Gaussian 16 GINC-CIBELES07 PAULAPLA Optimization bitertanol_RR CONF11 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-2508801/Gau-32172.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508801/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/octanol/CONF11/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 CONF11 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 1.402 0.9635 1.3927 1.3614 1.3338 1.4491 1.3356 1.3084 1.3109 1.3474 1.5481 1.5311 1.5303 1.5316 1.551 1.0959 1.0953 1.0907 1.0927 1.0916 1.0915 1.0912 1.0918 1.0926 1.0925 1.0914 1.3891 1.3917 1.0787 1.3884 1.0816 1.3812 1.0829 1.0789 1.392 1.3973 1.4759 1.0828 1.0828 1.3964 1.3963 1.3868 1.0831 1.3868 1.0831 1.3882 1.0825 1.3883 1.0825 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 110.1267 120.4626 120.5504 110.1253 129.0271 102.5574 102.822 107.8052 111.4044 111.3026 108.4422 109.0089 108.8059 112.3847 110.4474 105.4402 113.6739 108.1088 106.2264 109.5298 107.1733 112.2366 111.0587 105.5531 111.3339 112.2092 111.3692 110.4824 107.7295 107.482 107.3533 113.0785 112.2139 109.387 108.0053 106.5237 107.3227 112.9803 112.9553 109.9195 107.8568 106.1147 106.5961 124.9712 115.2928 119.7349 109.7197 123.764 126.5124 119.3505 122.4074 118.2269 120.1101 119.672 120.2174 114.7672 121.8819 123.3503 117.5871 121.1849 121.2218 121.9118 118.0628 119.9977 121.2984 118.5677 120.1253 120.689 121.0076 118.3004 120.8618 119.9129 119.209 120.8428 119.8968 119.2506 120.2698 119.6072 120.1199 120.2882 119.6064 120.1043 119.4366 120.2704 120.293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55.8552 -72.2429 173.4034 72.956 -166.4688 -43.9402 -3.1006 177.2732 -175.0658 -0.7826 -141.1696 100.6477 -20.1376 45.7452 -72.4374 166.7773 0.9927 -179.6857 174.653 -6.0254 0.3381 -179.4026 -0.7195 179.9822 0.2326 179.969 63.4379 -170.1846 -52.5143 -177.6956 -51.3182 66.3522 -56.062 70.3154 -172.0142 -59.3125 61.5488 -179.2386 179.9464 -59.1924 60.0202 61.6328 -177.506 -58.2934 68.8073 -53.6682 -172.6587 -172.7075 64.817 -54.1736 -54.2652 -176.7407 64.2688 63.4118 -59.3627 -178.2713 -55.3696 -178.1441 62.9473 -173.4547 63.7709 -55.1377 -146.5697 -26.9704 90.342 86.0402 -154.3605 -37.0481 -32.7143 86.885 -155.8026 -178.9757 -0.4171 0.6351 179.1936 178.894 -1.358 -0.7533 178.9948 0.1111 178.1947 -178.5077 -0.4241 0.125 179.0639 -179.6217 -0.6827 -0.7195 -178.7668 178.383 0.3356 0.5992 -178.3235 -178.5029 2.5745 -141.7878 37.5685 37.282 -143.3618 179.2684 0.7483 -0.105 -178.6251 -179.1323 2.019 0.2389 -178.6098 -0.1013 -179.453 178.4291 -0.9226 -0.1676 -179.7955 178.6884 -0.9394 0.1756 -179.7794 179.524 -0.4311 -0.0425 179.9126 179.5835 -0.4614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 713 A 688 A 1084 713 2135.1603065272 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= 1.12D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.42D-07 NBFU= 685 Berny optimization. local minimum Step number 18 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00346 0.00369 0.00381 0.00503 0.00565 0.00788 0.01112 0.01253 0.01714 0.01819 0.01833 0.02017 0.02154 0.02192 0.02200 0.02206 0.02219 0.02226 0.02234 0.02244 0.02245 0.02250 0.02251 0.02255 0.02256 0.02278 0.02603 0.02635 0.02663 0.03139 0.03857 0.04515 0.04674 0.04735 0.04919 0.05006 0.05228 0.05270 0.05457 0.05514 0.05602 0.05640 0.05657 0.05850 0.06725 0.07724 0.08888 0.14522 0.15107 0.15293 0.15767 0.15889 0.15972 0.15994 0.15995 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16013 0.16027 0.16031 0.16064 0.16168 0.16233 0.16377 0.17700 0.18929 0.21444 0.21999 0.22002 0.22010 0.22720 0.23200 0.23393 0.23600 0.23932 0.24707 0.24970 0.25046 0.25119 0.26800 0.27458 0.29293 0.29430 0.29610 0.33028 0.34013 0.34225 0.34457 0.34504 0.34564 0.34619 0.34631 0.34655 0.34691 0.34740 0.35020 0.35380 0.35616 0.35629 0.35642 0.35660 0.35676 0.35691 0.35709 0.35717 0.35931 0.36121 0.36163 0.38252 0.40260 0.42802 0.42861 0.42927 0.43102 0.44039 0.46121 0.46601 0.46971 0.47031 0.47561 0.47680 0.48199 0.48801 0.49047 0.50829 0.53059 0.54795 0.55370 0.56614 0.60968 0.64156 -2.62223644e-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 2.69302 1.82472 2.66212 2.61014 2.56713 2.76709 2.54097 2.49732 2.50506 2.57282 2.94466 2.90955 2.90924 2.91151 2.93636 2.06612 2.06101 2.06443 2.06904 2.06761 2.06473 2.06604 2.06770 2.06804 2.06734 2.06688 2.63519 2.63775 2.03763 2.63564 2.04416 2.62289 2.04809 2.03984 2.64606 2.65545 2.80503 2.04863 2.04875 2.65326 2.65349 2.63311 2.04912 2.63294 2.04932 2.63652 2.05005 2.63658 2.05002 2.04942 1.91974 2.09103 2.11008 1.91800 2.25253 1.79044 1.79894 1.87667 1.93337 1.94401 1.89881 1.90499 1.90515 1.96077 1.93325 1.82962 1.98163 1.89453 1.85390 1.90898 1.86413 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1.88333 1.96117 1.94647 1.90778 1.88356 1.87671 1.88537 1.95754 1.96113 1.91121 1.88982 1.86755 1.87234 2.17618 2.00981 2.09715 1.91753 2.14678 2.21880 2.08023 2.12434 2.07840 2.09312 2.07729 2.11266 1.99979 2.12723 2.15614 2.05405 2.11508 2.11406 2.12590 2.06634 2.09057 2.11584 2.07595 2.09106 2.11059 2.10970 2.06289 2.11000 2.08833 2.08463 2.11021 2.08742 2.08535 2.09961 2.08788 2.09565 2.09941 2.08791 2.09582 2.08424 2.09963 2.09932 1.10667 -1.12992 -3.12254 1.41728 -2.74564 -0.61777 -0.24140 2.91065 -3.07882 -0.00769 -2.46701 1.75235 -0.36452 0.75995 -1.30387 2.86244 0.01226 -3.14145 3.07597 -0.07774 0.00078 -3.13361 -0.01089 -3.13974 0.00630 3.14055 1.08172 -2.99063 -0.93332 -3.12873 -0.91789 1.13942 -1.00468 1.20615 -3.01972 -1.03748 1.06609 -3.13182 -3.13229 -1.02872 1.05655 1.07363 -3.10599 -1.02071 1.18048 -0.93712 -3.02070 -3.04342 1.12217 -0.96141 -0.96624 -3.08384 1.11577 1.07469 -1.05915 -3.13796 -0.99481 -3.12865 1.07573 -3.06814 1.08120 -0.99760 -2.58475 -0.49451 1.56453 1.47322 -2.71973 -0.66068 -0.60748 1.48276 -2.74138 3.13909 -0.02530 -0.01345 3.10534 3.13942 -0.01836 0.00778 3.13318 0.00826 3.12018 -3.11114 0.00078 0.00341 3.11718 -3.12166 -0.00789 0.00260 -3.10891 -3.13937 0.03231 -0.00848 -3.12201 3.13349 0.01996 -2.46767 0.67537 0.67354 -2.46661 -3.13978 0.02440 0.00040 -3.11861 -3.14158 0.02161 0.00142 -3.11858 -0.00152 -3.13371 3.11754 -0.01466 -0.00214 -3.13400 3.11788 -0.01398 0.00081 -3.14089 3.13296 -0.00874 0.00100 -3.14049 3.13282 -0.00867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000634 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.746870e-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 1.4251 0.9656 1.4087 1.3812 1.3585 1.4643 1.3446 1.3215 1.3256 1.3615 1.5582 1.5397 1.5395 1.5407 1.5539 1.0933 1.0906 1.0925 1.0949 1.0941 1.0926 1.0933 1.0942 1.0944 1.094 1.0937 1.3945 1.3958 1.0783 1.3947 1.0817 1.388 1.0838 1.0794 1.4002 1.4052 1.4844 1.0841 1.0842 1.404 1.4042 1.3934 1.0843 1.3933 1.0845 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.9932 119.8069 120.8985 109.8933 129.0603 102.5845 103.0717 107.5254 110.7738 111.3837 108.7938 109.148 109.157 112.344 110.7672 104.8293 113.5391 108.5487 106.2206 109.3764 106.8066 111.8033 112.0673 105.6019 111.2542 111.4446 110.9947 110.1974 108.0828 108.0893 107.9065 112.3672 111.5244 109.3084 107.9192 107.5275 108.0233 112.1583 112.3648 109.5049 108.2794 107.0019 107.2766 124.6859 115.1535 120.158 109.8667 123.0016 127.1276 119.1881 121.7159 119.0834 119.9267 119.0199 121.0468 114.5794 121.8818 123.5375 117.6885 121.1847 121.1269 121.8051 118.3926 119.7806 121.2289 118.9433 119.8087 120.9283 120.8769 118.1948 120.8942 119.6527 119.4405 120.9062 119.6006 119.4818 120.2989 119.6269 120.072 120.2874 119.6286 120.0817 119.4183 120.2997 120.282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 63.4111 -64.7347 -178.9042 81.1985 -157.3182 -35.4014 -13.8337 166.7656 -176.4036 -0.4423 -141.3537 100.3972 -20.89 43.5392 -74.71 164.0029 0.6991 -179.9908 176.2351 -4.4547 0.0507 -179.5439 -0.6172 -179.8916 0.3527 179.9397 61.9797 -171.3505 -53.4748 -179.2613 -52.5915 65.2842 -57.562 69.1078 -173.0165 -59.4478 61.0781 -179.4445 -179.4713 -58.9454 60.532 61.5095 -177.9645 -58.4872 67.6345 -53.6941 -173.0744 -174.3769 64.2945 -55.0857 -55.3633 -176.6919 63.9278 61.5753 -60.6853 -179.7918 -56.9984 -179.259 61.6344 -175.7914 61.948 -57.1585 -148.098 -28.3346 89.6397 84.408 -155.8286 -37.8543 -34.8077 84.9557 -157.0699 179.8564 -1.4507 -0.7709 177.9219 179.8759 -1.0521 0.4459 179.5178 0.4731 178.7729 -178.2545 0.0453 0.1953 178.6012 -178.8575 -0.4516 0.1493 -178.1274 -179.8722 1.8511 -0.4861 -178.8784 179.5354 1.1431 -141.3888 38.6934 38.5889 -141.3288 -179.8969 1.3972 0.023 -178.6829 -179.9986 1.2386 0.0815 -178.6813 -0.0872 -179.5484 178.6215 -0.8398 -0.1226 -179.5651 178.6418 -0.8008 0.0466 -179.9594 179.5055 -0.5005 0.0572 -179.9368 179.4972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0527216496 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 3.525075 0.000000 2.636103 2.321374 0.000000 3.138088 3.480366 1.333799 0.000000 3.929386 4.137420 2.164260 2.237063 0.000000 2.452640 3.193218 3.814460 4.500053 5.760284 0.000000 1.401982 2.370846 2.473983 3.351792 4.275425 1.548145 0.000000 2.427032 1.392721 1.449064 2.417361 3.576967 2.594356 1.551010 0.000000 2.935826 4.388419 4.950093 5.670402 6.643324 1.531062 2.488070 3.897216 0.000000 3.791267 2.972326 4.426254 5.252811 6.491849 1.530291 2.543178 2.994584 2.483612 0.000000 2.934773 4.105200 4.226277 4.472916 6.176585 1.531646 2.542750 3.182295 2.493536 2.489755 0.000000 4.752621 1.361381 2.982254 3.904502 4.568285 4.330651 3.661989 2.390713 5.625276 3.830699 5.024653 0.000000 3.207609 2.914170 1.335626 2.188338 1.310932 4.724709 3.220713 2.514178 5.629384 5.327537 5.359218 3.521266 0.000000 5.249672 2.439445 3.107576 3.573693 4.544808 5.017706 4.365324 2.865030 6.452642 4.654895 5.337211 1.389126 3.808478 0.000000 5.845767 2.325787 4.231433 5.237363 5.585014 5.199441 4.657373 3.623376 6.334511 4.403293 6.072988 1.391740 4.510221 2.405078 0.000000 3.823685 4.323448 2.061461 1.308350 1.347436 5.576678 4.260835 3.450906 6.599404 6.382694 5.656738 4.687874 2.078011 4.361123 5.902386 0.000000 7.480310 4.163059 5.345895 5.900145 6.411537 6.965038 6.443734 5.072812 8.305697 6.200579 7.443099 2.805317 5.705891 2.430807 2.421853 6.469942 0.000000 6.636000 3.678481 4.401679 4.740165 5.537626 6.311494 5.736468 4.250687 7.747689 5.773886 6.586112 2.397539 4.944140 1.388448 2.759994 5.374388 1.392012 0.000000 7.109820 3.604553 5.247737 6.082125 6.410035 6.453564 5.957313 4.789234 7.647323 5.573785 7.188783 2.402809 5.496403 2.773716 1.381241 6.674651 1.397262 2.385684 0.000000 8.932659 5.638135 6.719557 7.163187 7.604259 8.402660 7.914803 6.524919 9.750935 7.579286 8.817017 4.280949 7.021279 3.783067 3.775933 7.644390 1.475897 2.498715 2.503700 0.000000 9.808474 6.433419 7.577156 8.123913 8.243183 9.353580 8.783720 7.451263 10.617338 8.500282 9.917414 5.127738 7.672564 4.858240 4.356588 8.469082 2.496382 3.683999 3.011842 1.396400 0.000000 9.617347 6.498182 7.411634 7.653677 8.355756 9.011605 8.639480 7.208900 10.431517 8.194524 9.211859 5.149370 7.867903 4.378731 4.868436 8.193945 2.500197 3.015621 3.698380 1.396258 2.397537 0.000000 11.159244 7.805562 8.881529 9.347681 9.459675 10.688690 10.146656 8.791251 11.969098 9.804947 11.195988 6.486357 8.970150 6.118673 5.730132 9.650826 3.772928 4.853807 4.369999 2.420701 1.386774 2.770004 0.000000 10.991225 7.858910 8.739958 8.940988 9.556653 10.390938 10.021899 8.586454 11.804863 9.541621 10.576173 6.503324 9.136850 