Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization bitertanol_RR CONF15 gas EM64L-G16RevC.01 7-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 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-2508726/Gau-32750.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508726/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF15/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF15 gas 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 1.4008 0.9676 1.3832 1.3653 1.3372 1.4665 1.3405 1.3133 1.3115 1.3434 1.5479 1.5299 1.5358 1.5321 1.5462 1.1036 1.0964 1.0914 1.0916 1.0907 1.0916 1.0922 1.0876 1.0863 1.0924 1.0913 1.3885 1.39 1.0776 1.3872 1.0815 1.3812 1.0823 1.0785 1.3906 1.3954 1.4747 1.0824 1.0826 1.3944 1.3945 1.3855 1.0829 1.3855 1.0829 1.387 1.0821 1.387 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.9862 119.5622 120.3969 109.5114 129.9742 102.9333 103.0782 111.7165 107.6594 111.3353 108.8474 110.1304 106.9748 107.7594 107.0835 111.3726 115.6254 107.4955 107.5609 107.6251 112.4215 111.9624 109.4523 107.2678 107.9715 109.998 112.643 111.5442 106.5914 107.2972 108.5083 109.4251 111.5522 112.5558 107.3766 107.9042 107.8285 113.494 111.2471 109.5387 107.9092 107.284 107.0963 124.5564 115.6753 119.7622 109.9465 124.0458 126.0031 119.3894 122.0682 118.5234 120.01 119.4908 120.495 114.527 121.7988 123.6738 117.6061 121.1234 121.2683 121.8619 118.475 119.6282 121.3698 118.9433 119.6668 120.7524 120.8833 118.3633 120.8458 119.6108 119.5217 120.841 119.6249 119.5168 120.2215 119.69 120.0852 120.2248 119.6847 120.0882 119.5031 120.251 120.2459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 173.2347 48.2387 -69.0985 82.4105 -156.9865 -35.2316 -13.3589 167.5461 -176.7072 -0.2689 -171.7053 65.8397 -51.0615 12.677 -109.778 133.3208 0.5722 179.8302 176.5626 -4.1794 -0.1157 -179.922 -0.5962 -179.8362 0.4493 -179.7486 -73.2135 46.5053 166.6417 46.2403 165.9591 -73.9044 163.1947 -77.0865 43.05 172.1075 -69.1382 53.1702 53.3576 172.1119 -65.5796 -63.6227 55.1315 177.44 173.1789 54.5088 -66.8571 -65.5569 175.773 54.4072 53.4175 -65.2526 173.3815 68.135 -53.7878 -171.9958 -56.3545 -178.2773 63.5147 -174.4946 63.5826 -54.6254 171.4543 -69.0009 47.4555 51.3666 170.9115 -72.6321 -68.7342 50.8106 167.267 -179.2953 -0.904 -0.2349 178.1564 179.2201 -1.5259 0.0787 179.3328 0.2959 178.1352 -178.1525 -0.3133 0.0255 178.3936 -179.221 -0.8528 -0.1904 -178.0054 179.2776 1.4627 0.0282 -178.3284 -179.4391 2.2044 -138.2813 41.3512 41.1671 -139.2003 179.6267 1.333 -0.0149 -178.3086 -179.4434 2.0767 0.1977 -178.2822 -0.1591 -179.4986 178.1362 -1.2034 -0.2076 -179.6639 178.274 -1.1823 0.1507 -179.8301 179.4877 -0.4932 0.0308 -179.9883 179.4849 -0.5342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2139.9156201325 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= 1.54D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 8.66D-07 NBFU= 684 Berny optimization. local minimum Step number 16 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00316 0.00348 0.00363 0.00403 0.00574 0.00780 0.01105 0.01571 0.01736 0.01833 0.01842 0.02134 0.02177 0.02195 0.02218 0.02226 0.02227 0.02238 0.02241 0.02248 0.02253 0.02261 0.02264 0.02266 0.02271 0.02272 0.02277 0.02291 0.02616 0.02633 0.04056 0.04917 0.05113 0.05263 0.05341 0.05418 0.05423 0.05498 0.05609 0.05667 0.05719 0.05778 0.05973 0.06823 0.07104 0.08188 0.08472 0.14923 0.15164 0.15371 0.15866 0.15987 0.15988 0.15994 0.15995 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16011 0.16020 0.16032 0.16073 0.16120 0.16254 0.16648 0.18204 0.19448 0.20728 0.22000 0.22001 0.22049 0.22987 0.23186 0.23620 0.23897 0.24760 0.24959 0.25005 0.25025 0.26950 0.28603 0.29230 0.29735 0.30163 0.32289 0.33163 0.33576 0.34334 0.34552 0.34569 0.34619 0.34648 0.34680 0.34716 0.34799 0.35041 0.35361 0.35601 0.35644 0.35658 0.35690 0.35712 0.35725 0.35744 0.35762 0.35845 0.35905 0.36230 0.36294 0.38699 0.40515 0.42979 0.43076 0.43215 0.43491 0.46053 0.46884 0.47130 0.47324 0.47628 0.47857 0.47906 0.48389 0.49529 0.50052 0.50870 0.53312 0.53749 0.54284 0.59455 0.62636 0.66654 -6.89557905e-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 2.68847 1.83424 2.64193 2.61585 2.56821 2.79590 2.55168 2.50566 2.50166 2.56399 2.94108 2.90846 2.91652 2.91226 2.92643 2.07927 2.06458 2.06621 2.06741 2.06494 2.06703 2.06831 2.05846 2.05574 2.06868 2.06699 2.63361 2.63525 2.03554 2.63431 2.04443 2.62238 2.04678 2.03937 2.64418 2.65305 2.80275 2.04804 2.04807 2.65064 2.65061 2.63126 2.04896 2.63127 2.04895 2.63473 2.04908 2.63470 2.04908 2.04845 1.91195 2.08409 2.10800 1.91106 2.26190 1.79103 1.79944 1.93313 1.87694 1.93958 1.90846 1.92225 1.88201 1.88334 1.86567 1.92872 2.01416 1.89130 1.88054 1.87993 1.95048 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0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00005 0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 2.68853 1.83426 2.64195 2.61586 2.56823 2.79590 2.55167 2.50564 2.50167 2.56400 2.94106 2.90845 2.91652 2.91227 2.92642 2.07927 2.06459 2.06621 2.06741 2.06494 2.06704 2.06831 2.05846 2.05574 2.06868 2.06699 2.63360 2.63525 2.03554 2.63433 2.04443 2.62238 2.04678 2.03938 2.64417 2.65306 2.80276 2.04804 2.04807 2.65063 2.65061 2.63126 2.04897 2.63127 2.04895 2.63474 2.04908 2.63470 2.04908 2.04845 1.91188 2.08408 2.10798 1.91103 2.26195 1.79105 1.79944 1.93316 1.87697 1.93957 1.90844 1.92224 1.88198 1.88336 1.86564 1.92868 2.01416 1.89129 1.88057 1.87990 1.95052 1.95581 1.91848 1.86928 1.88816 1.92045 1.95079 1.93336 1.87238 1.88502 1.89966 1.91048 1.93722 1.94807 1.88404 1.89839 1.88407 1.96112 1.93797 1.90844 1.88747 1.88876 1.87758 2.17189 2.01283 2.09836 1.92137 2.14480 2.21690 2.08055 2.11865 2.08360 2.09110 2.07612 2.11585 2.00181 2.12286 2.15850 2.05442 2.11463 2.11413 2.12479 2.07186 2.08601 2.11705 2.07909 2.08664 2.10971 2.10919 2.06429 2.10960 2.08558 2.08769 2.10969 2.08511 2.08810 2.09871 2.08895 2.09548 2.09863 2.08896 2.09555 2.08545 2.09886 2.09888 2.96680 0.79036 -1.25138 1.47497 -2.69928 -0.57663 -0.26877 2.88791 -3.08052 -0.00398 -2.99361 1.16066 -0.88676 0.22760 -1.90132 2.33445 0.00986 3.13623 3.07891 -0.07791 -0.00312 -3.14088 -0.01093 -3.13651 0.00887 -3.13664 -1.27262 0.81202 2.92176 0.81186 2.89651 -1.27695 2.86790 -1.33064 0.77910 3.01149 -1.19330 0.92840 0.94603 3.02443 -1.13705 -1.11901 0.95939 3.08109 3.06869 0.99077 -1.11187 -1.11431 3.09095 0.98831 0.97568 -1.10224 3.07831 1.15174 -0.96477 -3.03389 -0.99721 -3.11371 1.10035 -3.07845 1.08823 -0.98089 3.01240 -1.18444 0.85118 0.91802 3.00437 -1.24321 -1.19752 0.88883 2.92444 -3.14066 -0.02920 -0.01486 3.09661 3.13744 -0.02025 0.01025 3.13575 0.00854 3.11510 -3.10354 0.00302 0.00096 3.11188 -3.12416 -0.01324 0.00236 -3.10391 3.14074 0.03446 -0.00716 -3.11795 3.13765 0.02686 -2.42376 0.71774 0.71450 -2.42718 -3.14128 0.02708 0.00040 -3.11442 -3.13997 0.02767 0.00154 -3.11401 -0.00162 -3.13244 3.11317 -0.01765 -0.00227 -3.13327 3.11323 -0.01777 0.00090 -3.14061 3.13167 -0.00983 0.00103 -3.14065 3.13199 -0.00969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001746 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.287496e-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 1.4227 0.9706 1.398 1.3843 1.359 1.4795 1.3503 1.3259 1.3238 1.3568 1.5564 1.5391 1.5434 1.5411 1.5486 1.1003 1.0925 1.0934 1.094 1.0927 1.0938 1.0945 1.0893 1.0878 1.0947 1.0938 1.3936 1.3945 1.0772 1.394 1.0819 1.3877 1.0831 1.0792 1.3992 1.4039 1.4832 1.0838 1.0838 1.4027 1.4026 1.3924 1.0843 1.3924 1.0843 1.3942 1.0843 1.3942 1.0843 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 109.5466 119.4094 120.7794 109.4955 129.5973 102.6184 103.1004 110.76 107.5405 111.1296 109.3469 110.1368 107.8311 107.9074 106.8948 110.5072 115.4026 108.3633 107.7469 107.7122 111.7541 112.0615 109.9179 107.1001 108.1864 110.0336 111.7703 110.7728 107.2799 108.0047 108.8428 109.4615 110.9931 111.6152 107.948 108.7711 107.9507 112.3629 111.0379 109.345 108.1443 108.2185 107.5776 124.4411 115.3263 120.2269 110.0857 122.8862 127.0216 119.2066 121.3883 119.3829 119.8115 118.9522 121.2298 114.6961 121.6304 123.6732 117.7096 121.1592 121.1309 121.7419 118.7087 119.5192 121.2982 119.123 119.5557 120.8774 120.8478 118.2748 120.8715 119.4947 119.6161 120.8764 119.4677 119.6391 120.2471 119.6878 120.0623 120.2427 119.6886 120.0659 119.4875 120.2558 120.2567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 169.9688 45.2678 -71.7147 84.4925 -154.6776 -33.0557 -15.3814 165.4813 -176.497 -0.2285 -171.4982 66.527 -50.7823 13.0685 -108.9063 133.7844 0.5662 179.6935 176.4049 -4.4678 -0.1788 -179.9587 -0.6272 -179.7093 0.509 -179.7161 -72.9112 46.5315 167.4074 46.5201 165.9628 -73.1613 164.3237 -76.2336 44.6423 172.5438 -68.373 53.1907 