Gaussian 16 GINC-CIBELES15 PAULAPLA Optimization bitertanol_RR CONF47 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-2508805/Gau-11364.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508805/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF47/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 CONF47 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 1.4075 0.9613 1.3917 1.3616 1.3339 1.4517 1.3366 1.307 1.3099 1.3488 1.5531 1.5343 1.5314 1.5286 1.5347 1.1009 1.0946 1.0939 1.0914 1.0908 1.093 1.0919 1.0877 1.0919 1.0923 1.0919 1.3893 1.3919 1.0788 1.3881 1.0813 1.3815 1.0828 1.0788 1.3919 1.3972 1.476 1.0827 1.0827 1.3965 1.3964 1.3868 1.0831 1.3867 1.0831 1.3883 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 48 108.9154 120.0755 121.5043 109.9686 128.4799 102.657 102.7222 107.8125 111.0592 111.8954 107.267 108.6668 109.9765 112.4912 102.5876 110.5796 115.2186 107.5187 108.3543 109.8343 109.4892 112.3191 110.2427 105.6229 109.2723 112.1176 109.8366 112.6903 106.8728 108.2095 106.8133 111.5407 109.8683 113.2685 107.0518 107.7686 107.0549 111.9546 112.6688 110.1978 108.0733 107.1422 106.5063 124.827 115.5114 119.6612 109.8628 123.6504 126.4857 119.4029 122.4039 118.179 120.1161 119.7649 120.1155 114.7884 121.923 123.2881 117.5172 121.1641 121.3165 121.9474 118.0154 120.0171 121.3534 118.5248 120.1061 120.9403 120.8024 118.2561 120.8655 119.9606 119.1634 120.885 119.9234 119.1774 120.2937 119.6114 120.0931 120.281 119.5955 120.1209 119.4179 120.2933 120.2888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -76.6643 158.9362 43.565 79.2927 -159.5208 -37.9362 -6.9249 172.843 -177.9756 -0.2744 -126.2599 113.0075 -4.9232 56.5004 -64.2323 177.8371 0.3598 -179.9989 177.856 -2.5027 0.1075 -179.6532 -0.2697 -179.8983 0.0997 179.8566 45.6689 162.7799 -76.3123 162.9142 -79.9748 40.933 -73.7669 43.3441 164.2519 54.7729 173.4372 -67.6076 -64.9041 53.7602 172.7155 176.2385 -65.0973 53.858 -52.497 -171.0421 69.2976 65.0808 -53.4644 -173.1246 -176.9099 64.545 -55.1152 53.4486 -68.6149 172.5863 -65.4831 172.4534 53.6546 177.3768 55.3133 -63.4855 -177.1998 -56.2606 59.3985 60.2239 -178.8369 -63.1778 -60.228 60.7112 176.3703 179.2598 -2.1393 -0.4991 178.1018 -179.4028 -0.0794 0.3779 179.7014 0.2856 178.6553 -178.3743 -0.0046 -0.0331 178.5295 -179.3542 -0.7916 0.054 -178.2838 179.5178 1.18 -0.1811 -178.7213 -179.6441 1.8157 36.2165 -143.384 -144.3401 36.0594 -179.3113 1.8772 0.2991 -178.5124 179.5037 0.8873 -0.1073 -178.7236 -0.2336 -179.7543 178.5874 -0.9334 -0.1516 -179.5656 178.4749 -0.9391 -0.0302 179.9669 179.4883 -0.5147 0.2209 -179.7762 179.6317 -0.3653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 713 A 688 A 1084 713 2137.4854124258 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= 1.52D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.54D-07 NBFU= 684 Berny optimization. local minimum Step number 16 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00219 0.00340 0.00383 0.00392 0.00541 0.00591 0.00894 0.01084 0.01809 0.01814 0.01835 0.02131 0.02152 0.02192 0.02198 0.02206 0.02216 0.02223 0.02232 0.02235 0.02239 0.02245 0.02251 0.02255 0.02256 0.02258 0.02279 0.02523 0.02631 0.02660 0.04035 0.04504 0.04864 0.05087 0.05154 0.05333 0.05359 0.05427 0.05594 0.05608 0.05652 0.05722 0.05784 0.06117 0.06450 0.08156 0.08656 0.14534 0.14972 0.15215 0.15819 0.15969 0.15995 0.15996 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16009 0.16031 0.16055 0.16101 0.16183 0.17101 0.17709 0.20157 0.21995 0.21998 0.22007 0.22395 0.22994 0.23340 0.23480 0.23731 0.24668 0.24931 0.25001 0.25329 0.26046 0.27159 0.29117 0.29336 0.29674 0.31772 0.33533 0.33655 0.34374 0.34457 0.34496 0.34579 0.34605 0.34629 0.34646 0.34681 0.34918 0.35089 0.35362 0.35624 0.35636 0.35659 0.35671 0.35694 0.35708 0.35732 0.35755 0.36126 0.36165 0.36264 0.37762 0.40311 0.42022 0.42827 0.42869 0.43173 0.44275 0.46582 0.46916 0.47052 0.47385 0.47542 0.47688 0.48184 0.49007 0.49845 0.50232 0.52170 0.55275 0.55943 0.57495 0.61843 0.66958 -5.05965185e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.70641 1.82000 2.65767 2.60853 2.56671 2.77290 2.54362 2.49493 2.50313 2.57542 2.95044 2.91519 2.91146 2.90483 2.91025 2.07281 2.06120 2.07102 2.06651 2.06465 2.06959 2.06814 2.05783 2.06680 2.06754 2.06753 2.63497 2.63885 2.03812 2.63575 2.04318 2.62270 2.04797 2.03975 2.64588 2.65534 2.80512 2.04861 2.04850 2.65363 2.65362 2.63288 2.04930 2.63318 2.04930 2.63656 2.05004 2.63653 2.05007 2.04941 1.90190 2.09811 2.12350 1.91547 2.24400 1.79225 1.79744 1.87359 1.94360 1.93966 1.88051 1.90696 1.91777 1.95043 1.79990 1.91779 2.02016 1.89169 1.88064 1.91095 1.89302 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0.00001 0.00004 0.00005 0.00014 0.00015 0.00011 0.00012 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 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 0.00001 2.70640 1.82000 2.65766 2.60851 2.56670 2.77290 2.54363 2.49493 2.50315 2.57543 2.95042 2.91520 2.91146 2.90482 2.91027 2.07281 2.06120 2.07102 2.06651 2.06466 2.06959 2.06815 2.05784 2.06681 2.06754 2.06753 2.63498 2.63885 2.03812 2.63576 2.04318 2.62271 2.04797 2.03975 2.64588 2.65534 2.80513 2.04861 2.04850 2.65363 2.65362 2.63289 2.04930 2.63319 2.04930 2.63657 2.05005 2.63653 2.05008 2.04941 1.90191 2.09810 2.12351 1.91548 2.24398 1.79224 1.79744 1.87360 1.94362 1.93965 1.88051 1.90696 1.91774 1.95044 1.79988 1.91782 2.02016 1.89171 1.88061 1.91094 1.89304 1.96398 1.93333 1.84399 1.91875 1.94223 1.91605 1.95470 1.87902 1.89190 1.87721 1.94227 1.90897 1.96005 1.87950 1.88627 1.88416 1.94227 1.95077 1.91970 1.89192 1.88325 1.87332 2.17949 2.00758 2.09610 1.91957 2.14674 2.21683 2.08038 2.12518 2.07743 2.09358 2.07828 2.11123 2.00004 2.12755 2.15559 2.05296 2.11540 2.11483 2.12692 2.06518 2.09072 2.11636 2.07520 2.09131 2.10923 2.11142 2.06253 2.11051 2.08748 2.08500 2.11001 2.08901 2.08394 2.09943 2.08774 2.09598 2.09980 2.08775 2.09560 2.08409 2.09936 2.09974 -1.42352 2.67837 0.67717 1.37211 -2.79954 -0.67290 -0.14207 3.00440 -3.12177 -0.00024 -2.25420 1.94204 -0.13512 0.91155 -1.17539 3.03063 0.00231 3.13402 3.12205 -0.02942 -0.00190 -3.13964 -0.00321 -3.13443 0.00326 3.14092 0.89229 2.94545 -1.22360 2.94678 -1.28325 0.83089 -1.19205 0.86110 2.97524 0.97000 3.04840 -1.15075 -1.12514 0.95326 3.03729 3.07516 -1.12963 0.95441 -0.90926 -2.98372 1.20802 1.14105 -0.93341 -3.02485 -3.06612 1.14260 -0.94884 0.91880 -1.19925 3.00487 -1.14551 3.01962 0.94055 3.07798 0.95993 -1.11914 -3.06546 -0.96781 1.06364 1.08250 -3.10303 -1.07158 -1.03759 1.06006 3.09151 3.13357 -0.02985 -0.01314 3.10663 -3.13624 -0.00878 0.00998 3.13745 0.00682 3.11942 -3.11355 -0.00095 -0.00025 3.11477 -3.12745 -0.01242 0.00266 -3.10953 -3.14017 0.03083 -0.00597 -3.12075 3.13686 0.02207 0.67171 -2.47056 -2.47116 0.66976 -3.14042 0.02236 0.00183 -3.11857 -3.14069 0.02366 0.00025 -3.11859 -0.00253 -3.13457 3.11790 -0.01414 -0.00164 -3.13359 3.11727 -0.01469 0.00110 -3.14055 3.13310 -0.00855 0.00096 -3.14057 3.13287 -0.00867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001395 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.060229e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4322 0.9631 1.4064 1.3804 1.3582 1.4674 1.346 1.3203 1.3246 1.3629 1.5613 1.5427 1.5407 1.5372 1.54 1.0969 1.0907 1.0959 1.0935 1.0926 1.0952 1.0944 1.089 1.0937 1.0941 1.0941 1.3944 1.3964 1.0785 1.3948 1.0812 1.3879 1.0837 1.0794 1.4001 1.4051 1.4844 1.0841 1.084 1.4042 1.4042 1.3933 1.0844 1.3934 1.0844 1.3952 1.0848 1.3952 1.0849 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.9708 120.213 121.6678 109.7486 128.5715 102.6882 102.9859 107.3487 111.3601 111.1341 107.7452 109.2606 109.8799 111.7516 103.1269 109.8815 115.7466 108.3857 107.7527 109.4896 108.4621 112.5273 110.7727 105.653 109.9356 111.2812 109.7817 111.9957 107.6606 108.3988 107.5557 111.2827 109.3756 112.302 107.687 108.0763 107.9554 111.283 111.7703 109.9909 108.4001 107.9029 107.3336 124.8773 115.024 120.0982 109.9836 122.998 127.0156 119.1963 121.764 119.0282 119.9532 119.0762 120.9655 114.5934 121.8994 123.5067 117.6256 121.2039 121.1705 121.8638 118.3263 119.7892 121.2588 118.9005 119.8232 120.8503 120.9761 118.1736 120.9234 119.6042 119.4614 120.8951 119.6916 119.4006 120.2886 119.6186 120.0905 120.31 119.6189 120.0687 119.4092 120.2847 120.3061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -81.5548 153.4654 38.8032 78.5948 -160.4218 -38.576 -8.1024 172.1718 -178.8526 -0.0178 -129.168 111.2593 -7.7533 52.2348 -67.3378 173.6496 0.1373 179.5652 178.8688 -1.7034 -0.1075 -179.8855 -0.1881 -179.5871 0.188 179.962 51.1197 168.7581 -70.1092 168.8324 -73.5292 47.6035 -68.3042 49.3343 170.467 55.5751 174.6588 -65.9353 -64.466 54.6176 174.0235 176.1919 -64.7245 54.6814 -52.1022 -170.9588 69.2095 65.3707 -53.4859 -173.3176 -175.6819 65.4614 -54.3702 52.6351 -68.7201 172.1577 -65.6407 173.0041 53.882 176.3469 54.9917 -64.1305 -175.6427 -55.4551 60.9389 62.0179 -177.7945 -61.4005 -59.4544 60.7332 177.1272 179.5339 -1.7154 -0.7533 177.9974 -179.6871 -0.4974 0.5729 179.7626 0.39 178.7298 -178.3953 -0.0555 -0.015 178.4631 -179.1891 -0.711 0.1535 -178.1625 -179.9155 1.7685 -0.3426 -178.8069 179.7264 1.2622 38.4785 -141.5612 -141.593 38.3673 -179.9341 1.2807 0.1045 -178.6808 -179.947 1.3561 0.0144 -178.6825 -0.1445 -179.5972 178.6424 -0.8103 -0.0941 -179.5415 178.6066 -0.8408 0.0632 -179.94 179.5133 -0.4899 0.0549 -179.9419 179.