5.744812 6.128521 9.408974 3.775266 4.367583 4.868931 2.420348 2.769536 1.386772 2.397665 0.000000 11.703973 8.439788 9.406707 9.719304 10.064103 11.164410 10.711798 9.301263 12.519890 10.279887 11.500222 7.083147 9.637765 6.498051 6.497382 10.082171 4.278645 5.136098 5.146693 2.802820 2.406428 2.406795 1.388165 1.388335 0.000000 1.996150 2.380669 2.904435 4.016053 4.416541 2.156944 1.095888 2.134602 2.630025 2.813067 3.470477 3.740371 3.242371 4.706434 4.479084 4.721318 6.532882 6.021587 5.844056 8.004886 8.726728 8.875411 10.110142 10.238679 10.802786 0.000000 2.955101 2.072186 2.037313 2.452915 4.167426 2.711598 2.200325 1.095313 4.189881 3.011713 2.789307 2.632226 3.316265 2.680885 3.948142 3.699493 5.001006 4.013490 4.943390 6.393672 7.472535 6.879621 8.758053 8.257645 9.110382 3.032297 0.000000 2.627039 4.962100 5.045528 5.621618 6.512453 2.190055 2.741121 4.244762 1.090739 3.457109 2.773392 6.252039 5.648820 6.989916 7.075406 6.436753 8.998146 8.337386 8.405020 10.460084 11.337733 11.132283 12.698943 12.515963 13.247577 2.954650 4.564021 0.000000 3.328763 4.348362 5.168245 6.080324 6.737055 2.181136 2.748004 4.143542 1.092703 2.730181 3.460139 5.611944 5.638115 6.622649 6.128845 6.905891 8.289608 7.884400 7.474568 9.732818 10.477681 10.534288 11.841925 11.892396 12.499215 2.428804 4.651469 1.763408 0.000000 3.928119 5.170650 5.884918 6.536475 7.666486 2.169216 3.453679 4.736369 1.091633 2.723213 2.720953 6.308920 6.652191 7.102037 6.951886 7.540722 8.864852 8.338883 8.209650 10.271979 11.174379 10.880224 12.498473 12.236668 12.993403 3.654453 4.856914 1.759759 1.759891 0.000000 4.170713 2.659403 4.198728 4.927734 6.335636 2.200573 2.899230 2.767690 3.460739 1.091459 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5.286175 4.482951 7.555360 7.397892 6.470709 5.764940 3.146038 5.252140 7.056875 1.079435 7.450223 6.220505 7.790872 8.582594 9.517855 8.970464 10.661496 10.174790 10.966900 5.783237 4.584282 7.297888 7.908542 8.474003 7.073673 7.690596 8.360725 6.203371 5.986984 7.524343 4.468102 4.175180 4.342378 7.628157 0.000000 7.268749 4.585595 5.006934 5.078384 6.046662 6.912162 6.435401 4.931404 8.418466 6.426751 6.924322 3.379741 5.624947 2.135050 3.859701 5.697260 2.154950 1.084087 3.389750 2.727421 3.979047 2.801181 4.947569 4.060402 4.987264 6.863302 4.482338 8.953044 8.679446 8.947235 5.416137 6.654741 7.151301 7.574524 5.993297 7.518288 7.161077 6.008399 2.436038 4.943301 6.180429 0.000000 8.031519 4.478764 6.395559 7.298673 7.642738 6.979013 6.740516 5.743816 8.100937 5.838895 7.728008 3.386038 6.653619 3.872799 2.135022 7.946199 2.159773 3.389316 1.084154 2.731546 2.800501 3.984829 4.060029 4.952335 4.989437 6.581325 5.852584 8.963646 7.883962 8.516571 5.128238 5.428978 6.407443 8.657864 7.246190 8.113598 8.378102 6.314028 4.954104 2.471695 8.821478 4.296198 0.000000 9.741917 6.219466 7.654726 8.354179 8.436887 9.035144 8.588814 7.368663 10.249397 8.036359 9.666554 4.979815 7.729005 4.952175 4.053514 8.758010 2.723740 3.974247 2.796166 2.157224 1.084346 3.395859 2.145366 3.867634 3.396385 8.467818 7.432172 11.030726 10.060543 10.741049 7.239111 7.685798 8.667476 10.523183 9.040496 10.138110 10.029740 7.465413 5.915878 4.585024 9.472113 4.448640 2.375172 0.000000 9.133186 6.268094 7.158347 7.280700 8.392721 8.249967 8.134906 6.771237 9.727315 7.438290 8.167230 4.966722 7.863937 4.051098 4.938096 8.021013 2.721908 2.793710 3.976923 2.156858 3.395594 1.084452 3.867484 2.145814 3.396635 8.560467 6.199690 10.412257 10.004352 10.042314 6.359651 7.693650 7.897267 8.966783 7.228872 8.492584 9.001142 8.145029 4.550904 5.921387 8.489057 2.379001 4.455398 4.297695 0.000000 12.071090 8.579464 9.908165 10.455584 10.612835 11.281562 10.925242 9.652028 12.538865 10.221294 11.773613 7.276549 10.025450 7.020100 6.412376 10.833879 4.659910 5.803729 5.066610 3.411566 2.147767 3.868028 1.084840 3.395007 2.154128 10.874322 9.581205 13.344932 12.401297 12.954675 9.354576 9.947031 10.747456 12.652916 11.062178 12.164838 12.282718 9.837264 7.893851 6.959664 11.429673 5.925177 4.569743 2.462689 4.952315 0.000000 11.584918 8.615679 9.524714 9.612115 10.567058 10.669063 10.573905 9.203564 12.122827 9.767149 10.583265 7.268221 10.122472 6.413580 7.008768 10.236598 4.659330 5.065252 5.806536 3.411706 3.868280 2.147691 3.395051 1.084825 2.154250 10.948510 8.660509 12.843707 12.362753 12.390882 8.700719 9.961961 10.148462 11.395491 9.643334 10.840471 11.457392 10.356309 6.925067 7.909628 10.616500 4.572156 5.930705 4.952450 2.463346 4.295353 0.000000 12.877220 9.576805 10.704104 10.997790 11.541203 11.992605 11.781715 10.427195 13.367713 10.968063 12.179782 8.199912 11.055016 7.604188 7.597525 11.477692 5.387048 6.228478 6.230555 3.902690 3.402178 3.401904 2.156265 2.156110 1.084509 11.948665 10.100912 14.151745 13.421032 13.690882 9.976368 10.929044 11.396403 13.043408 11.331627 12.482573 12.909531 11.085123 8.309139 8.336425 11.934942 5.984490 5.986312 4.291465 4.291708 2.485960 2.485856 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4124334 0.0997972 0.0885963 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 2120.4410059167 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 -0.0526272760 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 2116.6341264816 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 -0.0522351561 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0662925944 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 -0.0526536421 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 2122.1245884895 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 -0.0527346286 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.5106111518 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 -0.0527125982 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.5258492061 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 -0.0527307651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.1943198767 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 -0.0527344803 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.8019170441 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 -0.0527530748 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.8037785534 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 -0.0528005474 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0658386695 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 -0.0527989528 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.2575733651 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 -0.0528207103 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.2992891092 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 -0.0528200501 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.3725799085 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 -0.0528383502 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.2954839060 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 -0.0528244538 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.2926095431 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 -0.0528316928 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.2976899509 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 -0.0528321591 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.2957941609 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 -0.0528316249 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= 1.19D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.17D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.40180831855 -1090.66945962610 -0.267651307551 -1090.99523257968 -0.325772953585 -1091.02319275326 -0.027960173580 -1091.03477740025 -0.011584646986 -1091.03528772130 -0.000510321047 -1091.03534756156 -0.000059840265 -1091.03535146519 -0.000003903629 -1091.03535168481 -0.000000219617 -1091.03535172003 -0.000000035226 -1091.03535172185 -0.000000001818 -1091.03535172208 -0.000000000225 -1091.03535172205 0.000000000022 -1091.03535172217 -0.000000000121 -1091.03535172 14 1.086948440314e+03 -6.808920471588e+03 2.495833136716e+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. 1.36783658e-01 -1.80460194e+00 6.18382739e-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 -0.010734896 0.007852144 -0.003205834 -0.005888099 -0.009258008 -0.006429443 0.001277230 -0.009650426 -0.001492584 -0.001219328 0.005122345 0.017431105 0.000567063 0.010881079 -0.011685351 -0.000453853 -0.001243913 0.001481050 0.007184921 -0.009249273 -0.001547340 -0.004392982 0.000005503 0.008552978 -0.004472452 -0.002395959 -0.001833679 0.004172761 -0.003698128 0.000993931 -0.000638342 0.002367794 0.005595550 0.006622102 -0.000126119 0.001702689 0.001905647 -0.011570165 -0.011496771 -0.002454100 0.004581279 0.003134112 -0.000877199 -0.003738043 -0.003159415 -0.001697852 0.017221939 0.002504302 0.002501361 0.000166646 0.000359867 0.000702855 0.003978733 0.003189258 0.001717187 -0.004125089 -0.002749660 -0.002855605 -0.000251875 -0.000328691 -0.000416336 -0.001427156 -0.005110451 -0.001760709 0.001142453 0.004917882 0.002759238 -0.001067420 -0.003814887 0.001690506 0.001419861 0.004310875 0.005397846 0.000425472 0.000641431 0.000749325 0.001166623 0.000625784 -0.000054298 -0.000970520 -0.002251911 -0.000336662 0.001852232 -0.000190315 0.000916644 -0.000380290 -0.001508334 -0.000071517 -0.001022366 0.001671539 0.001074099 0.002111430 -0.000700141 0.000306533 0.000427857 -0.001905207 -0.001259745 -0.001150804 0.001065085 -0.001142280 0.001040915 -0.001356966 0.001211044 0.000594553 -0.000410529 -0.000371802 -0.001904191 0.000508890 -0.000326809 0.001585148 0.001328043 -0.000012472 -0.001102119 0.001265192 -0.001173830 -0.000521258 -0.000777514 -0.001761986 0.000036160 -0.000147652 -0.000017764 0.000535310 0.000286520 0.000741086 0.000614414 0.000440241 0.001056558 -0.000386931 -0.000275548 -0.000702819 -0.000154131 -0.000642405 -0.000862425 0.000122308 0.000496755 0.001079220 -0.000308156 -0.001242276 0.000703333 0.000346591 0.001513891 0.001619603 0.000103553 0.000245937 0.017431105 0.004015742 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03897538228 -1091.03897695730 -0.000001575022 -1091.03897696033 -0.000000003026 -1091.03897697510 -0.000000014774 -1091.03897697554 -0.000000000442 -1091.03897697589 -0.000000000352 -1091.03897697571 0.000000000183 -1091.03897697582 -0.000000000106 -1091.03897698 8 1.086279595833e+03 -6.780608201566e+03 2.482050225734e+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) PT109905.100S Thu Jul 8 12:51:55 2021 5.74053016e-01 -1.77573394e+00 5.84488315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.038977 5.098E-9 2.592E-6 2.6642632,-4.4259225,1.7616593,6.3088338,-8.1236132,10.8092906 C01 [X(C20H23N3O2)] 0.4665658 -1.462875 1.211077 -0.000001956 0.000000180 -0.000003910 0.000000495 0.000005004 -0.000001548 -0.000002585 0.000007113 0.000002155 0.000006776 -0.000007225 -0.000001739 0.000010639 -0.000000697 -0.000003884 -0.000000134 -0.000002102 0.000001681 0.000001549 -0.000002198 -0.000000332 0.000005449 -0.000008552 0.000002266 0.000000017 -0.000002048 0.000000208 0.000001702 -0.000001356 0.000000021 0.000000578 -0.000000589 0.000003483 -0.000001343 -0.000002984 0.000001361 -0.000007342 -0.000003658 -0.000004472 0.000003873 0.000000650 -0.000000321 0.000001976 0.000000566 0.000002721 -0.000011984 0.000000859 -0.000006471 -0.000000776 0.000000657 0.000000125 -0.000001781 0.000000031 -0.000001137 -0.000000995 0.000000707 0.000001370 0.000000662 0.000001258 0.000000622 0.000000811 0.000000602 0.000001239 0.000000557 0.000001416 -0.000000346 -0.000000910 0.000001682 0.000002752 -0.000000928 0.000002052 -0.000001347 -0.000001957 0.000001794 -0.000000031 -0.000001178 -0.000000117 0.000001597 0.000000429 0.000001735 -0.000001263 0.000001080 -0.000000173 0.000000437 0.000001465 -0.000001297 0.000002350 0.000000446 0.000000226 0.000001306 -0.000000224 0.000000862 0.000002372 -0.000000247 -0.000000238 0.000002600 -0.000000056 0.000001505 0.000001936 0.000001034 0.000000703 -0.000000694 -0.000000701 0.000001323 -0.000001141 0.000000503 0.000001297 -0.000001495 -0.000001328 -0.000002339 -0.000001720 -0.000000633 -0.000002561 -0.000000566 -0.000001463 -0.000000875 -0.000001060 0.000000693 -0.000000947 0.000001245 -0.000000507 -0.000002004 -0.000003738 -0.000000570 0.000000716 -0.000001694 0.000000357 0.000000218 0.000002064 0.000000235 0.000000008 0.000001437 -0.000000205 0.000002404 -0.000000277 -0.000000186 0.000000860 0.000001436 -0.000000651 0.000003169 -0.000000380 -0.000000686 0.000002361 0.000000783 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-CIBELES07 PAULAPLA Optimization bitertanol_RR CONF11 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 CONF11 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/CONF11/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 1.4251 0.9656 1.4087 1.3812 1.3585 1.4643 1.3446 1.3215 1.3256 1.3615 1.5582 1.5397 1.5395 1.5407 1.5539 1.0933 1.0906 1.0925 1.0949 1.0941 1.0926 1.0933 1.0942 1.0944 1.094 1.0937 1.3945 1.3958 1.0783 1.3947 1.0817 1.388 1.0838 1.0794 1.4002 1.4052 1.4844 1.0841 1.0842 1.404 1.4042 1.3934 1.0843 1.3933 1.0845 1.3952 1.0848 1.3952 1.0848 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.9932 119.8069 120.8985 109.8933 129.0603 102.5845 103.0717 107.5254 110.7738 111.3837 108.7938 109.148 109.157 112.344 110.7672 104.8293 113.5391 108.5487 106.2206 109.3764 106.8066 111.8033 112.0673 105.6019 111.2542 111.4446 110.9947 110.1974 108.0828 108.0893 107.9065 112.3672 111.5244 109.3084 107.9192 107.5275 108.0233 112.1583 112.3648 109.5049 108.2794 107.0019 107.2766 124.6859 115.1535 120.158 109.8667 123.0016 127.1276 119.1881 121.7159 119.0834 119.9267 119.0199 121.0468 114.5794 121.8818 123.5375 117.6885 121.1847 121.1269 121.8051 118.3926 119.7806 121.2289 118.9433 119.8087 120.9283 120.8769 118.1948 120.8942 119.6527 119.4405 120.9062 119.6006 119.4818 120.2989 119.6269 120.072 120.2874 119.6286 120.0817 119.4183 120.2997 120.282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 63.4111 -64.7347 -178.9042 81.1985 -157.3182 -35.4014 -13.8337 166.7656 -176.4036 -0.4423 -141.3537 100.3972 -20.89 43.5392 -74.71 164.0029 0.6991 -179.9908 176.2351 -4.4547 0.0507 -179.5439 -0.6172 -179.8916 0.3527 179.9397 61.9797 -171.3505 -53.4748 -179.2613 -52.5915 65.2842 -57.562 69.1078 -173.0165 -59.4478 61.0781 -179.4445 -179.4713 -58.9454 60.532 61.5095 -177.9645 -58.4872 67.6345 -53.6941 -173.0744 -174.3769 64.2945 -55.0857 -55.3633 -176.6919 63.9278 61.5753 -60.6853 -179.7918 -56.9984 -179.259 61.6344 -175.7914 61.948 -57.1585 -148.098 -28.3346 89.6397 84.408 -155.8286 -37.8543 -34.8077 84.9557 -157.0699 179.8564 -1.4507 -0.7709 177.9219 179.8759 -1.0521 0.4459 179.5178 0.4731 178.7729 -178.2545 0.0453 0.1953 178.6012 -178.8575 -0.4516 0.1493 -178.1274 -179.8722 1.8511 -0.4861 -178.8784 179.5354 1.1431 -141.3888 38.6934 38.5889 -141.3288 -179.8969 1.3972 0.023 -178.6829 -179.9986 1.2386 0.0815 -178.6813 -0.0872 -179.5484 178.6215 -0.8398 -0.1226 -179.5651 178.6418 -0.8008 0.0466 -179.9594 179.5055 -0.5005 0.0572 -179.9368 179.4972 -0.4968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00209 0.00282 0.00364 0.00423 0.00450 0.00554 0.00569 0.00681 0.00702 0.00781 0.01499 0.01613 0.01708 0.01743 0.01774 0.01809 0.02148 0.02167 0.02303 0.02356 0.02357 0.02457 0.02493 0.02626 0.02720 0.02828 0.02836 0.02897 0.03015 0.03381 0.03624 0.04407 0.04477 0.04523 0.04543 0.04556 0.04674 0.04679 0.04786 0.05054 0.05218 0.05738 0.05800 0.06440 0.06858 0.07278 0.07363 0.08120 0.10841 0.10842 0.11072 0.11551 0.11629 0.11765 0.11808 0.11908 0.11930 0.12045 0.12199 0.12426 0.12638 0.12847 0.13317 0.14277 0.14417 0.14493 0.14594 0.15400 0.15479 0.16255 0.17487 0.17741 0.17976 0.18448 0.18555 0.19256 0.19351 0.19403 0.19515 0.19579 0.20175 0.20866 0.21565 0.23123 0.23379 0.24222 0.25232 0.27259 0.27365 0.27898 0.28395 0.29627 0.30362 0.31196 0.32164 0.32772 0.32911 0.33026 0.33047 0.33147 0.33231 0.33321 0.33404 0.33881 0.33981 0.34099 0.34166 0.35075 0.35342 0.35489 0.35556 0.35622 0.35709 0.35806 0.35880 0.35998 0.36185 0.36288 0.36902 0.37386 0.37587 0.38438 0.40181 0.40262 0.40767 0.41261 0.42675 0.44635 0.45442 0.45703 0.45934 0.46426 0.49770 0.49849 0.50232 0.51898 0.55373 0.59371 Angle between quadratic step and forces= 68.50 degrees. 1 2 0.00021341 0.00000002 0.00000001 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 2.69302 1.82472 2.66212 2.61014 2.56713 2.76709 2.54097 2.49732 2.50506 2.57282 2.94466 2.90955 2.90924 2.91151 2.93636 2.06612 2.06101 2.06443 2.06904 2.06761 2.06473 2.06604 2.06770 2.06804 2.06734 2.06688 2.63519 2.63775 2.03763 2.63564 2.04416 2.62289 2.04809 2.03984 2.64606 2.65545 2.80503 2.04863 2.04875 2.65326 2.65349 2.63311 2.04912 2.63294 2.04932 2.63652 2.05005 2.63658 2.05002 2.04942 1.91974 2.09103 2.11008 1.91800 2.25253 1.79044 1.79894 1.87667 1.93337 1.94401 1.89881 1.90499 1.90515 1.96077 1.93325 1.82962 1.98163 1.89453 1.85390 1.90898 1.86413 1.95134 1.95594 1.84310 1.94175 1.94508 1.93722 1.92331 1.88640 1.88651 1.88332 1.96118 1.94647 1.90779 1.88355 1.87671 1.88536 1.95753 1.96114 1.91122 1.88983 1.86754 1.87233 2.17618 2.00981 2.09715 1.91754 2.14678 2.21880 2.08022 2.12434 2.07840 2.09312 2.07729 2.11266 1.99979 2.12724 2.15614 2.05405 2.11507 2.11406 2.12590 2.06634 2.09057 2.11584 2.07595 2.09106 2.11060 2.10970 2.06289 2.11000 2.08833 2.08463 2.11021 2.08742 2.08535 2.09961 2.08788 2.09565 2.09941 2.08791 2.09582 2.08424 2.09963 2.09932 1.10673 -1.12983 -3.12247 1.41718 -2.74572 -0.61787 -0.24144 2.91061 -3.07882 -0.00772 -2.46709 1.75226 -0.36460 0.75990 -1.30393 2.86239 0.01220 -3.14143 3.07588 -0.07775 0.00089 -3.13363 -0.01077 -3.13970 0.00616 3.14054 1.08175 -2.99063 -0.93331 -3.12870 -0.91789 1.13942 -1.00465 1.20616 -3.01971 -1.03756 1.06601 -3.13190 -3.13237 -1.02879 1.05648 1.07354 -3.10607 -1.02079 1.18044 -0.93714 -3.02072 -3.04345 1.12215 -0.96143 -0.96627 -3.08386 1.11575 1.07469 -1.05916 -3.13796 -0.99481 -3.12866 1.07572 -3.06814 1.08120 -0.99760 -2.58480 -0.49453 1.56451 1.47320 -2.71972 -0.66068 -0.60751 1.48276 -2.74139 3.13909 -0.02532 -0.01346 3.10532 3.13943 -0.01836 0.00778 3.13318 0.00826 3.12018 -3.11113 0.00079 0.00341 3.11718 -3.12165 -0.00788 0.00261 -3.10891 -3.13936 0.03231 -0.00848 -3.12202 3.13348 0.01995 -2.46770 0.67533 0.67350 -2.46665 -3.13979 0.02439 0.00040 -3.11861 -3.14157 0.02162 0.00142 -3.11858 -0.00152 -3.13371 3.11753 -0.01466 -0.00214 -3.13400 3.11789 -0.01398 0.00081 -3.14088 3.13296 -0.00874 0.00100 -3.14049 3.13282 -0.00867 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00005 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00007 0.00008 0.00008 0.00009 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 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 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 -0.00012 -0.00012 0.00022 0.00020 0.00023 -0.00012 -0.00011 -0.00004 0.00002 0.00019 0.00020 0.00020 0.00012 0.00013 0.00012 0.00003 -0.00000 0.00010 0.00007 -0.00006 0.00001 -0.00006 -0.00003 0.00008 0.00000 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00006 -0.00004 -0.00004 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00007 0.00005 0.00005 0.00006 0.00004 0.00004 0.00007 0.00005 0.00005 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00007 0.00008 0.00008 0.00009 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 2.69303 1.82472 2.66212 2.61013 2.56711 2.76711 2.54097 2.49733 2.50506 2.57282 2.94466 2.90955 2.90924 2.91151 2.93637 2.06612 2.06101 2.06443 2.06903 2.06760 2.06473 2.06604 2.06770 2.06804 2.06733 2.06688 2.63519 2.63775 2.03763 2.63564 2.04416 2.62289 2.04809 2.03983 2.64606 2.65544 2.80502 2.04863 2.04875 2.65326 2.65348 2.63310 2.04912 2.63293 2.04932 2.63651 2.05005 2.63658 2.05002 2.04942 1.91974 2.09103 2.11010 1.91801 2.25250 1.79044 1.79894 1.87666 1.93337 1.94402 1.89881 1.90500 1.90513 1.96079 1.93326 1.82960 1.98163 1.89453 1.85390 1.90896 1.86413 1.95135 1.95594 1.84309 1.94176 1.94507 1.93721 1.92331 1.88641 1.88652 1.88333 1.96117 1.94647 1.90778 1.88356 1.87671 1.88537 1.95754 1.96113 1.91121 1.88983 1.86755 1.87234 2.17617 2.00981 2.09715 1.91753 2.14678 2.21880 2.08022 2.12433 2.07841 2.09311 2.07729 2.11267 1.99979 2.12723 2.15614 2.05406 2.11508 2.11405 2.12589 2.06635 2.09056 2.11584 2.07596 2.09105 2.11059 2.10970 2.06289 2.11000 2.08833 2.08464 2.11021 2.08742 2.08536 2.09961 2.08788 2.09565 2.09941 2.08791 2.09582 2.08425 2.09962 2.09931 1.10662 -1.12996 -3.12259 1.41740 -2.74552 -0.61764 -0.24157 2.91050 -3.07886 -0.00770 -2.46689 1.75247 -0.36440 0.76002 -1.30381 2.86251 0.01223 -3.14143 3.07598 -0.07768 0.00082 -3.13362 -0.01083 -3.13973 0.00623 3.14054 1.08171 -2.99065 -0.93333 -3.12874 -0.91792 1.13940 -1.00470 1.20612 -3.01975 -1.03748 1.06609 -3.13182 -3.13228 -1.02871 1.05656 1.07364 -3.10598 -1.02070 1.18051 -0.93709 -3.02067 -3.04339 1.12219 -0.96139 -0.96620 -3.08381 1.11580 1.07473 -1.05911 -3.13792 -0.99478 -3.12862 1.07576 -3.06811 1.08123 -0.99757 -2.58476 -0.49452 1.56451 1.47321 -2.71973 -0.66070 -0.60749 1.48275 -2.74140 3.13910 -0.02530 -0.01346 3.10532 3.13941 -0.01837 0.00778 3.13319 0.00827 3.12018 -3.11113 0.00079 0.00341 3.11718 -3.12166 -0.00789 0.00260 -3.10891 -3.13936 0.03231 -0.00849 -3.12202 3.13348 0.01995 -2.46763 0.67541 0.67358 -2.46657 -3.13978 0.02440 0.00040 -3.11861 -3.14158 0.02160 0.00142 -3.11858 -0.00152 -3.13371 3.11754 -0.01465 -0.00214 -3.13400 3.11789 -0.01397 0.00081 -3.14089 3.13296 -0.00874 0.00100 -3.14049 3.13282 -0.00867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001154 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.891027e-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 1.4251 0.9656 1.4087 1.3812 1.3585 1.4643 1.3446 1.3215 1.3256 1.3615 1.5582 1.5397 1.5395 1.5407 1.5539 1.0933 1.0906 1.0925 1.0949 1.0941 1.0926 1.0933 1.0942 1.0944 1.094 1.0937 1.3945 1.3958 1.0783 1.3947 1.0817 1.388 1.0838 1.0794 1.4002 1.4052 1.4844 1.0841 1.0842 1.404 1.4042 1.3934 1.0843 1.3933 1.0845 1.3952 1.0848 1.3952 1.0848 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.9932 119.8069 120.8985 109.8933 129.0603 102.5845 103.0717 107.5254 110.7738 111.3837 108.7938 109.148 109.157 112.344 110.7672 104.8293 113.5391 108.5487 106.2206 109.3764 106.8066 111.8033 112.0673 105.6019 111.2542 111.4446 110.9947 110.1974 108.0828 108.0893 107.9065 112.3672 111.5244 109.3084 107.9192 107.5275 108.0233 112.1583 112.3648 109.5049 108.2794 107.0019 107.2766 124.6859 115.1535 120.158 109.8667 123.0016 127.1276 119.1881 121.7159 119.0834 119.9267 119.0199 121.0468 114.5794 121.8818 123.5375 117.6885 121.1847 121.1269 121.8051 118.3926 119.7806 121.2289 118.9433 119.8087 120.9283 120.8769 118.1948 120.8942 119.6527 119.4405 120.9062 119.6006 119.4818 