Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization bitertanol_RS CONF5 gas EM64L-G16RevC.01 1-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-2500181/Gau-32724.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2500181/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF5/opt-b3ly #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_RS CONF5 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 1.4016 0.9619 1.3938 1.3625 1.3387 1.4493 1.3428 1.3098 1.3082 1.3488 1.5492 1.5311 1.533 1.5309 1.5361 1.0958 1.0933 1.0913 1.089 1.0924 1.0912 1.0921 1.0892 1.0908 1.0914 1.0926 1.3907 1.3887 1.077 1.3808 1.0823 1.3879 1.0816 1.0786 1.3953 1.3905 1.4749 1.0827 1.0826 1.3944 1.3945 1.3857 1.083 1.3856 1.083 1.387 1.0821 1.387 1.0822 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 48 108.5284 120.5188 120.0045 109.6988 130.2691 102.6409 102.8968 113.5938 107.133 109.726 108.6938 109.1527 108.4027 113.406 109.9804 105.6702 115.6077 106.1047 105.1502 110.4717 107.7574 112.3699 110.8309 104.9706 110.4716 109.4762 113.0551 112.4622 107.168 106.2429 108.0828 110.3459 111.4632 111.9735 107.439 107.8271 107.5992 110.1833 112.7909 111.8013 106.6571 107.2198 107.9016 115.4332 124.7953 119.7712 109.9317 123.7028 126.3656 120.1158 119.4949 120.3859 119.2193 122.1988 118.5522 114.8309 121.8011 123.3677 117.5823 121.1552 121.2611 121.2924 118.9817 119.7076 122.0186 118.3697 119.579 120.8897 120.7718 118.3384 120.8573 119.564 119.5618 120.8597 119.5879 119.5314 120.2318 119.6786 120.0873 120.2286 119.6837 120.0845 119.484 120.2585 120.2574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65.4145 -65.7716 -178.777 -74.3172 164.4761 42.5433 -173.7536 6.0301 178.4035 0.1242 131.2848 -109.3512 9.9297 -50.8386 68.5254 -172.1937 -0.2816 179.7297 -178.3285 1.6828 0.0699 179.8958 0.2993 -179.7125 -0.2342 179.943 -60.779 67.5635 -176.3302 59.2626 -172.395 -56.2886 176.7455 -54.9121 61.1942 174.6614 -65.9464 56.8049 55.5081 174.9003 -62.3484 -62.547 56.8452 179.5965 178.8783 59.5874 -61.0081 -57.9966 -177.2875 62.117 60.5322 -58.7587 -179.3542 -169.1041 71.8367 -49.9775 65.8208 -53.2385 -175.0527 -52.4169 -171.4761 66.7097 52.5353 -68.4469 175.6364 -77.4796 161.5381 45.6214 165.8756 44.8933 -71.0233 179.7652 0.4416 -0.0302 -179.3538 -179.5703 2.4413 0.2047 -177.7838 -0.122 -178.5627 179.1955 0.7549 -0.2366 -178.1488 177.8256 -0.0866 0.0934 178.5229 179.6652 -1.9053 0.0875 177.9751 -179.4839 -1.5963 138.0421 -42.1215 -42.4018 137.4346 179.7231 -1.7804 -0.1173 178.3793 -179.8445 -1.516 -0.0039 178.3245 0.1376 179.5939 -178.359 1.0973 0.1056 179.453 -178.2239 1.1236 -0.0343 179.9941 -179.4884 0.54 -0.086 179.8855 -179.4308 0.5407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 713 A 688 A 1084 713 2137.3331833760 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= 1.03D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.01D-07 NBFU= 685 Berny optimization. local minimum Step number 16 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00218 0.00319 0.00340 0.00365 0.00377 0.00796 0.01044 0.01117 0.01722 0.01831 0.01841 0.02168 0.02176 0.02199 0.02218 0.02220 0.02226 0.02234 0.02236 0.02249 0.02251 0.02260 0.02263 0.02265 0.02270 0.02271 0.02291 0.02408 0.02607 0.02614 0.03600 0.03993 0.04457 0.04616 0.05063 0.05235 0.05311 0.05358 0.05490 0.05560 0.05616 0.05643 0.05652 0.05971 0.06521 0.07813 0.08708 0.14638 0.14931 0.15293 0.15506 0.15961 0.15990 0.15994 0.15995 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16014 0.16017 0.16033 0.16057 0.16164 0.16285 0.18284 0.19036 0.21035 0.21996 0.22001 0.22014 0.22758 0.23334 0.23407 0.23734 0.24044 0.24611 0.25000 0.25006 0.25359 0.28381 0.28988 0.29218 0.29777 0.30616 0.31867 0.34061 0.34148 0.34507 0.34542 0.34574 0.34653 0.34669 0.34694 0.34749 0.34919 0.35103 0.35354 0.35638 0.35648 0.35669 0.35676 0.35706 0.35733 0.35735 0.35756 0.35831 0.36188 0.36454 0.37433 0.40254 0.41778 0.43060 0.43097 0.43173 0.44045 0.46710 0.46876 0.47238 0.47253 0.47774 0.47893 0.48237 0.48266 0.48390 0.49986 0.53366 0.55089 0.55374 0.56323 0.61794 0.68283 -6.51735577e-08 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 2.69128 1.82316 2.67163 2.61039 2.57517 2.75914 2.55945 2.49657 2.49439 2.57497 2.94445 2.90907 2.91330 2.91142 2.91457 2.06680 2.05846 2.06663 2.06133 2.06700 2.06638 2.06850 2.06188 2.06573 2.06607 2.06891 2.63701 2.63409 2.03558 2.62193 2.04724 2.63521 2.04388 2.03956 2.65310 2.64399 2.80267 2.04824 2.04832 2.65088 2.65088 2.63132 2.04894 2.63134 2.04896 2.63478 2.04919 2.63477 2.04919 2.04851 1.87634 2.10264 2.09962 1.91110 2.27242 1.78796 1.79757 1.96486 1.86504 1.91678 1.90491 1.91118 1.89962 1.97078 1.90967 1.83623 2.01359 1.86902 1.85139 1.93758 1.86431 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-0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00004 -0.00006 -0.00007 -0.00007 -0.00008 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 2.69117 1.82317 2.67159 2.61026 2.57510 2.75920 2.55949 2.49660 2.49441 2.57501 2.94450 2.90908 2.91330 2.91138 2.91461 2.06681 2.05846 2.06664 2.06135 2.06699 2.06639 2.06850 2.06188 2.06573 2.06608 2.06892 2.63703 2.63413 2.03557 2.62193 2.04725 2.63521 2.04389 2.03956 2.65312 2.64400 2.80269 2.04824 2.04832 2.65089 2.65089 2.63133 2.04894 2.63135 2.04896 2.63479 2.04920 2.63478 2.04919 2.04851 1.87635 2.10269 2.09962 1.91113 2.27239 1.78797 1.79757 1.96476 1.86504 1.91680 1.90494 1.91120 1.89965 1.97075 1.90970 1.83634 2.01347 1.86905 1.85138 1.93758 1.86432 1.94901 1.94432 1.83176 1.93858 1.91199 1.95794 1.94695 1.88609 1.86954 1.88823 1.92357 1.93905 1.93787 1.88267 1.89443 1.88455 1.91711 1.96166 1.94663 1.86831 1.87781 1.88875 2.01057 2.17394 2.09867 1.92149 2.13896 2.22259 2.09265 2.07608 2.11435 2.07734 2.12024 2.08506 2.00662 2.12379 2.15278 2.05356 2.11396 2.11567 2.11591 2.07959 2.08729 2.12820 2.06908 2.08536 2.10979 2.11005 2.06335 2.11021 2.08459 2.08812 2.11016 2.08503 2.08769 2.09881 2.08891 2.09542 2.09886 2.08888 2.09540 2.08499 2.09911 2.09909 1.26795 -1.00012 -2.98260 -1.41208 2.74820 0.62555 -2.91378 0.23100 3.13129 -0.00073 2.09642 -2.11137 -0.01192 -1.05699 1.01841 3.11786 -0.00111 3.12292 -3.13188 -0.00786 0.00237 -3.14067 0.00236 -3.12060 -0.00304 3.14002 -1.05652 1.15759 -3.06965 1.03452 -3.03456 -0.97860 3.09231 -0.97677 1.07918 3.08267 -1.10597 1.01571 1.01488 3.10943 -1.05207 -1.06301 1.03154 -3.12996 -3.12527 1.07210 -1.02551 -0.99614 -3.08195 1.10362 1.08892 -0.99689 -3.09451 -2.94904 1.25611 -0.86869 1.16830 -0.90974 -3.03454 -0.91286 -2.99090 1.16748 0.87379 -1.24484 3.00303 -1.37087 2.79369 0.75837 