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524700362 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 3.539008 0.000000 2.675232 2.327051 0.000000 3.198328 3.411398 1.333892 0.000000 4.187295 4.156140 2.166123 2.237308 0.000000 2.462836 2.990643 3.865118 4.793673 5.770658 0.000000 1.407505 2.391057 2.450413 3.439181 4.243570 1.553077 0.000000 2.297367 1.391659 1.451716 2.431164 3.580022 2.607386 1.534704 0.000000 2.779917 4.450629 4.921547 5.754139 6.599328 1.534285 2.494779 3.885688 0.000000 3.776939 3.007330 4.555658 5.688502 6.340058 1.531363 2.542900 3.298722 2.468585 0.000000 3.123361 3.356165 4.333796 4.976994 6.440953 1.528593 2.553282 2.964270 2.488356 2.506209 0.000000 4.664610 1.361624 3.040188 3.786935 4.694470 4.108423 3.655567 2.385367 5.625799 4.038615 4.070602 0.000000 3.401180 2.981576 1.336592 2.187112 1.309910 4.606292 3.127149 2.511710 5.528761 5.058409 5.373750 3.735392 0.000000 5.017578 2.438253 3.183525 3.419539 4.718445 4.913266 4.333168 2.856721 6.386915 5.158371 4.580906 1.389345 4.066268 0.000000 5.835208 2.328931 4.299199 5.124877 5.748688 4.849514 4.662413 3.619131 6.359018 4.345292 4.846404 1.391896 4.762577 2.404504 0.000000 4.015114 4.278851 2.061912 1.306988 1.348759 5.792221 4.313722 3.460070 6.651579 6.592196 6.169006 4.649629 2.076818 4.323454 5.875366 0.000000 7.308120 4.165219 5.454249 5.756697 6.695175 6.696364 6.414711 5.063904 8.227438 6.495991 6.272999 2.806883 6.071027 2.430842 2.422684 6.469948 0.000000 6.387541 3.678125 4.500701 4.583503 5.791392 6.154355 5.696886 4.240383 7.649970 6.267137 5.671960 2.398080 5.275949 1.388112 2.759664 5.360582 1.391908 0.000000 7.040407 3.607182 5.340267 5.953627 6.648429 6.102494 5.946996 4.782044 7.624635 5.621293 5.886634 2.403214 5.822670 2.772637 1.381469 6.664032 1.397237 2.384692 0.000000 8.738756 5.640893 6.842545 7.021363 7.941089 8.117744 7.879378 6.515330 9.643800 7.885107 7.595492 4.282863 7.428106 3.783001 3.777544 7.665347 1.475998 2.498459 2.504931 0.000000 9.275082 6.486728 7.505761 7.483308 8.664590 8.751966 8.555617 7.171612 10.243534 8.686279 8.022135 5.142554 8.237232 4.368497 4.868442 8.190175 2.499682 3.007412 3.702807 1.396520 0.000000 9.747124 6.451946 7.737254 8.016478 8.643028 9.038235 8.793091 7.469597 10.569125 8.622616 8.654137 5.139570 8.139954 4.868536 4.360963 8.532029 2.497875 3.691409 3.009864 1.396401 2.397209 0.000000 10.655647 7.850521 8.847556 8.778709 9.902128 10.118686 9.941409 8.553797 11.607386 10.012219 9.360094 6.498720 9.536437 5.737339 6.129195 9.423491 3.775188 4.362232 4.872885 2.420832 1.386754 2.769324 0.000000 11.069247 7.821838 9.045691 9.238693 9.884888 10.366707 10.146511 8.805426 11.895079 9.956120 9.906342 6.496441 9.453689 6.127232 5.733966 9.723762 3.774108 4.859824 4.369039 2.420940 2.769652 1.386728 2.397380 0.000000 11.487082 8.444127 9.547494 9.584834 10.464477 10.861687 10.670474 9.292495 12.376812 10.593824 10.229482 7.086224 10.091596 6.499145 6.499891 10.132497 4.279456 5.137026 5.148616 2.803495 2.406789 2.406523 1.388269 1.388166 0.000000 2.069371 2.636981 2.690029 3.861685 4.054315 2.157147 1.100871 2.152036 2.837337 2.608723 3.464745 3.992669 2.870262 4.855317 4.830241 4.463283 6.798802 6.202594 6.180328 8.274534 9.087040 9.053873 10.460714 10.431993 11.077423 0.000000 2.522183 2.071644 2.039942 2.446749 4.173763 2.876351 2.159220 1.094552 4.122008 3.794128 2.660298 2.594278 3.325235 2.624031 3.906286 3.697437 4.926206 3.940478 4.881777 6.309298 6.766804 7.411384 8.145120 8.688285 9.017587 3.056706 0.000000 2.981602 4.752613 5.056386 5.981124 6.459078 2.194217 2.710557 4.225355 1.093933 2.769797 3.461855 6.037657 5.406244 6.894937 6.730373 6.702792 8.748245 8.201152 8.061491 10.196073 10.895000 11.040630 12.266928 12.395953 12.966839 2.629802 4.685494 0.000000 3.838732 5.113861 5.887488 6.735557 7.632621 2.163722 3.452489 4.734614 1.091415 2.642574 2.762221 6.195795 6.518694 7.009471 6.769728 7.683217 8.655065 8.190046 7.985602 10.024695 10.605527 10.928178 11.940084 12.226606 12.698294 3.768997 4.897945 1.755264 0.000000 2.558945 4.971834 5.047012 5.656210 6.683366 2.198884 2.823304 4.140698 1.090810 3.446319 2.713956 6.097770 5.755599 6.658444 6.988114 6.567436 8.658822 7.934597 8.208695 10.059956 10.546733 11.076468 11.911667 12.382680 12.771570 3.358856 4.180066 1.769840 1.752080 0.000000 3.967839 3.334043 4.668493 5.904302 6.167733 2.183762 2.746609 3.648176 2.761877 1.092999 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6.810115 5.347971 4.492462 7.632888 7.669620 7.062553 5.599787 3.144923 5.063439 6.836730 1.079389 7.149403 5.957467 7.510195 8.242008 8.666713 9.120497 9.843616 10.246613 10.582118 5.537091 4.578370 7.703702 8.668163 7.430726 7.730017 8.699961 7.509679 6.670805 6.873225 8.148944 5.385635 4.174119 4.218489 7.430376 0.000000 6.989520 4.586068 5.007941 4.856735 6.077668 6.976156 6.430195 4.933230 8.472462 7.081699 6.504938 3.379273 5.752774 2.134371 3.858783 5.529348 2.154947 1.084078 3.389093 2.727873 2.798778 3.981335 4.058251 4.949029 4.987034 6.972339 4.502763 8.980750 9.043199 8.722222 7.598350 7.828871 6.204901 6.661860 5.525375 7.271769 7.916880 6.272905 2.433823 4.942356 5.909202 0.000000 8.005482 4.476167 6.347802 7.089823 7.543586 6.842717 6.789854 5.752592 8.300984 6.004338 6.855764 3.386287 6.668622 3.872420 2.134359 7.726405 2.159764 3.388558 1.084019 2.732625 3.987375 2.801431 4.955759 4.062250 4.992799 6.910353 5.916056 8.582969 8.580157 9.031359 6.246537 6.509686 4.937094 7.614195 5.936297 7.311394 8.729421 6.469523 4.953224 2.469481 8.522966 4.295937 0.000000 8.837420 6.267881 7.175233 7.107048 8.417013 8.351603 8.169467 6.798397 9.857742 8.252663 7.632981 4.967820 7.981237 4.049579 4.940140 7.877363 2.721533 2.791431 3.978410 2.156957 1.084442 3.395647 2.145562 3.867278 3.396461 8.777034 6.266431 10.486278 10.218618 10.172293 8.900943 8.769149 7.273691 7.900003 6.554476 8.141826 9.777178 8.389652 4.546199 5.924729 8.246608 2.373919 4.458087 0.000000 9.688990 6.221915 7.585165 8.068644 8.311624 8.917869 8.610867 7.361430 10.412143 8.225934 8.891983 4.982939 7.751488 4.955915 4.053835 8.458721 2.725641 3.977451 2.796946 2.157887 3.396224 1.084441 3.867776 2.145051 3.396324 8.708255 7.472619 10.663633 10.794769 11.062395 8.408669 8.820121 7.175164 9.512857 7.921166 9.447614 10.455430 7.669780 5.919670 4.581714 9.055474 4.452980 2.374684 4.298320 0.000000 11.293956 8.615306 9.526834 9.408638 10.566029 10.762785 10.608267 9.225877 12.271142 10.556671 10.029088 7.269153 10.229036 6.411963 7.010763 10.052218 4.659015 5.063302 5.808394 3.411840 2.147567 3.868349 1.084837 3.395034 2.154341 11.172707 8.724304 12.894774 12.581595 12.611401 11.176512 11.010650 9.536442 10.314051 8.942428 10.461363 12.232783 10.606816 6.920265 7.912596 10.314482 4.568424 5.934513 2.462818 4.952604 0.000000 11.972322 8.580786 9.844481 10.162112 10.493307 11.202004 10.950305 9.648785 12.714507 10.527514 11.010298 7.278645 10.058274 7.021894 6.412973 10.524922 4.660643 5.805053 5.067752 3.411735 3.867846 2.147726 3.394906 1.084853 2.154107 11.118043 9.627162 13.034178 13.045084 13.334578 10.781582 11.040294 9.452859 11.590322 9.980053 11.496912 12.781583 10.053236 7.894951 6.957839 10.984972 5.927332 4.571558 4.952122 2.461990 4.295391 0.000000 12.674218 9.577495 10.671314 10.738055 11.476906 12.004385 11.812801 10.437050 13.538011 11.539906 11.507647 8.201692 11.126304 7.604415 7.599274 11.217813 5.387474 6.228349 6.232559 3.903070 3.401886 3.402348 2.156119 2.156330 1.084500 12.188514 10.157515 14.025843 13.842506 14.024790 11.992197 12.003569 10.463816 11.946812 10.421427 11.947215 13.565818 11.325859 8.307313 8.337603 11.539547 5.984038 5.990011 4.291488 4.291278 2.486034 2.486017 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4068569 0.1012406 0.0892077 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= 705 705 705 705 705 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.5274147764 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 -0.0525315214 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 2115.3542837691 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 -0.0518684323 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 2125.3316516086 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 -0.0523841513 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 2122.6576346847 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 -0.0523511881 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.0043636488 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 -0.0523779050 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 2122.8740094838 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 -0.0523739254 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.0495136498 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 -0.0523887928 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.0366715489 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 -0.0523917366 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.0011694391 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 -0.0523933596 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 2122.9849406121 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 -0.0523955004 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 2122.9738224095 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 -0.0524015956 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 2122.9642284765 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 -0.0524026241 