120.2989 119.6269 120.072 120.2874 119.6286 120.0817 119.4183 120.2997 120.282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 63.4111 -64.7347 -178.9042 81.1985 -157.3182 -35.4014 -13.8337 166.7656 -176.4036 -0.4423 -141.3537 100.3972 -20.89 43.5392 -74.71 164.0029 0.6991 -179.9908 176.2351 -4.4547 0.0507 -179.5439 -0.6172 -179.8916 0.3527 179.9397 61.9797 -171.3505 -53.4748 -179.2613 -52.5915 65.2842 -57.562 69.1078 -173.0165 -59.4478 61.0781 -179.4445 -179.4713 -58.9454 60.532 61.5095 -177.9645 -58.4872 67.6345 -53.6941 -173.0744 -174.3769 64.2945 -55.0857 -55.3633 -176.6919 63.9278 61.5753 -60.6853 -179.7918 -56.9984 -179.259 61.6344 -175.7914 61.948 -57.1585 -148.098 -28.3346 89.6397 84.408 -155.8286 -37.8543 -34.8077 84.9557 -157.0699 179.8564 -1.4507 -0.7709 177.9219 179.8759 -1.0521 0.4459 179.5178 0.4731 178.7729 -178.2545 0.0453 0.1953 178.6012 -178.8575 -0.4516 0.1493 -178.1274 -179.8722 1.8511 -0.4861 -178.8784 179.5354 1.1431 -141.3888 38.6934 38.5889 -141.3288 -179.8969 1.3972 0.023 -178.6829 -179.9986 1.2386 0.0815 -178.6813 -0.0872 -179.5484 178.6215 -0.8398 -0.1226 -179.5651 178.6418 -0.8008 0.0466 -179.9594 179.5055 -0.5005 0.0572 -179.9368 179.4972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.2957941609 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 -0.0528316249 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.567734 0.000000 2.691134 2.344656 0.000000 3.198681 3.529541 1.358468 0.000000 4.054222 4.165425 2.185579 2.257619 0.000000 2.479398 3.187243 3.853875 4.568128 5.847786 0.000000 1.425083 2.380097 2.503643 3.402497 4.352521 1.558247 0.000000 2.452681 1.408736 1.464282 2.456119 3.614207 2.603193 1.553857 0.000000 2.940581 4.400889 4.990905 5.732351 6.742557 1.539668 2.498726 3.911912 0.000000 3.821659 2.940871 4.454571 5.322636 6.541924 1.539505 2.549492 3.005781 2.503581 0.000000 2.975231 4.090480 4.270696 4.546778 6.281986 1.540706 2.559810 3.184446 2.510089 2.510096 0.000000 4.812743 1.381224 3.082218 4.012787 4.708761 4.250163 3.662476 2.413862 5.577488 3.685646 4.908451 0.000000 3.313765 2.926974 1.344624 2.212812 1.325619 4.786581 3.279316 2.536435 5.704060 5.351484 5.432701 3.646068 0.000000 5.310747 2.458565 3.193318 3.674092 4.656729 4.969544 4.376074 2.890142 6.428372 4.571493 5.247788 1.394481 3.901622 0.000000 5.901128 2.344160 4.367963 5.379615 5.820040 5.033384 4.633126 3.640298 6.205984 4.117898 5.858243 1.395838 4.717154 2.418408 0.000000 3.926189 4.370335 2.091448 1.321524 1.361480 5.667949 4.334902 3.496998 6.691740 6.456850 5.764020 4.822590 2.104110 4.479176 6.103930 0.000000 7.547311 4.190684 5.511655 6.075270 6.711692 6.790029 6.426184 5.097315 8.163406 5.924241 7.186236 2.812900 5.954776 2.442220 2.433814 6.729181 0.000000 6.701788 3.704308 4.530657 4.881496 5.748324 6.204737 5.735706 4.276683 7.669334 5.606700 6.412789 2.405579 5.117873 1.394723 2.775974 5.569493 1.400237 0.000000 7.172657 3.629815 5.414610 6.255647 6.714389 6.255765 5.931138 4.810996 7.484495 5.248304 6.918770 2.409965 5.755313 2.788872 1.387975 6.931372 1.405202 2.400795 0.000000 9.009176 5.674619 6.912546 7.366840 7.970960 8.200130 7.897686 6.556631 9.577579 7.265439 8.514814 4.297244 7.318843 3.802695 3.795213 7.956462 1.484359 2.513250 2.516820 0.000000 9.959579 6.494532 7.834866 8.397302 8.710044 9.181854 8.818667 7.527738 10.479254 8.181936 9.650119 5.164168 8.054618 4.890865 4.394745 8.869290 2.513361 3.705572 3.038354 1.404047 0.000000 9.630028 6.521608 7.561841 7.809276 8.675788 8.763058 8.575483 7.205548 10.202741 7.867046 8.844271 5.157730 8.120316 4.397774 4.880130 8.458910 2.512824 3.036243 3.708893 1.404164 2.409562 0.000000 11.310696 7.870176 9.151424 9.635291 9.962741 10.495583 10.176960 8.868489 11.805605 9.463384 10.895551 6.526437 9.375687 6.157624 5.769859 10.080470 3.795268 4.882675 4.397873 2.433490 1.393380 2.783227 0.000000 11.021482 7.892526 8.918316 9.126732 9.931923 10.131586 9.967011 8.596572 11.561277 9.193089 10.189025 6.521328 9.431549 5.773472 6.147855 9.720475 3.794943 4.396030 4.885565 2.433659 2.783496 1.393291 2.409449 0.000000 11.800057 8.492389 9.641584 9.968217 10.525412 10.930957 10.701037 9.348941 12.307438 9.923794 11.145174 7.115407 10.004022 6.535851 6.529028 10.472088 4.302539 5.168423 5.170695 2.818181 2.418597 2.418410 1.395185 1.395220 0.000000 2.005948 2.394437 2.915179 4.047150 4.467563 2.169668 1.093344 2.135183 2.652153 2.812717 3.489242 3.771220 3.279035 4.735768 4.508300 4.769474 6.570353 6.056798 5.879460 8.051181 8.827394 8.879204 10.211018 10.255892 10.865228 0.000000 2.969231 2.077344 2.047598 2.490444 4.197688 2.719155 2.198328 1.090640 4.200306 3.041828 2.781675 2.595249 3.329817 2.658891 3.883808 3.742544 4.929648 3.966470 4.868040 6.318810 7.434429 6.771128 8.715239 8.156702 9.039649 3.030549 0.000000 2.608287 4.969264 5.072113 5.659536 6.616045 2.189503 2.739660 4.241354 1.092452 3.471485 2.777710 6.216120 5.727139 6.965083 6.982963 6.518169 8.887475 8.271255 8.284601 10.325627 11.258205 10.927605 12.597356 12.303079 13.083990 2.972142 4.548006 0.000000 3.317300 4.362931 5.194878 6.127446 6.811381 2.185707 2.747612 4.154504 1.094887 2.743492 3.475263 5.586765 5.692577 6.616323 6.039761 6.975723 8.196499 7.840154 7.362292 9.618462 10.397467 10.373553 11.742851 11.722108 12.358090 2.440932 4.661727 1.770523 0.000000 3.938426 5.175026 5.927871 6.604695 7.767574 2.175070 3.465542 4.751192 1.094130 2.744186 2.735022 6.226767 6.725377 7.051013 6.758008 7.639061 8.642892 8.209106 7.960835 9.998996 10.921490 10.550522 12.207016 11.876862 12.652281 3.676156 4.870158 1.769983 1.769901 0.000000 4.188205 2.580216 4.196078 4.976431 6.342486 2.200925 2.883259 2.749785 3.476451 1.092610 2.742882 2.965673 5.195866 3.685558 3.460788 6.162312 4.982484 4.627699 4.455902 6.294588 7.289862 6.822940 8.546274 8.152223 8.934470 3.298735 2.527244 4.345105 3.781059 3.731131 0.000000 4.104594 2.775684 4.605950 5.675763 6.541581 2.190998 2.760248 3.235367 2.794683 1.093304 3.477368 3.581572 5.265053 4.719918 3.745766 6.680781 5.855665 5.724574 4.959595 7.208662 7.967824 7.980757 9.278265 9.289963 9.881103 2.585348 3.574521 3.795684 2.586014 3.156947 1.767535 0.000000 4.627988 4.007653 5.497664 6.279951 7.602068 2.163623 3.492567 4.050590 2.686090 1.094178 2.767051 4.624044 6.430520 5.445477 4.912976 7.455630 6.597608 6.362777 5.919845 7.844559 8.763835 8.356807 9.985515 9.631061 10.384170 3.762036 3.949001 3.707307 3.007888 2.467919 1.763834 1.769971 0.000000 2.700273 4.740808 4.413402 4.486881 6.204384 2.200742 2.844486 3.621015 2.753379 3.482390 1.094358 5.657176 5.518794 5.914937 6.711134 5.604234 8.019365 7.137916 7.805836 9.363831 10.514062 9.674710 11.768285 11.025038 12.006796 3.799164 3.296839 2.571891 3.779339 3.056873 3.783296 4.349729 3.752483 0.000000 3.345285 3.823269 3.917304 4.033040 5.979636 2.203013 2.840368 2.888991 3.484716 2.795868 1.093988 4.393416 5.199545 4.484765 5.439097 5.327212 6.453833 5.580037 6.368948 7.731071 8.935304 7.960999 10.141745 9.295042 10.309065 3.855669 2.151418 3.787856 4.347811 3.755685 2.581492 3.790539 3.178711 1.773540 0.000000 3.977926 4.883677 5.324584 5.601587 7.366793 2.166877 3.504428 4.153589 2.750661 2.713845 1.093748 5.596941 6.487427 5.956845 6.396653 6.838938 7.679761 7.007285 7.384124 8.937410 10.079235 9.194493 11.278755 10.496159 11.474185 4.311701 3.693512 3.136606 3.747161 2.521054 3.013551 3.742150 2.517723 1.758946 1.761762 0.000000 0.965599 3.978913 2.841811 2.948904 4.247264 2.690951 1.975910 2.669719 3.313315 4.088895 2.644276 5.076578 3.695876 5.349913 6.271723 3.800604 7.679538 6.712275 7.460512 9.102428 10.148657 9.591522 11.464227 10.973925 11.845356 2.828379 2.839089 2.911886 3.929879 4.163038 4.324994 4.587028 4.813456 2.149796 2.888619 3.672010 0.000000 3.644995 2.816488 2.133085 3.239110 2.155331 4.889769 3.400242 2.865168 5.663996 5.294311 5.802577 3.612893 1.078270 4.190092 4.425361 3.161731 5.959796 5.352641 5.532754 7.334310 7.924020 8.285032 9.272175 9.581982 10.031184 3.050749 3.833719 5.779545 5.447616 6.698907 5.238781 4.989083 6.378071 5.984608 5.687118 6.804326 4.242459 0.000000 4.864193 2.757733 2.654417 2.790784 4.092860 4.864504 4.171153 2.639748 6.347837 4.783039 4.922826 2.168109 3.534161 1.081722 3.409114 3.656271 3.409713 2.140580 3.870026 4.653263 5.796782 5.052852 7.002625 6.399966 7.267518 4.710001 2.231041 6.737086 6.663035 7.011671 3.954788 5.091188 5.674106 5.433012 4.085312 5.722818 4.754460 4.088650 0.000000 5.903612 2.526939 4.751936 5.914143 6.188744 4.915458 4.583376 3.916014 5.875193 3.912956 5.965193 2.142605 4.981628 3.393095 1.083802 6.615020 3.419821 3.859607 2.157020 4.672201 5.081492 5.810826 6.430427 7.021383 7.293391 4.239032 4.342999 6.707539 5.539316 6.410446 3.510222 3.279525 4.661956 6.827950 5.737711 6.451093 6.406662 4.491433 4.298814 0.000000 4.734581 5.403920 3.132747 2.102015 2.154692 6.548968 5.286175 4.482951 7.555360 7.397892 6.470709 5.764940 3.146038 5.252140 7.056875 1.079435 7.450223 6.220505 7.790872 8.582594 9.517855 8.970464 10.661496 10.174790 10.966900 5.783237 4.584282 7.297888 7.908542 8.474003 7.073673 7.690596 8.360725 6.203371 5.986984 7.524343 4.468102 4.175180 4.342378 7.628157 0.000000 7.268749 4.585595 5.006934 5.078384 6.046662 6.912162 6.435401 4.931404 8.418466 6.426751 6.924322 3.379741 5.624947 2.135050 3.859701 5.697260 2.154950 1.084087 3.389750 2.727421 3.979047 2.801181 4.947569 4.060402 4.987264 6.863302 4.482338 8.953044 8.679446 8.947235 5.416137 6.654741 7.151301 7.574524 5.993297 7.518288 7.161077 6.008399 2.436038 4.943301 6.180429 0.000000 8.031519 4.478764 6.395559 7.298673 7.642738 6.979013 6.740516 5.743816 8.100937 5.838895 7.728008 3.386038 6.653619 3.872799 2.135022 7.946199 2.159773 3.389316 1.084154 2.731546 2.800501 3.984829 4.060029 4.952335 4.989437 6.581325 5.852584 8.963646 7.883962 8.516571 5.128238 5.428978 6.407443 8.657864 7.246190 8.113598 8.378102 6.314028 4.954104 2.471695 8.821478 4.296198 0.000000 9.741917 6.219466 7.654726 8.354179 8.436887 9.035144 8.588814 7.368663 10.249397 8.036359 9.666554 4.979815 7.729005 4.952175 4.053514 8.758010 2.723740 3.974247 2.796166 2.157224 1.084346 3.395859 2.145366 3.867634 3.396385 8.467818 7.432172 11.030726 10.060543 10.741049 7.239111 7.685798 8.667476 10.523183 9.040496 10.138110 10.029740 7.465413 5.915878 4.585024 9.472113 4.448640 2.375172 0.000000 9.133186 6.268094 7.158347 7.280700 8.392721 8.249967 8.134906 6.771237 9.727315 7.438290 8.167230 4.966722 7.863937 4.051098 4.938096 8.021013 2.721908 2.793710 3.976923 2.156858 3.395594 1.084452 3.867484 2.145814 3.396635 8.560467 6.199690 10.412257 10.004352 10.042314 6.359651 7.693650 7.897267 8.966783 7.228872 8.492584 9.001142 8.145029 4.550904 5.921387 8.489057 2.379001 4.455398 4.297695 0.000000 12.071090 8.579464 9.908165 10.455584 10.612835 11.281562 10.925242 9.652028 12.538865 10.221294 11.773613 7.276549 10.025450 7.020100 6.412376 10.833879 4.659910 5.803729 5.066610 3.411566 2.147767 3.868028 1.084840 3.395007 2.154128 10.874322 9.581205 13.344932 12.401297 12.954675 9.354576 9.947031 10.747456 12.652916 11.062178 12.164838 12.282718 9.837264 7.893851 6.959664 11.429673 5.925177 4.569743 2.462689 4.952315 0.000000 11.584918 8.615679 9.524714 9.612115 10.567058 10.669063 10.573905 9.203564 12.122827 9.767149 10.583265 7.268221 10.122472 6.413580 7.008768 10.236598 4.659330 5.065252 5.806536 3.411706 3.868280 2.147691 3.395051 1.084825 2.154250 10.948510 8.660509 12.843707 12.362753 12.390882 8.700719 9.961961 10.148462 11.395491 9.643334 10.840471 11.457392 10.356309 6.925067 7.909628 10.616500 4.572156 5.930705 4.952450 2.463346 4.295353 0.000000 12.877220 9.576805 10.704104 10.997790 11.541203 11.992605 11.781715 10.427195 13.367713 10.968063 12.179782 8.199912 11.055016 7.604188 7.597525 11.477692 5.387048 6.228478 6.230555 3.902690 3.402178 3.401904 2.156265 2.156110 1.084509 11.948665 10.100912 14.151745 13.421032 13.690882 9.976368 10.929044 11.396403 13.043408 11.331627 12.482573 12.909531 11.085123 8.309139 8.336425 11.934942 5.984490 5.986312 4.291465 4.291708 2.485960 2.485856 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4124334 0.0997972 0.0885963 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= 1.19D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.17D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03897697589 -1091.03897697578 0.000000000115 -1091.03897698 2 1.086279596435e+03 -6.780608200465e+03 2.482050224031e+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. 