2.84650 0.72787 -1.30745 3.13891 0.01261 -0.00572 -3.13202 -3.13465 0.04259 0.01029 -3.09567 -0.00234 -3.11385 3.12362 0.01211 -0.00708 -3.11294 3.09960 -0.00625 0.00550 3.11687 -3.13898 -0.02761 -0.00074 3.10479 -3.13944 -0.03391 2.43031 -0.71140 -0.71428 2.42720 3.14006 -0.02647 -0.00142 3.11523 3.14090 -0.02782 -0.00080 3.11367 0.00254 3.13379 -3.11406 0.01720 0.00191 3.13236 -3.11252 0.01794 -0.00141 3.14070 -3.13263 0.00948 -0.00079 3.14028 -3.13120 0.00987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001561 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.961327e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4242 0.9648 1.4138 1.3814 1.3627 1.4601 1.3544 1.3211 1.32 1.3626 1.5581 1.5394 1.5417 1.5407 1.5423 1.0937 1.0893 1.0936 1.0908 1.0938 1.0935 1.0946 1.0911 1.0931 1.0933 1.0948 1.3954 1.3939 1.0772 1.3875 1.0834 1.3945 1.0816 1.0793 1.404 1.3991 1.4831 1.0839 1.0839 1.4028 1.4028 1.3924 1.0842 1.3924 1.0843 1.3943 1.0844 1.3943 1.0844 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 48 107.5063 120.4723 120.2992 109.4981 130.1999 102.4427 102.9931 112.5782 106.8587 109.8232 109.1434 109.5023 108.8404 112.9175 109.4162 105.208 115.3705 107.0867 106.0766 111.0149 106.8174 111.6694 111.4009 104.9533 111.0724 109.5469 112.1831 111.5544 108.0657 107.1154 108.1862 110.2115 111.0996 111.0329 107.8698 108.5434 107.9761 109.8415 112.3958 111.5327 107.0457 107.5914 108.2184 115.1922 124.5601 120.2475 110.0945 122.5487 127.3479 119.8994 118.95 121.1447 119.0203 121.4835 119.4649 114.9713 121.6838 123.3448 117.6601 121.1211 121.2186 121.232 119.1525 119.5933 121.9381 118.5492 119.4814 120.8823 120.8976 118.2201 120.9063 119.4389 119.6394 120.9035 119.4637 119.6146 120.2533 119.6854 120.0587 120.2558 119.6837 120.0574 119.4607 120.2702 120.2691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.596 -57.3643 -170.9484 -80.8964 157.4712 35.8522 -166.9713 13.2085 179.4012 -0.0533 120.13 -120.9591 -0.6689 -60.5432 58.3676 178.6579 -0.055 178.9328 -179.4383 -0.4506 0.1465 -179.945 0.1339 -178.7927 -0.1803 179.913 -60.5363 66.328 -175.8714 59.2726 -173.8631 -56.0625 177.1725 -55.9632 61.8374 176.6198 -63.3707 58.194 58.1425 178.152 -60.2833 -60.9082 59.1013 -179.334 -179.0701 61.4219 -58.7623 -57.074 -176.582 63.2338 62.3875 -57.1205 -177.3047 -168.9685 71.9697 -49.7734 66.9317 -52.1302 -173.8733 -52.306 -171.3679 66.889 50.084 -71.3042 172.0796 -78.5323 160.0795 43.4633 163.1033 41.7152 -74.9011 179.8428 0.7186 -0.3287 -179.4529 -179.5989 2.4445 0.5895 -177.3671 -0.1335 -178.4096 178.9711 0.695 -0.4044 -178.3566 177.5941 -0.3581 0.3156 178.5843 -179.8496 -1.5809 -0.044 177.8896 -179.8787 -1.9451 139.2498 -40.7562 -40.9213 139.0727 179.9128 -1.5173 -0.0814 178.4885 179.9598 -1.5955 -0.046 178.3987 0.1458 179.5535 -178.4212 0.9864 0.1098 179.4712 -178.3326 1.0288 -0.081 179.9485 -179.4865 0.5431 -0.0455 179.9249 -179.4045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0525116872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.706289 0.000000 2.943083 2.335786 0.000000 4.124012 3.440749 1.338722 0.000000 4.276355 4.172759 2.170748 2.240242 0.000000 2.467732 3.135345 3.844505 4.634132 5.807127 0.000000 1.401615 2.368137 2.458281 3.407361 4.291608 1.549204 0.000000 2.407361 1.393782 1.449254 2.415145 3.589223 2.610860 1.536072 0.000000 3.041862 3.066894 4.610407 5.564848 6.608616 1.531069 2.577390 3.223298 0.000000 2.901008 4.484528 4.895984 5.652286 6.594404 1.533036 2.479824 3.897264 2.489772 0.000000 3.783028 3.781930 4.205019 4.597090 6.259217 1.530946 2.518902 3.025322 2.495200 2.485127 0.000000 4.056344 1.362526 3.013470 3.818689 4.620780 4.272083 3.653836 2.393298 4.007278 5.715352 4.617247 0.000000 3.092137 2.988535 1.342819 2.192541 1.308171 4.718202 3.198962 2.533637 5.391102 5.570680 5.348738 3.643299 0.000000 4.796009 2.327700 4.281243 5.167807 5.689409 5.077244 4.647997 3.623972 4.411895 6.457760 5.566899 1.390733 4.680144 0.000000 4.995966 2.438131 3.122169 3.431376 4.553859 5.015063 4.352060 2.866058 4.996525 6.499441 4.988881 1.388709 3.900653 2.404287 0.000000 4.714750 4.308034 2.067660 1.309805 1.348810 5.695041 4.314222 3.455170 6.627854 6.572961 5.811269 4.640100 2.078039 5.884178 4.251637 0.000000 6.841449 4.162445 5.398145 5.784103 6.512923 6.879972 6.424645 5.071451 6.392958 8.376176 6.930121 2.803283 5.886969 2.419617 2.430314 6.408433 0.000000 6.157714 3.605783 5.305693 5.994144 6.532620 6.330072 5.942800 4.788789 5.627308 7.755021 6.640928 2.401580 5.690177 1.380752 2.773091 6.645860 1.395269 0.000000 6.315986 3.676521 4.433911 4.598057 5.583807 6.281793 5.718250 4.249908 6.092380 7.791544 6.168920 2.395125 5.076944 2.756788 1.387930 5.271627 1.390529 2.382651 0.000000 8.311318 5.636932 6.780589 7.047226 7.729549 8.305353 7.892040 6.522683 7.763988 9.809953 8.272418 4.278145 7.222809 3.772524 3.782040 7.589565 1.474880 2.500268 2.497477 0.000000 9.185195 6.481788 7.470152 7.536493 8.486443 8.896578 8.588823 7.192425 8.425661 10.425811 8.630369 5.137279 8.065682 4.841524 4.389075 8.144383 2.496266 3.669600 3.037428 1.394420 0.000000 9.020400 6.444871 7.645316 8.013550 8.380535 9.262588 8.784025 7.460651 8.625173 10.726357 9.390051 5.131462 7.888675 4.375149 4.845187 8.418257 2.494867 3.034495 3.662507 1.394486 2.394791 0.000000 10.546896 7.844412 8.805924 8.828397 9.705593 10.268786 9.972549 8.571985 9.757186 11.796684 9.980977 6.492265 9.349981 6.104463 5.752482 9.368288 3.771047 4.843934 4.382618 2.417959 1.385663 2.767321 0.000000 10.403622 7.813897 8.955649 9.239998 9.614114 10.587315 10.141247 8.798548 9.929441 12.062920 10.644758 6.487666 9.198372 5.741049 6.108145 9.608528 3.770133 4.381729 4.837539 2.418025 2.767393 1.385640 2.396134 0.000000 11.104471 8.435814 9.479592 9.609722 10.223754 11.047861 10.682898 9.297201 10.446505 12.558832 10.916309 7.077331 9.865100 6.488798 6.495881 10.043890 4.274105 5.137516 5.134299 2.799230 2.404015 2.403967 1.387023 1.387035 0.000000 1.998737 3.264225 2.527650 3.151497 4.095261 2.131335 1.095787 2.107150 3.479406 2.618132 2.709147 4.465621 3.250103 5.585111 4.931866 3.974547 7.174913 6.831981 6.316547 8.624470 9.246593 9.563162 10.628044 10.904899 11.393275 0.000000 3.349989 2.073143 2.028385 2.410971 4.157316 2.774377 2.174772 1.093331 3.446587 4.153531 2.593349 2.628744 3.326853 3.931190 2.684638 3.667394 4.979365 4.920355 4.003761 6.365616 6.835486 7.453769 8.212319 8.734098 9.073909 2.514880 0.000000 4.000838 4.108615 5.624231 6.493562 7.650660 2.156220 3.508267 4.221445 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5.563079 4.082421 1.077181 4.961123 