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 2122.9837939872 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 -0.0524039072 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 2122.9773304980 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 -0.0524031123 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 2122.9818389602 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 -0.0524035103 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= 1.00D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.65D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 703 703 704 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.40059817327 -1090.66894593259 -0.268347759320 -1090.99557373946 -0.326627806870 -1091.02334206776 -0.027768328291 -1091.03352288629 -0.010180818534 -1091.03403613554 -0.000513249256 -1091.03409310552 -0.000056969974 -1091.03409691428 -0.000003808763 -1091.03409711987 -0.000000205586 -1091.03409715350 -0.000000033628 -1091.03409715520 -0.000000001705 -1091.03409715535 -0.000000000152 -1091.03409715547 -0.000000000122 -1091.03409715554 -0.000000000061 -1091.03409716 14 1.086959817864e+03 -6.814029112125e+03 2.498606374734e+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. -5.59717685e-01 -1.82309249e+00 -3.94577672e-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 -0.008098932 0.009910130 0.003399142 -0.006595973 -0.010073759 -0.004252022 -0.000818843 -0.010277979 0.000886293 0.004026446 0.009710542 0.015691236 -0.001723166 0.007454556 -0.013927679 -0.000640095 -0.001758919 0.001563187 0.006448137 -0.009310211 -0.005438135 -0.003222498 0.001362250 0.008362570 -0.005609165 -0.001605576 0.001681576 0.002760545 -0.004628642 -0.002350314 0.003063345 0.000545043 0.004911106 0.006757261 0.000197727 0.001393537 -0.002560670 -0.014136434 -0.008001864 -0.001976879 0.005470121 0.001643742 -0.001221615 -0.004433304 -0.002218918 0.001086312 0.017204894 -0.002413734 0.002606287 0.000108366 0.000357196 0.000747922 0.004692743 0.001991472 0.001684907 -0.004685741 -0.001627076 -0.002914748 -0.000183506 -0.000484028 -0.001682962 0.002541641 0.004397208 -0.000334466 -0.002777462 -0.004631703 0.001660645 0.002378323 0.003845809 0.002765514 -0.002192335 -0.003275470 0.005413470 0.000251292 0.000685136 0.000624095 0.001857233 0.000926285 -0.001279841 -0.000949173 -0.001795099 -0.000049003 0.000370908 -0.001970491 0.000437771 -0.001447745 0.000842020 0.000222180 0.001812744 0.000199693 -0.000933199 0.000377276 -0.001462505 -0.000667716 -0.000985649 0.001693910 0.001769714 0.002091425 -0.000430033 -0.000903182 0.001740921 -0.000314197 0.001208506 0.000383371 -0.001739892 -0.001011431 -0.001597352 0.000667050 -0.002194004 0.001103406 0.000037030 0.000301617 -0.000699734 0.001209534 -0.000844858 -0.000775704 -0.000515336 -0.001783098 0.000029824 -0.000045046 0.000009140 0.000654754 0.000215968 0.000708730 0.000705007 0.000204607 0.000894661 -0.000513121 -0.000143304 -0.000888569 0.000242057 0.000365917 -0.000636971 -0.000328136 -0.000598292 0.000653202 0.000767629 0.001355850 0.001125080 -0.000665955 -0.001144841 0.001616399 0.000062252 0.000252903 0.017204894 0.004055073 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03764686439 -1091.03764771023 -0.000000845839 -1091.03764770432 0.000000005913 -1091.03764772555 -0.000000021232 -1091.03764772561 -0.000000000063 -1091.03764772580 -0.000000000191 -1091.03764772584 -0.000000000039 -1091.03764772585 -0.000000000010 -1091.03764773 8 1.086287391219e+03 -6.784538540108e+03 2.484287739216e+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) PT93494.900S Thu Jul 8 13:28:51 2021 -4.36698159e-01 -1.78847182e+00 -4.61652444e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0376477 3.78E-9 5.814E-6 14.439741,-6.4084791,-8.031262,10.0395777,-0.1893309,9.0520559 C01 [X(C20H23N3O2)] -0.4950102 -1.7644635 0.4940578 0.000016098 -0.000008650 -0.000004118 0.000013478 0.000006658 -0.000013366 -0.000003456 0.000020621 0.000018746 -0.000000629 -0.000013973 0.000015542 -0.000004819 0.000010908 -0.000005032 0.000002546 -0.000008333 0.000002764 -0.000021790 0.000019575 0.000001372 0.000002846 0.000001163 0.000014161 -0.000003016 0.000001148 0.000003038 -0.000006133 0.000002820 0.000002355 0.000001889 0.000001250 -0.000001283 -0.000017561 -0.000009319 0.000003637 0.000002226 -0.000015660 -0.000011248 0.000004235 0.000002420 -0.000001879 -0.000000395 0.000000018 0.000000829 0.000007244 0.000011541 -0.000004675 -0.000001442 -0.000003982 -0.000001776 0.000002086 0.000002482 0.000000419 0.000000868 -0.000001368 -0.000002365 0.000002564 -0.000000890 -0.000001019 -0.000000981 -0.000003290 0.000000587 -0.000003223 -0.000003438 -0.000005177 0.000001625 -0.000003589 -0.000000755 0.000001777 -0.000002922 -0.000003428 0.000000983 -0.000004773 -0.000002913 0.000003777 0.000001682 -0.000000621 0.000002066 0.000000981 -0.000000008 -0.000001448 0.000002862 -0.000001030 0.000000103 0.000001261 -0.000000446 0.000000085 0.000001944 0.000001584 -0.000000310 0.000002103 -0.000002094 -0.000001521 0.000000842 0.000000160 0.000000550 0.000000836 -0.000001385 0.000000607 0.000001020 0.000002231 0.000001473 0.000000576 -0.000000611 -0.000000208 -0.000001911 0.000000460 0.000000023 0.000004047 0.000003445 -0.000001516 0.000004442 0.000001846 -0.000000093 -0.000000456 0.000001695 -0.000001444 -0.000000358 -0.000001366 0.000001281 0.000001413 0.000004554 0.000001156 -0.000001819 0.000000959 -0.000001218 -0.000001664 -0.000001945 0.000000208 -0.000003800 -0.000001138 -0.000002215 -0.000001410 -0.000002812 0.000001679 -0.000005032 -0.000001449 -0.000000820 -0.000003259 -0.000003551 0.000000761 -0.000004717 -0.000002893 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-CIBELES15 PAULAPLA Optimization bitertanol_RR CONF47 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 CONF47 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/CONF47/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 1.4322 0.9631 1.4064 1.3804 1.3582 1.4674 1.346 1.3203 1.3246 1.3629 1.5613 1.5427 1.5407 1.5372 1.54 1.0969 1.0907 1.0959 1.0935 1.0926 1.0952 1.0944 1.089 1.0937 1.0941 1.0941 1.3944 1.3964 1.0785 1.3948 1.0812 1.3879 1.0837 1.0794 1.4001 1.4051 1.4844 1.0841 1.084 1.4042 1.4042 1.3933 1.0844 1.3934 1.0844 1.3952 1.0848 1.3952 1.0849 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.9708 120.213 121.6678 109.7486 128.5715 102.6882 102.9859 107.3487 111.3601 111.1341 107.7452 109.2606 109.8799 111.7516 103.1269 109.8815 115.7466 108.3857 107.7527 109.4896 108.4621 112.5273 110.7727 105.653 109.9356 111.2812 109.7817 111.9957 107.6606 108.3988 107.5557 111.2827 109.3756 112.302 107.687 108.0763 107.9554 111.283 111.7703 109.9909 108.4001 107.9029 107.3336 124.8773 115.024 120.0982 109.9836 122.998 127.0156 119.1963 121.764 119.0282 119.9532 119.0762 120.9655 114.5934 121.8994 123.5067 117.6256 121.2039 121.1705 121.8638 118.3263 119.7892 121.2588 118.9005 119.8232 120.8503 120.9761 118.1736 120.9234 119.6042 119.4614 120.8951 119.6916 119.4006 120.2886 119.6186 120.0905 120.31 119.6189 120.0687 119.4092 120.2847 120.3061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -81.5548 153.4654 38.8032 78.5948 -160.4218 -38.576 -8.1024 172.1718 -178.8526 -0.0178 -129.168 111.2593 -7.7533 52.2348 -67.3378 173.6496 0.1373 179.5652 178.8688 -1.7034 -0.1075 -179.8855 -0.1881 -179.5871 0.188 179.962 51.1197 168.7581 -70.1092 168.8324 -73.5292 47.6035 -68.3042 49.3343 170.467 55.5751 174.6588 -65.9353 -64.466 54.6176 174.0235 176.1919 -64.7245 54.6814 -52.1022 -170.9588 69.2095 65.3707 -53.4859 -173.3176 -175.6819 65.4614 -54.3702 52.6351 -68.7201 172.1577 -65.6407 173.0041 53.882 176.3469 54.9917 -64.1305 -175.6427 -55.4551 60.9389 62.0179 -177.7945 -61.4005 -59.4544 60.7332 177.1272 179.5339 -1.7154 -0.7533 177.9974 -179.6871 -0.4974 0.5729 179.7626 0.39 178.7298 -178.3953 -0.0555 -0.015 178.4631 -179.1891 -0.711 0.1535 -178.1625 -179.9155 1.7685 -0.3426 -178.8069 179.7264 1.2622 38.4785 -141.5612 -141.593 38.3673 -179.9341 1.2807 0.1045 -178.6808 -179.947 1.3561 0.0144 -178.6825 -0.1445 -179.5972 178.6424 -0.8103 -0.0941 -179.5415 178.6066 -0.8408 0.0632 -179.94 179.5133 -0.4899 0.0549 -179.9419 179.4998 -0.497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00170 0.00205 0.00261 0.00335 0.00369 0.00392 0.00426 0.00434 0.00702 0.00813 0.01377 0.01605 0.01672 0.01727 0.01773 0.01807 0.02134 0.02167 0.02288 0.02344 0.02351 0.02454 0.02488 0.02611 0.02649 0.02813 0.02840 0.02900 0.02931 0.03183 0.03639 0.04111 0.04443 0.04537 0.04554 0.04582 0.04672 0.04675 0.04826 0.05101 0.05320 0.05752 0.06064 0.06170 0.06395 0.07298 0.07455 0.08190 0.10787 0.10835 0.11109 0.11468 0.11655 0.11740 0.11801 0.11882 0.11914 0.11973 0.12145 0.12373 0.12636 0.12757 0.12983 0.13295 0.14109 0.14449 0.14532 0.15419 0.15789 0.16076 0.17048 0.17466 0.17821 0.18378 0.18459 0.19288 0.19348 0.19391 0.19448 0.19544 0.20013 0.20847 0.21342 0.22292 0.23039 0.24333 0.25489 0.26867 0.27433 0.28059 0.28715 0.29144 0.30085 0.31192 0.31970 0.32315 0.32775 0.32941 0.33022 0.33150 0.33208 0.33333 0.33500 0.33798 0.34003 0.34099 0.34190 0.34977 0.35295 0.35470 0.35513 0.35586 0.35686 0.35694 0.35860 0.35989 0.36108 0.36287 0.36892 0.37319 0.38191 0.39632 0.40144 0.40519 0.40716 0.41052 0.42611 0.44514 0.45384 0.45656 0.45931 0.46413 0.49776 0.49879 0.50244 0.52908 0.55378 0.61595 Angle between quadratic step and forces= 75.02 degrees. 