14942 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.52D+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= 5.17D+01 1.22D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 4.25D-01 7.85D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.84D-03 3.47D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 4.83D-06 1.88D-04. 124 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 7.60D-09 9.12D-06. 45 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.03D-11 2.69D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.44D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 892 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.535 -9.828 300.166 6.403 22.418 345.317 457.666 -11.253 327.820 7.137 27.949 410.288 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82703.600S Thu Jul 8 14:18:10 2021 5.74052956e-01 -1.77573377e+00 5.84488384e-01 4.48535072e+02 -9.82819425e+00 3.00165908e+02 6.40294644e+00 2.24175715e+01 3.45317378e+02 -13.7506 -0.0008 -0.0004 0.0007 3.2770 5.9871 20.3589 31.6771 40.0618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7064 31.5284 39.8714 52.6193 57.4080 61.7444 65.0911 75.8709 89.5122 142.9730 171.4417 186.0910 227.6568 239.9266 249.8867 276.3040 286.2534 296.5192 304.2612 334.2967 343.0011 348.5401 363.8210 388.5593 396.5728 416.0833 426.3711 435.0601 456.1965 471.2561 510.6674 532.6449 552.9563 561.6392 613.0007 618.4312 631.2292 653.1957 676.7841 692.6629 711.7583 731.2065 736.8041 760.8325 779.1195 812.3941 829.7459 840.8391 852.7827 859.1387 885.7771 901.0851 912.1729 936.9546 947.3154 948.1628 949.1603 964.0686 974.4845 981.1011 994.2077 1009.9422 1010.1626 1018.0691 1023.6002 1036.0058 1038.7528 1048.7466 1055.0619 1063.4633 1089.1267 1100.8841 1105.8089 1143.1455 1146.7092 1182.4820 1196.4593 1203.7941 1207.7621 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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/CONF11/ #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 CONF11 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.2957941609 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 -0.0528316249 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.567734 0.000000 2.691134 2.344656 0.000000 3.198681 3.529541 1.358468 0.000000 4.054222 4.165425 2.185579 2.257619 0.000000 2.479398 3.187243 3.853875 4.568128 5.847786 0.000000 1.425083 2.380097 2.503643 3.402497 4.352521 1.558247 0.000000 2.452681 1.408736 1.464282 2.456119 3.614207 2.603193 1.553857 0.000000 2.940581 4.400889 4.990905 5.732351 6.742557 1.539668 2.498726 3.911912 0.000000 3.821659 2.940871 4.454571 5.322636 6.541924 1.539505 2.549492 3.005781 2.503581 0.000000 2.975231 4.090480 4.270696 4.546778 6.281986 1.540706 2.559810 3.184446 2.510089 2.510096 0.000000 4.812743 1.381224 3.082218 4.012787 4.708761 4.250163 3.662476 2.413862 5.577488 3.685646 4.908451 0.000000 3.313765 2.926974 1.344624 2.212812 1.325619 4.786581 3.279316 2.536435 5.704060 5.351484 5.432701 3.646068 0.000000 5.310747 2.458565 3.193318 3.674092 4.656729 4.969544 4.376074 2.890142 6.428372 4.571493 5.247788 1.394481 3.901622 0.000000 5.901128 2.344160 4.367963 5.379615 5.820040 5.033384 4.633126 3.640298 6.205984 4.117898 5.858243 1.395838 4.717154 2.418408 0.000000 3.926189 4.370335 2.091448 1.321524 1.361480 5.667949 4.334902 3.496998 6.691740 6.456850 5.764020 4.822590 2.104110 4.479176 6.103930 0.000000 7.547311 4.190684 5.511655 6.075270 6.711692 6.790029 6.426184 5.097315 8.163406 5.924241 7.186236 2.812900 5.954776 2.442220 2.433814 6.729181 0.000000 6.701788 3.704308 4.530657 4.881496 5.748324 6.204737 5.735706 4.276683 7.669334 5.606700 6.412789 2.405579 5.117873 1.394723 2.775974 5.569493 1.400237 0.000000 7.172657 3.629815 5.414610 6.255647 6.714389 6.255765 5.931138 4.810996 7.484495 5.248304 6.918770 2.409965 5.755313 2.788872 1.387975 6.931372 1.405202 2.400795 0.000000 9.009176 5.674619 6.912546 7.366840 7.970960 8.200130 7.897686 6.556631 9.577579 7.265439 8.514814 4.297244 7.318843 3.802695 3.795213 7.956462 1.484359 2.513250 2.516820 0.000000 9.959579 6.494532 7.834866 8.397302 8.710044 9.181854 8.818667 7.527738 10.479254 8.181936 9.650119 5.164168 8.054618 4.890865 4.394745 8.869290 2.513361 3.705572 3.038354 1.404047 0.000000 9.630028 6.521608 7.561841 7.809276 8.675788 8.763058 8.575483 7.205548 10.202741 7.867046 8.844271 5.157730 8.120316 4.397774 4.880130 8.458910 2.512824 3.036243 3.708893 1.404164 2.409562 0.000000 11.310696 7.870176 9.151424 9.635291 9.962741 10.495583 10.176960 8.868489 11.805605 9.463384 10.895551 6.526437 9.375687 6.157624 5.769859 10.080470 3.795268 4.882675 4.397873 2.433490 1.393380 2.783227 0.000000 11.021482 7.892526 8.918316 9.126732 9.931923 10.131586 9.967011 8.596572 11.561277 9.193089 10.189025 6.521328 9.431549 5.773472 6.147855 9.720475 3.794943 4.396030 4.885565 2.433659 2.783496 1.393291 2.409449 0.000000 11.800057 8.492389 9.641584 9.968217 10.525412 10.930957 10.701037 9.348941 12.307438 9.923794 11.145174 7.115407 10.004022 6.535851 6.529028 10.472088 4.302539 5.168423 5.170695 2.818181 2.418597 2.418410 1.395185 1.395220 0.000000 2.005948 2.394437 2.915179 4.047150 4.467563 2.169668 1.093344 2.135183 2.652153 2.812717 3.489242 3.771220 3.279035 4.735768 4.508300 4.769474 6.570353 6.056798 5.879460 8.051181 8.827394 8.879204 10.211018 10.255892 10.865228 0.000000 2.969231 2.077344 2.047598 2.490444 4.197688 2.719155 2.198328 1.090640 4.200306 3.041828 2.781675 2.595249 3.329817 2.658891 3.883808 3.742544 4.929648 3.966470 4.868040 6.318810 7.434429 6.771128 8.715239 8.156702 9.039649 3.030549 0.000000 2.608287 4.969264 5.072113 5.659536 6.616045 2.189503 2.739660 4.241354 1.092452 3.471485 2.777710 6.216120 5.727139 6.965083 6.982963 6.518169 8.887475 8.271255 8.284601 10.325627 11.258205 10.927605 12.597356 12.303079 13.083990 2.972142 4.548006 0.000000 3.317300 4.362931 5.194878 6.127446 6.811381 2.185707 2.747612 4.154504 1.094887 2.743492 3.475263 5.586765 5.692577 6.616323 6.039761 6.975723 8.196499 7.840154 7.362292 9.618462 10.397467 10.373553 11.742851 11.722108 12.358090 2.440932 4.661727 1.770523 0.000000 3.938426 5.175026 5.927871 6.604695 7.767574 2.175070 3.465542 4.751192 1.094130 2.744186 2.735022 6.226767 6.725377 7.051013 6.758008 7.639061 8.642892 8.209106 7.960835 9.998996 10.921490 10.550522 12.207016 11.876862 12.652281 3.676156 4.870158 1.769983 1.769901 0.000000 4.188205 2.580216 4.196078 4.976431 6.342486 2.200925 2.883259 2.749785 3.476451 1.092610 2.742882 2.965673 5.195866 3.685558 3.460788 6.162312 4.982484 4.627699 4.455902 6.294588 7.289862 6.822940 8.546274 8.152223 8.934470 3.298735 2.527244 4.345105 3.781059 3.731131 0.000000 4.104594 2.775684 4.605950 5.675763 6.541581 2.190998 2.760248 3.235367 2.794683 1.093304 3.477368 3.581572 5.265053 4.719918 3.745766 6.680781 5.855665 5.724574 4.959595 7.208662 7.967824 7.980757 9.278265 9.289963 9.881103 2.585348 3.574521 3.795684 2.586014 3.156947 1.767535 0.000000 4.627988 4.007653 5.497664 6.279951 7.602068 2.163623 3.492567 4.050590 2.686090 1.094178 2.767051 4.624044 6.430520 5.445477 4.912976 7.455630 6.597608 6.362777 5.919845 7.844559 8.763835 8.356807 9.985515 9.631061 10.384170 3.762036 3.949001 3.707307 3.007888 2.467919 1.763834 1.769971 0.000000 2.700273 4.740808 4.413402 4.486881 6.204384 2.200742 2.844486 3.621015 2.753379 3.482390 1.094358 5.657176 5.518794 5.914937 6.711134 5.604234 8.019365 7.137916 7.805836 9.363831 10.514062 9.674710 11.768285 11.025038 12.006796 3.799164 3.296839 2.571891 3.779339 3.056873 3.783296 4.349729 3.752483 0.000000 3.345285 3.823269 3.917304 4.033040 5.979636 2.203013 2.840368 2.888991 3.484716 2.795868 1.093988 4.393416 5.199545 4.484765 5.439097 5.327212 6.453833 5.580037 6.368948 7.731071 8.935304 7.960999 10.141745 9.295042 10.309065 3.855669 2.151418 3.787856 4.347811 3.755685 2.581492 3.790539 3.178711 1.773540 0.000000 3.977926 4.883677 5.324584 5.601587 7.366793 2.166877 3.504428 4.153589 2.750661 2.713845 1.093748 5.596941 6.487427 5.956845 6.396653 6.838938 7.679761 7.007285 7.384124 8.937410 10.079235 9.194493 11.278755 10.496159 11.474185 4.311701 3.693512 3.136606 3.747161 2.521054 3.013551 3.742150 2.517723 1.758946 1.761762 0.000000 0.965599 3.978913 2.841811 2.948904 4.247264 2.690951 1.975910 2.669719 3.313315 4.088895 2.644276 5.076578 3.695876 5.349913 6.271723 3.800604 7.679538 6.712275 7.460512 9.102428 10.148657 9.591522 11.464227 10.973925 11.845356 2.828379 2.839089 2.911886 3.929879 4.163038 4.324994 4.587028 4.813456 2.149796 2.888619 3.672010 0.000000 3.644995 2.816488 2.133085 3.239110 2.155331 4.889769 3.400242 2.865168 5.663996 5.294311 5.802577 3.612893 1.078270 4.190092 4.425361 3.161731 5.959796 5.352641 5.532754 7.334310 7.924020 8.285032 9.272175 9.581982 10.031184 3.050749 3.833719 5.779545 5.447616 6.698907 5.238781 4.989083 6.378071 5.984608 5.687118 6.804326 4.242459 0.000000 4.864193 2.757733 2.654417 2.790784 4.092860 4.864504 4.171153 2.639748 6.347837 4.783039 4.922826 2.168109 3.534161 1.081722 3.409114 3.656271 3.409713 2.140580 3.870026 4.653263 5.796782 5.052852 7.002625 6.399966 7.267518 4.710001 2.231041 6.737086 6.663035 7.011671 3.954788 5.091188 5.674106 5.433012 4.085312 5.722818 4.754460 4.088650 0.000000 5.903612 2.526939 4.751936 5.914143 6.188744 4.915458 4.583376 3.916014 5.875193 3.912956 5.965193 2.142605 4.981628 3.393095 1.083802 6.615020 3.419821 3.859607 2.157020 4.672201 5.081492 5.810826 6.430427 7.021383 7.293391 4.239032 4.342999 6.707539 5.539316 6.410446 3.510222 3.279525 4.661956 6.827950 5.737711 6.451093 6.406662 4.491433 4.298814 0.000000 4.734581 5.403920 3.132747 2.102015 2.154692 6.548968 5.286175 4.482951 7.555360 7.397892 6.470709 5.764940 3.146038 5.252140 7.056875 1.079435 7.450223 6.220505 7.790872 8.582594 9.517855 8.970464 10.661496 10.174790 10.966900 5.783237 4.584282 7.297888 7.908542 8.474003 7.073673 7.690596 8.360725 6.203371 5.986984 7.524343 4.468102 4.175180 4.342378 7.628157 0.000000 7.268749 4.585595 5.006934 5.078384 6.046662 6.912162 6.435401 4.931404 8.418466 6.426751 6.924322 3.379741 5.624947 2.135050 3.859701 5.697260 2.154950 1.084087 3.389750 2.727421 3.979047 2.801181 4.947569 4.060402 4.987264 6.863302 4.482338 8.953044 8.679446 