54.2046 173.2877 -65.1485 -64.1165 54.9666 176.5304 175.8293 56.7738 -63.6986 -63.8416 177.1029 56.6305 55.9085 -63.147 176.3805 65.993 -55.2738 -173.8259 -57.1307 -178.3976 63.0503 -176.3798 62.3534 -56.1987 172.6067 -67.8556 48.7748 52.6081 172.1459 -71.2238 -68.6016 50.9361 167.5664 -179.949 -1.6763 -0.8514 177.4212 179.7642 -1.158 0.5876 179.6654 0.489 178.4812 -177.8187 0.1734 0.0549 178.2972 -179.0014 -0.7591 0.1359 -177.8404 179.9516 1.9753 -0.4105 -178.6453 179.7737 1.5389 -138.8744 41.1208 40.935 -139.0698 -179.9817 1.5525 0.023 -178.4428 -179.9072 1.5855 0.0882 -178.4192 -0.0928 -179.4752 178.3712 -1.0113 -0.1302 -179.5229 178.3747 -1.0181 0.0513 -179.9435 179.4314 -0.5634 0.0591 -179.9461 179.4496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0530954800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.604272 0.000000 2.891613 2.300497 0.000000 2.806987 3.555410 1.337224 0.000000 4.688425 4.055595 2.171760 2.234766 0.000000 2.383482 2.979841 3.870746 4.520741 5.875204 0.000000 1.400848 2.436260 2.460000 3.024002 4.407519 1.547854 0.000000 2.371840 1.383195 1.466514 2.433798 3.605856 2.618518 1.546183 0.000000 3.026937 3.301321 4.413866 5.010914 6.569468 1.529852 2.547288 2.996494 0.000000 2.679447 4.454656 4.943448 5.312539 6.804618 1.535786 2.489329 3.903718 2.493413 0.000000 3.724935 2.993021 4.473005 5.407673 6.275213 1.532060 2.543347 3.284152 2.510169 2.465709 0.000000 4.694704 1.365260 3.029745 4.217081 4.502742 4.105071 3.685327 2.374981 4.009069 5.627614 4.067260 0.000000 4.103589 2.773840 1.340532 2.186922 1.311487 4.849934 3.503580 2.544338 5.516511 5.945282 5.119909 3.289960 0.000000 5.037022 2.437740 3.154935 4.051032 4.422664 4.965847 4.349354 2.849014 4.647229 6.432778 5.238090 1.388548 3.461642 0.000000 5.847574 2.332505 4.302143 5.550936 5.575656 4.793267 4.692310 3.603159 4.662506 6.314154 4.341652 1.390024 4.343809 2.403425 0.000000 3.988250 4.344082 2.073393 1.313272 1.343403 5.643421 4.109265 3.478957 6.248557 6.412174 6.356770 4.892162 2.078960 4.662239 6.142320 0.000000 7.298774 4.165095 5.441367 6.430013 6.380872 6.703427 6.431267 5.047868 6.216179 8.230769 6.568992 2.802837 5.426941 2.427893 2.421055 6.884063 0.000000 6.387504 3.678268 4.477459 5.299966 5.448863 6.201902 5.710131 4.229670 5.716199 7.690050 6.361868 2.396444 4.602534 1.387207 2.759324 5.777616 1.390592 0.000000 7.037039 3.609564 5.339516 6.507205 6.409930 6.064394 5.971304 4.764928 5.728719 7.589978 5.651680 2.400056 5.290235 2.770114 1.381177 7.014480 1.395441 2.383152 0.000000 8.719343 5.639411 6.828303 7.746020 7.594843 8.128413 7.892937 6.498141 7.543134 9.648794 7.969313 4.277503 6.744795 3.778920 3.774390 8.121369 1.474705 2.495688 2.501651 0.000000 9.750082 6.444262 7.706584 8.702397 8.259842 9.035268 8.813277 7.447344 8.574797 10.566675 8.682456 5.129920 7.427922 4.844414 4.372760 8.956502 2.494405 3.664739 3.030918 1.394407 0.000000 9.221291 6.486750 7.504322 8.264547 8.337290 8.775355 8.556178 7.155602 7.999753 10.253732 8.797029 5.137054 7.569987 4.382088 4.847596 8.696008 2.496061 3.028878 3.675835 1.394453 2.395062 0.000000 11.063000 7.813649 9.016422 9.958269 9.489294 10.366609 10.163380 8.782651 9.831999 11.893544 10.024409 6.486088 8.726108 6.105915 5.740244 10.175924 3.769527 4.837466 4.380510 2.417692 1.385528 2.767512 0.000000 10.599494 7.848724 8.843202 9.576674 9.555224 10.141338 9.941144 8.536273 9.335336 11.616890 10.124660 6.491686 8.846233 5.745241 6.110339 9.945761 3.770585 4.374514 4.849945 2.417673 2.767438 1.385526 2.396281 0.000000 11.452797 8.437627 9.529327 10.357016 10.083954 10.872290 10.677057 9.270799 10.178576 12.379738 10.685743 7.075975 9.369478 6.490584 6.491536 10.630403 4.273289 5.129672 5.140265 2.798607 2.403731 2.403780 1.386973 1.386984 0.000000 2.075393 2.749282 2.604962 3.223582 4.148116 2.154300 1.103644 2.153704 3.467066 2.810153 2.624554 4.099056 3.303932 4.898141 4.988794 4.038361 6.899830 6.258597 6.326366 8.373714 9.169611 9.162895 10.543809 10.537842 11.170894 0.000000 2.502740 2.061461 2.075394 2.646221 4.179172 2.947669 2.153792 1.096379 2.783219 4.181800 3.867365 2.560602 3.265981 2.611162 3.851052 3.825370 4.880322 3.915213 4.824286 6.262513 7.360482 6.721535 8.636730 8.098603 8.966779 3.041804 0.000000 3.928339 4.202020 5.483556 6.087646 7.626961 2.161841 3.488685 4.055720 1.091381 2.672325 2.777912 4.834285 6.548121 5.535135 5.266916 7.324146 6.842883 6.490861 6.266145 8.097927 9.093768 8.525052 10.311077 9.814148 10.642306 4.292961 3.857720 0.000000 3.597111 2.757852 4.236311 5.006438 6.368030 2.194992 2.900993 2.785675 1.091629 3.465920 2.750387 3.159863 5.233071 3.793150 3.723893 6.188079 5.168680 4.751320 4.698024 6.472665 7.505251 6.942809 8.750708 8.274049 9.096833 3.800441 2.488439 1.750186 0.000000 2.719685 3.827101 4.441163 4.762917 6.591327 2.180718 2.759272 3.169074 1.090690 2.794713 3.471902 4.467583 5.681309 4.815351 5.319979 6.062257 6.580229 5.888576 6.304721 7.871695 9.008238 8.178880 10.230764 9.508936 10.460802 3.806160 2.665347 1.757432 1.771206 0.000000 3.733370 5.094755 5.898297 6.352284 7.795689 2.159917 3.443755 4.746711 2.765698 1.091573 2.629272 6.181738 6.864991 7.067185 6.685179 7.462523 8.653301 8.244188 7.920318 10.028407 10.912944 10.629312 12.215805 11.963927 12.704533 3.743104 4.976323 2.495693 3.729011 3.215769 0.000000 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6.560420 5.017467 4.498586 7.108054 7.193220 7.377977 6.001711 3.141832 5.666302 7.280687 1.079190 7.917051 6.737282 8.128676 9.117530 9.998938 9.601503 11.188767 10.833988 11.576552 4.948809 4.733832 8.182626 7.079491 6.779641 8.270299 7.078328 6.993101 7.330769 7.283027 8.424979 3.703199 4.169337 4.796853 7.744672 0.000000 6.937922 4.587387 5.033726 5.649538 5.866673 6.965628 6.417157 4.921775 6.357603 8.417583 7.239096 3.380445 5.200082 2.137593 3.859357 6.074122 2.151002 1.083777 3.385951 2.720518 3.951741 2.818846 4.922372 4.068327 4.975482 7.024691 4.451751 7.122109 5.405255 6.395561 8.988513 8.990478 8.556787 6.427266 7.866846 7.934505 6.729735 5.135231 2.445441 4.942266 6.801983 0.000000 7.962667 4.483693 6.393085 7.617182 7.460474 6.701529 6.800650 5.730046 6.360734 8.194259 6.046316 3.384457 6.309557 3.869588 2.136412 8.125553 2.155627 3.385592 1.083792 2.725144 2.818882 3.959095 4.069801 4.929533 4.980203 7.111228 5.823427 6.728449 5.336050 7.056879 8.401999 8.658868 8.821099 4.968728 6.588373 6.409994 8.159206 5.581420 4.950997 2.476847 9.140309 4.288979 0.000000 9.697696 6.212513 7.623662 8.726316 8.155893 8.813033 8.634558 7.342628 8.481854 10.343566 8.267855 4.968532 7.261585 4.927078 4.061875 8.956359 2.717819 3.948391 2.814474 2.154213 1.084265 3.392950 2.146297 3.865954 3.395390 8.895206 7.388980 8.962743 7.427446 9.036506 10.663390 10.761079 10.897246 7.188414 8.715679 8.743141 9.700669 6.525822 5.883575 4.604742 9.862758 4.406820 2.422522 0.000000 8.658460 6.264119 7.199834 7.859513 8.253375 8.265531 8.102871 6.754078 7.332572 9.696645 8.421308 4.960893 7.479031 4.064134 4.919153 8.427040 2.716733 2.814278 3.952905 2.153907 3.392762 1.084257 3.865852 2.146540 3.395491 8.823538 6.161222 7.816071 6.303968 7.424358 10.047741 10.427102 9.857101 7.561049 9.217140 8.866508 8.627235 7.304169 4.582489 5.895987 9.157986 2.427713 4.415163 4.292485 0.000000 11.950214 8.575938 9.889788 10.893767 10.333343 11.095444 10.962699 9.629493 10.595616 12.623307 10.595954 7.268944 9.546661 7.002876 6.417802 11.089617 4.656349 5.786254 5.076297 3.409246 2.147113 3.866127 1.084328 3.393406 2.152750 11.295059 9.539744 11.001173 9.510510 11.083115 12.892456 13.112522 13.128982 9.520716 11.108323 10.990778 11.931313 8.872342 7.872231 6.973342 11.919106 5.892210 4.591305 2.465325 4.950171 0.000000 11.123065 8.614077 9.559829 10.203092 10.396819 10.672445 10.550252 9.187176 9.709306 12.106312 10.724871 7.264077 9.703319 6.420652 6.996584 10.653424 4.656003 5.074867 5.791050 3.409285 3.866224 2.147124 3.393432 1.084325 2.152771 11.238872 8.622763 10.101784 8.670925 9.820482 12.398628 12.845756 12.285631 9.813730 11.512970 11.101306 11.072558 9.451165 6.946155 7.892969 11.327480 4.591889 5.900563 4.950271 2.465718 4.292757 0.000000 12.570376 9.572259 10.710604 11.529543 11.305147 11.899891 11.786088 10.405159 11.126022 13.400523 11.661481 8.191914 10.587826 7.596438 7.591799 11.826986 5.381588 6.221498 6.224912 3.898437 3.399304 3.399263 2.154521 2.154516 1.083992 12.310189 10.058089 11.500571 10.038769 11.427222 13.663284 14.035770 13.744293 10.644556 12.332397 12.025056 12.528056 10.115874 8.305739 8.332237 12.563449 5.972010 5.976714 4.290380 4.290581 2.483624 2.483681 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042307 0.1016199 0.0893463 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.4957426369 