1 2 0.00077960 0.00000052 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.70641 1.82000 2.65767 2.60853 2.56671 2.77290 2.54362 2.49493 2.50313 2.57542 2.95044 2.91519 2.91146 2.90483 2.91025 2.07281 2.06120 2.07102 2.06651 2.06465 2.06959 2.06814 2.05783 2.06680 2.06754 2.06753 2.63497 2.63885 2.03812 2.63575 2.04318 2.62270 2.04797 2.03975 2.64588 2.65534 2.80512 2.04861 2.04850 2.65363 2.65362 2.63288 2.04930 2.63318 2.04930 2.63656 2.05004 2.63653 2.05007 2.04941 1.90190 2.09811 2.12350 1.91547 2.24400 1.79225 1.79744 1.87359 1.94360 1.93966 1.88051 1.90696 1.91777 1.95043 1.79990 1.91779 2.02016 1.89169 1.88064 1.91095 1.89302 1.96397 1.93335 1.84399 1.91874 1.94222 1.91605 1.95469 1.87903 1.89192 1.87720 1.94225 1.90896 1.96004 1.87949 1.88629 1.88418 1.94225 1.95076 1.91970 1.89194 1.88326 1.87333 2.17952 2.00755 2.09611 1.91958 2.14672 2.21684 2.08037 2.12518 2.07743 2.09358 2.07827 2.11125 2.00003 2.12755 2.15560 2.05295 2.11541 2.11482 2.12692 2.06518 2.09072 2.11637 2.07521 2.09131 2.10923 2.11143 2.06252 2.11051 2.08749 2.08500 2.11002 2.08901 2.08393 2.09943 2.08774 2.09598 2.09981 2.08774 2.09559 2.08408 2.09936 2.09974 -1.42340 2.67848 0.67724 1.37174 -2.79989 -0.67328 -0.14141 3.00496 -3.12157 -0.00031 -2.25441 1.94184 -0.13532 0.91167 -1.17527 3.03076 0.00240 3.13400 3.12185 -0.02973 -0.00188 -3.13959 -0.00328 -3.13439 0.00328 3.14093 0.89221 2.94538 -1.22364 2.94668 -1.28333 0.83084 -1.19213 0.86105 2.97521 0.96997 3.04837 -1.15079 -1.12514 0.95326 3.03728 3.07513 -1.12966 0.95437 -0.90935 -2.98379 1.20793 1.14093 -0.93351 -3.02496 -3.06623 1.14252 -0.94894 0.91866 -1.19939 3.00472 -1.14565 3.01949 0.94042 3.07783 0.95979 -1.11929 -3.06554 -0.96787 1.06359 1.08242 -3.10310 -1.07164 -1.03768 1.05999 3.09145 3.13346 -0.02994 -0.01315 3.10664 -3.13613 -0.00868 0.01000 3.13745 0.00681 3.11942 -3.11358 -0.00097 -0.00026 3.11477 -3.12744 -0.01241 0.00268 -3.10952 -3.14012 0.03087 -0.00598 -3.12077 3.13682 0.02203 0.67158 -2.47071 -2.47126 0.66964 -3.14044 0.02235 0.00182 -3.11857 -3.14067 0.02367 0.00025 -3.11860 -0.00252 -3.13456 3.11790 -0.01414 -0.00164 -3.13359 3.11727 -0.01467 0.00110 -3.14055 3.13310 -0.00855 0.00096 -3.14058 3.13286 -0.00867 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 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 0.00001 -0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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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0.00006 0.00007 0.00030 0.00022 0.00026 0.00028 0.00020 0.00024 0.00035 0.00027 0.00031 0.00021 0.00022 0.00003 0.00004 -0.00022 -0.00020 -0.00005 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00006 -0.00005 0.00002 0.00005 0.00004 0.00007 0.00010 0.00012 0.00007 0.00009 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00000 0.00003 -0.00003 -0.00005 0.00002 0.00003 0.00004 0.00003 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -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 0.00004 -0.00003 0.00003 0.00003 -0.00006 -0.00000 0.00000 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7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.9818389602 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 -0.0524035103 PCM SMD-Coulomb. 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4068569 0.1012406 0.0892077 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= 1.00D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.65D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 704 704 704 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03764772589 -1091.03764773 1 1.086287389933e+03 -6.784538544541e+03 2.484287744935e+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. 14949 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.53D+02 1.23D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 5.24D+01 1.37D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 4.29D-01 8.37D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.89D-03 3.69D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 4.59D-06 1.76D-04. 129 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 6.63D-09 1.00D-05. 46 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 9.09D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.20D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 898 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.179 -6.110 302.682 10.775 25.817 341.696 458.564 -6.215 330.936 13.025 33.127 405.086 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82355.300S Thu Jul 8 14:54:44 2021 -4.36698382e-01 -1.78847250e+00 -4.61652218e-01 4.49179314e+02 -6.10954186e+00 3.02681599e+02 1.07745644e+01 2.58170600e+01 3.41696499e+02 -6.9493 -5.2761 -0.0008 -0.0003 0.0004 5.6755 17.9491 27.6657 29.3384 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/CONF47/ #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 CONF47 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 2122.9818389602 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 -0.0524035103 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.574135 0.000000 2.710918 2.346921 0.000000 3.224477 3.471411 1.358244 0.000000 4.265441 4.175346 2.187465 2.257904 0.000000 2.479124 3.015246 3.900803 4.832581 5.845778 0.000000 1.432168 2.391942 2.475434 3.471499 4.310806 1.561303 0.000000 2.329088 1.406376 1.467354 2.467915 3.617323 2.626473 1.540040 0.000000 2.826942 4.450815 4.960054 5.817438 6.666565 1.542653 2.500768 3.916210 0.000000 3.822651 2.938494 4.566450 5.700790 6.415633 1.540677 2.561959 3.262897 2.490430 0.000000 3.068840 3.496992 4.381860 5.004049 6.510571 1.537167 2.555620 3.023468 2.511392 2.519371 0.000000 4.728503 1.380376 3.065099 3.863421 4.692789 4.154976 3.679908 2.416020 5.665559 3.949134 4.258345 0.000000 3.475985 2.976805 1.346028 2.211813 1.324599 4.673775 3.186149 2.535317 5.577717 5.122992 5.450374 3.709981 0.000000 5.101742 2.459864 3.197633 3.490366 4.687404 4.976270 4.372988 2.891106 6.476401 5.075642 4.767019 1.394369 4.019141 0.000000 5.887829 2.342253 4.329374 5.210331 5.750511 4.883046 4.674607 3.647038 6.362448 4.234640 5.052238 1.396419 4.738823 2.418088 0.000000 4.070251 4.330169 2.091808 1.320259 1.362856 5.853915 4.369389 3.504957 6.726669 6.640831 6.214868 4.700755 2.103153 4.354247 5.936515 0.000000 7.393972 4.190932 5.484477 5.849188 6.668097 6.757157 6.452174 5.105107 8.297657 6.387247 6.499897 2.814244 6.027190 2.442880 2.434033 6.520540 0.000000 6.480949 3.704776 4.522311 4.664121 5.753326 6.223450 5.742070 4.280910 7.749000 6.173218 5.880804 2.405632 5.225715 1.394779 2.775088 5.395419 1.400141 0.000000 7.109269 3.628362 5.374501 6.048850 6.638720 6.148519 5.971174 4.818910 7.652659 5.507221 6.112889 2.410703 5.790420 2.788655 1.387873 6.726089 1.405144 2.399866 0.000000 8.836200 5.674896 6.883033 7.125103 7.918994 8.184948 7.925696 6.565357 9.725682 7.775249 7.829947 4.298639 7.391333 3.803319 3.795712 7.725543 1.484405 2.513445 2.517350 0.000000 9.384406 6.521609 7.555727 7.596199 8.662029 8.815284 8.607540 7.224120 10.346313 8.558041 8.236133 5.158969 8.217676 4.397138 4.881645 8.265522 2.512599 3.035020 3.710222 1.404240 0.000000 9.844912 6.495653 7.782148 8.124472 8.615018 9.115547 8.844134 7.527793 10.640787 8.535657 8.909669 5.166202 8.100404 4.892738 4.395100 8.592053 2.514158 3.707045 3.039081 1.404234 2.409521 0.000000 10.772628 7.892632 8.907072 8.902034 9.907943 10.185988 9.999628 8.613876 11.714307 9.885238 9.578120 6.522662 9.524992 5.772809 6.149640 9.509814 3.794928 4.394952 4.887337 2.433904 1.393260 2.783553 0.000000 11.176249 7.871221 9.100501 9.357632 9.867914 10.446575 10.204012 8.870269 11.974817 9.865307 10.162615 6.528409 9.424757 6.158969 5.770727 9.795991 3.795890 4.883592 4.399169 2.433696 2.783032 1.393418 2.409328 0.000000 11.603460 8.493080 9.609529 9.711722 10.463698 10.937188 10.731579 9.358669 12.473080 10.483681 10.469402 7.117195 10.075766 6.536230 6.530624 10.217734 4.302974 5.168417 5.172537 2.818570 2.418388 2.418768 1.395207 1.395189 0.000000 2.079116 2.614593 2.703297 3.885497 4.117595 2.172821 1.096882 2.145928 2.795119 2.687261 3.484503 3.989261 2.925536 4.862545 4.814551 4.511298 6.801757 6.212981 6.172828 8.285847 9.106298 9.068405 10.486265 10.453462 11.104096 0.000000 2.571464 2.083992 2.050977 2.481450 4.206278 2.890936 2.169546 1.090740 4.195750 3.717825 2.703141 2.627489 3.342482 2.676163 3.936279 3.739942 4.980565 3.999007 4.925806 6.372633 6.832552 7.481898 8.217671 8.765104 9.095862 3.054278 0.000000 3.071413 4.673648 5.068740 6.035132 6.510155 2.192733 2.707730 4.218198 1.095935 2.777096 3.477933 5.988085 5.425977 6.905428 6.624006 6.771140 8.712975 8.210945 7.974639 10.169055 10.900156 10.991393 12.273654 12.354475 12.951405 2.559608 4.729778 0.000000 3.873174 5.125076 5.928589 6.794594 7.705711 2.171978 3.462641 4.765563 1.093549 2.671874 2.782982 6.242341 6.576427 7.100478 6.784099 7.757320 8.731235 8.291622 8.022803 10.111153 10.705250 11.009854 12.042876 12.313856 12.795419 3.752390 4.959010 1.767510 0.000000 2.556365 4.995994 5.075197 5.713560 6.720348 2.199093 2.803546 4.180449 1.092567 3.464049 2.734696 6.183642 5.777251 6.807477 7.042911 6.623891 8.803361 8.106410 8.301444 10.225132 10.746667 11.224434 12.120265 12.545554 12.962857 3.267597 4.293884 1.775002 1.763610 0.000000 4.043192 3.165189 4.651825 5.905377 6.227384 2.190432 2.759915 3.575505 2.783999 1.095178 3.482685 4.290355 4.920005 5.526505 4.480996 6.669470 6.802693 6.648506 5.813560 8.206970 9.115366 8.842578 10.435671 10.197818 10.932093 2.427543 4.279187 2.622560 3.070518 