4.657286 3.157076 6.559526 6.129211 5.892016 7.956801 8.877429 8.578046 10.190970 9.931766 10.673112 3.268863 3.869976 6.286343 5.203254 4.994020 6.373650 5.396410 5.066805 6.580870 5.645440 5.530581 2.798822 0.000000 4.467453 2.525977 4.782212 5.743460 6.315294 4.831097 4.575936 3.921470 3.869023 6.049831 5.594379 2.141130 5.221312 1.083352 3.392099 6.526522 3.418521 2.157204 3.856562 4.670158 5.798298 5.089744 7.010200 6.435706 7.289332 5.616061 4.352463 4.617257 3.097847 3.644031 6.530449 6.862369 5.959811 6.221257 5.125356 6.377611 3.615856 4.974462 0.000000 4.975481 2.751141 2.675513 2.469489 4.160528 4.910397 4.168296 2.647250 5.136327 6.364173 4.730535 2.165056 3.730309 3.407328 1.081574 3.465684 3.412009 3.870100 2.144340 4.655234 5.070446 5.783085 6.413192 6.990972 7.267001 4.567991 2.247851 5.976195 4.380528 5.639252 7.057089 6.593725 6.781838 5.675298 3.952036 4.873179 4.870947 4.439506 4.294819 0.000000 5.914048 5.320042 3.133391 2.099544 2.153687 6.726172 5.412308 4.475200 7.650128 7.638146 6.668280 5.562894 3.140206 6.840307 4.962071 1.079290 7.098554 7.502900 5.860157 8.185808 8.577936 9.090803 9.755704 10.210967 10.518957 5.024801 4.526744 8.596735 7.360377 7.974569 8.596467 7.330771 7.917974 7.719780 6.418105 6.160919 6.321779 4.169576 7.462980 4.046724 0.000000 6.836800 4.480496 6.436607 7.038623 7.802741 6.922475 6.737424 5.755514 5.929759 8.272092 7.323186 3.386202 6.961523 2.136588 3.872868 7.793107 2.156128 1.083881 3.385385 2.725644 3.961069 2.817994 4.931323 4.069273 4.981182 7.714371 5.869822 6.481733 4.956652 5.913181 8.652311 9.063154 8.318609 7.876317 6.579629 8.103336 6.041690 6.924015 2.475874 4.953908 8.537510 0.000000 7.150274 4.584736 5.044179 4.734849 6.166698 6.949534 6.438152 4.946958 6.798283 8.475508 6.659399 3.378439 5.900279 3.856910 2.136410 5.468785 2.150630 3.385344 1.083924 2.720994 2.818288 3.954011 4.068779 4.925063 4.977710 6.958818 4.506713 7.485497 5.820031 7.287394 9.028051 8.831795 8.896645 7.426659 5.687581 6.953744 6.839294 6.524451 4.940063 2.444558 5.775368 4.288959 0.000000 8.898298 6.262587 7.210632 6.983423 8.544759 8.261760 8.131604 6.789010 7.803357 9.794657 7.816866 4.963023 8.158792 4.920334 4.064920 7.836389 2.717033 3.954773 2.813567 2.153718 1.084250 3.392304 2.146562 3.865582 3.395643 8.766561 6.225540 8.229587 6.735724 8.359655 10.125815 10.282585 10.285428 8.328469 6.747635 8.289131 8.471457 8.689052 5.897558 4.582942 8.132708 4.418140 2.423877 0.000000 8.665963 6.210304 7.667349 8.000642 8.569715 9.001096 8.577057 7.364511 8.186092 10.407042 9.299551 4.968465 8.038109 4.060061 4.930486 8.509418 2.717799 2.812730 3.949855 2.153992 3.392466 1.084262 3.865616 2.146316 3.395495 9.443330 7.438487 8.809882 7.192428 8.186015 10.881985 11.099013 10.458161 9.947505 8.468676 9.943093 7.931711 8.122202 4.602005 5.886167 9.044676 2.419820 4.409282 4.291971 0.000000 11.277680 8.612458 9.573301 9.292712 10.722572 10.683578 10.573146 9.221229 10.123369 12.209261 10.233287 7.266016 10.431549 6.997416 6.422171 10.024906 4.656571 5.792432 5.075561 3.409728 2.147165 3.865965 1.084387 3.393256 2.152781 11.223848 8.687002 10.482163 9.041130 10.629320 12.494470 12.728626 12.679970 10.678636 9.156731 10.719758 10.791909 10.944535 7.893973 6.947092 10.208888 5.902977 4.591342 2.465720 4.949994 0.000000 11.094076 8.573796 9.928794 10.089602 10.755887 11.259086 10.918196 9.654288 10.411128 12.699026 11.400438 7.269395 10.346639 6.416564 7.006303 10.573187 4.656735 5.075330 5.788308 3.409692 3.865901 2.147154 3.393240 1.084383 2.152760 11.760860 9.594705 10.930594 9.376237 10.482914 13.105308 13.392247 12.813687 11.975908 10.484278 12.041570 10.370819 10.507489 6.971183 7.874885 10.965801 4.589878 5.895384 4.949955 2.465304 4.292717 0.000000 12.227138 9.570732 10.737509 10.640744 11.692708 11.988263 11.776438 10.435847 11.247506 13.494321 11.809484 8.193591 11.377379 7.592013 7.599524 11.228500 5.382556 6.225546 6.223608 3.899445 3.399533 3.399553 2.154721 2.154706 1.084024 12.533756 10.120046 11.662338 10.161550 11.544219 13.822776 14.114862 13.797098 12.302919 10.785063 12.385571 11.605832 11.731380 8.332050 8.308106 11.474994 5.977724 5.974382 4.290825 4.290585 2.483868 2.483825 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969830 0.1017109 0.0901767 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.9251571010 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 -0.0526408279 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9004576591 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 -0.0520707736 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.4417326403 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 -0.0525208539 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.0437787217 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 -0.0525219583 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.0094677353 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 -0.0525260939 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.7261949885 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 -0.0524992699 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.5016124934 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 -0.0524719648 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.0861190249 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 -0.0524475595 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.0792293410 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 -0.0524755662 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.0444680663 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 -0.0524840088 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.0518927659 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 -0.0524944339 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.1201568700 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 -0.0525062411 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.1471416447 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 -0.0525137984 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.1707417381 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 -0.0525188460 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.1296539291 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 -0.0525182666 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.06D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.88D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.34670080932 -1090.60106075244 -0.254359943116 -1090.94004707913 -0.338986326698 -1090.72170834493 0.218338734202 -1090.99048739036 -0.268779045423 -1091.00786986274 -0.017382472382 -1091.00808549665 -0.000215633914 -1091.00809495873 -0.000009462081 -1091.00809596422 -0.000001005488 -1091.00809612328 -0.000000159064 -1091.00809613366 -0.000000010380 -1091.00809613543 -0.000000001763 -1091.00809613577 -0.000000000347 -1091.00809613596 -0.000000000190 -1091.00809613574 0.000000000228 -1091.00809613573 0.000000000007 -1091.00809614 16 1.086990689231e+03 -6.813080019757e+03 2.497800562701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.04549136e-01 -1.45195812e+00 2.58015235e-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 0.004329744 -0.000998860 0.011218354 0.006580724 0.007714899 0.007719556 0.000409286 0.010089056 0.003539206 -0.002128877 0.000076183 -0.019111160 0.000647629 -0.012821538 0.008774186 0.000173624 0.001775028 -0.001261030 0.001023113 -0.001807843 -0.010018444 0.003389435 0.001176100 -0.008345509 -0.003023487 0.003767109 0.002055732 0.005228216 0.001141108 0.000836254 -0.001166809 -0.000422021 -0.005298721 -0.006840877 0.000311379 -0.000985132 0.001203877 0.007991079 0.014986948 0.001344435 0.003378062 0.003967337 0.002603766 -0.004318661 -0.004004927 -0.000178634 -0.016605021 -0.006437284 -0.002433237 -0.000205557 -0.000384857 -0.001914271 0.003805957 0.003834625 -0.001408654 -0.003620040 -0.004103349 0.002771726 0.000020532 0.000272070 0.002205572 -0.000013225 -0.005376906 0.001031058 0.000120739 0.005709380 -0.001958153 -0.000188686 -0.004894901 -0.002906736 0.000095825 0.004386061 -0.005652920 -0.000086802 -0.000556332 -0.000376052 -0.000266704 0.001227227 -0.000077499 -0.000014752 0.001827041 0.000925302 0.001349256 -0.001073874 -0.001564129 -0.002283522 0.000235685 0.000347224 -0.000919128 0.001625514 -0.000061076 0.001500541 -0.000953156 0.000553859 -0.001571411 -0.000697820 -0.000718095 -0.000622984 0.001837477 0.000707754 0.001601040 -0.000361960 -0.001451803 -0.000139035 0.000309002 0.000806613 -0.001430626 -0.000216423 -0.002033207 0.000831749 0.000838152 0.000221131 0.001668185 -0.000936981 0.001672730 0.000064743 0.000152836 0.001081376 0.000502866 0.000557802 -0.000072623 -0.000510325 -0.000441330 -0.000770308 0.000449673 0.000485727 -0.000702348 -0.000520927 -0.000721797 0.000825343 -0.000130880 -0.000690141 0.000649981 0.000109680 0.000810582 -0.000728799 -0.000006075 -0.001486199 -0.000989994 -0.000016650 0.001309271 -0.001574933 -0.000019516 -0.000157791 0.019111160 0.004029167 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.01136298205 -1091.01138245412 -0.000019472067 -1091.01138205294 0.000000401183 -1091.01138285161 -0.000000798676 -1091.01138286579 -0.000000014172 -1091.01138287210 -0.000000006317 -1091.01138287276 -0.000000000652 -1091.01138287293 -0.000000000174 -1091.01138287283 0.000000000096 -1091.01138287279 0.000000000042 -1091.01138287 10 1.086341392270e+03 -6.786206401713e+03 2.484776490908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT172089.300S Thu Jul 1 22:55:51 2021 -4.44848560e-01 -1.34941912e+00 3.35833100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0113829 6.494E-9 1.383E-5 3.3279852,-6.9329817,3.6049965,6.9099713,-4.5225688,5.9216101 C01 [X(C20H23N3O2)] -0.4016984 1.3217716 -0.4724028 -0.000003865 0.000022278 -0.000044470 -0.000027465 -0.000015842 -0.000018851 -0.000030925 -0.000053460 -0.000035253 0.000011785 0.000045653 0.000001837 -0.000005118 -0.000011001 0.000017184 0.000001137 0.000018818 -0.000026011 0.000032816 -0.000024400 0.000058490 -0.000023847 0.000046711 0.000001284 -0.000002318 0.000000568 0.000010161 0.000004378 -0.000001242 0.000002149 -0.000000148 -0.000003014 0.000007667 0.000060019 0.000014970 0.000019584 0.000024962 0.000013342 0.000015119 -0.000009125 -0.000000224 -0.000001301 -0.000020524 -0.000006343 -0.000006168 -0.000000696 -0.000019925 -0.000001371 0.000001608 0.000001069 0.000000827 0.000001209 0.000002136 0.000002047 0.000004642 -0.000006550 -0.000005057 -0.000003338 -0.000000010 -0.000000897 0.000003193 0.000000482 -0.000004884 0.000000881 -0.000000455 0.000006748 -0.000001448 -0.000000353 -0.000002768 -0.000001385 0.000000216 0.000002008 -0.000001322 0.000000216 -0.000000416 -0.000005763 -0.000003691 -0.000005174 -0.000001540 -0.000000836 0.000001912 -0.000000416 0.000001019 -0.000001311 -0.000003891 -0.000005952 -0.000002019 0.000002307 -0.000003632 0.000000023 -0.000000357 0.000001137 -0.000000556 -0.000000405 -0.000001531 -0.000000814 -0.000002221 -0.000001166 0.000002741 0.000000928 0.000001939 0.000000377 -0.000001495 -0.000001121 0.000001612 0.000001365 -0.000001312 -0.000000438 -0.000008918 -0.000008889 0.000004945 -0.000002708 -0.000003320 -0.000000370 0.000000876 0.000001987 0.000000843 0.000006787 -0.000000635 0.000000770 -0.000000342 0.000002126 0.000000832 -0.000000558 0.000000125 0.000000395 -0.000000033 0.000000054 -0.000001004 0.000001853 -0.000000680 0.000000601 0.000001950 0.000000594 -0.000000468 -0.000000642 0.000000411 -0.000000654 -0.000000823 -0.000000218 0.000000346 -0.000001059 -0.000000048 -0.000000246 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-FLEROVIO PAULAPLA Optimization bitertanol_RS CONF5 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_RS CONF5 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_RS/gas/CONF5/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 1.4242 0.9648 1.4138 1.3814 1.3627 1.4601 1.3544 1.3211 1.32 1.3626 1.5581 1.5394 1.5417 1.5407 1.5423 1.0937 1.0893 1.0936 1.0908 1.0938 1.0935 1.0946 1.0911 1.0931 1.0933 1.0948 1.3954 1.3939 1.0772 1.3875 1.0834 1.3945 1.0816 1.0793 1.404 1.3991 1.4831 1.0839 1.0839 1.4028 1.4028 1.3924 1.0842 1.3924 1.0843 1.3943 1.0844 1.3943 1.0844 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 48 107.5063 120.4723 120.2992 109.4981 130.1999 102.4427 102.9931 112.5782 106.8587 109.8232 109.1434 109.5023 108.8404 112.9175 109.4162 105.208 115.3705 107.0867 106.0766 111.0149 106.8174 111.6694 111.4009 104.9533 111.0724 109.5469 112.1831 111.5544 108.0657 107.1154 108.1862 110.2115 111.0996 111.0329 107.8698 108.5434 107.9761 109.8415 112.3958 111.5327 107.0457 107.5914 108.2184 115.1922 124.5601 120.2475 110.0945 122.5487 127.3479 119.8994 118.95 121.1447 119.0203 121.4835 119.4649 114.9713 121.6838 123.3448 117.6601 121.1211 121.2186 121.232 119.1525 119.5933 121.9381 118.5492 119.4814 120.8823 120.8976 118.2201 120.9063 119.4389 119.6394 120.9035 119.4637 119.6146 120.2533 119.6854 120.0587 120.2558 119.6837 120.0574 119.4607 120.2702 120.2691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.596 -57.3643 -170.9484 -80.8964 157.4712 35.8522 -166.9713 