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 -0.0532879819 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2117.7522692287 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 -0.0524202794 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.1956162080 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 -0.0529245042 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.2858331914 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 -0.0530591337 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.5236797378 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 -0.0531233927 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.5569306105 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 -0.0531020206 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.5613140386 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 -0.0531091776 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.6248605711 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 -0.0531124858 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.6267713810 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 -0.0531154595 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.5957180229 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 -0.0531164420 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.6075366266 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 -0.0531179390 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.6136910988 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 -0.0531189985 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.6139667026 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 -0.0531200072 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.6178500028 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 -0.0531218568 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.6193889555 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 -0.0531230634 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= 1.64D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.33D-07 NBFU= 684 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 705 705 705 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.33517483919 -1090.58129658271 -0.246121743514 -1090.93178362761 -0.350487044901 -1090.63719797203 0.294585655578 -1090.97987427076 -0.342676298727 -1091.00585339171 -0.025979120958 -1091.00606838085 -0.000214989136 -1091.00607533504 -0.000006954192 -1091.00607666973 -0.000001334690 -1091.00607693395 -0.000000264221 -1091.00607694191 -0.000000007954 -1091.00607694333 -0.000000001424 -1091.00607694355 -0.000000000218 -1091.00607694360 -0.000000000051 -1091.00607694361 -0.000000000008 -1091.00607694 15 1.086987720946e+03 -6.818020262276e+03 2.500163939734e+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. 8.39325725e-01 -5.87178337e-01 -1.05050630e-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 -0.007905626 0.003507479 0.008454892 -0.006791653 -0.007439708 -0.007990502 0.003120893 -0.009914242 -0.000661868 -0.008982504 0.000773121 0.016953508 0.002589204 0.011956501 -0.009639824 -0.000491533 -0.002094621 -0.000464650 0.003899571 -0.004322753 -0.008804836 -0.002566080 -0.001068489 0.007577017 0.003145799 -0.001744531 0.004030205 -0.005173414 -0.001587821 0.001301008 0.002288656 -0.002560342 -0.004514123 0.006828272 -0.000424716 0.000899253 0.008378242 -0.007612984 -0.012619861 -0.002139485 0.004098025 0.003852863 -0.001701116 -0.003531891 -0.003767675 -0.005811524 0.016201237 0.003693538 0.002429343 -0.000003526 0.000334610 0.001374480 0.003863665 0.003959529 0.001915562 -0.004043136 -0.003516344 -0.002759776 0.000014074 -0.000301617 -0.000985516 -0.000473749 -0.005685215 -0.002206459 0.000405644 0.005332978 0.002963618 -0.000521836 -0.004342566 0.001947806 0.000452487 0.004876034 0.005680265 -0.000087590 0.000618198 0.000234302 0.000899522 0.001311622 -0.001051391 -0.000060124 -0.001418229 -0.000690280 -0.001647962 -0.000105365 0.001514164 0.001359043 -0.001364662 -0.000849797 0.001712935 0.000619340 0.000215068 -0.001773568 -0.000012366 -0.000443306 0.001224882 -0.001231177 0.000504514 0.001953646 0.000981093 0.001952693 0.002044547 0.000537825 -0.000869260 0.000881508 -0.001138426 -0.000562935 -0.001717356 0.000640294 0.001048422 0.002441896 0.000353881 -0.000208941 -0.001652666 0.001337095 -0.001198584 -0.000104093 -0.000672228 -0.001570951 0.000113780 -0.000114236 -0.000342065 0.000503372 0.000354227 0.000675331 0.000536038 0.000678557 0.000708316 -0.000513474 -0.000503761 -0.000590269 -0.000149592 -0.000844006 -0.000819684 0.000185557 0.000665855 0.001005391 -0.000094791 -0.001317346 0.000705731 0.000054930 0.001498774 0.001586508 -0.000038326 0.000168687 0.016953508 0.004017374 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.00924630722 -1091.00924856846 -0.000002261240 -1091.00924855439 0.000000014063 -1091.00924860750 -0.000000053102 -1091.00924860842 -0.000000000927 -1091.00924860900 -0.000000000579 -1091.00924860895 0.000000000051 -1091.00924860897 -0.000000000021 -1091.00924860892 0.000000000051 -1091.00924861 9 1.086344098114e+03 -6.792960515121e+03 2.488040902506e+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) PT90116.800S Wed Jul 7 12:56:58 2021 9.51468395e-01 -5.82055256e-01 -1.16326301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0092486 4.01E-9 6.517E-6 2.1850299,-4.4331287,2.2480987,0.4369339,2.4442133,6.5081356 C01 [X(C20H23N3O2)] 0.9141493 -0.6464115 -0.0639957 -0.000013368 0.000009161 0.000016276 0.000014219 0.000002405 -0.000004142 0.000012983 -0.000023177 -0.000015315 -0.000002096 0.000011544 -0.000000736 0.000004308 0.000008358 -0.000011090 0.000004657 0.000013189 0.000006308 0.000020740 -0.000019485 -0.000012770 -0.000017276 0.000018269 0.000000344 -0.000005442 0.000001394 -0.000013662 0.000010698 -0.000000405 -0.000005578 -0.000003143 -0.000001326 0.000005440 -0.000012113 0.000001255 0.000002887 -0.000001305 -0.000014519 0.000012355 -0.000014919 -0.000002603 -0.000008195 0.000003102 -0.000000508 -0.000000506 -0.000008892 -0.000003412 0.000016150 -0.000003263 0.000005830 0.000005299 0.000013078 -0.000000938 -0.000000504 -0.000002710 -0.000004660 -0.000003722 0.000004602 -0.000000321 -0.000000590 -0.000004916 0.000001582 -0.000000329 -0.000003987 -0.000000324 0.000000146 0.000003848 0.000000129 -0.000001889 0.000002375 0.000000063 0.000002615 0.000001362 0.000000027 -0.000000111 -0.000004231 -0.000000257 0.000000611 -0.000001077 -0.000001535 0.000004572 -0.000000172 -0.000002478 0.000002424 0.000000918 -0.000000894 0.000003029 0.000000669 -0.000000677 0.000003703 -0.000002361 -0.000002628 0.000001283 -0.000003378 0.000000362 0.000001972 -0.000003435 -0.000000224 0.000001914 0.000001058 -0.000001759 -0.000002028 -0.000000249 -0.000000081 -0.000002345 0.000001178 -0.000001897 -0.000001494 0.000002044 0.000002516 -0.000001842 0.000001113 0.000006493 -0.000003605 0.000004240 0.000000747 0.000003691 0.000001572 -0.000001218 -0.000000132 0.000000050 0.000001586 -0.000001434 -0.000000596 0.000000514 0.000001062 0.000000285 -0.000000444 -0.000000085 -0.000000272 -0.000000552 -0.000000796 -0.000000337 0.000000223 0.000000701 -0.000000066 -0.000000017 -0.000000327 -0.000000146 0.000000407 0.000000385 0.000000652 0.000000285 0.000000060 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-CIBELES21 PAULAPLA Optimization bitertanol_RR CONF15 gas 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 CONF15 gas 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/gas/CONF15/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 1.4227 0.9706 1.398 1.3843 1.359 1.4795 1.3503 1.3259 1.3238 1.3568 1.5564 1.5391 1.5434 1.5411 1.5486 1.1003 1.0925 1.0934 1.094 1.0927 1.0938 1.0945 1.0893 1.0878 1.0947 1.0938 1.3936 1.3945 1.0772 1.394 1.0819 1.3877 1.0831 1.0792 1.3992 1.4039 1.4832 1.0838 1.0838 1.4027 1.4026 1.3924 1.0843 1.3924 1.0843 1.3942 1.0843 1.3942 1.0843 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 109.5466 119.4094 120.7794 109.4955 129.5973 102.6184 103.1004 110.76 107.5405 111.1296 109.3469 110.1368 107.8311 107.9074 106.8948 110.5072 115.4026 108.3633 107.7469 107.7122 111.7541 112.0615 109.9179 107.1001 108.1864 110.0336 111.7703 110.7728 107.2799 108.0047 108.8428 109.4615 110.9931 111.6152 107.948 108.7711 107.9507 112.3629 111.0379 109.345 108.1443 108.2185 107.5776 124.4411 115.3263 120.2269 110.0857 122.8862 127.0216 119.2066 121.3883 119.3829 119.8115 118.9522 121.2298 114.6961 121.6304 123.6732 117.7096 121.1592 121.1309 121.7419 118.7087 119.5192 121.2982 119.123 119.5557 120.8774 120.8478 118.2748 120.8715 119.4947 119.6161 120.8764 119.4677 119.6391 120.2471 119.6878 120.0623 120.2427 119.6886 120.0659 119.4875 120.2558 