3.812546 0.000000 4.613595 3.952487 5.618967 6.701329 7.498097 2.165690 3.501177 4.271569 2.656128 1.094415 2.793509 4.824708 6.211340 5.921708 4.957026 7.686830 7.042769 6.924305 6.125923 8.357077 9.086233 9.103535 10.372401 10.386776 10.972620 3.669024 4.584908 3.040979 2.369178 3.655572 1.767896 0.000000 4.258863 2.357282 4.398079 5.517581 6.294615 2.198382 2.907379 3.062750 3.462727 1.088959 2.746197 3.091596 5.004088 4.271022 3.221049 6.484780 5.357543 5.252439 4.448147 6.720766 7.528259 7.466530 8.840614 8.787502 9.410708 3.115977 3.452062 3.807484 3.663811 4.338750 1.767863 1.765890 0.000000 2.726515 4.034162 4.345817 4.704979 6.404926 2.186217 2.755615 3.202367 2.811314 3.482380 1.093704 4.781569 5.502001 5.041540 5.765365 5.931425 6.992833 6.185217 6.783819 8.304631 8.598080 9.464911 9.938545 10.696963 10.916734 3.794883 2.674556 3.794902 3.228185 2.592526 4.338493 3.804522 3.752971 0.000000 3.587864 3.011038 4.190459 4.778639 6.376123 2.192589 2.891123 2.790574 3.478792 2.743695 1.094094 3.464323 5.323912 3.884801 4.228864 6.032315 5.481261 4.893175 5.170198 6.775171 7.152298 7.882895 8.488680 9.112235 9.387581 3.815231 2.307247 4.344456 3.750876 3.782556 3.746434 3.122893 2.517855 1.774446 0.000000 3.996912 4.391131 5.463243 6.094580 7.584211 2.170213 3.502264 4.081176 2.696202 2.790364 1.094088 5.076277 6.495434 5.633389 5.680791 7.307788 7.128464 6.635883 6.676574 8.387825 8.748341 9.446844 10.044582 10.657758 10.934685 4.317149 3.768704 3.733778 2.518653 2.966313 3.808177 2.618855 3.108080 1.768871 1.762768 0.000000 0.963102 4.274177 3.410360 3.957347 4.639496 2.818649 1.968622 3.148374 2.662372 4.106056 3.639642 5.519254 3.901041 5.992209 6.602128 4.605419 8.247263 7.380749 7.877228 9.705314 10.300696 10.667979 11.691273 12.016298 12.490508 2.217292 3.514706 2.649752 3.732997 2.291707 4.154858 4.816197 4.726668 3.326010 4.319987 4.424749 0.000000 3.818058 2.927258 2.134541 3.238571 2.153586 4.593153 3.234269 2.858766 5.438804 4.771009 5.597928 3.790440 1.078528 4.425342 4.570199 3.160940 6.184559 5.600393 5.711248 7.566774 8.528566 8.145170 9.828314 9.498175 10.270612 2.647277 3.853019 5.130535 6.385440 5.808359 4.364864 5.849989 4.689301 5.823511 5.514810 6.569022 4.099553 0.000000 4.581873 2.761275 2.693434 2.632465 4.189575 4.926543 4.144511 2.635780 6.337806 5.344086 4.648560 2.168068 3.693861 1.081202 3.408870 3.593314 3.409291 2.139609 3.869301 4.652535 5.049796 5.797948 6.396739 7.002889 7.265984 4.743304 2.209327 6.795983 7.053275 6.501144 5.817490 6.225605 4.705837 4.688567 3.882513 5.603059 5.503403 4.334630 0.000000 5.982234 2.525321 4.706806 5.772192 6.095868 4.694518 4.640619 3.924760 6.066424 3.755181 5.097195 2.143681 4.966152 3.393270 1.083736 6.458921 3.419374 3.858708 2.156026 4.671835 5.812710 5.079672 7.023463 6.429526 7.294333 4.604238 4.398898 6.217206 6.410843 6.873198 3.836668 4.413275 2.781028 5.936920 4.420795 5.626216 6.580491 4.572739 4.299503 0.000000 4.883763 5.346507 3.133001 2.101015 2.155598 6.810115 5.347971 4.492462 7.632888 7.669620 7.062553 5.599787 3.144923 5.063439 6.836730 1.079389 7.149403 5.957467 7.510195 8.242008 8.666713 9.120497 9.843616 10.246613 10.582118 5.537091 4.578370 7.703702 8.668163 7.430726 7.730017 8.699961 7.509679 6.670805 6.873225 8.148944 5.385635 4.174119 4.218489 7.430376 0.000000 6.989520 4.586068 5.007941 4.856735 6.077668 6.976156 6.430195 4.933230 8.472462 7.081699 6.504938 3.379273 5.752774 2.134371 3.858783 5.529348 2.154947 1.084078 3.389093 2.727873 2.798778 3.981335 4.058251 4.949029 4.987034 6.972339 4.502763 8.980750 9.043199 8.722222 7.598350 7.828871 6.204901 6.661860 5.525375 7.271769 7.916880 6.272905 2.433823 4.942356 5.909202 0.000000 8.005482 4.476167 6.347802 7.089823 7.543586 6.842717 6.789854 5.752592 8.300984 6.004338 6.855764 3.386287 6.668622 3.872420 2.134359 7.726405 2.159764 3.388558 1.084019 2.732625 3.987375 2.801431 4.955759 4.062250 4.992799 6.910353 5.916056 8.582969 8.580157 9.031359 6.246537 6.509686 4.937094 7.614195 5.936297 7.311394 8.729421 6.469523 4.953224 2.469481 8.522966 4.295937 0.000000 8.837420 6.267881 7.175233 7.107048 8.417013 8.351603 8.169467 6.798397 9.857742 8.252663 7.632981 4.967820 7.981237 4.049579 4.940140 7.877363 2.721533 2.791431 3.978410 2.156957 1.084442 3.395647 2.145562 3.867278 3.396461 8.777034 6.266431 10.486278 10.218618 10.172293 8.900943 8.769149 7.273691 7.900003 6.554476 8.141826 9.777178 8.389652 4.546199 5.924729 8.246608 2.373919 4.458087 0.000000 9.688990 6.221915 7.585165 8.068644 8.311624 8.917869 8.610867 7.361430 10.412143 8.225934 8.891983 4.982939 7.751488 4.955915 4.053835 8.458721 2.725641 3.977451 2.796946 2.157887 3.396224 1.084441 3.867776 2.145051 3.396324 8.708255 7.472619 10.663633 10.794769 11.062395 8.408669 8.820121 7.175164 9.512857 7.921166 9.447614 10.455430 7.669780 5.919670 4.581714 9.055474 4.452980 2.374684 4.298320 0.000000 11.293956 8.615306 9.526834 9.408638 10.566029 10.762785 10.608267 9.225877 12.271142 10.556671 10.029088 7.269153 10.229036 6.411963 7.010763 10.052218 4.659015 5.063302 5.808394 3.411840 2.147567 3.868349 1.084837 3.395034 2.154341 11.172707 8.724304 12.894774 12.581595 12.611401 11.176512 11.010650 9.536442 10.314051 8.942428 10.461363 12.232783 10.606816 6.920265 7.912596 10.314482 4.568424 5.934513 2.462818 4.952604 0.000000 11.972322 8.580786 9.844481 10.162112 10.493307 11.202004 10.950305 9.648785 12.714507 10.527514 11.010298 7.278645 10.058274 7.021894 6.412973 10.524922 4.660643 5.805053 5.067752 3.411735 3.867846 2.147726 3.394906 1.084853 2.154107 11.118043 9.627162 13.034178 13.045084 13.334578 10.781582 11.040294 9.452859 11.590322 9.980053 11.496912 12.781583 10.053236 7.894951 6.957839 10.984972 5.927332 4.571558 4.952122 2.461990 4.295391 0.000000 12.674218 9.577495 10.671314 10.738055 11.476906 12.004385 11.812801 10.437050 13.538011 11.539906 11.507647 8.201692 11.126304 7.604415 7.599274 11.217813 5.387474 6.228349 6.232559 3.903070 3.401886 3.402348 2.156119 2.156330 1.084500 12.188514 10.157515 14.025843 13.842506 14.024790 11.992197 12.003569 10.463816 11.946812 10.421427 11.947215 13.565818 11.325859 8.307313 8.337603 11.539547 5.984038 5.990011 4.291488 4.291278 2.486034 2.486017 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4068569 0.1012406 0.0892077 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= 1.00D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.65D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 703 703 704 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03764772586 -1091.03764773 1 1.086287391978e+03 -6.784538543206e+03 2.484287741556e+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. PT669.800S Thu Jul 8 14:55:29 2021 GINC-CIBELES15 PAULAPLA 08-Jul-2021 0 Wavefunction bitertanol_RR CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0376477 RMSD=6.042e-09 Dipole=-0.49501,-1.7644631,0.4940571 Quadrupole=14.4397362,-6.4084777,-8.0312585,10.0395762,-0.1893274,9.0520504 PG=C01 [X(C20H23N3O2)] 0 -4.4883709454 0.7478140044 0.483504229 0 -1.3379678534 -0.6571643309 -0.4521429783 0 -2.2705540769 1.4473455023 -0.909700629 0 -2.1249948354 2.7238117072 -0.4689352972 0 -2.4236593568 2.6852761398 -2.7066672148 0 -3.7658253934 -1.5416462581 1.1018551938 0 -3.6426234883 -0.3448448109 0.1067894404 0 -2.2503364722 0.3066831079 0.0131262538 0 -5.2678039098 -1.8565882008 1.2588585852 0 -3.0765907291 -2.8039726152 0.5494304937 0 -3.1766088192 -1.1831441471 2.4756032404 0 0.0169898662 -0.4842008139 -0.2531152036 0 -2.4490553317 1.4444272676 -2.2438369776 0 0.6074892673 0.6745223643 0.249810902 0 0.8098876386 -1.5792242236 -0.6027206151 0 -2.2254480162 3.4279145103 -1.5812442771 0 2.809436293 -0.3691391049 0.0769959049 0 1.9921146189 0.7171123677 0.4123114032 0 2.1866417388 -1.5185261132 -0.4382381523 0 4.2815522582 -0.3085502619 0.2577221224 0 4.8442377267 0.3295804602 1.3748899767 0 5.149521583 -0.8877049039 -0.6820028152 0 6.2257750903 0.3885319165 1.5453419145 0 6.5311248583 -0.8307872798 -0.5101107735 0 7.0763414806 -0.1919713277 0.6039835268 0 -3.9144045268 -0.6986653752 -0.8952570529 0 -1.9660065363 0.7175487306 0.9826931334 0 -5.7369719808 -2.0515203164 0.2877997013 0 -5.3959855605 -2.7510569688 1.874767884 0 -5.8082052897 -1.0411815836 1.7454605655 0 -3.4251468757 -3.0366599582 -0.4623898581 0 -3.3177922266 -3.6586940439 1.1889751626 0 -1.992755508 -2.7030676337 0.5185840809 0 -3.6044341712 -0.2531320208 2.8606126658 0 -2.088989146 -1.071773417 2.4341030726 0 -3.3957161858 -1.9774464118 3.1953982038 0 -5.3833664959 0.5720741954 0.1742070784 0 -2.5800895232 0.540211927 -2.8169394793 0 0.0228462587 1.549210366 0.4990320237 0 0.3332482733 -2.4728656991 -0.9883429006 0 -2.1506737518 4.504708094 -1.583392035 0 2.4384283147 1.6322090197 0.7846368898 0 2.7833303985 -2.3873925321 -0.6914792585 0 4.195051069 0.7659097012 2.1260147791 0 4.7422288993 -1.3680392448 -1.5648408371 0 6.6375708648 0.8811645985 2.4197605617 0 7.1827379382 -1.2786973116 -1.252863928 0 8.15168135 -0.1468912727 0.7372227601 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/CONF47/ #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 CONF47 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 2122.9818389602 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 -0.0524035103 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.574135 0.000000 2.710918 2.346921 0.000000 3.224477 3.471411 1.358244 0.000000 4.265441 4.175346 2.187465 2.257904 0.000000 