13.2085 179.4012 -0.0533 120.13 -120.9591 -0.6689 -60.5432 58.3676 178.6579 -0.055 178.9328 -179.4383 -0.4506 0.1465 -179.945 0.1339 -178.7927 -0.1803 179.913 -60.5363 66.328 -175.8714 59.2726 -173.8631 -56.0625 177.1725 -55.9632 61.8374 176.6198 -63.3707 58.194 58.1425 178.152 -60.2833 -60.9082 59.1013 -179.334 -179.0701 61.4219 -58.7623 -57.074 -176.582 63.2338 62.3875 -57.1205 -177.3047 -168.9685 71.9697 -49.7734 66.9317 -52.1302 -173.8733 -52.306 -171.3679 66.889 50.084 -71.3042 172.0796 -78.5323 160.0795 43.4633 163.1033 41.7152 -74.9011 179.8428 0.7186 -0.3287 -179.4529 -179.5989 2.4445 0.5895 -177.3671 -0.1335 -178.4096 178.9711 0.695 -0.4044 -178.3566 177.5941 -0.3581 0.3156 178.5843 -179.8496 -1.5809 -0.044 177.8896 -179.8787 -1.9451 139.2498 -40.7562 -40.9213 139.0727 179.9128 -1.5173 -0.0814 178.4885 179.9598 -1.5955 -0.046 178.3987 0.1458 179.5535 -178.4212 0.9864 0.1098 179.4712 -178.3326 1.0288 -0.081 179.9485 -179.4865 0.5431 -0.0455 179.9249 -179.4045 0.5659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00152 0.00303 0.00320 0.00366 0.00387 0.00551 0.00663 0.00750 0.01070 0.01494 0.01609 0.01710 0.01730 0.01770 0.01803 0.02123 0.02185 0.02298 0.02334 0.02353 0.02458 0.02481 0.02607 0.02623 0.02779 0.02796 0.02867 0.02887 0.03206 0.03691 0.04314 0.04489 0.04523 0.04531 0.04628 0.04694 0.04718 0.04724 0.05056 0.05124 0.05644 0.05789 0.06286 0.06998 0.07182 0.07221 0.08170 0.10752 0.11010 0.11137 0.11585 0.11632 0.11828 0.11886 0.11942 0.12048 0.12127 0.12261 0.12570 0.12696 0.12914 0.13250 0.14038 0.14214 0.14460 0.14786 0.15668 0.16130 0.16704 0.17563 0.17695 0.18252 0.18462 0.18608 0.19368 0.19473 0.19513 0.19555 0.19623 0.20958 0.20968 0.21430 0.22836 0.23122 0.23841 0.25566 0.27097 0.27247 0.27629 0.28353 0.29388 0.29712 0.30758 0.31470 0.32616 0.32763 0.32918 0.33065 0.33124 0.33174 0.33449 0.33479 0.34003 0.34034 0.34173 0.34357 0.35155 0.35289 0.35500 0.35526 0.35619 0.35725 0.35744 0.35886 0.36028 0.36049 0.36159 0.36752 0.36981 0.37534 0.38269 0.40375 0.41008 0.41193 0.41341 0.42834 0.45580 0.45929 0.45967 0.46202 0.46587 0.50058 0.50342 0.51016 0.52180 0.57057 0.60250 Angle between quadratic step and forces= 77.79 degrees. 1 2 0.00100633 0.00000056 0.00000036 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 2.69128 1.82316 2.67163 2.61039 2.57517 2.75914 2.55945 2.49657 2.49439 2.57497 2.94445 2.90907 2.91330 2.91142 2.91457 2.06680 2.05846 2.06663 2.06133 2.06700 2.06638 2.06850 2.06188 2.06573 2.06607 2.06891 2.63701 2.63409 2.03558 2.62193 2.04724 2.63521 2.04388 2.03956 2.65310 2.64399 2.80267 2.04824 2.04832 2.65088 2.65088 2.63132 2.04894 2.63134 2.04896 2.63478 2.04919 2.63477 2.04919 2.04851 1.87634 2.10264 2.09962 1.91110 2.27242 1.78796 1.79757 1.96486 1.86504 1.91678 1.90491 1.91118 1.89962 1.97078 1.90967 1.83623 2.01359 1.86902 1.85139 1.93758 1.86431 1.94900 1.94431 1.83178 1.93858 1.91195 1.95797 1.94699 1.88610 1.86952 1.88821 1.92355 1.93905 1.93789 1.88268 1.89444 1.88454 1.91710 1.96168 1.94661 1.86830 1.87782 1.88877 2.01048 2.17398 2.09871 1.92151 2.13888 2.22264 2.09264 2.07607 2.11437 2.07730 2.12029 2.08506 2.00663 2.12378 2.15277 2.05356 2.11396 2.11566 2.11590 2.07960 2.08730 2.12822 2.06907 2.08534 2.10979 2.11006 2.06333 2.11021 2.08460 2.08810 2.11016 2.08503 2.08767 2.09882 2.08890 2.09542 2.09886 2.08887 2.09540 2.08498 2.09911 2.09909 1.26704 -1.00120 -2.98361 -1.41191 2.74839 0.62574 -2.91420 0.23053 3.13114 -0.00093 2.09666 -2.11114 -0.01167 -1.05668 1.01871 3.11817 -0.00096 3.12297 -3.13179 -0.00786 0.00256 -3.14063 0.00234 -3.12052 -0.00315 3.14007 -1.05656 1.15764 -3.06953 1.03450 -3.03448 -0.97848 3.09224 -0.97674 1.07927 3.08260 -1.10603 1.01568 1.01478 3.10934 -1.05214 -1.06305 1.03151 -3.12997 -3.12536 1.07202 -1.02560 -0.99613 -3.08194 1.10364 1.08887 -0.99694 -3.09455 -2.94906 1.25611 -0.86871 1.16818 -0.90984 -3.03466 -0.91291 -2.99093 1.16743 0.87413 -1.24449 3.00336 -1.37065 2.79391 0.75858 2.84669 0.72807 -1.30727 3.13885 0.01254 -0.00574 -3.13204 -3.13459 0.04266 0.01029 -3.09564 -0.00233 -3.11384 3.12363 0.01213 -0.00706 -3.11291 3.09960 -0.00625 0.00551 3.11688 -3.13897 -0.02759 -0.00077 3.10476 -3.13948 -0.03395 2.43037 -0.71133 -0.71421 2.42728 3.14007 -0.02648 -0.00142 3.11521 3.14089 -0.02785 -0.00080 3.11364 0.00255 3.13380 -3.11404 0.01722 0.00192 3.13236 -3.11249 0.01796 -0.00141 3.14069 -3.13263 0.00948 -0.00079 3.14028 -3.13120 0.00988 -0.00004 0.00000 -0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00002 -0.00006 -0.00012 -0.00014 0.00012 0.00003 0.00007 0.00003 0.00002 0.00009 -0.00001 -0.00001 -0.00005 0.00009 -0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00007 0.00006 -0.00013 -0.00000 -0.00001 -0.00016 -0.00000 -0.00000 0.00006 0.00008 0.00002 -0.00003 0.00002 0.00016 -0.00019 0.00003 0.00004 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00008 0.00005 -0.00004 -0.00006 -0.00002 0.00008 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00010 -0.00007 -0.00003 -0.00003 0.00004 -0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00007 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00173 0.00200 0.00186 -0.00036 -0.00031 -0.00039 0.00077 0.00085 -0.00006 0.00012 0.00010 0.00004 0.00013 -0.00013 -0.00019 -0.00010 -0.00015 0.00001 0.00006 0.00022 -0.00006 -0.00006 0.00011 -0.00006 -0.00003 -0.00003 -0.00067 -0.00083 -0.00087 -0.00068 -0.00084 -0.00088 -0.00066 -0.00082 -0.00086 -0.00015 -0.00016 -0.00024 -0.00009 -0.00011 -0.00018 -0.00020 -0.00022 -0.00029 -0.00012 -0.00012 -0.00010 -0.00027 -0.00027 -0.00026 -0.00013 -0.00013 -0.00011 -0.00025 -0.00025 -0.00025 -0.00011 -0.00011 -0.00011 -0.00024 -0.00024 -0.00024 -0.00102 -0.00093 -0.00098 -0.00084 -0.00075 -0.00080 -0.00080 -0.00071 -0.00077 0.00011 0.00013 0.00003 0.00005 -0.00010 -0.00014 -0.00001 -0.00005 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00002 -0.00006 -0.00012 -0.00014 0.00012 0.00003 0.00007 0.00003 0.00002 0.00009 -0.00001 -0.00001 -0.00005 0.00009 -0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.06D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.88D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 705 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01138287285 -1091.01138287 1 1.086341393062e+03 -6.786206397134e+03 2.484776485537e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 1840250880 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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 71.55% 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= 5.36D-14 1.00D-09 XBig12= 3.50D+02 1.21D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 7.12D+01 1.35D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 6.65D-01 7.39D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 2.47D-03 3.81D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 6.25D-06 2.01D-04. 