120.2567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 169.9688 45.2678 -71.7147 84.4925 -154.6776 -33.0557 -15.3814 165.4813 -176.497 -0.2285 -171.4982 66.527 -50.7823 13.0685 -108.9063 133.7844 0.5662 179.6935 176.4049 -4.4678 -0.1788 -179.9587 -0.6272 -179.7093 0.509 -179.7161 -72.9112 46.5315 167.4074 46.5201 165.9628 -73.1613 164.3237 -76.2336 44.6423 172.5438 -68.373 53.1907 54.2046 173.2877 -65.1485 -64.1165 54.9666 176.5304 175.8293 56.7738 -63.6986 -63.8416 177.1029 56.6305 55.9085 -63.147 176.3805 65.993 -55.2738 -173.8259 -57.1307 -178.3976 63.0503 -176.3798 62.3534 -56.1987 172.6067 -67.8556 48.7748 52.6081 172.1459 -71.2238 -68.6016 50.9361 167.5664 -179.949 -1.6763 -0.8514 177.4212 179.7642 -1.158 0.5876 179.6654 0.489 178.4812 -177.8187 0.1734 0.0549 178.2972 -179.0014 -0.7591 0.1359 -177.8404 179.9516 1.9753 -0.4105 -178.6453 179.7737 1.5389 -138.8744 41.1208 40.935 -139.0698 -179.9817 1.5525 0.023 -178.4428 -179.9072 1.5855 0.0882 -178.4192 -0.0928 -179.4752 178.3712 -1.0113 -0.1302 -179.5229 178.3747 -1.0181 0.0513 -179.9435 179.4314 -0.5634 0.0591 -179.9461 179.4496 -0.5556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00156 0.00320 0.00371 0.00419 0.00452 0.00610 0.00749 0.00796 0.01391 0.01508 0.01622 0.01713 0.01732 0.01781 0.01807 0.02129 0.02203 0.02299 0.02347 0.02354 0.02438 0.02482 0.02607 0.02615 0.02695 0.02798 0.02816 0.02866 0.03060 0.03692 0.04122 0.04491 0.04548 0.04584 0.04663 0.04736 0.04755 0.04860 0.05066 0.05320 0.05733 0.05983 0.06011 0.06764 0.07237 0.07462 0.07998 0.10804 0.11017 0.11140 0.11590 0.11606 0.11800 0.11886 0.11906 0.11936 0.12106 0.12266 0.12567 0.12647 0.12893 0.12907 0.13530 0.14270 0.14731 0.14751 0.15770 0.16705 0.17472 0.17648 0.18040 0.18427 0.18667 0.19025 0.19366 0.19432 0.19494 0.19550 0.19627 0.20253 0.21326 0.21553 0.22747 0.23736 0.25173 0.26292 0.26953 0.27388 0.27444 0.28447 0.29391 0.30936 0.31170 0.31343 0.32766 0.32870 0.32998 0.33126 0.33301 0.33317 0.33362 0.33539 0.34124 0.34404 0.34701 0.35138 0.35302 0.35498 0.35544 0.35614 0.35721 0.35750 0.35789 0.36071 0.36126 0.36831 0.37197 0.37719 0.38273 0.39326 0.39963 0.41016 0.41154 0.41506 0.42209 0.42933 0.45600 0.45983 0.46221 0.46636 0.48002 0.49165 0.49610 0.50301 0.51266 0.53266 0.59754 Angle between quadratic step and forces= 77.92 degrees. 1 2 0.00041975 0.00000010 0.00000006 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 2.68847 1.83424 2.64193 2.61585 2.56821 2.79590 2.55168 2.50566 2.50166 2.56399 2.94108 2.90846 2.91652 2.91226 2.92643 2.07927 2.06458 2.06621 2.06741 2.06494 2.06703 2.06831 2.05846 2.05574 2.06868 2.06699 2.63361 2.63525 2.03554 2.63431 2.04443 2.62238 2.04678 2.03937 2.64418 2.65305 2.80275 2.04804 2.04807 2.65064 2.65061 2.63126 2.04896 2.63127 2.04895 2.63473 2.04908 2.63470 2.04908 2.04845 1.91195 2.08409 2.10800 1.91106 2.26190 1.79103 1.79944 1.93313 1.87694 1.93958 1.90846 1.92225 1.88201 1.88334 1.86567 1.92872 2.01416 1.89130 1.88054 1.87993 1.95048 1.95584 1.91843 1.86925 1.88821 1.92045 1.95076 1.93335 1.87239 1.88504 1.89967 1.91046 1.93719 1.94805 1.88405 1.89841 1.88409 1.96110 1.93798 1.90843 1.88747 1.88877 1.87758 2.17191 2.01282 2.09836 1.92136 2.14477 2.21694 2.08055 2.11863 2.08362 2.09110 2.07611 2.11586 2.00182 2.12285 2.15850 2.05442 2.11463 2.11413 2.12480 2.07186 2.08600 2.11705 2.07909 2.08664 2.10971 2.10919 2.06428 2.10961 2.08558 2.08770 2.10969 2.08511 2.08810 2.09871 2.08895 2.09548 2.09863 2.08896 2.09555 2.08545 2.09886 2.09888 2.96652 0.79007 -1.25166 1.47467 -2.69963 -0.57693 -0.26846 2.88819 -3.08045 -0.00399 -2.99321 1.16112 -0.88632 0.22809 -1.90077 2.33498 0.00988 3.13624 3.07885 -0.07798 -0.00312 -3.14087 -0.01095 -3.13652 0.00888 -3.13664 -1.27254 0.81213 2.92181 0.81193 2.89660 -1.27691 2.86799 -1.33053 0.77915 3.01146 -1.19333 0.92835 0.94605 3.02444 -1.13706 -1.11904 0.95935 3.08104 3.06880 0.99089 -1.11175 -1.11425 3.09103 0.98839 0.97579 -1.10212 3.07842 1.15180 -0.96471 -3.03383 -0.99712 -3.11362 1.10044 -3.07841 1.08827 -0.98085 3.01256 -1.18430 0.85128 0.91818 3.00451 -1.24309 -1.19732 0.88900 2.92459 -3.14070 -0.02926 -0.01486 3.09658 3.13748 -0.02021 0.01025 3.13575 0.00854 3.11508 -3.10352 0.00303 0.00096 3.11187 -3.12416 -0.01325 0.00237 -3.10390 3.14075 0.03448 -0.00716 -3.11795 3.13764 0.02686 -2.42382 0.71769 0.71445 -2.42723 -3.14127 0.02710 0.00040 -3.11441 -3.13997 0.02767 0.00154 -3.11400 -0.00162 -3.13243 3.11316 -0.01765 -0.00227 -3.13327 3.11323 -0.01777 0.00090 -3.14061 3.13167 -0.00983 0.00103 -3.14065 3.13199 -0.00970 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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0.00005 0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00004 0.00001 -0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00007 -0.00009 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 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 0.00022 0.00023 0.00020 0.00033 0.00042 0.00032 -0.00030 -0.00026 -0.00015 0.00003 -0.00049 -0.00055 -0.00052 -0.00070 -0.00076 -0.00074 -0.00004 -0.00002 0.00016 0.00017 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00010 -0.00013 -0.00005 -0.00009 -0.00013 -0.00004 -0.00012 -0.00015 -0.00007 -0.00001 0.00001 0.00003 -0.00004 -0.00002 -0.00000 0.00002 0.00003 0.00005 -0.00012 -0.00015 -0.00013 -0.00006 -0.00009 -0.00007 -0.00010 -0.00013 -0.00011 -0.00010 -0.00010 -0.00010 -0.00017 -0.00016 -0.00017 -0.00011 -0.00010 -0.00011 -0.00013 -0.00011 -0.00006 -0.00012 -0.00010 -0.00005 -0.00017 -0.00015 -0.00010 0.00006 0.00010 0.00001 0.00005 -0.00006 -0.00006 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00004 -0.00005 0.00002 0.00001 0.00003 0.00003 0.00010 0.00008 0.00008 0.00007 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00009 0.00002 0.00005 -0.00004 0.00004 -0.00005 -0.00002 -0.00003 0.00002 0.00003 -0.00004 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00000 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12.332397 12.025056 12.528056 10.115874 8.305739 8.332237 12.563449 5.972010 5.976714 4.290380 4.290581 2.483624 2.483681 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042307 0.1016199 0.0893463 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= 1.64D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.33D-07 NBFU= 684 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 705 705 705 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00924860891 -1091.00924860901 -0.000000000101 -1091.00924861 2 1.086344097533e+03 -6.792960511117e+03 2.488040899083e+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 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= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.77% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.35D-14 1.00D-09 XBig12= 3.54D+02 1.21D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.35D-14 1.00D-09 XBig12= 6.70D+01 1.37D+00. 144 vectors produced by pass 2 Test12= 5.35D-14 1.00D-09 XBig12= 5.93D-01 7.22D-02. 144 vectors produced by pass 3 Test12= 5.35D-14 1.00D-09 XBig12= 1.96D-03 4.35D-03. 144 vectors produced by pass 4 Test12= 5.35D-14 1.00D-09 XBig12= 4.84D-06 2.58D-04. 129 vectors produced by pass 5 Test12= 5.35D-14 1.00D-09 XBig12= 7.94D-09 1.37D-05. 41 vectors produced by pass 6 Test12= 5.35D-14 1.00D-09 XBig12= 9.48D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 5.35D-14 1.00D-09 XBig12= 1.20D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 893 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.336 -4.103 226.624 -1.614 10.524 223.986 463.861 -9.790 334.354 -8.397 27.946 398.251 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78975.200S Wed Jul 7 14:19:16 2021 9.51468351e-01 -5.82055056e-01 -1.16325981e-01 3.60335928e+02 -4.10294686e+00 2.26624211e+02 -1.61442929e+00 1.05236799e+01 2.23986389e+02 -4.3404 -1.2489 -0.0004 -0.0002 0.0006 1.4108 16.3088 27.7059 35.7735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 7-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 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/gas/CONF15/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bitertanol_RR CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.6193889555 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 -0.0531230634 0.000000 3.632675 0.000000 2.905523 2.324248 0.000000 2.833105 3.602007 1.359037 0.000000 4.716422 4.089223 2.191705 2.258832 0.000000 2.409953 2.987026 3.896905 4.569122 5.922917 0.000000 1.422676 2.440805 2.479569 3.071269 4.445136 1.556353 0.000000 2.388036 1.398049 1.479526 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5.797775 6.437161 7.009810 7.289569 4.826609 4.326075 5.072001 3.792713 5.456382 6.260233 6.320741 6.729819 2.632580 4.141950 4.230967 6.283315 4.037597 4.292910 