2.479124 3.015246 3.900803 4.832581 5.845778 0.000000 1.432168 2.391942 2.475434 3.471499 4.310806 1.561303 0.000000 2.329088 1.406376 1.467354 2.467915 3.617323 2.626473 1.540040 0.000000 2.826942 4.450815 4.960054 5.817438 6.666565 1.542653 2.500768 3.916210 0.000000 3.822651 2.938494 4.566450 5.700790 6.415633 1.540677 2.561959 3.262897 2.490430 0.000000 3.068840 3.496992 4.381860 5.004049 6.510571 1.537167 2.555620 3.023468 2.511392 2.519371 0.000000 4.728503 1.380376 3.065099 3.863421 4.692789 4.154976 3.679908 2.416020 5.665559 3.949134 4.258345 0.000000 3.475985 2.976805 1.346028 2.211813 1.324599 4.673775 3.186149 2.535317 5.577717 5.122992 5.450374 3.709981 0.000000 5.101742 2.459864 3.197633 3.490366 4.687404 4.976270 4.372988 2.891106 6.476401 5.075642 4.767019 1.394369 4.019141 0.000000 5.887829 2.342253 4.329374 5.210331 5.750511 4.883046 4.674607 3.647038 6.362448 4.234640 5.052238 1.396419 4.738823 2.418088 0.000000 4.070251 4.330169 2.091808 1.320259 1.362856 5.853915 4.369389 3.504957 6.726669 6.640831 6.214868 4.700755 2.103153 4.354247 5.936515 0.000000 7.393972 4.190932 5.484477 5.849188 6.668097 6.757157 6.452174 5.105107 8.297657 6.387247 6.499897 2.814244 6.027190 2.442880 2.434033 6.520540 0.000000 6.480949 3.704776 4.522311 4.664121 5.753326 6.223450 5.742070 4.280910 7.749000 6.173218 5.880804 2.405632 5.225715 1.394779 2.775088 5.395419 1.400141 0.000000 7.109269 3.628362 5.374501 6.048850 6.638720 6.148519 5.971174 4.818910 7.652659 5.507221 6.112889 2.410703 5.790420 2.788655 1.387873 6.726089 1.405144 2.399866 0.000000 8.836200 5.674896 6.883033 7.125103 7.918994 8.184948 7.925696 6.565357 9.725682 7.775249 7.829947 4.298639 7.391333 3.803319 3.795712 7.725543 1.484405 2.513445 2.517350 0.000000 9.384406 6.521609 7.555727 7.596199 8.662029 8.815284 8.607540 7.224120 10.346313 8.558041 8.236133 5.158969 8.217676 4.397138 4.881645 8.265522 2.512599 3.035020 3.710222 1.404240 0.000000 9.844912 6.495653 7.782148 8.124472 8.615018 9.115547 8.844134 7.527793 10.640787 8.535657 8.909669 5.166202 8.100404 4.892738 4.395100 8.592053 2.514158 3.707045 3.039081 1.404234 2.409521 0.000000 10.772628 7.892632 8.907072 8.902034 9.907943 10.185988 9.999628 8.613876 11.714307 9.885238 9.578120 6.522662 9.524992 5.772809 6.149640 9.509814 3.794928 4.394952 4.887337 2.433904 1.393260 2.783553 0.000000 11.176249 7.871221 9.100501 9.357632 9.867914 10.446575 10.204012 8.870269 11.974817 9.865307 10.162615 6.528409 9.424757 6.158969 5.770727 9.795991 3.795890 4.883592 4.399169 2.433696 2.783032 1.393418 2.409328 0.000000 11.603460 8.493080 9.609529 9.711722 10.463698 10.937188 10.731579 9.358669 12.473080 10.483681 10.469402 7.117195 10.075766 6.536230 6.530624 10.217734 4.302974 5.168417 5.172537 2.818570 2.418388 2.418768 1.395207 1.395189 0.000000 2.079116 2.614593 2.703297 3.885497 4.117595 2.172821 1.096882 2.145928 2.795119 2.687261 3.484503 3.989261 2.925536 4.862545 4.814551 4.511298 6.801757 6.212981 6.172828 8.285847 9.106298 9.068405 10.486265 10.453462 11.104096 0.000000 2.571464 2.083992 2.050977 2.481450 4.206278 2.890936 2.169546 1.090740 4.195750 3.717825 2.703141 2.627489 3.342482 2.676163 3.936279 3.739942 4.980565 3.999007 4.925806 6.372633 6.832552 7.481898 8.217671 8.765104 9.095862 3.054278 0.000000 3.071413 4.673648 5.068740 6.035132 6.510155 2.192733 2.707730 4.218198 1.095935 2.777096 3.477933 5.988085 5.425977 6.905428 6.624006 6.771140 8.712975 8.210945 7.974639 10.169055 10.900156 10.991393 12.273654 12.354475 12.951405 2.559608 4.729778 0.000000 3.873174 5.125076 5.928589 6.794594 7.705711 2.171978 3.462641 4.765563 1.093549 2.671874 2.782982 6.242341 6.576427 7.100478 6.784099 7.757320 8.731235 8.291622 8.022803 10.111153 10.705250 11.009854 12.042876 12.313856 12.795419 3.752390 4.959010 1.767510 0.000000 2.556365 4.995994 5.075197 5.713560 6.720348 2.199093 2.803546 4.180449 1.092567 3.464049 2.734696 6.183642 5.777251 6.807477 7.042911 6.623891 8.803361 8.106410 8.301444 10.225132 10.746667 11.224434 12.120265 12.545554 12.962857 3.267597 4.293884 1.775002 1.763610 0.000000 4.043192 3.165189 4.651825 5.905377 6.227384 2.190432 2.759915 3.575505 2.783999 1.095178 3.482685 4.290355 4.920005 5.526505 4.480996 6.669470 6.802693 6.648506 5.813560 8.206970 9.115366 8.842578 10.435671 10.197818 10.932093 2.427543 4.279187 2.622560 3.070518 3.812546 0.000000 4.613595 3.952487 5.618967 6.701329 7.498097 2.165690 3.501177 4.271569 2.656128 1.094415 2.793509 4.824708 6.211340 5.921708 4.957026 7.686830 7.042769 6.924305 6.125923 8.357077 9.086233 9.103535 10.372401 10.386776 10.972620 3.669024 4.584908 3.040979 2.369178 3.655572 1.767896 0.000000 4.258863 2.357282 4.398079 5.517581 6.294615 2.198382 2.907379 3.062750 3.462727 1.088959 2.746197 3.091596 5.004088 4.271022 3.221049 6.484780 5.357543 5.252439 4.448147 6.720766 7.528259 7.466530 8.840614 8.787502 9.410708 3.115977 3.452062 3.807484 3.663811 4.338750 1.767863 1.765890 0.000000 2.726515 4.034162 4.345817 4.704979 6.404926 2.186217 2.755615 3.202367 2.811314 3.482380 1.093704 4.781569 5.502001 5.041540 5.765365 5.931425 6.992833 6.185217 6.783819 8.304631 8.598080 9.464911 9.938545 10.696963 10.916734 3.794883 2.674556 3.794902 3.228185 2.592526 4.338493 3.804522 3.752971 0.000000 3.587864 3.011038 4.190459 4.778639 6.376123 2.192589 2.891123 2.790574 3.478792 2.743695 1.094094 3.464323 5.323912 3.884801 4.228864 6.032315 5.481261 4.893175 5.170198 6.775171 7.152298 7.882895 8.488680 9.112235 9.387581 3.815231 2.307247 4.344456 3.750876 3.782556 3.746434 3.122893 2.517855 1.774446 0.000000 3.996912 4.391131 5.463243 6.094580 7.584211 2.170213 3.502264 4.081176 2.696202 2.790364 1.094088 5.076277 6.495434 5.633389 5.680791 7.307788 7.128464 6.635883 6.676574 8.387825 8.748341 9.446844 10.044582 10.657758 10.934685 4.317149 3.768704 3.733778 2.518653 2.966313 3.808177 2.618855 3.108080 1.768871 1.762768 0.000000 0.963102 4.274177 3.410360 3.957347 4.639496 2.818649 1.968622 3.148374 2.662372 4.106056 3.639642 5.519254 3.901041 5.992209 6.602128 4.605419 8.247263 7.380749 7.877228 9.705314 10.300696 10.667979 11.691273 12.016298 12.490508 2.217292 3.514706 2.649752 3.732997 2.291707 4.154858 4.816197 4.726668 3.326010 4.319987 4.424749 0.000000 3.818058 2.927258 2.134541 3.238571 2.153586 4.593153 3.234269 2.858766 5.438804 4.771009 5.597928 3.790440 1.078528 4.425342 4.570199 3.160940 6.184559 5.600393 5.711248 7.566774 8.528566 8.145170 9.828314 9.498175 10.270612 2.647277 3.853019 5.130535 6.385440 5.808359 4.364864 5.849989 4.689301 5.823511 5.514810 6.569022 4.099553 0.000000 4.581873 2.761275 2.693434 2.632465 4.189575 4.926543 4.144511 2.635780 6.337806 5.344086 4.648560 2.168068 3.693861 1.081202 3.408870 3.593314 3.409291 2.139609 3.869301 4.652535 5.049796 5.797948 6.396739 7.002889 7.265984 4.743304 2.209327 6.795983 7.053275 6.501144 5.817490 6.225605 4.705837 4.688567 3.882513 5.603059 5.503403 4.334630 0.000000 5.982234 2.525321 4.706806 5.772192 6.095868 4.694518 4.640619 3.924760 6.066424 3.755181 5.097195 2.143681 4.966152 3.393270 1.083736 6.458921 3.419374 3.858708 2.156026 4.671835 5.812710 5.079672 7.023463 6.429526 7.294333 4.604238 4.398898 6.217206 6.410843 6.873198 3.836668 4.413275 2.781028 5.936920 4.420795 5.626216 6.580491 4.572739 4.299503 0.000000 4.883763 5.346507 3.133001 2.101015 2.155598 6.810115 5.347971 4.492462 7.632888 7.669620 7.062553 5.599787 3.144923 5.063439 6.836730 1.079389 7.149403 5.957467 7.510195 8.242008 8.666713 9.120497 9.843616 10.246613 10.582118 5.537091 4.578370 7.703702 8.668163 7.430726 7.730017 8.699961 7.509679 6.670805 6.873225 8.148944 5.385635 4.174119 4.218489 7.430376 0.000000 6.989520 4.586068 5.007941 4.856735 6.077668 6.976156 6.430195 4.933230 8.472462 7.081699 6.504938 3.379273 5.752774 2.134371 3.858783 5.529348 2.154947 1.084078 3.389093 2.727873 2.798778 3.981335 4.058251 4.949029 4.987034 6.972339 4.502763 8.980750 9.043199 8.722222 7.598350 7.828871 6.204901 6.661860 5.525375 7.271769 7.916880 6.272905 2.433823 4.942356 5.909202 0.000000 8.005482 4.476167 6.347802 7.089823 7.543586 6.842717 6.789854 5.752592 8.300984 6.004338 6.855764 3.386287 6.668622 3.872420 2.134359 7.726405 2.159764 3.388558 1.084019 2.732625 3.987375 2.801431 4.955759 4.062250 4.992799 6.910353 5.916056 8.582969 8.580157 9.031359 6.246537 6.509686 4.937094 7.614195 5.936297 7.311394 8.729421 6.469523 4.953224 2.469481 8.522966 4.295937 0.000000 8.837420 6.267881 7.175233 7.107048 8.417013 8.351603 8.169467 6.798397 9.857742 8.252663 7.632981 4.967820 7.981237 4.049579 4.940140 7.877363 2.721533 2.791431 3.978410 2.156957 1.084442 3.395647 2.145562 3.867278 3.396461 8.777034 6.266431 10.486278 10.218618 10.172293 8.900943 8.769149 7.273691 7.900003 6.554476 8.141826 9.777178 8.389652 4.546199 5.924729 8.246608 2.373919 4.458087 0.000000 9.688990 6.221915 7.585165 8.068644 8.311624 8.917869 8.610867 7.361430 10.412143 8.225934 8.891983 4.982939 7.751488 4.955915 4.053835 8.458721 2.725641 3.977451 2.796946 2.157887 3.396224 1.084441 3.867776 2.145051 3.396324 8.708255 7.472619 10.663633 10.794769 11.062395 8.408669 8.820121 7.175164 9.512857 7.921166 9.447614 10.455430 7.669780 5.919670 4.581714 9.055474 4.452980 2.374684 4.298320 0.000000 11.293956 8.615306 9.526834 9.408638 10.566029 10.762785 10.608267 9.225877 12.271142 10.556671 10.029088 7.269153 10.229036 6.411963 7.010763 10.052218 4.659015 5.063302 5.808394 3.411840 2.147567 3.868349 