125 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 9.07D-09 9.31D-06. 41 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.20D-11 2.52D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.56D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 889 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.466 3.763 223.432 -8.307 12.728 228.194 457.359 9.014 330.838 -17.982 33.219 404.379 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT141697.600S Fri Jul 2 03:51:11 2021 -4.44848440e-01 -1.34941838e+00 3.35832373e-01 3.55466168e+02 3.76320546e+00 2.23431944e+02 -8.30666023e+00 1.27276006e+01 2.28193607e+02 -3.2991 -1.6438 -0.0007 -0.0005 -0.0003 1.8124 10.9443 25.5432 30.6061 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 2-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_RS/gas/CONF5/opt-b #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_RS CONF5 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 2124.1296539291 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 -0.0525182666 0.000000 2.680004 0.000000 2.996082 2.368766 0.000000 4.281447 3.425158 1.362722 0.000000 4.341154 4.243338 2.192078 2.263198 0.000000 2.486813 3.148798 3.866675 4.749452 5.832991 0.000000 1.424165 2.374707 2.480725 3.539885 4.313480 1.558133 0.000000 2.422269 1.413767 1.460076 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5.070446 5.783085 6.413192 6.990972 7.267001 4.567991 2.247851 5.976195 4.380528 5.639252 7.057089 6.593725 6.781838 5.675298 3.952036 4.873179 4.870947 4.439506 4.294819 0.000000 5.914048 5.320042 3.133391 2.099544 2.153687 6.726172 5.412308 4.475200 7.650128 7.638146 6.668280 5.562894 3.140206 6.840307 4.962071 1.079290 7.098554 7.502900 5.860157 8.185808 8.577936 9.090803 9.755704 10.210967 10.518957 5.024801 4.526744 8.596735 7.360377 7.974569 8.596467 7.330771 7.917974 7.719780 6.418105 6.160919 6.321779 4.169576 7.462980 4.046724 0.000000 6.836800 4.480496 6.436607 7.038623 7.802741 6.922475 6.737424 5.755514 5.929759 8.272092 7.323186 3.386202 6.961523 2.136588 3.872868 7.793107 2.156128 1.083881 3.385385 2.725644 3.961069 2.817994 4.931323 4.069273 4.981182 7.714371 5.869822 6.481733 4.956652 5.913181 8.652311 9.063154 8.318609 7.876317 6.579629 8.103336 6.041690 6.924015 2.475874 4.953908 8.537510 0.000000 7.150274 4.584736 5.044179 4.734849 6.166698 6.949534 6.438152 4.946958 6.798283 8.475508 6.659399 3.378439 5.900279 3.856910 2.136410 5.468785 2.150630 3.385344 1.083924 2.720994 2.818288 3.954011 4.068779 4.925063 4.977710 6.958818 4.506713 7.485497 5.820031 7.287394 9.028051 8.831795 8.896645 7.426659 5.687581 6.953744 6.839294 6.524451 4.940063 2.444558 5.775368 4.288959 0.000000 8.898298 6.262587 7.210632 6.983423 8.544759 8.261760 8.131604 6.789010 7.803357 9.794657 7.816866 4.963023 8.158792 4.920334 4.064920 7.836389 2.717033 3.954773 2.813567 2.153718 1.084250 3.392304 2.146562 3.865582 3.395643 8.766561 6.225540 8.229587 6.735724 8.359655 10.125815 10.282585 10.285428 8.328469 6.747635 8.289131 8.471457 8.689052 5.897558 4.582942 8.132708 4.418140 2.423877 0.000000 8.665963 6.210304 7.667349 8.000642 8.569715 9.001096 8.577057 7.364511 8.186092 10.407042 9.299551 4.968465 8.038109 4.060061 4.930486 8.509418 2.717799 2.812730 3.949855 2.153992 3.392466 1.084262 3.865616 2.146316 3.395495 9.443330 7.438487 8.809882 7.192428 8.186015 10.881985 11.099013 10.458161 9.947505 8.468676 9.943093 7.931711 8.122202 4.602005 5.886167 9.044676 2.419820 4.409282 4.291971 0.000000 11.277680 8.612458 9.573301 9.292712 10.722572 10.683578 10.573146 9.221229 10.123369 12.209261 10.233287 7.266016 10.431549 6.997416 6.422171 10.024906 4.656571 5.792432 5.075561 3.409728 2.147165 3.865965 1.084387 3.393256 2.152781 11.223848 8.687002 10.482163 9.041130 10.629320 12.494470 12.728626 12.679970 10.678636 9.156731 10.719758 10.791909 10.944535 7.893973 6.947092 10.208888 5.902977 4.591342 2.465720 4.949994 0.000000 11.094076 8.573796 9.928794 10.089602 10.755887 11.259086 10.918196 9.654288 10.411128 12.699026 11.400438 7.269395 10.346639 6.416564 7.006303 10.573187 4.656735 5.075330 5.788308 3.409692 3.865901 2.147154 3.393240 1.084383 2.152760 11.760860 9.594705 10.930594 9.376237 10.482914 13.105308 13.392247 12.813687 11.975908 10.484278 12.041570 10.370819 10.507489 6.971183 7.874885 10.965801 4.589878 5.895384 4.949955 2.465304 4.292717 0.000000 12.227138 9.570732 10.737509 10.640744 11.692708 11.988263 11.776438 10.435847 11.247506 13.494321 11.809484 8.193591 11.377379 7.592013 7.599524 11.228500 5.382556 6.225546 6.223608 3.899445 3.399533 3.399553 2.154721 2.154706 1.084024 12.533756 10.120046 11.662338 10.161550 11.544219 13.822776 14.114862 13.797098 12.302919 10.785063 12.385571 11.605832 11.731380 8.332050 8.308106 11.474994 5.977724 5.974382 4.290825 4.290585 2.483868 2.483825 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969830 0.1017109 0.0901767 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.06D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.88D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 705 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01138287280 -1091.01138287 1 1.086341391568e+03 -6.786206397976e+03 2.484776487872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT599.500S Fri Jul 2 03:52:28 2021 GINC-FLEROVIO PAULAPLA 02-Jul-2021 0 Wavefunction bitertanol_RS CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0113829 RMSD=5.562e-09 Dipole=-0.4016984,1.3217722,-0.4724038 Quadrupole=3.3279777,-6.9329821,3.6050044,6.9099761,-4.5225724,5.9216146 PG=C01 [X(C20H23N3O2)] 0 3.9649530908 0.4195291851 1.4180917361 0 1.3836304607 0.3014370528 0.7072815282 0 2.3877338529 -1.7523639302 0.0870150163 0 2.0706964528 -2.6512115138 -0.8869309435 0 2.714620058 -3.7168898699 1.0029779275 0 3.8095352235 1.7630979758 -0.6687500653 0 3.6578489571 0.3777366685 0.0280603707 0 2.2970155637 -0.318975416 -0.1756410056 0 2.875874099 2.8309437453 -0.0706010525 0 5.2735765215 2.2043908097 -0.4724452361 0 3.5302889957 1.6225003255 -2.177350623 0 0.0253243554 0.2472756923 0.4618643921 0 2.769886516 -2.4137119527 1.2054906023 0 -0.7514823869 1.1194869412 1.2254645722 0 -0.5773357216 -0.6003489475 -0.4661938489 0 2.2854881536 -3.808532241 -0.2870501911 0 -2.7643773727 0.3142490376 0.1227191872 0 -2.1282365262 1.1483419707 1.0558445665 0 -1.961778275 -0.553024763 -0.6264557951 0 -4.2359028162 0.3494772491 -0.0589115919 0 -4.8054027903 0.2749898095 -1.338727063 0 -5.0954855478 0.4580369993 1.0443261266 0 -6.1869470752 0.3062064954 -1.5096998736 0 -6.477041835 0.4919579969 0.873880428 0 -7.0293006288 0.4157097769 -0.4040683499 0 4.4071265942 -0.2867960643 -0.4114497386 0 1.969459191 -0.243260593 -1.2117530284 0 3.0650253747 3.7940167037 -0.5529894122 0 1.8229981856 2.5830355067 -0.2115125069 0 3.0543343445 2.9666000852 0.9999914085 0 5.4372462101 3.1843495465 -0.9291720374 0 5.9647203219 1.4961340779 -0.9402524815 0 5.524241126 2.2693305213 0.5874822633 0 3.824042652 2.538807761 -2.6960379178 0 2.4707091857 1.4587059099 -2.3913605389 0 4.0997448773 0.7968001454 -2.6161786859 0 3.2420029147 0.8796132146 1.8613241659 0 3.082799791 -1.9043317044 2.1015574469 0 -0.2603790501 1.7753969476 1.9341614739 0 0.0003943443 -1.3135638265 -1.0383440373 0 2.1267271269 -4.7479559508 -0.7941449581 0 -2.7172167356 1.8487530286 1.6366416487 0 -2.4253306706 -1.2342945167 -1.3306451661 0 -4.1588527171 0.2155152455 -2.2070782519 0 -4.6780493676 0.4906897308 2.0444780545 0 -6.6057526587 0.2546217843 -2.5086169548 0 -7.1234265156 0.5676023237 1.7412623532 0 -8.1048591841 0.440875289 -0.536919958 Gaussian 16 2-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF5/opt-b #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_RS CONF5 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 2124.1296539291 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 -0.0525182666 0.000000 2.680004 0.000000 2.996082 2.368766 0.000000 4.281447 3.425158 1.362722 0.000000 4.341154 4.243338 2.192078 2.263198 0.000000 2.486813 3.148798 3.866675 4.749452 5.832991 0.000000 1.424165 2.374707 2.480725 3.539885 4.313480 1.558133 0.000000 2.422269 1.413767 1.460076 2.448771 3.620685 2.620287 1.542326 0.000000 3.035987 3.038140 4.611923 5.600780 6.637221 1.539415 2.576712 3.204388 0.000000 2.910731 4.488281 4.929198 5.831562 6.617152 1.541652 2.489527 3.913488 2.510582 0.000000 3.816186 3.830725 4.221669 4.696829 6.268085 1.540656 2.535655 3.049120 2.515350 2.506861 0.000000 4.057674 1.381361 3.117699 3.795263 4.820760 4.230397 3.660661 2.426445 3.883876 5.678678 4.597986 0.000000 3.082311 3.089005 1.354404 2.218896 1.319977 4.694613 3.157056 2.553244 5.398709 5.514599 5.320981 3.894414 0.000000 4.771982 2.344446 4.404347 5.161887 5.954318 4.980478 4.628841 3.650426 4.215043 6.353050 5.492335 1.395445 4.988380 0.000000 5.022258 2.456756 3.228748 3.375668 4.765319 4.987138 4.374669 2.902669 4.884150 6.488434 4.974103 1.393901 4.157729 2.418651 0.000000 4.858458 4.323643 2.092417 1.321130 1.362617 5.788910 4.416731 3.491354 6.669186 6.717015 5.883781 4.703062 2.099486 5.982998 4.303521 0.000000 6.853682 4.189015 5.551253 5.761188 6.858888 6.778046 6.423238 5.109569 6.179285 8.278621 6.828226 2.811039 6.264363 2.432324 2.442634 6.531951 0.000000 6.147304 3.629319 5.454055 5.986821 6.864877 6.213637 5.926969 4.822078 5.398254 7.631366 6.534316 2.408850 6.058237 1.387464 2.789232 6.771627 1.403962 0.000000 6.344461 3.701448 4.567900 4.553140 5.876546 6.218864 5.733665 4.288979 5.929848 7.744509 6.107453 2.402811 5.404335 2.773395 1.394491 5.362163 1.399140 2.398435 0.000000 8.333096 5.671729 6.950654 7.032990 8.122359 8.191416 7.894281 6.568065 7.532276 9.697521 8.149976 4.294148 7.636427 3.792588 3.801731 7.737547 1.483111 2.514582 2.511625 0.000000 9.194568 6.518511 7.608161 7.486489 8.830030 8.768152 8.573523 7.221489 8.194087 10.298488 8.485448 5.155465 8.431321 4.870577 4.405007 8.249964 2.510608 3.696476 3.046168 1.402785 0.000000 9.068227 6.489766 7.861354 8.046822 8.856042 9.161725 8.812497 7.532672 8.391443 10.623926 9.281119 5.158137 8.374783 4.397805 4.880116 8.628728 2.510797 3.046510 3.692408 1.402783 2.407612 0.000000 10.566262 7.888515 8.961717 8.793341 10.086464 10.137031 9.964428 8.610934 9.517354 11.662873 9.828686 6.517887 9.746542 6.138960 5.777412 9.497795 3.791944 4.874868 4.401187 2.431714 1.392433 2.781616 0.000000 10.456418 7.864746 9.178256 9.275980 10.110278 10.478987 10.170765 8.873736 9.687102 11.950818 10.523061 6.519999 9.698380 5.770566 6.147802 9.829746 3.792058 4.401824 4.871407 2.431688 2.781561 1.392444 2.408343 0.000000 11.144232 8.486788 9.675859 9.615046 10.677179 10.925469 10.695950 9.357997 10.200835 12.432411 10.775240 7.109567 10.325714 6.523931 6.531775 10.228548 4.298531 5.166094 5.164076 2.815420 2.416425 2.416460 1.394264 1.394258 0.000000 2.010382 3.277058 2.544465 3.357893 4.078079 2.150671 1.093705 2.123490 3.490160 2.638270 2.744570 4.499789 3.133500 5.591812 4.994615 4.113326 7.216444 6.850076 6.378092 8.673585 9.276106 9.642287 10.667343 10.987432 11.457986 0.000000 3.367101 2.079083 2.034489 2.431869 4.186454 2.776006 2.184819 1.089291 3.402139 4.177890 2.617180 2.611758 3.345835 3.898799 2.677599 3.696770 4.949832 4.885659 3.986622 6.339314 6.795841 7.449507 8.180321 8.731197 9.058933 2.566048 0.000000 4.010261 4.075964 5.624115 6.530021 7.678381 2.166178 3.515683 4.201064 1.093612 2.722333 2.751455 4.780071 6.458735 4.988160 5.708308 7.647036 6.822558 6.046314 6.646121 8.087801 8.657053 8.959582 9.933736 10.197578 10.645682 4.298174 4.234837 0.000000 3.453164 2.498583 4.382206 5.283454 6.477580 2.197201 2.878787 2.940688 1.090808 3.481084 2.775246 3.023382 5.279392 3.291630 3.995047 6.408724 5.128656 4.390535 4.932706 6.459284 7.108684 7.345622 8.427839 8.627940 9.115787 3.866992 3.001646 1.767969 0.000000 2.737080 3.159118 4.852474 6.007314 6.692119 2.191676 2.830388 3.570805 1.093809 2.770211 3.482620 4.105997 5.391744 4.236379 5.297344 6.939021 6.454609 5.492561 6.339911 7.817811 8.630750 8.527275 9.938688 9.848192 10.495624 3.795629 4.046229 1.759682 1.769478 0.000000 3.914272 5.236503 5.890951 6.737152 7.666355 2.176515 3.458269 4.764677 2.724457 1.093484 2.762935 6.312708 6.558192 6.870697 7.121340 7.697161 8.752747 8.082212 8.294888 10.117493 10.655701 11.057392 11.989270 12.347074 12.781075 3.657600 4.884046 2.478031 3.733551 3.073655 0.000000 3.274131 5.012789 4.939924 5.689177 6.443207 2.188563 2.740456 4.163089 3.475483 1.094601 2.733649 6.229125 5.486171 7.066794 6.886107 6.488675 8.872649 8.342740 8.193101 10.302635 10.846452 11.284695 12.223061 12.613362 13.049881 2.425813 4.365927 3.720009 4.343533 3.794359 1.768735 0.000000 2.557940 4.586024 5.124663 6.189717 6.625816 2.185088 2.715603 4.206741 2.786096 1.091099 3.469659 5.860254 5.468024 6.412010 6.824554 6.942243 8.528748 7.748315 8.091960 9.968153 10.695290 10.782768 12.058356 12.135562 12.728334 2.963038 4.710290 