8.947235 5.416137 6.654741 7.151301 7.574524 5.993297 7.518288 7.161077 6.008399 2.436038 4.943301 6.180429 0.000000 8.031519 4.478764 6.395559 7.298673 7.642738 6.979013 6.740516 5.743816 8.100937 5.838895 7.728008 3.386038 6.653619 3.872799 2.135022 7.946199 2.159773 3.389316 1.084154 2.731546 2.800501 3.984829 4.060029 4.952335 4.989437 6.581325 5.852584 8.963646 7.883962 8.516571 5.128238 5.428978 6.407443 8.657864 7.246190 8.113598 8.378102 6.314028 4.954104 2.471695 8.821478 4.296198 0.000000 9.741917 6.219466 7.654726 8.354179 8.436887 9.035144 8.588814 7.368663 10.249397 8.036359 9.666554 4.979815 7.729005 4.952175 4.053514 8.758010 2.723740 3.974247 2.796166 2.157224 1.084346 3.395859 2.145366 3.867634 3.396385 8.467818 7.432172 11.030726 10.060543 10.741049 7.239111 7.685798 8.667476 10.523183 9.040496 10.138110 10.029740 7.465413 5.915878 4.585024 9.472113 4.448640 2.375172 0.000000 9.133186 6.268094 7.158347 7.280700 8.392721 8.249967 8.134906 6.771237 9.727315 7.438290 8.167230 4.966722 7.863937 4.051098 4.938096 8.021013 2.721908 2.793710 3.976923 2.156858 3.395594 1.084452 3.867484 2.145814 3.396635 8.560467 6.199690 10.412257 10.004352 10.042314 6.359651 7.693650 7.897267 8.966783 7.228872 8.492584 9.001142 8.145029 4.550904 5.921387 8.489057 2.379001 4.455398 4.297695 0.000000 12.071090 8.579464 9.908165 10.455584 10.612835 11.281562 10.925242 9.652028 12.538865 10.221294 11.773613 7.276549 10.025450 7.020100 6.412376 10.833879 4.659910 5.803729 5.066610 3.411566 2.147767 3.868028 1.084840 3.395007 2.154128 10.874322 9.581205 13.344932 12.401297 12.954675 9.354576 9.947031 10.747456 12.652916 11.062178 12.164838 12.282718 9.837264 7.893851 6.959664 11.429673 5.925177 4.569743 2.462689 4.952315 0.000000 11.584918 8.615679 9.524714 9.612115 10.567058 10.669063 10.573905 9.203564 12.122827 9.767149 10.583265 7.268221 10.122472 6.413580 7.008768 10.236598 4.659330 5.065252 5.806536 3.411706 3.868280 2.147691 3.395051 1.084825 2.154250 10.948510 8.660509 12.843707 12.362753 12.390882 8.700719 9.961961 10.148462 11.395491 9.643334 10.840471 11.457392 10.356309 6.925067 7.909628 10.616500 4.572156 5.930705 4.952450 2.463346 4.295353 0.000000 12.877220 9.576805 10.704104 10.997790 11.541203 11.992605 11.781715 10.427195 13.367713 10.968063 12.179782 8.199912 11.055016 7.604188 7.597525 11.477692 5.387048 6.228478 6.230555 3.902690 3.402178 3.401904 2.156265 2.156110 1.084509 11.948665 10.100912 14.151745 13.421032 13.690882 9.976368 10.929044 11.396403 13.043408 11.331627 12.482573 12.909531 11.085123 8.309139 8.336425 11.934942 5.984490 5.986312 4.291465 4.291708 2.485960 2.485856 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4124334 0.0997972 0.0885963 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= 1.19D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.17D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03897697582 -1091.03897698 1 1.086279596301e+03 -6.780608199223e+03 2.482050222922e+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. PT667.800S Thu Jul 8 14:18:56 2021 GINC-CIBELES07 PAULAPLA 08-Jul-2021 0 Wavefunction bitertanol_RR CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.038977 RMSD=2.043e-09 Dipole=0.4665658,-1.4628748,1.2110769 Quadrupole=2.6642583,-4.425919,1.7616607,6.3088321,-8.1236141,10.8092897 PG=C01 [X(C20H23N3O2)] 0 -4.6924855029 0.4347525924 -0.2357447905 0 -1.3045371818 -0.5386279061 -0.7862579443 0 -2.3003331672 1.5817658607 -0.6875969993 0 -2.442709718 2.6846995191 0.0925963318 0 -2.4420417918 3.2493198328 -2.0932777162 0 -3.8123645685 -1.6038295511 0.8674251736 0 -3.6133938151 -0.4957072053 -0.2098900721 0 -2.2512967734 0.2433075851 -0.0957798895 0 -5.0869193815 -2.3850947735 0.4990317939 0 -2.6194223612 -2.5769070726 0.8766359929 0 -3.9804402422 -0.9966709301 2.2734420546 0 0.037867535 -0.4161953518 -0.485025836 0 -2.3110319093 1.9346380149 -1.9850481541 0 0.5911940032 0.619744934 0.2667945992 0 0.8564472093 -1.4204839162 -1.0043480741 0 -2.5228224673 3.6584531953 -0.7972407895 0 2.8080977565 -0.3697250405 0.0008477741 0 1.9654522698 0.6286586195 0.5046756717 0 2.2232065701 -1.3930841379 -0.7641568487 0 4.2686305029 -0.3482156789 0.2648600034 0 5.1870491808 -0.7253111206 -0.7279410823 0 4.7690971586 0.0483804559 1.5154287497 0 6.5578246694 -0.706890886 -0.4786548164 0 6.1399009881 0.0688271838 1.7638986196 0 7.0412138196 -0.3092972771 0.7682597498 0 -3.6245974538 -0.9647276991 -1.1974606646 0 -1.9692785644 0.3937974129 0.9469640207 0 -5.9618454309 -1.7315235225 0.4707497234 0 -4.9858818148 -2.8603476442 -0.482142968 0 -5.2741431046 -3.1716874412 1.2361478647 0 -1.6992520872 -2.1033193565 1.2270612385 0 -2.4286768356 -2.9871120045 -0.1186834498 0 -2.8380231949 -3.4109145115 1.5503355473 0 -4.8619398033 -0.351772441 2.3418776267 0 -3.1061703837 -0.4168469615 2.5837085488 0 -4.1139086717 -1.7993740275 3.004289718 0 -4.7402521647 0.908350391 0.6043775663 0 -2.2124551846 1.2220848504 -2.7883014265 0 -0.0145691299 1.4283728353 0.6531805271 0 0.4059167774 -2.2211085765 -1.5793686166 0 -2.6361559417 4.6910330809 -0.5037869307 0 2.3848275162 1.4507285196 1.073507518 0 2.8408846885 -2.1933999222 -1.1557661405 0 4.8276012459 -1.015153075 -1.7090607174 0 4.0792948573 0.323661032 2.3056372556 0 7.249483866 -0.995361123 -1.2630471262 0 6.5035717362 0.3720394042 2.7399373236 0 8.108156057 -0.2943273658 0.9620885565 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/CONF11/ #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 CONF11 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.2957941609 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 -0.0528316249 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.567734 0.000000 2.691134 2.344656 0.000000 3.198681 3.529541 1.358468 0.000000 4.054222 4.165425 2.185579 2.257619 0.000000 2.479398 3.187243 3.853875 4.568128 5.847786 0.000000 1.425083 2.380097 2.503643 3.402497 4.352521 1.558247 0.000000 2.452681 1.408736 1.464282 2.456119 3.614207 2.603193 1.553857 0.000000 2.940581 4.400889 4.990905 5.732351 6.742557 1.539668 2.498726 3.911912 0.000000 3.821659 2.940871 4.454571 5.322636 6.541924 1.539505 2.549492 3.005781 2.503581 0.000000 2.975231 4.090480 4.270696 4.546778 6.281986 1.540706 2.559810 3.184446 2.510089 2.510096 0.000000 4.812743 1.381224 3.082218 4.012787 4.708761 4.250163 3.662476 2.413862 5.577488 3.685646 4.908451 0.000000 3.313765 2.926974 1.344624 2.212812 1.325619 4.786581 3.279316 2.536435 5.704060 5.351484 5.432701 3.646068 0.000000 5.310747 2.458565 3.193318 3.674092 4.656729 4.969544 4.376074 2.890142 6.428372 4.571493 5.247788 1.394481 3.901622 0.000000 5.901128 2.344160 4.367963 5.379615 5.820040 5.033384 4.633126 3.640298 6.205984 4.117898 5.858243 1.395838 4.717154 2.418408 0.000000 3.926189 4.370335 2.091448 1.321524 1.361480 5.667949 4.334902 3.496998 6.691740 6.456850 5.764020 4.822590 2.104110 4.479176 6.103930 0.000000 7.547311 4.190684 5.511655 6.075270 6.711692 6.790029 6.426184 5.097315 8.163406 5.924241 7.186236 2.812900 5.954776 2.442220 2.433814 6.729181 0.000000 6.701788 3.704308 4.530657 4.881496 5.748324 6.204737 5.735706 4.276683 7.669334 5.606700 6.412789 2.405579 5.117873 1.394723 2.775974 5.569493 1.400237 0.000000 7.172657 3.629815 5.414610 6.255647 6.714389 6.255765 5.931138 4.810996 7.484495 5.248304 6.918770 2.409965 5.755313 2.788872 1.387975 6.931372 1.405202 2.400795 0.000000 9.009176 5.674619 6.912546 7.366840 7.970960 8.200130 7.897686 6.556631 9.577579 7.265439 8.514814 4.297244 7.318843 3.802695 3.795213 7.956462 1.484359 2.513250 2.516820 0.000000 9.959579 6.494532 7.834866 8.397302 8.710044 9.181854 8.818667 7.527738 10.479254 8.181936 9.650119 5.164168 8.054618 4.890865 4.394745 8.869290 2.513361 3.705572 3.038354 1.404047 0.000000 9.630028 6.521608 7.561841 7.809276 8.675788 8.763058 8.575483 7.205548 10.202741 7.867046 8.844271 5.157730 8.120316 4.397774 4.880130 8.458910 2.512824 3.036243 3.708893 1.404164 2.409562 0.000000 11.310696 7.870176 9.151424 9.635291 9.962741 10.495583 10.176960 8.868489 11.805605 9.463384 10.895551 6.526437 9.375687 6.157624 5.769859 10.080470 3.795268 4.882675 4.397873 2.433490 1.393380 2.783227 0.000000 11.021482 7.892526 8.918316 9.126732 9.931923 10.131586 9.967011 8.596572 11.561277 9.193089 10.189025 6.521328 9.431549 5.773472 6.147855 9.720475 3.794943 4.396030 4.885565 2.433659 2.783496 1.393291 2.409449 0.000000 11.800057 8.492389 9.641584 9.968217 10.525412 10.930957 10.701037 9.348941 12.307438 9.923794 11.145174 7.115407 10.004022 6.535851 6.529028 10.472088 4.302539 5.168423 5.170695 2.818181 2.418597 2.418410 1.395185 1.395220 0.000000 2.005948 2.394437 2.915179 4.047150 4.467563 2.169668 1.093344 2.135183 2.652153 2.812717 3.489242 3.771220 3.279035 4.735768 4.508300 4.769474 6.570353 6.056798 5.879460 8.051181 8.827394 8.879204 10.211018 10.255892 10.865228 0.000000 2.969231 2.077344 2.047598 2.490444 4.197688 2.719155 2.198328 1.090640 4.200306 3.041828 2.781675 2.595249 3.329817 2.658891 3.883808 3.742544 4.929648 3.966470 4.868040 6.318810 7.434429 6.771128 8.715239 8.156702 9.039649 3.030549 0.000000 2.608287 4.969264 5.072113 5.659536 6.616045 2.189503 2.739660 4.241354 1.092452 3.471485 2.777710 6.216120 5.727139 6.965083 6.982963 6.518169 8.887475 8.271255 8.284601 10.325627 11.258205 10.927605 12.597356 12.303079 13.083990 2.972142 4.548006 0.000000 3.317300 4.362931 5.194878 6.127446 6.811381 2.185707 2.747612 4.154504 1.094887 2.743492 3.475263 5.586765 5.692577 6.616323 6.039761 6.975723 8.196499 7.840154 7.362292 9.618462 10.397467 10.373553 11.742851 11.722108 12.358090 2.440932 4.661727 1.770523 0.000000 3.938426 5.175026 5.927871 6.604695 7.767574 2.175070 3.465542 4.751192 1.094130 2.744186 2.735022 6.226767 6.725377 7.051013 6.758008 7.639061 8.642892 8.209106 7.960835 9.998996 10.921490 10.550522 12.207016 11.876862 12.652281 3.676156 4.870158 1.769983 1.769901 0.000000 4.188205 2.580216 4.196078 4.976431 6.342486 2.200925 2.883259 2.749785 3.476451 1.092610 2.742882 2.965673 5.195866 3.685558 3.460788 6.162312 4.982484 4.627699 4.455902 6.294588 7.289862 6.822940 8.546274 8.152223 8.934470 3.298735 2.527244 4.345105 3.781059 3.731131 0.000000 4.104594 2.775684 4.605950 5.675763 6.541581 2.190998 2.760248 3.235367 2.794683 1.093304 3.477368 3.581572 5.265053 4.719918 3.745766 6.680781 5.855665 5.724574 4.959595 7.208662 7.967824 7.980757 9.278265 9.289963 9.881103 2.585348 3.574521 3.795684 2.586014 3.156947 1.767535 0.000000 4.627988 4.007653 5.497664 6.279951 7.602068 2.163623 3.492567 4.050590 2.686090 1.094178 2.767051 4.624044 6.430520 5.445477 4.912976 7.455630 6.597608 6.362777 5.919845 7.844559 8.763835 8.356807 9.985515 9.631061 10.384170 3.762036 3.949001 3.707307 3.007888 2.467919 1.763834 1.769971 0.000000 2.700273 4.740808 4.413402 4.486881 6.204384 2.200742 2.844486 3.621015 2.753379 3.482390 1.094358 5.657176 5.518794 5.914937 6.711134 5.604234 8.019365 7.137916 7.805836 9.363831 10.514062 9.674710 11.768285 11.025038 12.006796 3.799164 3.296839 2.571891 3.779339 3.056873 3.783296 4.349729 3.752483 0.000000 3.345285 3.823269 3.917304 4.033040 5.979636 2.203013 2.840368 2.888991 3.484716 2.795868 1.093988 4.393416 5.199545 4.484765 5.439097 5.327212 6.453833 5.580037 6.368948 7.731071 8.935304 7.960999 10.141745 9.295042 10.309065 3.855669 2.151418 3.787856 4.347811 3.755685 2.581492 3.790539 