1.084837 3.395034 2.154341 11.172707 8.724304 12.894774 12.581595 12.611401 11.176512 11.010650 9.536442 10.314051 8.942428 10.461363 12.232783 10.606816 6.920265 7.912596 10.314482 4.568424 5.934513 2.462818 4.952604 0.000000 11.972322 8.580786 9.844481 10.162112 10.493307 11.202004 10.950305 9.648785 12.714507 10.527514 11.010298 7.278645 10.058274 7.021894 6.412973 10.524922 4.660643 5.805053 5.067752 3.411735 3.867846 2.147726 3.394906 1.084853 2.154107 11.118043 9.627162 13.034178 13.045084 13.334578 10.781582 11.040294 9.452859 11.590322 9.980053 11.496912 12.781583 10.053236 7.894951 6.957839 10.984972 5.927332 4.571558 4.952122 2.461990 4.295391 0.000000 12.674218 9.577495 10.671314 10.738055 11.476906 12.004385 11.812801 10.437050 13.538011 11.539906 11.507647 8.201692 11.126304 7.604415 7.599274 11.217813 5.387474 6.228349 6.232559 3.903070 3.401886 3.402348 2.156119 2.156330 1.084500 12.188514 10.157515 14.025843 13.842506 14.024790 11.992197 12.003569 10.463816 11.946812 10.421427 11.947215 13.565818 11.325859 8.307313 8.337603 11.539547 5.984038 5.990011 4.291488 4.291278 2.486034 2.486017 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4068569 0.1012406 0.0892077 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= 1.00D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.65D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 703 703 704 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03764772586 -1091.03764773 1 1.086287391977e+03 -6.784538543206e+03 2.484287741556e+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 4.5943 269.86 0.7526 0.000 90 91 0.69868 -1090.86880994 2 Singlet-A 4.7082 263.34 0.0188 0.000 88 91 0.23879 89 91 0.10871 90 92 0.64085 3 Singlet-A 4.8467 255.81 0.0077 0.000 88 91 0.13476 89 91 -0.32161 90 93 0.59609 4 Singlet-A 5.1192 242.19 0.0011 0.000 90 94 0.68670 5 Singlet-A 5.4659 226.83 0.0551 0.000 87 93 -0.20717 89 91 0.52940 90 92 -0.10496 90 93 0.30018 90 95 0.17577 90 96 0.13488 6 Singlet-A 5.5699 222.59 0.0043 0.000 88 91 -0.22493 89 91 -0.15668 90 92 0.10120 90 95 0.51130 90 96 0.34802 7 Singlet-A 5.6590 219.09 0.0972 0.000 87 92 -0.21244 88 91 0.55034 90 92 -0.19979 90 93 -0.14882 90 95 0.22055 8 Singlet-A 5.7032 217.39 0.0102 0.000 86 91 -0.10261 87 91 0.50771 90 96 0.12270 90 97 0.43259 9 Singlet-A 5.8091 213.43 0.0125 0.000 89 92 0.67027 90 97 0.11703 10 Singlet-A 5.8463 212.07 0.0038 0.000 87 91 -0.14429 89 92 -0.10853 89 93 -0.10788 90 95 -0.33727 90 96 0.53820 90 98 -0.15576 PT35191.500S Thu Jul 8 15:32:16 2021 GINC-CIBELES15 PAULAPLA 08-Jul-2021 0 Electronic spectrum bitertanol_RR CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0376477 RMSD=6.252e-09 PG=C01 [X(C20H23N3O2)] 0 -4.4883709454 0.7478140044 0.483504229 0 -1.3379678534 -0.6571643309 -0.4521429783 0 -2.2705540769 1.4473455023 -0.909700629 0 -2.1249948354 2.7238117072 -0.4689352972 0 -2.4236593568 2.6852761398 -2.7066672148 0 -3.7658253934 -1.5416462581 1.1018551938 0 -3.6426234883 -0.3448448109 0.1067894404 0 -2.2503364722 0.3066831079 0.0131262538 0 -5.2678039098 -1.8565882008 1.2588585852 0 -3.0765907291 -2.8039726152 0.5494304937 0 -3.1766088192 -1.1831441471 2.4756032404 0 0.0169898662 -0.4842008139 -0.2531152036 0 -2.4490553317 1.4444272676 -2.2438369776 0 0.6074892673 0.6745223643 0.249810902 0 0.8098876386 -1.5792242236 -0.6027206151 0 -2.2254480162 3.4279145103 -1.5812442771 0 2.809436293 -0.3691391049 0.0769959049 0 1.9921146189 0.7171123677 0.4123114032 0 2.1866417388 -1.5185261132 -0.4382381523 0 4.2815522582 -0.3085502619 0.2577221224 0 4.8442377267 0.3295804602 1.3748899767 0 5.149521583 -0.8877049039 -0.6820028152 0 6.2257750903 0.3885319165 1.5453419145 0 6.5311248583 -0.8307872798 -0.5101107735 0 7.0763414806 -0.1919713277 0.6039835268 0 -3.9144045268 -0.6986653752 -0.8952570529 0 -1.9660065363 0.7175487306 0.9826931334 0 -5.7369719808 -2.0515203164 0.2877997013 0 -5.3959855605 -2.7510569688 1.874767884 0 -5.8082052897 -1.0411815836 1.7454605655 0 -3.4251468757 -3.0366599582 -0.4623898581 0 -3.3177922266 -3.6586940439 1.1889751626 0 -1.992755508 -2.7030676337 0.5185840809 0 -3.6044341712 -0.2531320208 2.8606126658 0 -2.088989146 -1.071773417 2.4341030726 0 -3.3957161858 -1.9774464118 3.1953982038 0 -5.3833664959 0.5720741954 0.1742070784 0 -2.5800895232 0.540211927 -2.8169394793 0 0.0228462587 1.549210366 0.4990320237 0 0.3332482733 -2.4728656991 -0.9883429006 0 -2.1506737518 4.504708094 -1.583392035 0 2.4384283147 1.6322090197 0.7846368898 0 2.7833303985 -2.3873925321 -0.6914792585 0 4.195051069 0.7659097012 2.1260147791 0 4.7422288993 -1.3680392448 -1.5648408371 0 6.6375708648 0.8811645985 2.4197605617 0 7.1827379382 -1.2786973116 -1.252863928 0 8.15168135 -0.1468912727 0.7372227601 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/CONF47/ #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 CONF47 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 2122.9818389602 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 -0.0524035103 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.574135 0.000000 2.710918 2.346921 0.000000 3.224477 3.471411 1.358244 0.000000 4.265441 4.175346 2.187465 2.257904 0.000000 2.479124 3.015246 3.900803 4.832581 5.845778 0.000000 1.432168 2.391942 2.475434 3.471499 4.310806 1.561303 0.000000 2.329088 1.406376 1.467354 2.467915 3.617323 2.626473 1.540040 0.000000 2.826942 4.450815 4.960054 5.817438 6.666565 1.542653 2.500768 3.916210 0.000000 3.822651 2.938494 4.566450 5.700790 6.415633 1.540677 2.561959 3.262897 2.490430 0.000000 3.068840 3.496992 4.381860 5.004049 6.510571 1.537167 2.555620 3.023468 2.511392 2.519371 0.000000 4.728503 1.380376 3.065099 3.863421 4.692789 4.154976 3.679908 2.416020 5.665559 3.949134 4.258345 0.000000 3.475985 2.976805 1.346028 2.211813 1.324599 4.673775 3.186149 2.535317 5.577717 5.122992 5.450374 3.709981 0.000000 5.101742 2.459864 3.197633 3.490366 4.687404 4.976270 4.372988 2.891106 6.476401 5.075642 4.767019 1.394369 4.019141 0.000000 5.887829 2.342253 4.329374 5.210331 5.750511 4.883046 4.674607 3.647038 6.362448 4.234640 5.052238 1.396419 4.738823 2.418088 0.000000 4.070251 4.330169 2.091808 1.320259 1.362856 5.853915 4.369389 3.504957 6.726669 6.640831 6.214868 4.700755 2.103153 4.354247 5.936515 0.000000 7.393972 4.190932 5.484477 5.849188 6.668097 6.757157 6.452174 5.105107 8.297657 6.387247 6.499897 2.814244 6.027190 2.442880 2.434033 6.520540 0.000000 6.480949 3.704776 4.522311 4.664121 5.753326 6.223450 5.742070 4.280910 7.749000 6.173218 5.880804 2.405632 5.225715 1.394779 2.775088 5.395419 1.400141 0.000000 7.109269 3.628362 5.374501 6.048850 6.638720 6.148519 5.971174 4.818910 7.652659 5.507221 6.112889 2.410703 5.790420 2.788655 1.387873 6.726089 1.405144 2.399866 0.000000 8.836200 5.674896 6.883033 7.125103 7.918994 8.184948 7.925696 6.565357 9.725682 7.775249 7.829947 4.298639 7.391333 3.803319 3.795712 7.725543 1.484405 2.513445 2.517350 0.000000 9.384406 6.521609 7.555727 7.596199 8.662029 8.815284 8.607540 7.224120 10.346313 8.558041 8.236133 5.158969 8.217676 4.397138 4.881645 8.265522 2.512599 3.035020 3.710222 1.404240 0.000000 9.844912 6.495653 7.782148 8.124472 8.615018 9.115547 8.844134 7.527793 10.640787 8.535657 8.909669 5.166202 8.100404 4.892738 4.395100 8.592053 2.514158 3.707045 3.039081 1.404234 2.409521 0.000000 10.772628 7.892632 8.907072 8.902034 9.907943 10.185988 9.999628 8.613876 11.714307 9.885238 9.578120 6.522662 9.524992 5.772809 6.149640 9.509814 3.794928 4.394952 4.887337 2.433904 1.393260 2.783553 0.000000 11.176249 7.871221 9.100501 9.357632 9.867914 10.446575 10.204012 8.870269 11.974817 9.865307 10.162615 6.528409 9.424757 6.158969 5.770727 9.795991 3.795890 4.883592 4.399169 2.433696 2.783032 1.393418 2.409328 0.000000 11.603460 8.493080 9.609529 9.711722 10.463698 10.937188 10.731579 9.358669 12.473080 10.483681 10.469402 7.117195 10.075766 6.536230 6.530624 10.217734 4.302974 5.168417 5.172537 2.818570 2.418388 2.418768 1.395207 1.395189 0.000000 2.079116 2.614593 2.703297 3.885497 4.117595 2.172821 1.096882 2.145928 2.795119 2.687261 3.484503 3.989261 2.925536 4.862545 4.814551 4.511298 6.801757 6.212981 6.172828 8.285847 9.106298 9.068405 10.486265 10.453462 11.104096 0.000000 2.571464 2.083992 2.050977 2.481450 4.206278 2.890936 2.169546 1.090740 4.195750 3.717825 2.703141 2.627489 3.342482 2.676163 3.936279 3.739942 4.980565 3.999007 4.925806 6.372633 6.832552 7.481898 8.217671 8.765104 9.095862 3.054278 0.000000 3.071413 4.673648 5.068740 6.035132 6.510155 2.192733 2.707730 4.218198 1.095935 2.777096 3.477933 5.988085 5.425977 6.905428 6.624006 6.771140 8.712975 8.210945 7.974639 10.169055 10.900156 10.991393 12.273654 12.354475 12.951405 2.559608 4.729778 0.000000 3.873174 5.125076 5.928589 6.794594 7.705711 2.171978 3.462641 4.765563 1.093549 2.671874 2.782982 6.242341 6.576427 7.100478 6.784099 7.757320 8.731235 8.291622 8.022803 10.111153 10.705250 11.009854 12.042876 12.313856 12.795419 3.752390 4.959010 1.767510 0.000000 2.556365 4.995994 5.075197 5.713560 6.720348 2.199093 2.803546 4.180449 1.092567 3.464049 2.734696 6.183642 5.777251 6.807477 7.042911 6.623891 8.803361 8.106410 8.301444 10.225132 10.746667 11.224434 12.120265 12.545554 12.962857 3.267597 4.293884 1.775002 1.763610 0.000000 4.043192 3.165189 4.651825 5.905377 6.227384 2.190432 2.759915 3.575505 2.783999 1.095178 3.482685 4.290355 4.920005 5.526505 4.480996 6.669470 6.802693 6.648506 5.813560 8.206970 9.115366 8.842578 10.435671 