0.000000 4.642931 5.447797 3.135480 2.103243 2.151580 6.560420 5.017467 4.498586 7.108054 7.193220 7.377977 6.001711 3.141832 5.666302 7.280687 1.079190 7.917051 6.737282 8.128676 9.117530 9.998938 9.601503 11.188767 10.833988 11.576552 4.948809 4.733832 8.182626 7.079491 6.779641 8.270299 7.078328 6.993101 7.330769 7.283027 8.424979 3.703199 4.169337 4.796853 7.744672 0.000000 6.937922 4.587387 5.033726 5.649538 5.866673 6.965628 6.417157 4.921775 6.357603 8.417583 7.239096 3.380445 5.200082 2.137593 3.859357 6.074122 2.151002 1.083777 3.385951 2.720518 3.951741 2.818846 4.922372 4.068327 4.975482 7.024691 4.451751 7.122109 5.405255 6.395561 8.988513 8.990478 8.556787 6.427266 7.866846 7.934505 6.729735 5.135231 2.445441 4.942266 6.801983 0.000000 7.962667 4.483693 6.393085 7.617182 7.460474 6.701529 6.800650 5.730046 6.360734 8.194259 6.046316 3.384457 6.309557 3.869588 2.136412 8.125553 2.155627 3.385592 1.083792 2.725144 2.818882 3.959095 4.069801 4.929533 4.980203 7.111228 5.823427 6.728449 5.336050 7.056879 8.401999 8.658868 8.821099 4.968728 6.588373 6.409994 8.159206 5.581420 4.950997 2.476847 9.140309 4.288979 0.000000 9.697696 6.212513 7.623662 8.726316 8.155893 8.813033 8.634558 7.342628 8.481854 10.343566 8.267855 4.968532 7.261585 4.927078 4.061875 8.956359 2.717819 3.948391 2.814474 2.154213 1.084265 3.392950 2.146297 3.865954 3.395390 8.895206 7.388980 8.962743 7.427446 9.036506 10.663390 10.761079 10.897246 7.188414 8.715679 8.743141 9.700669 6.525822 5.883575 4.604742 9.862758 4.406820 2.422522 0.000000 8.658460 6.264119 7.199834 7.859513 8.253375 8.265531 8.102871 6.754078 7.332572 9.696645 8.421308 4.960893 7.479031 4.064134 4.919153 8.427040 2.716733 2.814278 3.952905 2.153907 3.392762 1.084257 3.865852 2.146540 3.395491 8.823538 6.161222 7.816071 6.303968 7.424358 10.047741 10.427102 9.857101 7.561049 9.217140 8.866508 8.627235 7.304169 4.582489 5.895987 9.157986 2.427713 4.415163 4.292485 0.000000 11.950214 8.575938 9.889788 10.893767 10.333343 11.095444 10.962699 9.629493 10.595616 12.623307 10.595954 7.268944 9.546661 7.002876 6.417802 11.089617 4.656349 5.786254 5.076297 3.409246 2.147113 3.866127 1.084328 3.393406 2.152750 11.295059 9.539744 11.001173 9.510510 11.083115 12.892456 13.112522 13.128982 9.520716 11.108323 10.990778 11.931313 8.872342 7.872231 6.973342 11.919106 5.892210 4.591305 2.465325 4.950171 0.000000 11.123065 8.614077 9.559829 10.203092 10.396819 10.672445 10.550252 9.187176 9.709306 12.106312 10.724871 7.264077 9.703319 6.420652 6.996584 10.653424 4.656003 5.074867 5.791050 3.409285 3.866224 2.147124 3.393432 1.084325 2.152771 11.238872 8.622763 10.101784 8.670925 9.820482 12.398628 12.845756 12.285631 9.813730 11.512970 11.101306 11.072558 9.451165 6.946155 7.892969 11.327480 4.591889 5.900563 4.950271 2.465718 4.292757 0.000000 12.570376 9.572259 10.710604 11.529543 11.305147 11.899891 11.786088 10.405159 11.126022 13.400523 11.661481 8.191914 10.587826 7.596438 7.591799 11.826986 5.381588 6.221498 6.224912 3.898437 3.399304 3.399263 2.154521 2.154516 1.083992 12.310189 10.058089 11.500571 10.038769 11.427222 13.663284 14.035770 13.744293 10.644556 12.332397 12.025056 12.528056 10.115874 8.305739 8.332237 12.563449 5.972010 5.976714 4.290380 4.290581 2.483624 2.483681 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042307 0.1016199 0.0893463 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= 1.64D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.33D-07 NBFU= 684 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 705 705 705 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00924860886 -1091.00924861 1 1.086344097845e+03 -6.792960513007e+03 2.488040900661e+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. PT479.600S Wed Jul 7 14:19:47 2021 GINC-CIBELES21 PAULAPLA 07-Jul-2021 0 Wavefunction bitertanol_RR CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0092486 RMSD=1.681e-09 Dipole=0.9141493,-0.6464111,-0.0639952 Quadrupole=2.1850238,-4.4331259,2.2481021,0.4369354,2.4442142,6.5081347 PG=C01 [X(C20H23N3O2)] 0 -4.3875463405 0.3137195135 1.1883006162 0 -1.3527721318 -0.2958903377 -0.7129744304 0 -2.2883798514 1.7682842203 -0.1972701027 0 -2.9257625603 2.667616049 0.5976690395 0 -2.1791458668 3.6679057178 -1.2849642868 0 -3.7006249246 -1.8267362117 0.3197025715 0 -3.6420517896 -0.2826698618 0.133519026 0 -2.2241455358 0.3384415814 0.177458626 0 -2.8233289992 -2.2669495503 1.5051844727 0 -5.1697681617 -2.2057575856 0.6023696624 0 -3.2632533747 -2.5581126307 -0.9643491459 0 0.0090307605 -0.2699072682 -0.4660615323 0 -1.8570630488 2.3843063662 -1.3187731734 0 0.630233515 0.5919882542 0.4358765432 0 0.767248035 -1.1747903781 -1.2083296826 0 -2.8335389393 3.789732488 -0.1026560934 0 2.7968133416 -0.3784657653 -0.1277361526 0 2.0131167532 0.5250427726 0.5984606503 0 2.1435905954 -1.2242906993 -1.03818418 0 4.2674920925 -0.4379518983 0.0547540937 0 5.1238885179 -0.5891601787 -1.0457750442 0 4.8380222982 -0.3443245322 1.3326968933 0 6.5045435206 -0.6453715629 -0.8742710775 0 6.2187358576 -0.3981752781 1.5045226614 0 7.0582369675 -0.5495816422 0.4017203855 0 -4.0870818682 -0.0339632752 -0.841548862 0 -1.8634110179 0.2922330009 1.2076780556 0 -2.9749558055 -3.3304663408 1.7087615107 0 -1.7587727336 -2.1244618136 1.2970797248 0 -3.0840752639 -1.7096736028 2.4082286195 0 -5.2597781754 -3.2940697466 0.6650574211 0 -5.825948218 -1.8588371486 -0.2019959547 0 -5.523999802 -1.7703904732 1.5359237291 0 -2.2140131777 -2.3917126317 -1.1984905584 0 -3.8597002631 -2.2346380566 -1.8234056853 0 -3.4194812901 -3.6335229085 -0.8398873624 0 -4.238023512 1.2727720353 1.1897349197 0 -1.3183171947 1.8711047891 -2.097652774 0 0.0655824502 1.3292259238 0.9909308205 0 0.262594861 -1.8388251113 -1.8993492793 0 -3.2495233188 4.7178671362 0.258140197 0 2.4908179712 1.2158342906 1.2834284045 0 2.7187729216 -1.9507798805 -1.6003076611 0 4.7056251727 -0.6380171716 -2.0449241163 0 4.1929801443 -0.2529798013 2.1994096829 0 7.1491881633 -0.7540483658 -1.7393668538 0 6.6387987149 -0.3317019914 2.5019641668 0 8.1331125367 -0.5924078594 0.535309861 Gaussian 16 7-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 geom=checkguess=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/gas/CONF15/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.6193889555 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 -0.0531230634 0.000000 3.632675 0.000000 2.905523 2.324248 0.000000 2.833105 3.602007 1.359037 0.000000 4.716422 4.089223 2.191705 2.258832 0.000000 2.409953 2.987026 3.896905 4.569122 5.922917 0.000000 1.422676 2.440805 2.479569 3.071269 4.445136 1.556353 0.000000 2.388036 1.398049 1.479526 2.468582 3.636762 2.624542 1.548602 0.000000 3.034311 3.311773 4.412214 5.018368 6.589568 1.539092 2.547379 2.984952 0.000000 2.702397 4.466227 4.973412 5.365198 6.856076 1.543353 2.500401 3.915379 2.514875 0.000000 3.761031 2.971662 4.500722 5.464617 6.327826 1.541102 2.554690 3.282300 2.525254 2.492701 0.000000 4.733648 1.384250 3.082948 4.286441 4.578765 4.099108 3.700009 2.402349 3.987010 5.631076 4.023931 0.000000 4.120206 2.793699 1.350291 2.212495 1.323823 4.880185 3.522513 2.561059 5.526535 5.977750 5.150776 3.354739 0.000000 5.081505 2.457743 3.209805 4.120621 4.507236 4.961860 4.371369 2.877246 4.609126 6.441671 5.200289 1.393646 3.532399 0.000000 5.876343 2.347835 4.361283 5.627081 5.669111 4.766739 4.694503 3.627494 4.631222 6.292034 4.268261 1.394514 4.423390 2.417373 0.000000 4.020469 4.388334 2.095806 1.325936 1.356807 5.698679 4.158597 3.515855 6.266471 6.473093 6.420460 4.969199 2.099445 4.744819 6.231747 0.000000 7.336627 4.191465 5.520196 6.523243 6.517091 6.671911 6.444875 5.081056 6.149699 8.206002 6.494243 2.810335 5.541664 2.439981 2.433300 7.005382 0.000000 6.431256 3.704457 4.547715 5.383600 5.567759 6.185096 5.731448 4.262212 5.657612 7.684473 6.307797 2.404478 4.702227 1.394016 2.775989 5.885562 1.399239 0.000000 7.069545 3.632112 5.413410 6.597067 6.533034 6.030062 5.977725 4.795523 5.676808 7.559095 5.569425 2.407180 5.394991 2.786032 1.387703 7.126532 1.403936 2.399124 0.000000 8.761257 5.674236 6.921738 7.853803 7.759643 8.092577 7.911460 6.539052 7.465167 9.617011 7.889599 4.293481 6.881998 3.799432 3.793418 8.265757 1.483151 2.511012 2.514717 0.000000 9.811915 6.491833 7.824272 8.837668 8.456603 9.014886 8.850219 7.506687 8.513556 10.549367 8.615541 5.157496 7.592741 4.876816 4.398830 9.131529 2.510471 3.690780 3.047232 1.402656 0.000000 9.250135 6.520203 7.588776 8.359929 8.496516 8.725377 8.564665 7.188530 7.900794 10.205596 8.706776 5.153662 7.700642 4.403005 4.870081 8.831960 2.510092 3.045487 3.695319 1.402643 2.408068 0.000000 11.127070 7.866738 9.143280 10.103127 9.704612 10.342469 10.202970 8.846696 