3.178711 1.773540 0.000000 3.977926 4.883677 5.324584 5.601587 7.366793 2.166877 3.504428 4.153589 2.750661 2.713845 1.093748 5.596941 6.487427 5.956845 6.396653 6.838938 7.679761 7.007285 7.384124 8.937410 10.079235 9.194493 11.278755 10.496159 11.474185 4.311701 3.693512 3.136606 3.747161 2.521054 3.013551 3.742150 2.517723 1.758946 1.761762 0.000000 0.965599 3.978913 2.841811 2.948904 4.247264 2.690951 1.975910 2.669719 3.313315 4.088895 2.644276 5.076578 3.695876 5.349913 6.271723 3.800604 7.679538 6.712275 7.460512 9.102428 10.148657 9.591522 11.464227 10.973925 11.845356 2.828379 2.839089 2.911886 3.929879 4.163038 4.324994 4.587028 4.813456 2.149796 2.888619 3.672010 0.000000 3.644995 2.816488 2.133085 3.239110 2.155331 4.889769 3.400242 2.865168 5.663996 5.294311 5.802577 3.612893 1.078270 4.190092 4.425361 3.161731 5.959796 5.352641 5.532754 7.334310 7.924020 8.285032 9.272175 9.581982 10.031184 3.050749 3.833719 5.779545 5.447616 6.698907 5.238781 4.989083 6.378071 5.984608 5.687118 6.804326 4.242459 0.000000 4.864193 2.757733 2.654417 2.790784 4.092860 4.864504 4.171153 2.639748 6.347837 4.783039 4.922826 2.168109 3.534161 1.081722 3.409114 3.656271 3.409713 2.140580 3.870026 4.653263 5.796782 5.052852 7.002625 6.399966 7.267518 4.710001 2.231041 6.737086 6.663035 7.011671 3.954788 5.091188 5.674106 5.433012 4.085312 5.722818 4.754460 4.088650 0.000000 5.903612 2.526939 4.751936 5.914143 6.188744 4.915458 4.583376 3.916014 5.875193 3.912956 5.965193 2.142605 4.981628 3.393095 1.083802 6.615020 3.419821 3.859607 2.157020 4.672201 5.081492 5.810826 6.430427 7.021383 7.293391 4.239032 4.342999 6.707539 5.539316 6.410446 3.510222 3.279525 4.661956 6.827950 5.737711 6.451093 6.406662 4.491433 4.298814 0.000000 4.734581 5.403920 3.132747 2.102015 2.154692 6.548968 5.286175 4.482951 7.555360 7.397892 6.470709 5.764940 3.146038 5.252140 7.056875 1.079435 7.450223 6.220505 7.790872 8.582594 9.517855 8.970464 10.661496 10.174790 10.966900 5.783237 4.584282 7.297888 7.908542 8.474003 7.073673 7.690596 8.360725 6.203371 5.986984 7.524343 4.468102 4.175180 4.342378 7.628157 0.000000 7.268749 4.585595 5.006934 5.078384 6.046662 6.912162 6.435401 4.931404 8.418466 6.426751 6.924322 3.379741 5.624947 2.135050 3.859701 5.697260 2.154950 1.084087 3.389750 2.727421 3.979047 2.801181 4.947569 4.060402 4.987264 6.863302 4.482338 8.953044 8.679446 8.947235 5.416137 6.654741 7.151301 7.574524 5.993297 7.518288 7.161077 6.008399 2.436038 4.943301 6.180429 0.000000 8.031519 4.478764 6.395559 7.298673 7.642738 6.979013 6.740516 5.743816 8.100937 5.838895 7.728008 3.386038 6.653619 3.872799 2.135022 7.946199 2.159773 3.389316 1.084154 2.731546 2.800501 3.984829 4.060029 4.952335 4.989437 6.581325 5.852584 8.963646 7.883962 8.516571 5.128238 5.428978 6.407443 8.657864 7.246190 8.113598 8.378102 6.314028 4.954104 2.471695 8.821478 4.296198 0.000000 9.741917 6.219466 7.654726 8.354179 8.436887 9.035144 8.588814 7.368663 10.249397 8.036359 9.666554 4.979815 7.729005 4.952175 4.053514 8.758010 2.723740 3.974247 2.796166 2.157224 1.084346 3.395859 2.145366 3.867634 3.396385 8.467818 7.432172 11.030726 10.060543 10.741049 7.239111 7.685798 8.667476 10.523183 9.040496 10.138110 10.029740 7.465413 5.915878 4.585024 9.472113 4.448640 2.375172 0.000000 9.133186 6.268094 7.158347 7.280700 8.392721 8.249967 8.134906 6.771237 9.727315 7.438290 8.167230 4.966722 7.863937 4.051098 4.938096 8.021013 2.721908 2.793710 3.976923 2.156858 3.395594 1.084452 3.867484 2.145814 3.396635 8.560467 6.199690 10.412257 10.004352 10.042314 6.359651 7.693650 7.897267 8.966783 7.228872 8.492584 9.001142 8.145029 4.550904 5.921387 8.489057 2.379001 4.455398 4.297695 0.000000 12.071090 8.579464 9.908165 10.455584 10.612835 11.281562 10.925242 9.652028 12.538865 10.221294 11.773613 7.276549 10.025450 7.020100 6.412376 10.833879 4.659910 5.803729 5.066610 3.411566 2.147767 3.868028 1.084840 3.395007 2.154128 10.874322 9.581205 13.344932 12.401297 12.954675 9.354576 9.947031 10.747456 12.652916 11.062178 12.164838 12.282718 9.837264 7.893851 6.959664 11.429673 5.925177 4.569743 2.462689 4.952315 0.000000 11.584918 8.615679 9.524714 9.612115 10.567058 10.669063 10.573905 9.203564 12.122827 9.767149 10.583265 7.268221 10.122472 6.413580 7.008768 10.236598 4.659330 5.065252 5.806536 3.411706 3.868280 2.147691 3.395051 1.084825 2.154250 10.948510 8.660509 12.843707 12.362753 12.390882 8.700719 9.961961 10.148462 11.395491 9.643334 10.840471 11.457392 10.356309 6.925067 7.909628 10.616500 4.572156 5.930705 4.952450 2.463346 4.295353 0.000000 12.877220 9.576805 10.704104 10.997790 11.541203 11.992605 11.781715 10.427195 13.367713 10.968063 12.179782 8.199912 11.055016 7.604188 7.597525 11.477692 5.387048 6.228478 6.230555 3.902690 3.402178 3.401904 2.156265 2.156110 1.084509 11.948665 10.100912 14.151745 13.421032 13.690882 9.976368 10.929044 11.396403 13.043408 11.331627 12.482573 12.909531 11.085123 8.309139 8.336425 11.934942 5.984490 5.986312 4.291465 4.291708 2.485960 2.485856 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4124334 0.0997972 0.0885963 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= 1.19D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 7.17D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03897697582 -1091.03897698 1 1.086279596301e+03 -6.780608199223e+03 2.482050222922e+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 4.6035 269.32 0.7619 0.000 90 91 0.69889 -1090.86980015 2 Singlet-A 4.7171 262.84 0.0174 0.000 88 91 -0.24498 89 91 -0.10278 90 92 0.63880 3 Singlet-A 4.8547 255.39 0.0066 0.000 88 91 -0.12675 89 91 0.33367 90 93 0.58923 4 Singlet-A 5.1533 240.59 0.0006 0.000 90 93 0.11444 90 94 0.68335 5 Singlet-A 5.4721 226.58 0.0571 0.000 87 93 0.21486 89 91 0.53294 90 92 0.10286 90 93 -0.31231 90 95 -0.16406 6 Singlet-A 5.5853 221.98 0.0064 0.000 88 91 0.26369 89 91 0.12399 90 92 0.11404 90 95 0.54284 90 96 -0.26851 7 Singlet-A 5.6598 219.06 0.0906 0.000 87 92 0.21776 88 91 0.52414 90 92 0.19423 90 93 0.14121 90 95 -0.26070 90 97 -0.12010 8 Singlet-A 5.7059 217.29 0.0117 0.000 87 91 0.50351 90 96 0.21603 90 97 0.39963 9 Singlet-A 5.7994 213.79 0.0119 0.000 89 92 0.68265 10 Singlet-A 5.8780 210.93 0.0040 0.000 87 91 -0.26549 88 92 0.19857 89 93 0.21891 90 95 0.21767 90 96 0.49003 90 98 0.10452 90 99 -0.11297 PT37190.700S Thu Jul 8 14:57:48 2021 GINC-CIBELES07 PAULAPLA 08-Jul-2021 0 Electronic spectrum bitertanol_RR CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.038977 RMSD=2.204e-09 PG=C01 [X(C20H23N3O2)] 0 -4.6924855029 0.4347525924 -0.2357447905 0 -1.3045371818 -0.5386279061 -0.7862579443 0 -2.3003331672 1.5817658607 -0.6875969993 0 -2.442709718 2.6846995191 0.0925963318 0 -2.4420417918 3.2493198328 -2.0932777162 0 -3.8123645685 -1.6038295511 0.8674251736 0 -3.6133938151 -0.4957072053 -0.2098900721 0 -2.2512967734 0.2433075851 -0.0957798895 0 -5.0869193815 -2.3850947735 0.4990317939 0 -2.6194223612 -2.5769070726 0.8766359929 0 -3.9804402422 -0.9966709301 2.2734420546 0 0.037867535 -0.4161953518 -0.485025836 0 -2.3110319093 1.9346380149 -1.9850481541 0 0.5911940032 0.619744934 0.2667945992 0 0.8564472093 -1.4204839162 -1.0043480741 0 -2.5228224673 3.6584531953 -0.7972407895 0 2.8080977565 -0.3697250405 0.0008477741 0 1.9654522698 0.6286586195 0.5046756717 0 2.2232065701 -1.3930841379 -0.7641568487 0 4.2686305029 -0.3482156789 0.2648600034 0 5.1870491808 -0.7253111206 -0.7279410823 0 4.7690971586 0.0483804559 1.5154287497 0 6.5578246694 -0.706890886 -0.4786548164 0 6.1399009881 0.0688271838 1.7638986196 0 7.0412138196 -0.3092972771 0.7682597498 0 -3.6245974538 -0.9647276991 -1.1974606646 0 -1.9692785644 0.3937974129 0.9469640207 0 -5.9618454309 -1.7315235225 0.4707497234 0 -4.9858818148 -2.8603476442 -0.482142968 0 -5.2741431046 -3.1716874412 1.2361478647 0 -1.6992520872 -2.1033193565 1.2270612385 0 -2.4286768356 -2.9871120045 -0.1186834498 0 -2.8380231949 -3.4109145115 1.5503355473 0 -4.8619398033 -0.351772441 2.3418776267 0 -3.1061703837 -0.4168469615 2.5837085488 0 -4.1139086717 -1.7993740275 3.004289718 0 -4.7402521647 0.908350391 0.6043775663 0 -2.2124551846 1.2220848504 -2.7883014265 0 -0.0145691299 1.4283728353 0.6531805271 0 0.4059167774 -2.2211085765 -1.5793686166 0 -2.6361559417 4.6910330809 -0.5037869307 0 2.3848275162 1.4507285196 1.073507518 0 2.8408846885 -2.1933999222 -1.1557661405 0 4.8276012459 -1.015153075 -1.7090607174 0 4.0792948573 0.323661032 2.3056372556 0 7.249483866 -0.995361123 -1.2630471262 0 6.5035717362 0.3720394042 2.7399373236 0 8.108156057 -0.2943273658 0.9620885565 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/CONF11/ #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 CONF11 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 90 90 2121.2957941609 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 -0.0528316249 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.567734 0.000000 2.691134 2.344656 0.000000 3.198681 3.529541 1.358468 0.000000 4.054222 4.165425 2.185579 2.257619 0.000000 2.479398 3.187243 3.853875 4.568128 5.847786 0.000000 1.425083 2.380097 2.503643 3.402497 4.352521 1.558247 0.000000 2.452681 1.408736 1.464282 2.456119 3.614207 2.603193 1.553857 0.000000 2.940581 4.400889 4.990905 5.732351 6.742557 1.539668 2.498726 3.911912 0.000000 3.821659 2.940871 4.454571 5.322636 6.541924 1.539505 2.549492 3.005781 2.503581 0.000000 2.975231 4.090480 4.270696 4.546778 6.281986 1.540706 2.559810 3.184446 2.510089 2.510096 0.000000 4.812743 1.381224 3.082218 4.012787 4.708761 4.250163 3.662476 2.413862 5.577488 3.685646 4.908451 0.000000 3.313765 2.926974 1.344624 2.212812 1.325619 4.786581 3.279316 2.536435 5.704060 5.351484 5.432701 3.646068 0.000000 5.310747 2.458565 3.193318 3.674092 4.656729 4.969544 4.376074 2.890142 6.428372 4.571493 5.247788 1.394481 3.901622 0.000000 5.901128 2.344160 4.367963 5.379615 5.820040 5.033384 4.633126 3.640298 6.205984 4.117898 5.858243 1.395838 4.717154 2.418408 0.000000 3.926189 4.370335 2.091448 1.321524 1.361480 5.667949 4.334902 3.496998 6.691740 6.456850 5.764020 4.822590 2.104110 4.479176 6.103930 0.000000 7.547311 4.190684 5.511655 6.075270 6.711692 6.790029 6.426184 5.097315 8.163406 5.924241 7.186236 2.812900 5.954776 2.442220 2.433814 6.729181 0.000000 6.701788 3.704308 4.530657 4.881496 5.748324 6.204737 5.735706 4.276683 7.669334 5.606700 6.412789 2.405579 5.117873 1.394723 2.775974 5.569493 1.400237 0.000000 7.172657 3.629815 5.414610 6.255647 6.714389 6.255765 5.931138 4.810996 7.484495 5.248304 6.918770 2.409965 5.755313 2.788872 1.387975 6.931372 1.405202 2.400795 0.000000 9.009176 5.674619 6.912546 7.366840 7.970960 8.200130 7.897686 6.556631 9.577579 7.265439 8.514814 4.297244 7.318843 3.802695 3.795213 7.956462 1.484359 2.513250 2.516820 0.000000 9.959579 6.494532 7.834866 8.397302 8.710044 9.181854 8.818667 7.527738 10.479254 8.181936 9.650119 5.164168 8.054618 4.890865 4.394745 8.869290 2.513361 3.705572 3.038354 1.404047 0.000000 9.630028 6.521608 7.561841 7.809276 8.675788 8.763058 8.575483 7.205548 10.202741 7.867046 8.844271 5.157730 8.120316 4.397774 4.880130 8.458910 2.512824 3.036243 3.708893 1.404164 2.409562 0.000000 11.310696 7.870176 9.151424 9.635291 9.962741 10.495583 10.176960 8.868489 11.805605 9.463384 10.895551 6.526437 9.375687 6.157624 5.769859 10.080470 3.795268 4.882675 4.397873 2.433490 1.393380 2.783227 0.000000 