10.197818 10.932093 2.427543 4.279187 2.622560 3.070518 3.812546 0.000000 4.613595 3.952487 5.618967 6.701329 7.498097 2.165690 3.501177 4.271569 2.656128 1.094415 2.793509 4.824708 6.211340 5.921708 4.957026 7.686830 7.042769 6.924305 6.125923 8.357077 9.086233 9.103535 10.372401 10.386776 10.972620 3.669024 4.584908 3.040979 2.369178 3.655572 1.767896 0.000000 4.258863 2.357282 4.398079 5.517581 6.294615 2.198382 2.907379 3.062750 3.462727 1.088959 2.746197 3.091596 5.004088 4.271022 3.221049 6.484780 5.357543 5.252439 4.448147 6.720766 7.528259 7.466530 8.840614 8.787502 9.410708 3.115977 3.452062 3.807484 3.663811 4.338750 1.767863 1.765890 0.000000 2.726515 4.034162 4.345817 4.704979 6.404926 2.186217 2.755615 3.202367 2.811314 3.482380 1.093704 4.781569 5.502001 5.041540 5.765365 5.931425 6.992833 6.185217 6.783819 8.304631 8.598080 9.464911 9.938545 10.696963 10.916734 3.794883 2.674556 3.794902 3.228185 2.592526 4.338493 3.804522 3.752971 0.000000 3.587864 3.011038 4.190459 4.778639 6.376123 2.192589 2.891123 2.790574 3.478792 2.743695 1.094094 3.464323 5.323912 3.884801 4.228864 6.032315 5.481261 4.893175 5.170198 6.775171 7.152298 7.882895 8.488680 9.112235 9.387581 3.815231 2.307247 4.344456 3.750876 3.782556 3.746434 3.122893 2.517855 1.774446 0.000000 3.996912 4.391131 5.463243 6.094580 7.584211 2.170213 3.502264 4.081176 2.696202 2.790364 1.094088 5.076277 6.495434 5.633389 5.680791 7.307788 7.128464 6.635883 6.676574 8.387825 8.748341 9.446844 10.044582 10.657758 10.934685 4.317149 3.768704 3.733778 2.518653 2.966313 3.808177 2.618855 3.108080 1.768871 1.762768 0.000000 0.963102 4.274177 3.410360 3.957347 4.639496 2.818649 1.968622 3.148374 2.662372 4.106056 3.639642 5.519254 3.901041 5.992209 6.602128 4.605419 8.247263 7.380749 7.877228 9.705314 10.300696 10.667979 11.691273 12.016298 12.490508 2.217292 3.514706 2.649752 3.732997 2.291707 4.154858 4.816197 4.726668 3.326010 4.319987 4.424749 0.000000 3.818058 2.927258 2.134541 3.238571 2.153586 4.593153 3.234269 2.858766 5.438804 4.771009 5.597928 3.790440 1.078528 4.425342 4.570199 3.160940 6.184559 5.600393 5.711248 7.566774 8.528566 8.145170 9.828314 9.498175 10.270612 2.647277 3.853019 5.130535 6.385440 5.808359 4.364864 5.849989 4.689301 5.823511 5.514810 6.569022 4.099553 0.000000 4.581873 2.761275 2.693434 2.632465 4.189575 4.926543 4.144511 2.635780 6.337806 5.344086 4.648560 2.168068 3.693861 1.081202 3.408870 3.593314 3.409291 2.139609 3.869301 4.652535 5.049796 5.797948 6.396739 7.002889 7.265984 4.743304 2.209327 6.795983 7.053275 6.501144 5.817490 6.225605 4.705837 4.688567 3.882513 5.603059 5.503403 4.334630 0.000000 5.982234 2.525321 4.706806 5.772192 6.095868 4.694518 4.640619 3.924760 6.066424 3.755181 5.097195 2.143681 4.966152 3.393270 1.083736 6.458921 3.419374 3.858708 2.156026 4.671835 5.812710 5.079672 7.023463 6.429526 7.294333 4.604238 4.398898 6.217206 6.410843 6.873198 3.836668 4.413275 2.781028 5.936920 4.420795 5.626216 6.580491 4.572739 4.299503 0.000000 4.883763 5.346507 3.133001 2.101015 2.155598 6.810115 5.347971 4.492462 7.632888 7.669620 7.062553 5.599787 3.144923 5.063439 6.836730 1.079389 7.149403 5.957467 7.510195 8.242008 8.666713 9.120497 9.843616 10.246613 10.582118 5.537091 4.578370 7.703702 8.668163 7.430726 7.730017 8.699961 7.509679 6.670805 6.873225 8.148944 5.385635 4.174119 4.218489 7.430376 0.000000 6.989520 4.586068 5.007941 4.856735 6.077668 6.976156 6.430195 4.933230 8.472462 7.081699 6.504938 3.379273 5.752774 2.134371 3.858783 5.529348 2.154947 1.084078 3.389093 2.727873 2.798778 3.981335 4.058251 4.949029 4.987034 6.972339 4.502763 8.980750 9.043199 8.722222 7.598350 7.828871 6.204901 6.661860 5.525375 7.271769 7.916880 6.272905 2.433823 4.942356 5.909202 0.000000 8.005482 4.476167 6.347802 7.089823 7.543586 6.842717 6.789854 5.752592 8.300984 6.004338 6.855764 3.386287 6.668622 3.872420 2.134359 7.726405 2.159764 3.388558 1.084019 2.732625 3.987375 2.801431 4.955759 4.062250 4.992799 6.910353 5.916056 8.582969 8.580157 9.031359 6.246537 6.509686 4.937094 7.614195 5.936297 7.311394 8.729421 6.469523 4.953224 2.469481 8.522966 4.295937 0.000000 8.837420 6.267881 7.175233 7.107048 8.417013 8.351603 8.169467 6.798397 9.857742 8.252663 7.632981 4.967820 7.981237 4.049579 4.940140 7.877363 2.721533 2.791431 3.978410 2.156957 1.084442 3.395647 2.145562 3.867278 3.396461 8.777034 6.266431 10.486278 10.218618 10.172293 8.900943 8.769149 7.273691 7.900003 6.554476 8.141826 9.777178 8.389652 4.546199 5.924729 8.246608 2.373919 4.458087 0.000000 9.688990 6.221915 7.585165 8.068644 8.311624 8.917869 8.610867 7.361430 10.412143 8.225934 8.891983 4.982939 7.751488 4.955915 4.053835 8.458721 2.725641 3.977451 2.796946 2.157887 3.396224 1.084441 3.867776 2.145051 3.396324 8.708255 7.472619 10.663633 10.794769 11.062395 8.408669 8.820121 7.175164 9.512857 7.921166 9.447614 10.455430 7.669780 5.919670 4.581714 9.055474 4.452980 2.374684 4.298320 0.000000 11.293956 8.615306 9.526834 9.408638 10.566029 10.762785 10.608267 9.225877 12.271142 10.556671 10.029088 7.269153 10.229036 6.411963 7.010763 10.052218 4.659015 5.063302 5.808394 3.411840 2.147567 3.868349 1.084837 3.395034 2.154341 11.172707 8.724304 12.894774 12.581595 12.611401 11.176512 11.010650 9.536442 10.314051 8.942428 10.461363 12.232783 10.606816 6.920265 7.912596 10.314482 4.568424 5.934513 2.462818 4.952604 0.000000 11.972322 8.580786 9.844481 10.162112 10.493307 11.202004 10.950305 9.648785 12.714507 10.527514 11.010298 7.278645 10.058274 7.021894 6.412973 10.524922 4.660643 5.805053 5.067752 3.411735 3.867846 2.147726 3.394906 1.084853 2.154107 11.118043 9.627162 13.034178 13.045084 13.334578 10.781582 11.040294 9.452859 11.590322 9.980053 11.496912 12.781583 10.053236 7.894951 6.957839 10.984972 5.927332 4.571558 4.952122 2.461990 4.295391 0.000000 12.674218 9.577495 10.671314 10.738055 11.476906 12.004385 11.812801 10.437050 13.538011 11.539906 11.507647 8.201692 11.126304 7.604415 7.599274 11.217813 5.387474 6.228349 6.232559 3.903070 3.401886 3.402348 2.156119 2.156330 1.084500 12.188514 10.157515 14.025843 13.842506 14.024790 11.992197 12.003569 10.463816 11.946812 10.421427 11.947215 13.565818 11.325859 8.307313 8.337603 11.539547 5.984038 5.990011 4.291488 4.291278 2.486034 2.486017 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4068569 0.1012406 0.0892077 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= 1.11D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.80D-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 1282 1288 1288 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04424034469 -1091.11071083302 -0.066470488330 -1091.11077061494 -0.000059781924 -1091.11098248002 -0.000211865079 -1091.11100187986 -0.000019399841 -1091.11100678309 -0.000004903231 -1091.11100700882 -0.000000225728 -1091.11100704517 -0.000000036352 -1091.11100704670 -0.000000001532 -1091.11100704698 -0.000000000275 -1091.11100704687 0.000000000107 -1091.11100704696 -0.000000000089 -1091.11100705 12 1.085940638831e+03 -6.784579036695e+03 2.484601628870e+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. PT27639.300S Thu Jul 8 16:01:08 2021 GINC-CIBELES15 PAULAPLA 08-Jul-2021 0 Single Point bitertanol_RR CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.111007 RMSD=2.287e-09 Dipole=-0.5218233,-1.7421016,0.4849151 Quadrupole=14.0299455,-6.2736131,-7.7563325,9.8476262,-0.2504123,8.8982411 PG=C01 [X(C20H23N3O2)] 0 -4.4883709454 0.7478140044 0.483504229 0 -1.3379678534 -0.6571643309 -0.4521429783 0 -2.2705540769 1.4473455023 -0.909700629 0 -2.1249948354 2.7238117072 -0.4689352972 0 -2.4236593568 2.6852761398 -2.7066672148 0 -3.7658253934 -1.5416462581 1.1018551938 0 -3.6426234883 -0.3448448109 0.1067894404 0 -2.2503364722 0.3066831079 0.0131262538 0 -5.2678039098 -1.8565882008 1.2588585852 0 -3.0765907291 -2.8039726152 0.5494304937 0 -3.1766088192 -1.1831441471 2.4756032404 0 0.0169898662 -0.4842008139 -0.2531152036 0 -2.4490553317 1.4444272676 -2.2438369776 0 0.6074892673 0.6745223643 0.249810902 0 0.8098876386 -1.5792242236 -0.6027206151 0 -2.2254480162 3.4279145103 -1.5812442771 0 2.809436293 -0.3691391049 0.0769959049 0 1.9921146189 0.7171123677 0.4123114032 0 2.1866417388 -1.5185261132 -0.4382381523 0 4.2815522582 -0.3085502619 0.2577221224 0 4.8442377267 0.3295804602 1.3748899767 0 5.149521583 -0.8877049039 -0.6820028152 0 6.2257750903 0.3885319165 1.5453419145 0 6.5311248583 -0.8307872798 -0.5101107735 0 7.0763414806 -0.1919713277 0.6039835268 0 -3.9144045268 -0.6986653752 -0.8952570529 0 -1.9660065363 0.7175487306 0.9826931334 0 -5.7369719808 -2.0515203164 0.2877997013 0 -5.3959855605 -2.7510569688 1.874767884 0 -5.8082052897 -1.0411815836 1.7454605655 0 -3.4251468757 -3.0366599582 -0.4623898581 0 -3.3177922266 -3.6586940439 1.1889751626 0 -1.992755508 -2.7030676337 0.5185840809 0 -3.6044341712 -0.2531320208 2.8606126658 0 -2.088989146 -1.071773417 2.4341030726 0 -3.3957161858 -1.9774464118 3.1953982038 0 -5.3833664959 0.5720741954 0.1742070784 0 -2.5800895232 0.540211927 -2.8169394793 0 0.0228462587 1.549210366 0.4990320237 0 0.3332482733 -2.4728656991 -0.9883429006 0 -2.1506737518 4.504708094 -1.583392035 0 2.4384283147 1.6322090197 0.7846368898 0 2.7833303985 -2.3873925321 -0.6914792585 0 4.195051069 0.7659097012 2.1260147791 0 4.7422288993 -1.3680392448 -1.5648408371 0 6.6375708648 0.8811645985 2.4197605617 0 7.1827379382 -1.2786973116 -1.252863928 0 8.15168135 -0.1468912727 0.7372227601