9.762199 11.870334 9.953720 6.519148 8.904661 6.144515 5.771346 10.366548 3.791545 4.869468 4.402264 2.431154 1.392401 2.781839 0.000000 10.634849 7.890215 8.942073 9.687276 9.738515 10.091497 9.956311 8.578225 9.233161 11.566298 10.033383 6.516141 8.996207 5.775274 6.138519 10.102736 3.791334 4.400058 4.873873 2.431206 2.781939 1.392406 2.408620 0.000000 11.505214 8.488344 9.648344 10.491378 10.293753 10.834711 10.706977 9.327460 10.090210 12.341284 10.603467 7.107923 9.542032 6.528673 6.523779 10.813476 4.297597 5.162050 5.165492 2.814446 2.416302 2.416237 1.394240 1.394223 0.000000 2.081214 2.749834 2.626503 3.273918 4.188158 2.170689 1.100302 2.155828 3.477133 2.823792 2.658026 4.120048 3.323967 4.927139 5.000053 4.091208 6.929374 6.292737 6.346402 8.412222 9.229947 9.191363 10.609308 10.575754 11.226296 0.000000 2.524301 2.072570 2.081635 2.672667 4.208102 2.941749 2.155897 1.092528 2.749430 4.187882 3.847302 2.573605 3.280208 2.627507 3.861297 3.858837 4.893961 3.931007 4.837334 6.280953 7.394407 6.732759 8.673885 8.117012 8.997445 3.041455 0.000000 3.942890 4.207723 5.486493 6.100323 7.653295 2.171931 3.495064 4.045923 1.093390 2.703012 2.797350 4.795941 6.563100 5.477525 5.211569 7.348365 6.737978 6.401452 6.179094 7.972166 8.982957 8.372640 10.185416 9.652151 10.493171 4.313681 3.822377 0.000000 3.587062 2.747513 4.203217 4.981471 6.355721 2.194242 2.879724 2.745181 1.094025 3.481971 2.750559 3.110172 5.213572 3.718618 3.682354 6.171878 5.082516 4.662091 4.635969 6.379934 7.430824 6.832852 8.670921 8.164787 9.001199 3.790111 2.420611 1.761542 0.000000 2.698403 3.839024 4.417912 4.739605 6.586116 2.180775 2.742623 3.148109 1.092719 2.803095 3.482274 4.461141 5.670694 4.794154 5.310206 6.050684 6.541260 5.852400 6.280275 7.823149 8.975320 8.110523 10.190640 9.438168 10.403768 3.791448 2.634193 1.768652 1.778518 0.000000 3.748428 5.113976 5.932979 6.402645 7.858879 2.168708 3.459494 4.758987 2.774360 1.093826 2.680058 6.179428 6.910717 7.060185 6.657775 7.527036 8.604530 8.214929 7.873683 9.964876 10.865727 10.540983 12.156661 11.867906 12.622799 3.778012 4.969036 2.512182 3.744926 3.206656 0.000000 2.953291 4.765837 5.066599 5.435009 6.709462 2.188652 2.714089 4.236154 3.478037 1.094500 2.763616 6.053215 5.916376 6.935107 6.704541 6.393021 8.749230 8.232530 8.038371 10.196194 11.055450 10.879766 12.408283 12.252353 12.964600 2.600548 4.723980 3.734280 4.342776 3.788587 1.769809 0.000000 2.399142 4.962946 5.098570 5.227529 6.980009 2.192502 2.778809 4.145074 2.746113 1.089288 3.461625 6.072382 6.233556 6.683227 6.889519 6.390500 8.598904 7.934480 8.106553 9.992125 11.019891 10.461667 12.319114 11.822682 12.692103 3.276017 4.214507 2.993549 3.789373 2.591878 1.774773 1.766171 0.000000 4.211933 2.317312 4.279433 5.415679 6.060336 2.198664 2.874301 3.057300 2.774291 3.466145 1.087849 3.159183 4.790849 4.434339 3.220080 6.308322 5.505276 5.441059 4.514120 6.884600 7.557600 7.767233 8.897643 9.076989 9.587948 3.032289 3.621620 3.148397 2.550792 3.772348 3.682899 3.784578 4.338096 0.000000 3.980342 3.358048 4.597472 5.546705 6.160698 2.187373 2.772563 3.646812 3.486348 2.757081 1.094698 4.546386 5.059630 5.766600 4.786465 6.348782 7.115465 6.926128 6.138149 8.532691 9.166088 9.443762 10.528256 10.771378 11.269071 2.420478 4.422411 3.802607 3.763438 4.334041 3.045499 2.576107 3.777633 1.767336 0.000000 4.542182 3.927746 5.556246 6.481873 7.419393 2.165218 3.496466 4.270869 2.778899 2.679948 1.093803 4.817505 6.235764 5.990218 4.869273 7.482751 7.053005 6.991111 6.065599 8.372671 9.071918 9.150154 10.364193 10.433550 10.992491 3.660946 4.693127 2.604814 3.098685 3.789980 2.401412 3.057368 3.680318 1.767439 1.765780 0.000000 0.970639 3.795482 2.443445 2.004535 4.012453 3.263848 1.972352 2.439955 3.824983 3.648741 4.501770 4.812379 3.632780 4.973097 6.065807 3.158788 7.345151 6.323406 7.205827 8.749774 9.803555 9.220089 11.105951 10.594101 11.469413 2.420011 2.569156 4.801514 4.207066 3.422178 4.709067 3.776956 3.321810 4.819615 4.639404 5.372254 0.000000 4.758477 2.571845 2.136129 3.237757 2.151739 5.019265 3.875128 2.888895 5.689375 6.224516 4.968412 3.001312 1.077161 3.442638 3.797098 3.155478 5.086791 4.492145 4.763271 6.416063 6.975770 7.387553 8.308217 8.656354 9.070460 3.587916 3.703401 6.655042 5.261441 6.020203 7.060220 6.150180 6.644632 4.447738 4.836421 6.024765 4.437297 0.000000 4.571713 2.748823 2.673150 3.300619 3.960799 4.959331 4.132785 2.624166 4.641416 6.328980 5.478656 2.164082 3.185042 1.081867 3.405757 3.956631 3.409875 2.143276 3.867282 4.653535 5.780557 5.068901 6.988436 6.411629 7.264592 4.739292 2.200761 5.610070 3.917902 4.600433 7.059782 6.804187 6.414676 4.882162 6.002455 6.334543 4.308565 3.427559 0.000000 5.982545 2.529337 4.734531 6.058773 6.055052 4.542185 4.669094 3.903524 4.614875 5.991978 3.717957 2.140120 4.760762 3.390766 1.083109 6.670443 3.419580 3.858919 2.158102 4.671206 5.091407 5.797775 6.437161 7.009810 7.289569 4.826609 4.326075 5.072001 3.792713 5.456382 6.260233 6.320741 6.729819 2.632580 4.141950 4.230967 6.283315 4.037597 4.292910 0.000000 4.642931 5.447797 3.135480 2.103243 2.151580 6.560420 5.017467 4.498586 7.108054 7.193220 7.377977 6.001711 3.141832 5.666302 7.280687 1.079190 7.917051 6.737282 8.128676 9.117530 9.998938 9.601503 11.188767 10.833988 11.576552 4.948809 4.733832 8.182626 7.079491 6.779641 8.270299 7.078328 6.993101 7.330769 7.283027 8.424979 3.703199 4.169337 4.796853 7.744672 0.000000 6.937922 4.587387 5.033726 5.649538 5.866673 6.965628 6.417157 4.921775 6.357603 8.417583 7.239096 3.380445 5.200082 2.137593 3.859357 6.074122 2.151002 1.083777 3.385951 2.720518 3.951741 2.818846 4.922372 4.068327 4.975482 7.024691 4.451751 7.122109 5.405255 6.395561 8.988513 8.990478 8.556787 6.427266 7.866846 7.934505 6.729735 5.135231 2.445441 4.942266 6.801983 0.000000 7.962667 4.483693 6.393085 7.617182 7.460474 6.701529 6.800650 5.730046 6.360734 8.194259 6.046316 3.384457 6.309557 3.869588 2.136412 8.125553 2.155627 3.385592 1.083792 2.725144 2.818882 3.959095 4.069801 4.929533 4.980203 7.111228 5.823427 6.728449 5.336050 7.056879 8.401999 8.658868 8.821099 4.968728 6.588373 6.409994 8.159206 5.581420 4.950997 2.476847 9.140309 4.288979 0.000000 9.697696 6.212513 7.623662 8.726316 8.155893 8.813033 8.634558 7.342628 8.481854 10.343566 8.267855 4.968532 7.261585 4.927078 4.061875 8.956359 2.717819 3.948391 2.814474 2.154213 1.084265 3.392950 2.146297 3.865954 3.395390 8.895206 7.388980 8.962743 7.427446 9.036506 10.663390 10.761079 10.897246 7.188414 8.715679 8.743141 9.700669 6.525822 5.883575 4.604742 9.862758 4.406820 2.422522 0.000000 8.658460 6.264119 7.199834 7.859513 8.253375 8.265531 8.102871 6.754078 7.332572 9.696645 8.421308 4.960893 7.479031 4.064134 4.919153 8.427040 2.716733 2.814278 3.952905 2.153907 3.392762 1.084257 3.865852 2.146540 3.395491 8.823538 6.161222 7.816071 6.303968 7.424358 10.047741 10.427102 9.857101 7.561049 9.217140 8.866508 8.627235 7.304169 4.582489 5.895987 9.157986 2.427713 4.415163 4.292485 0.000000 11.950214 8.575938 9.889788 10.893767 10.333343 11.095444 10.962699 9.629493 10.595616 12.623307 10.595954 7.268944 9.546661 7.002876 6.417802 11.089617 4.656349 5.786254 5.076297 3.409246 2.147113 3.866127 1.084328 3.393406 2.152750 11.295059 9.539744 11.001173 9.510510 11.083115 12.892456 13.112522 13.128982 9.520716 11.108323 10.990778 11.931313 8.872342 7.872231 6.973342 11.919106 5.892210 4.591305 2.465325 4.950171 0.000000 11.123065 8.614077 9.559829 10.203092 10.396819 10.672445 10.550252 9.187176 9.709306 12.106312 10.724871 7.264077 9.703319 6.420652 6.996584 10.653424 4.656003 5.074867 5.791050 3.409285 3.866224 2.147124 3.393432 1.084325 2.152771 11.238872 8.622763 10.101784 8.670925 9.820482 12.398628 12.845756 12.285631 9.813730 11.512970 11.101306 11.072558 9.451165 6.946155 7.892969 11.327480 4.591889 5.900563 4.950271 2.465718 4.292757 0.000000 12.570376 9.572259 10.710604 11.529543 11.305147 11.899891 11.786088 10.405159 11.126022 13.400523 11.661481 8.191914 10.587826 7.596438 7.591799 11.826986 5.381588 6.221498 6.224912 3.898437 3.399304 3.399263 2.154521 2.154516 1.083992 12.310189 10.058089 11.500571 10.038769 11.427222 13.663284 14.035770 13.744293 10.644556 12.332397 12.025056 12.528056 10.115874 8.305739 8.332237 12.563449 5.972010 5.976714 4.290380 4.290581 2.483624 2.483681 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042307 0.1016199 0.0893463 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= 1.64D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.33D-07 NBFU= 684 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 705 705 705 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00924860886 -1091.00924861 1 1.086344097845e+03 -6.792960513007e+03 2.488040900661e+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 4.7144 262.99 0.0460 0.000 88 91 0.24430 90 91 -0.20288 90 92 0.61543 -1090.83599674 2 Singlet-A 4.7627 260.32 0.5725 0.000 90 91 0.66523 90 92 0.19177 3 Singlet-A 4.8981 253.13 0.0012 0.000 89 91 -0.40365 90 93 0.14503 90 94 0.54132 4 Singlet-A 5.1362 241.39 0.0005 0.000 90 93 0.67956 90 94 -0.15834 5 Singlet-A 5.5374 223.90 0.0351 0.000 87 94 -0.19929 89 91 0.47772 90 94 0.36418 90 95 -0.24669 6 Singlet-A 5.6010 221.36 0.0025 0.000 88 91 0.13454 89 91 0.16249 90 94 0.11049 90 95 0.63231 7 Singlet-A 5.6453 219.63 0.0013 0.000 89 92 0.69100 8 Singlet-A 5.6808 218.25 0.0051 0.000 86 91 -0.14441 87 91 0.44332 87 92 -0.16653 88 91 0.24048 90 96 -0.38263 9 Singlet-A 5.6941 217.74 0.0269 0.000 86 92 0.15408 87 91 -0.24866 87 92 -0.35030 88 91 0.41490 90 92 -0.19162 90 96 0.19834 10 Singlet-A 5.8985 210.20 0.0020 0.000 87 91 0.35413 88 92 0.25368 89 94 0.24135 90 96 0.46564 PT37450.300S Wed Jul 7 14:58:49 2021 GINC-CIBELES21 PAULAPLA 07-Jul-2021 0 Electronic spectrum bitertanol_RRCONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0092486 RMSD=2.074e-09 PG=C01 [X(C20H23N3O2)] 0 -4.3875463405 0.3137195135 1.1883006162 0 -1.3527721318 -0.2958903377 -0.7129744304 0 -2.2883798514 1.7682842203 -0.1972701027 0 -2.9257625603 2.667616049 0.5976690395 0 -2.1791458668 3.6679057178 -1.2849642868 0 -3.7006249246 -1.8267362117 0.3197025715 0 -3.6420517896 -0.2826698618 0.133519026 0 -2.2241455358 0.3384415814 0.177458626 0 -2.8233289992 -2.2669495503 1.5051844727 0 -5.1697681617 -2.2057575856 0.6023696624 0 -3.2632533747 -2.5581126307 -0.9643491459 0 0.0090307605 -0.2699072682 -0.4660615323 0 -1.8570630488 2.3843063662 -1.3187731734 0 0.630233515 0.5919882542 0.4358765432 0 0.767248035 -1.1747903781 -1.2083296826 0 -2.8335389393 3.789732488 -0.1026560934 0 2.7968133416 -0.3784657653 -0.1277361526 0 2.0131167532 0.5250427726 0.5984606503 0 2.1435905954 -1.2242906993 -1.03818418 0 4.2674920925 -0.4379518983 0.0547540937 0 5.1238885179 -0.5891601787 -1.0457750442 0 4.8380222982 -0.3443245322 1.3326968933 0 6.5045435206 -0.6453715629 -0.8742710775 0 6.2187358576 -0.3981752781 1.5045226614 0 7.0582369675 -0.5495816422 0.4017203855 0 -4.0870818682 -0.0339632752 -0.841548862 0 -1.8634110179 0.2922330009 1.2076780556 0 -2.9749558055 -3.3304663408 1.7087615107 0 -1.7587727336 -2.1244618136 1.2970797248 0 -3.0840752639 -1.7096736028 2.4082286195 0 -5.2597781754 -3.2940697466 0.6650574211 0 -5.825948218 -1.8588371486 -0.2019959547 0 -5.523999802 -1.7703904732 1.5359237291 0 -2.2140131777 -2.3917126317 -1.1984905584 0 -3.8597002631 -2.2346380566 -1.8234056853 0 -3.4194812901 -3.6335229085 -0.8398873624 0 -4.238023512 1.2727720353 1.1897349197 0 -1.3183171947 1.8711047891 -2.097652774 0 0.0655824502 1.3292259238 0.9909308205 0 0.262594861 -1.8388251113 -1.8993492793 0 -3.2495233188 4.7178671362 0.258140197 0 2.4908179712 1.2158342906 1.2834284045 0 2.7187729216 -1.9507798805 -1.6003076611 0 4.7056251727 -0.6380171716 -2.0449241163 0 4.1929801443 -0.2529798013 2.1994096829 0 7.1491881633 -0.7540483658 -1.7393668538 0 6.6387987149 -0.3317019914 2.5019641668 0 8.1331125367 -0.5924078594 0.535309861 Gaussian 16 7-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 geom=checkguess=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/gas/CONF15/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bitertanol_RR CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 90 90 2127.6193889555 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 -0.0531230634 0.000000 3.632675 0.000000 2.905523 2.324248 0.000000 2.833105 3.602007 1.359037 0.000000 4.716422 4.089223 2.191705 2.258832 0.000000 2.409953 2.987026 3.896905 4.569122 5.922917 0.000000 1.422676 2.440805 2.479569 3.071269 4.445136 1.556353 0.000000 2.388036 1.398049 1.479526 2.468582 3.636762 2.624542 1.548602 0.000000 3.034311 3.311773 4.412214 5.018368 6.589568 1.539092 2.547379 2.984952 0.000000 2.702397 4.466227 4.973412 5.365198 6.856076 1.543353 2.500401 3.915379 2.514875 0.000000 3.761031 2.971662 4.500722 5.464617 6.327826 1.541102 2.554690 3.282300 2.525254 2.492701 0.000000 4.733648 1.384250 3.082948 4.286441 4.578765 4.099108 3.700009 2.402349 3.987010 5.631076 4.023931 0.000000 4.120206 2.793699 1.350291 2.212495 1.323823 4.880185 3.522513 2.561059 5.526535 5.977750 5.150776 3.354739 0.000000 5.081505 2.457743 3.209805 4.120621 4.507236 4.961860 4.371369 2.877246 4.609126 6.441671 5.200289 1.393646 3.532399 0.000000 5.876343 2.347835 4.361283 5.627081 5.669111 4.766739 4.694503 3.627494 4.631222 6.292034 4.268261 1.394514 4.423390 2.417373 0.000000 4.020469 4.388334 2.095806 1.325936 1.356807 5.698679 4.158597 3.515855 6.266471 6.473093 6.420460 4.969199 2.099445 4.744819 6.231747 0.000000 7.336627 4.191465 5.520196 6.523243 6.517091 6.671911 6.444875 5.081056 6.149699 8.206002 6.494243 2.810335 5.541664 2.439981 2.433300 7.005382 0.000000 6.431256 3.704457 4.547715 5.383600 5.567759 6.185096 5.731448 4.262212 5.657612 7.684473 6.307797 2.404478 4.702227 1.394016 2.775989 5.885562 1.399239 0.000000 7.069545 3.632112 5.413410 6.597067 6.533034 6.030062 5.977725 4.795523 5.676808 7.559095 5.569425 2.407180 5.394991 2.786032 1.387703 7.126532 1.403936 2.399124 0.000000 8.761257 5.674236 6.921738 7.853803 7.759643 8.092577 7.911460 6.539052 7.465167 9.617011 7.889599 4.293481 6.881998 3.799432 3.793418 8.265757 1.483151 2.511012 2.514717 0.000000 9.811915 6.491833 7.824272 8.837668 8.456603 9.014886 8.850219 7.506687 8.513556 10.549367 8.615541 5.157496 7.592741 4.876816 4.398830 9.131529 2.510471 3.690780 3.047232 1.402656 0.000000 9.250135 6.520203 7.588776 8.359929 8.496516 8.725377 8.564665 7.188530 7.900794 10.205596 8.706776 5.153662 7.700642 4.403005 4.870081 8.831960 2.510092 3.045487 3.695319 1.402643 2.408068 0.000000 11.127070 7.866738 9.143280 10.103127 9.704612 10.342469 10.202970 8.846696 9.762199 11.870334 9.953720 6.519148 8.904661 6.144515 5.771346 10.366548 3.791545 4.869468 4.402264 2.431154 1.392401 2.781839 0.000000 10.634849 7.890215 8.942073 9.687276 9.738515 10.091497 9.956311 8.578225 9.233161 11.566298 10.033383 6.516141 8.996207 5.775274 6.138519 10.102736 3.791334 4.400058 4.873873 2.431206 2.781939 1.392406 2.408620 0.000000 11.505214 8.488344 9.648344 10.491378 10.293753 10.834711 10.706977 9.327460 10.090210 12.341284 10.603467 7.107923 9.542032 6.528673 6.523779 10.813476 4.297597 5.162050 5.165492 2.814446 2.416302 2.416237 1.394240 1.394223 0.000000 2.081214 2.749834 2.626503 3.273918 4.188158 2.170689 1.100302 2.155828 3.477133 2.823792 2.658026 4.120048 3.323967 4.927139 5.000053 4.091208 6.929374 6.292737 6.346402 8.412222 9.229947 9.191363 10.609308 10.575754 11.226296 0.000000 2.524301 2.072570 2.081635 2.672667 4.208102 2.941749 2.155897 1.092528 2.749430 4.187882 3.847302 2.573605 3.280208 2.627507 3.861297 3.858837 4.893961 3.931007 4.837334 6.280953 7.394407 6.732759 8.673885 8.117012 8.997445 3.041455 0.000000 3.942890 4.207723 5.486493 6.100323 7.653295 2.171931 3.495064 4.045923 1.093390 2.703012 2.797350 4.795941 6.563100 5.477525 5.211569 7.348365 6.737978 6.401452 6.179094 7.972166 8.982957 8.372640 10.185416 9.652151 10.493171 4.313681 3.822377 0.000000 3.587062 2.747513 4.203217 4.981471 6.355721 2.194242 2.879724 2.745181 1.094025 3.481971 2.750559 3.110172 5.213572 3.718618 3.682354 6.171878 5.082516 4.662091 4.635969 6.379934 7.430824 6.832852 8.670921 8.164787 9.001199 3.790111 2.420611 1.761542 0.000000 2.698403 3.839024 4.417912 4.739605 6.586116 2.180775 2.742623 3.148109 1.092719 2.803095 3.482274 4.461141 5.670694 4.794154 5.310206 6.050684 6.541260 5.852400 6.280275 7.823149 8.975320 8.110523 10.190640 9.438168 10.403768 3.791448 2.634193 1.768652 1.778518 0.000000 3.748428 5.113976 5.932979 6.402645 7.858879 2.168708 3.459494 4.758987 2.774360 1.093826 2.680058 6.179428 6.910717 7.060185 6.657775 7.527036 8.604530 8.214929 7.873683 9.964876 10.865727 10.540983 12.156661 11.867906 12.622799 3.778012 4.969036 2.512182 3.744926 3.206656 0.000000 2.953291 4.765837 5.066599 5.435009 6.709462 2.188652 2.714089 4.236154 3.478037 1.094500 2.763616 6.053215 5.916376 6.935107 6.704541 6.393021 8.749230 8.232530 8.038371 10.196194 11.055450 10.879766 12.408283 12.252353 12.964600 2.600548 4.723980 3.734280 4.342776 3.788587 1.769809 0.000000 2.399142 4.962946 5.098570 5.227529 6.980009 2.192502 2.778809 4.145074 2.746113 1.089288 3.461625 6.072382 6.233556 6.683227 6.889519 6.390500 8.598904 7.934480 8.106553 9.992125 11.019891 10.461667 12.319114 11.822682 12.692103 3.276017 4.214507 2.993549 3.789373 2.591878 1.774773 1.766171 0.000000 4.211933 2.317312 4.279433 5.415679 6.060336 2.198664 