11.021482 7.892526 8.918316 9.126732 9.931923 10.131586 9.967011 8.596572 11.561277 9.193089 10.189025 6.521328 9.431549 5.773472 6.147855 9.720475 3.794943 4.396030 4.885565 2.433659 2.783496 1.393291 2.409449 0.000000 11.800057 8.492389 9.641584 9.968217 10.525412 10.930957 10.701037 9.348941 12.307438 9.923794 11.145174 7.115407 10.004022 6.535851 6.529028 10.472088 4.302539 5.168423 5.170695 2.818181 2.418597 2.418410 1.395185 1.395220 0.000000 2.005948 2.394437 2.915179 4.047150 4.467563 2.169668 1.093344 2.135183 2.652153 2.812717 3.489242 3.771220 3.279035 4.735768 4.508300 4.769474 6.570353 6.056798 5.879460 8.051181 8.827394 8.879204 10.211018 10.255892 10.865228 0.000000 2.969231 2.077344 2.047598 2.490444 4.197688 2.719155 2.198328 1.090640 4.200306 3.041828 2.781675 2.595249 3.329817 2.658891 3.883808 3.742544 4.929648 3.966470 4.868040 6.318810 7.434429 6.771128 8.715239 8.156702 9.039649 3.030549 0.000000 2.608287 4.969264 5.072113 5.659536 6.616045 2.189503 2.739660 4.241354 1.092452 3.471485 2.777710 6.216120 5.727139 6.965083 6.982963 6.518169 8.887475 8.271255 8.284601 10.325627 11.258205 10.927605 12.597356 12.303079 13.083990 2.972142 4.548006 0.000000 3.317300 4.362931 5.194878 6.127446 6.811381 2.185707 2.747612 4.154504 1.094887 2.743492 3.475263 5.586765 5.692577 6.616323 6.039761 6.975723 8.196499 7.840154 7.362292 9.618462 10.397467 10.373553 11.742851 11.722108 12.358090 2.440932 4.661727 1.770523 0.000000 3.938426 5.175026 5.927871 6.604695 7.767574 2.175070 3.465542 4.751192 1.094130 2.744186 2.735022 6.226767 6.725377 7.051013 6.758008 7.639061 8.642892 8.209106 7.960835 9.998996 10.921490 10.550522 12.207016 11.876862 12.652281 3.676156 4.870158 1.769983 1.769901 0.000000 4.188205 2.580216 4.196078 4.976431 6.342486 2.200925 2.883259 2.749785 3.476451 1.092610 2.742882 2.965673 5.195866 3.685558 3.460788 6.162312 4.982484 4.627699 4.455902 6.294588 7.289862 6.822940 8.546274 8.152223 8.934470 3.298735 2.527244 4.345105 3.781059 3.731131 0.000000 4.104594 2.775684 4.605950 5.675763 6.541581 2.190998 2.760248 3.235367 2.794683 1.093304 3.477368 3.581572 5.265053 4.719918 3.745766 6.680781 5.855665 5.724574 4.959595 7.208662 7.967824 7.980757 9.278265 9.289963 9.881103 2.585348 3.574521 3.795684 2.586014 3.156947 1.767535 0.000000 4.627988 4.007653 5.497664 6.279951 7.602068 2.163623 3.492567 4.050590 2.686090 1.094178 2.767051 4.624044 6.430520 5.445477 4.912976 7.455630 6.597608 6.362777 5.919845 7.844559 8.763835 8.356807 9.985515 9.631061 10.384170 3.762036 3.949001 3.707307 3.007888 2.467919 1.763834 1.769971 0.000000 2.700273 4.740808 4.413402 4.486881 6.204384 2.200742 2.844486 3.621015 2.753379 3.482390 1.094358 5.657176 5.518794 5.914937 6.711134 5.604234 8.019365 7.137916 7.805836 9.363831 10.514062 9.674710 11.768285 11.025038 12.006796 3.799164 3.296839 2.571891 3.779339 3.056873 3.783296 4.349729 3.752483 0.000000 3.345285 3.823269 3.917304 4.033040 5.979636 2.203013 2.840368 2.888991 3.484716 2.795868 1.093988 4.393416 5.199545 4.484765 5.439097 5.327212 6.453833 5.580037 6.368948 7.731071 8.935304 7.960999 10.141745 9.295042 10.309065 3.855669 2.151418 3.787856 4.347811 3.755685 2.581492 3.790539 3.178711 1.773540 0.000000 3.977926 4.883677 5.324584 5.601587 7.366793 2.166877 3.504428 4.153589 2.750661 2.713845 1.093748 5.596941 6.487427 5.956845 6.396653 6.838938 7.679761 7.007285 7.384124 8.937410 10.079235 9.194493 11.278755 10.496159 11.474185 4.311701 3.693512 3.136606 3.747161 2.521054 3.013551 3.742150 2.517723 1.758946 1.761762 0.000000 0.965599 3.978913 2.841811 2.948904 4.247264 2.690951 1.975910 2.669719 3.313315 4.088895 2.644276 5.076578 3.695876 5.349913 6.271723 3.800604 7.679538 6.712275 7.460512 9.102428 10.148657 9.591522 11.464227 10.973925 11.845356 2.828379 2.839089 2.911886 3.929879 4.163038 4.324994 4.587028 4.813456 2.149796 2.888619 3.672010 0.000000 3.644995 2.816488 2.133085 3.239110 2.155331 4.889769 3.400242 2.865168 5.663996 5.294311 5.802577 3.612893 1.078270 4.190092 4.425361 3.161731 5.959796 5.352641 5.532754 7.334310 7.924020 8.285032 9.272175 9.581982 10.031184 3.050749 3.833719 5.779545 5.447616 6.698907 5.238781 4.989083 6.378071 5.984608 5.687118 6.804326 4.242459 0.000000 4.864193 2.757733 2.654417 2.790784 4.092860 4.864504 4.171153 2.639748 6.347837 4.783039 4.922826 2.168109 3.534161 1.081722 3.409114 3.656271 3.409713 2.140580 3.870026 4.653263 5.796782 5.052852 7.002625 6.399966 7.267518 4.710001 2.231041 6.737086 6.663035 7.011671 3.954788 5.091188 5.674106 5.433012 4.085312 5.722818 4.754460 4.088650 0.000000 5.903612 2.526939 4.751936 5.914143 6.188744 4.915458 4.583376 3.916014 5.875193 3.912956 5.965193 2.142605 4.981628 3.393095 1.083802 6.615020 3.419821 3.859607 2.157020 4.672201 5.081492 5.810826 6.430427 7.021383 7.293391 4.239032 4.342999 6.707539 5.539316 6.410446 3.510222 3.279525 4.661956 6.827950 5.737711 6.451093 6.406662 4.491433 4.298814 0.000000 4.734581 5.403920 3.132747 2.102015 2.154692 6.548968 5.286175 4.482951 7.555360 7.397892 6.470709 5.764940 3.146038 5.252140 7.056875 1.079435 7.450223 6.220505 7.790872 8.582594 9.517855 8.970464 10.661496 10.174790 10.966900 5.783237 4.584282 7.297888 7.908542 8.474003 7.073673 7.690596 8.360725 6.203371 5.986984 7.524343 4.468102 4.175180 4.342378 7.628157 0.000000 7.268749 4.585595 5.006934 5.078384 6.046662 6.912162 6.435401 4.931404 8.418466 6.426751 6.924322 3.379741 5.624947 2.135050 3.859701 5.697260 2.154950 1.084087 3.389750 2.727421 3.979047 2.801181 4.947569 4.060402 4.987264 6.863302 4.482338 8.953044 8.679446 8.947235 5.416137 6.654741 7.151301 7.574524 5.993297 7.518288 7.161077 6.008399 2.436038 4.943301 6.180429 0.000000 8.031519 4.478764 6.395559 7.298673 7.642738 6.979013 6.740516 5.743816 8.100937 5.838895 7.728008 3.386038 6.653619 3.872799 2.135022 7.946199 2.159773 3.389316 1.084154 2.731546 2.800501 3.984829 4.060029 4.952335 4.989437 6.581325 5.852584 8.963646 7.883962 8.516571 5.128238 5.428978 6.407443 8.657864 7.246190 8.113598 8.378102 6.314028 4.954104 2.471695 8.821478 4.296198 0.000000 9.741917 6.219466 7.654726 8.354179 8.436887 9.035144 8.588814 7.368663 10.249397 8.036359 9.666554 4.979815 7.729005 4.952175 4.053514 8.758010 2.723740 3.974247 2.796166 2.157224 1.084346 3.395859 2.145366 3.867634 3.396385 8.467818 7.432172 11.030726 10.060543 10.741049 7.239111 7.685798 8.667476 10.523183 9.040496 10.138110 10.029740 7.465413 5.915878 4.585024 9.472113 4.448640 2.375172 0.000000 9.133186 6.268094 7.158347 7.280700 8.392721 8.249967 8.134906 6.771237 9.727315 7.438290 8.167230 4.966722 7.863937 4.051098 4.938096 8.021013 2.721908 2.793710 3.976923 2.156858 3.395594 1.084452 3.867484 2.145814 3.396635 8.560467 6.199690 10.412257 10.004352 10.042314 6.359651 7.693650 7.897267 8.966783 7.228872 8.492584 9.001142 8.145029 4.550904 5.921387 8.489057 2.379001 4.455398 4.297695 0.000000 12.071090 8.579464 9.908165 10.455584 10.612835 11.281562 10.925242 9.652028 12.538865 10.221294 11.773613 7.276549 10.025450 7.020100 6.412376 10.833879 4.659910 5.803729 5.066610 3.411566 2.147767 3.868028 1.084840 3.395007 2.154128 10.874322 9.581205 13.344932 12.401297 12.954675 9.354576 9.947031 10.747456 12.652916 11.062178 12.164838 12.282718 9.837264 7.893851 6.959664 11.429673 5.925177 4.569743 2.462689 4.952315 0.000000 11.584918 8.615679 9.524714 9.612115 10.567058 10.669063 10.573905 9.203564 12.122827 9.767149 10.583265 7.268221 10.122472 6.413580 7.008768 10.236598 4.659330 5.065252 5.806536 3.411706 3.868280 2.147691 3.395051 1.084825 2.154250 10.948510 8.660509 12.843707 12.362753 12.390882 8.700719 9.961961 10.148462 11.395491 9.643334 10.840471 11.457392 10.356309 6.925067 7.909628 10.616500 4.572156 5.930705 4.952450 2.463346 4.295353 0.000000 12.877220 9.576805 10.704104 10.997790 11.541203 11.992605 11.781715 10.427195 13.367713 10.968063 12.179782 8.199912 11.055016 7.604188 7.597525 11.477692 5.387048 6.228478 6.230555 3.902690 3.402178 3.401904 2.156265 2.156110 1.084509 11.948665 10.100912 14.151745 13.421032 13.690882 9.976368 10.929044 11.396403 13.043408 11.331627 12.482573 12.909531 11.085123 8.309139 8.336425 11.934942 5.984490 5.986312 4.291465 4.291708 2.485960 2.485856 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4124334 0.0997972 0.0885963 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= 1.15D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.83D-07 NBFU= 1177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1291 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04554579121 -1091.11217682448 -0.066631033271 -1091.11222380900 -0.000046984515 -1091.11245489873 -0.000231089730 -1091.11247894362 -0.000024044890 -1091.11248400475 -0.000005061129 -1091.11248425046 -0.000000245712 -1091.11248428725 -0.000000036790 -1091.11248428896 -0.000000001712 -1091.11248428938 -0.000000000414 -1091.11248428942 -0.000000000048 -1091.11248429 11 1.085934590951e+03 -6.780675303085e+03 2.482388824821e+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. PT25605.100S Thu Jul 8 15:24:33 2021 GINC-CIBELES07 PAULAPLA 08-Jul-2021 0 Single Point bitertanol_RR CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1124843 RMSD=7.160e-09 Dipole=0.4134362,-1.4530631,1.1564936 Quadrupole=2.5723244,-4.3936479,1.8213235,6.2558231,-7.8253757,10.5675697 PG=C01 [X(C20H23N3O2)] 0 -4.6924855029 0.4347525924 -0.2357447905 0 -1.3045371818 -0.5386279061 -0.7862579443 0 -2.3003331672 1.5817658607 -0.6875969993 0 -2.442709718 2.6846995191 0.0925963318 0 -2.4420417918 3.2493198328 -2.0932777162 0 -3.8123645685 -1.6038295511 0.8674251736 0 -3.6133938151 -0.4957072053 -0.2098900721 0 -2.2512967734 0.2433075851 -0.0957798895 0 -5.0869193815 -2.3850947735 0.4990317939 0 -2.6194223612 -2.5769070726 0.8766359929 0 -3.9804402422 -0.9966709301 2.2734420546 0 0.037867535 -0.4161953518 -0.485025836 0 -2.3110319093 1.9346380149 -1.9850481541 0 0.5911940032 0.619744934 0.2667945992 0 0.8564472093 -1.4204839162 -1.0043480741 0 -2.5228224673 3.6584531953 -0.7972407895 0 2.8080977565 -0.3697250405 0.0008477741 0 1.9654522698 0.6286586195 0.5046756717 0 2.2232065701 -1.3930841379 -0.7641568487 0 4.2686305029 -0.3482156789 0.2648600034 0 5.1870491808 -0.7253111206 -0.7279410823 0 4.7690971586 0.0483804559 1.5154287497 0 6.5578246694 -0.706890886 -0.4786548164 0 6.1399009881 0.0688271838 1.7638986196 0 7.0412138196 -0.3092972771 0.7682597498 0 -3.6245974538 -0.9647276991 -1.1974606646 0 -1.9692785644 0.3937974129 0.9469640207 0 -5.9618454309 -1.7315235225 0.4707497234 0 -4.9858818148 -2.8603476442 -0.482142968 0 -5.2741431046 -3.1716874412 1.2361478647 0 -1.6992520872 -2.1033193565 1.2270612385 0 -2.4286768356 -2.9871120045 -0.1186834498 0 -2.8380231949 -3.4109145115 1.5503355473 0 -4.8619398033 -0.351772441 2.3418776267 0 -3.1061703837 -0.4168469615 2.5837085488 0 -4.1139086717 -1.7993740275 3.004289718 0 -4.7402521647 0.908350391 0.6043775663 0 -2.2124551846 1.2220848504 -2.7883014265 0 -0.0145691299 1.4283728353 0.6531805271 0 0.4059167774 -2.2211085765 -1.5793686166 0 -2.6361559417 4.6910330809 -0.5037869307 0 2.3848275162 1.4507285196 1.073507518 0 2.8408846885 -2.1933999222 -1.1557661405 0 4.8276012459 -1.015153075 -1.7090607174 0 4.0792948573 0.323661032 2.3056372556 0 7.249483866 -0.995361123 -1.2630471262 0 6.5035717362 0.3720394042 2.7399373236 0 8.108156057 -0.2943273658 0.9620885565