2.874301 3.057300 2.774291 3.466145 1.087849 3.159183 4.790849 4.434339 3.220080 6.308322 5.505276 5.441059 4.514120 6.884600 7.557600 7.767233 8.897643 9.076989 9.587948 3.032289 3.621620 3.148397 2.550792 3.772348 3.682899 3.784578 4.338096 0.000000 3.980342 3.358048 4.597472 5.546705 6.160698 2.187373 2.772563 3.646812 3.486348 2.757081 1.094698 4.546386 5.059630 5.766600 4.786465 6.348782 7.115465 6.926128 6.138149 8.532691 9.166088 9.443762 10.528256 10.771378 11.269071 2.420478 4.422411 3.802607 3.763438 4.334041 3.045499 2.576107 3.777633 1.767336 0.000000 4.542182 3.927746 5.556246 6.481873 7.419393 2.165218 3.496466 4.270869 2.778899 2.679948 1.093803 4.817505 6.235764 5.990218 4.869273 7.482751 7.053005 6.991111 6.065599 8.372671 9.071918 9.150154 10.364193 10.433550 10.992491 3.660946 4.693127 2.604814 3.098685 3.789980 2.401412 3.057368 3.680318 1.767439 1.765780 0.000000 0.970639 3.795482 2.443445 2.004535 4.012453 3.263848 1.972352 2.439955 3.824983 3.648741 4.501770 4.812379 3.632780 4.973097 6.065807 3.158788 7.345151 6.323406 7.205827 8.749774 9.803555 9.220089 11.105951 10.594101 11.469413 2.420011 2.569156 4.801514 4.207066 3.422178 4.709067 3.776956 3.321810 4.819615 4.639404 5.372254 0.000000 4.758477 2.571845 2.136129 3.237757 2.151739 5.019265 3.875128 2.888895 5.689375 6.224516 4.968412 3.001312 1.077161 3.442638 3.797098 3.155478 5.086791 4.492145 4.763271 6.416063 6.975770 7.387553 8.308217 8.656354 9.070460 3.587916 3.703401 6.655042 5.261441 6.020203 7.060220 6.150180 6.644632 4.447738 4.836421 6.024765 4.437297 0.000000 4.571713 2.748823 2.673150 3.300619 3.960799 4.959331 4.132785 2.624166 4.641416 6.328980 5.478656 2.164082 3.185042 1.081867 3.405757 3.956631 3.409875 2.143276 3.867282 4.653535 5.780557 5.068901 6.988436 6.411629 7.264592 4.739292 2.200761 5.610070 3.917902 4.600433 7.059782 6.804187 6.414676 4.882162 6.002455 6.334543 4.308565 3.427559 0.000000 5.982545 2.529337 4.734531 6.058773 6.055052 4.542185 4.669094 3.903524 4.614875 5.991978 3.717957 2.140120 4.760762 3.390766 1.083109 6.670443 3.419580 3.858919 2.158102 4.671206 5.091407 5.797775 6.437161 7.009810 7.289569 4.826609 4.326075 5.072001 3.792713 5.456382 6.260233 6.320741 6.729819 2.632580 4.141950 4.230967 6.283315 4.037597 4.292910 0.000000 4.642931 5.447797 3.135480 2.103243 2.151580 6.560420 5.017467 4.498586 7.108054 7.193220 7.377977 6.001711 3.141832 5.666302 7.280687 1.079190 7.917051 6.737282 8.128676 9.117530 9.998938 9.601503 11.188767 10.833988 11.576552 4.948809 4.733832 8.182626 7.079491 6.779641 8.270299 7.078328 6.993101 7.330769 7.283027 8.424979 3.703199 4.169337 4.796853 7.744672 0.000000 6.937922 4.587387 5.033726 5.649538 5.866673 6.965628 6.417157 4.921775 6.357603 8.417583 7.239096 3.380445 5.200082 2.137593 3.859357 6.074122 2.151002 1.083777 3.385951 2.720518 3.951741 2.818846 4.922372 4.068327 4.975482 7.024691 4.451751 7.122109 5.405255 6.395561 8.988513 8.990478 8.556787 6.427266 7.866846 7.934505 6.729735 5.135231 2.445441 4.942266 6.801983 0.000000 7.962667 4.483693 6.393085 7.617182 7.460474 6.701529 6.800650 5.730046 6.360734 8.194259 6.046316 3.384457 6.309557 3.869588 2.136412 8.125553 2.155627 3.385592 1.083792 2.725144 2.818882 3.959095 4.069801 4.929533 4.980203 7.111228 5.823427 6.728449 5.336050 7.056879 8.401999 8.658868 8.821099 4.968728 6.588373 6.409994 8.159206 5.581420 4.950997 2.476847 9.140309 4.288979 0.000000 9.697696 6.212513 7.623662 8.726316 8.155893 8.813033 8.634558 7.342628 8.481854 10.343566 8.267855 4.968532 7.261585 4.927078 4.061875 8.956359 2.717819 3.948391 2.814474 2.154213 1.084265 3.392950 2.146297 3.865954 3.395390 8.895206 7.388980 8.962743 7.427446 9.036506 10.663390 10.761079 10.897246 7.188414 8.715679 8.743141 9.700669 6.525822 5.883575 4.604742 9.862758 4.406820 2.422522 0.000000 8.658460 6.264119 7.199834 7.859513 8.253375 8.265531 8.102871 6.754078 7.332572 9.696645 8.421308 4.960893 7.479031 4.064134 4.919153 8.427040 2.716733 2.814278 3.952905 2.153907 3.392762 1.084257 3.865852 2.146540 3.395491 8.823538 6.161222 7.816071 6.303968 7.424358 10.047741 10.427102 9.857101 7.561049 9.217140 8.866508 8.627235 7.304169 4.582489 5.895987 9.157986 2.427713 4.415163 4.292485 0.000000 11.950214 8.575938 9.889788 10.893767 10.333343 11.095444 10.962699 9.629493 10.595616 12.623307 10.595954 7.268944 9.546661 7.002876 6.417802 11.089617 4.656349 5.786254 5.076297 3.409246 2.147113 3.866127 1.084328 3.393406 2.152750 11.295059 9.539744 11.001173 9.510510 11.083115 12.892456 13.112522 13.128982 9.520716 11.108323 10.990778 11.931313 8.872342 7.872231 6.973342 11.919106 5.892210 4.591305 2.465325 4.950171 0.000000 11.123065 8.614077 9.559829 10.203092 10.396819 10.672445 10.550252 9.187176 9.709306 12.106312 10.724871 7.264077 9.703319 6.420652 6.996584 10.653424 4.656003 5.074867 5.791050 3.409285 3.866224 2.147124 3.393432 1.084325 2.152771 11.238872 8.622763 10.101784 8.670925 9.820482 12.398628 12.845756 12.285631 9.813730 11.512970 11.101306 11.072558 9.451165 6.946155 7.892969 11.327480 4.591889 5.900563 4.950271 2.465718 4.292757 0.000000 12.570376 9.572259 10.710604 11.529543 11.305147 11.899891 11.786088 10.405159 11.126022 13.400523 11.661481 8.191914 10.587826 7.596438 7.591799 11.826986 5.381588 6.221498 6.224912 3.898437 3.399304 3.399263 2.154521 2.154516 1.083992 12.310189 10.058089 11.500571 10.038769 11.427222 13.663284 14.035770 13.744293 10.644556 12.332397 12.025056 12.528056 10.115874 8.305739 8.332237 12.563449 5.972010 5.976714 4.290380 4.290581 2.483624 2.483681 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042307 0.1016199 0.0893463 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= 1.09D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.75D-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 1288 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01571047297 -1091.08400203445 -0.068291561477 -1091.08396369266 0.000038341786 -1091.08427777534 -0.000314082681 -1091.08434076062 -0.000062985275 -1091.08434745899 -0.000006698373 -1091.08434807667 -0.000000617683 -1091.08434814371 -0.000000067035 -1091.08434814908 -0.000000005377 -1091.08434814941 -0.000000000330 -1091.08434814962 -0.000000000208 -1091.08434814956 0.000000000063 -1091.08434815 12 1.085988271339e+03 -6.793026385096e+03 2.488387499715e+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. PT27084.100S Wed Jul 7 15:27:03 2021 GINC-CIBELES21 PAULAPLA 07-Jul-2021 0 Single Point bitertanol_RR CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0843481 RMSD=8.318e-09 Dipole=0.861151,-0.6446214,-0.0613135 Quadrupole=2.0502958,-4.2677089,2.2174131,0.5628668,2.2871012,6.2822597 PG=C01 [X(C20H23N3O2)] 0 -4.3875463405 0.3137195135 1.1883006162 0 -1.3527721318 -0.2958903377 -0.7129744304 0 -2.2883798514 1.7682842203 -0.1972701027 0 -2.9257625603 2.667616049 0.5976690395 0 -2.1791458668 3.6679057178 -1.2849642868 0 -3.7006249246 -1.8267362117 0.3197025715 0 -3.6420517896 -0.2826698618 0.133519026 0 -2.2241455358 0.3384415814 0.177458626 0 -2.8233289992 -2.2669495503 1.5051844727 0 -5.1697681617 -2.2057575856 0.6023696624 0 -3.2632533747 -2.5581126307 -0.9643491459 0 0.0090307605 -0.2699072682 -0.4660615323 0 -1.8570630488 2.3843063662 -1.3187731734 0 0.630233515 0.5919882542 0.4358765432 0 0.767248035 -1.1747903781 -1.2083296826 0 -2.8335389393 3.789732488 -0.1026560934 0 2.7968133416 -0.3784657653 -0.1277361526 0 2.0131167532 0.5250427726 0.5984606503 0 2.1435905954 -1.2242906993 -1.03818418 0 4.2674920925 -0.4379518983 0.0547540937 0 5.1238885179 -0.5891601787 -1.0457750442 0 4.8380222982 -0.3443245322 1.3326968933 0 6.5045435206 -0.6453715629 -0.8742710775 0 6.2187358576 -0.3981752781 1.5045226614 0 7.0582369675 -0.5495816422 0.4017203855 0 -4.0870818682 -0.0339632752 -0.841548862 0 -1.8634110179 0.2922330009 1.2076780556 0 -2.9749558055 -3.3304663408 1.7087615107 0 -1.7587727336 -2.1244618136 1.2970797248 0 -3.0840752639 -1.7096736028 2.4082286195 0 -5.2597781754 -3.2940697466 0.6650574211 0 -5.825948218 -1.8588371486 -0.2019959547 0 -5.523999802 -1.7703904732 1.5359237291 0 -2.2140131777 -2.3917126317 -1.1984905584 0 -3.8597002631 -2.2346380566 -1.8234056853 0 -3.4194812901 -3.6335229085 -0.8398873624 0 -4.238023512 1.2727720353 1.1897349197 0 -1.3183171947 1.8711047891 -2.097652774 0 0.0655824502 1.3292259238 0.9909308205 0 0.262594861 -1.8388251113 -1.8993492793 0 -3.2495233188 4.7178671362 0.258140197 0 2.4908179712 1.2158342906 1.2834284045 0 2.7187729216 -1.9507798805 -1.6003076611 0 4.7056251727 -0.6380171716 -2.0449241163 0 4.1929801443 -0.2529798013 2.1994096829 0 7.1491881633 -0.7540483658 -1.7393668538 0 6.6387987149 -0.3317019914 2.5019641668 0 8.1331125367 -0.5924078594 0.535309861