3.110158 3.799474 2.599382 1.773434 1.768001 0.000000 4.630039 4.748055 5.312487 5.769176 7.351686 2.170676 3.481172 4.105014 2.806650 2.675322 1.093136 5.445524 6.392231 6.190968 5.847960 6.961257 7.503421 7.172144 6.878831 8.758443 9.024106 9.893327 10.325300 11.092622 11.294057 3.680131 3.658208 2.596982 3.190455 3.799485 2.478097 2.958454 3.707398 0.000000 4.221917 3.481752 4.057117 4.394854 6.194176 2.202838 2.903686 2.846003 2.726375 3.477693 1.093315 3.948210 5.293625 4.855822 4.151693 5.675053 5.919165 5.755854 5.177731 7.186748 7.446545 8.369742 8.778416 9.573852 9.761524 3.273612 2.130590 3.030923 2.536806 3.757077 3.730440 3.783547 4.342197 1.758113 0.000000 4.054114 4.320654 4.091024 4.358454 5.948972 2.193270 2.713464 3.232803 3.480742 2.820423 1.094820 5.135877 5.165372 6.196512 5.333811 5.470416 7.406119 7.238445 6.520973 8.730563 9.011427 9.902844 10.357655 11.141897 11.353163 2.475781 2.755405 3.782949 3.762530 4.344836 3.214855 2.603062 3.802759 1.765497 1.772687 0.000000 0.964774 2.262664 3.287134 4.625104 4.705606 2.739327 1.945678 2.545357 2.770212 3.365829 4.116538 3.564458 3.391018 4.050899 4.711154 5.244916 6.278454 5.436955 5.943134 7.738697 8.681396 8.388023 10.029840 9.776766 10.528385 2.807762 3.510558 3.788665 3.035107 2.265530 4.232939 3.955012 2.960169 4.884797 4.360685 4.559672 0.000000 2.577916 3.113936 2.136491 3.242414 2.151232 4.653256 3.136544 2.883825 5.213821 5.320394 5.563079 4.082421 1.077181 4.961123 4.657286 3.157076 6.559526 6.129211 5.892016 7.956801 8.877429 8.578046 10.190970 9.931766 10.673112 3.268863 3.869976 6.286343 5.203254 4.994020 6.373650 5.396410 5.066805 6.580870 5.645440 5.530581 2.798822 0.000000 4.467453 2.525977 4.782212 5.743460 6.315294 4.831097 4.575936 3.921470 3.869023 6.049831 5.594379 2.141130 5.221312 1.083352 3.392099 6.526522 3.418521 2.157204 3.856562 4.670158 5.798298 5.089744 7.010200 6.435706 7.289332 5.616061 4.352463 4.617257 3.097847 3.644031 6.530449 6.862369 5.959811 6.221257 5.125356 6.377611 3.615856 4.974462 0.000000 4.975481 2.751141 2.675513 2.469489 4.160528 4.910397 4.168296 2.647250 5.136327 6.364173 4.730535 2.165056 3.730309 3.407328 1.081574 3.465684 3.412009 3.870100 2.144340 4.655234 5.070446 5.783085 6.413192 6.990972 7.267001 4.567991 2.247851 5.976195 4.380528 5.639252 7.057089 6.593725 6.781838 5.675298 3.952036 4.873179 4.870947 4.439506 4.294819 0.000000 5.914048 5.320042 3.133391 2.099544 2.153687 6.726172 5.412308 4.475200 7.650128 7.638146 6.668280 5.562894 3.140206 6.840307 4.962071 1.079290 7.098554 7.502900 5.860157 8.185808 8.577936 9.090803 9.755704 10.210967 10.518957 5.024801 4.526744 8.596735 7.360377 7.974569 8.596467 7.330771 7.917974 7.719780 6.418105 6.160919 6.321779 4.169576 7.462980 4.046724 0.000000 6.836800 4.480496 6.436607 7.038623 7.802741 6.922475 6.737424 5.755514 5.929759 8.272092 7.323186 3.386202 6.961523 2.136588 3.872868 7.793107 2.156128 1.083881 3.385385 2.725644 3.961069 2.817994 4.931323 4.069273 4.981182 7.714371 5.869822 6.481733 4.956652 5.913181 8.652311 9.063154 8.318609 7.876317 6.579629 8.103336 6.041690 6.924015 2.475874 4.953908 8.537510 0.000000 7.150274 4.584736 5.044179 4.734849 6.166698 6.949534 6.438152 4.946958 6.798283 8.475508 6.659399 3.378439 5.900279 3.856910 2.136410 5.468785 2.150630 3.385344 1.083924 2.720994 2.818288 3.954011 4.068779 4.925063 4.977710 6.958818 4.506713 7.485497 5.820031 7.287394 9.028051 8.831795 8.896645 7.426659 5.687581 6.953744 6.839294 6.524451 4.940063 2.444558 5.775368 4.288959 0.000000 8.898298 6.262587 7.210632 6.983423 8.544759 8.261760 8.131604 6.789010 7.803357 9.794657 7.816866 4.963023 8.158792 4.920334 4.064920 7.836389 2.717033 3.954773 2.813567 2.153718 1.084250 3.392304 2.146562 3.865582 3.395643 8.766561 6.225540 8.229587 6.735724 8.359655 10.125815 10.282585 10.285428 8.328469 6.747635 8.289131 8.471457 8.689052 5.897558 4.582942 8.132708 4.418140 2.423877 0.000000 8.665963 6.210304 7.667349 8.000642 8.569715 9.001096 8.577057 7.364511 8.186092 10.407042 9.299551 4.968465 8.038109 4.060061 4.930486 8.509418 2.717799 2.812730 3.949855 2.153992 3.392466 1.084262 3.865616 2.146316 3.395495 9.443330 7.438487 8.809882 7.192428 8.186015 10.881985 11.099013 10.458161 9.947505 8.468676 9.943093 7.931711 8.122202 4.602005 5.886167 9.044676 2.419820 4.409282 4.291971 0.000000 11.277680 8.612458 9.573301 9.292712 10.722572 10.683578 10.573146 9.221229 10.123369 12.209261 10.233287 7.266016 10.431549 6.997416 6.422171 10.024906 4.656571 5.792432 5.075561 3.409728 2.147165 3.865965 1.084387 3.393256 2.152781 11.223848 8.687002 10.482163 9.041130 10.629320 12.494470 12.728626 12.679970 10.678636 9.156731 10.719758 10.791909 10.944535 7.893973 6.947092 10.208888 5.902977 4.591342 2.465720 4.949994 0.000000 11.094076 8.573796 9.928794 10.089602 10.755887 11.259086 10.918196 9.654288 10.411128 12.699026 11.400438 7.269395 10.346639 6.416564 7.006303 10.573187 4.656735 5.075330 5.788308 3.409692 3.865901 2.147154 3.393240 1.084383 2.152760 11.760860 9.594705 10.930594 9.376237 10.482914 13.105308 13.392247 12.813687 11.975908 10.484278 12.041570 10.370819 10.507489 6.971183 7.874885 10.965801 4.589878 5.895384 4.949955 2.465304 4.292717 0.000000 12.227138 9.570732 10.737509 10.640744 11.692708 11.988263 11.776438 10.435847 11.247506 13.494321 11.809484 8.193591 11.377379 7.592013 7.599524 11.228500 5.382556 6.225546 6.223608 3.899445 3.399533 3.399553 2.154721 2.154706 1.084024 12.533756 10.120046 11.662338 10.161550 11.544219 13.822776 14.114862 13.797098 12.302919 10.785063 12.385571 11.605832 11.731380 8.332050 8.308106 11.474994 5.977724 5.974382 4.290825 4.290585 2.483868 2.483825 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969830 0.1017109 0.0901767 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.06D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.88D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 705 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01138287280 -1091.01138287 1 1.086341391568e+03 -6.786206397976e+03 2.484776487872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7175 262.82 0.1826 0.000 88 91 0.21808 90 91 -0.40465 90 92 0.51802 -1090.83801726 2 Singlet-A 4.7475 261.16 0.4249 0.000 88 91 0.14987 90 91 0.56546 90 92 0.37572 3 Singlet-A 4.8755 254.30 0.0023 0.000 89 91 0.36892 90 93 0.58080 4 Singlet-A 5.2155 237.72 0.0017 0.000 90 94 0.69288 5 Singlet-A 5.4461 227.66 0.0071 0.000 89 91 -0.17012 90 93 0.13010 90 95 0.62093 90 96 -0.20849 6 Singlet-A 5.5429 223.68 0.0294 0.000 86 93 -0.11582 87 93 0.22709 88 91 0.11880 89 91 0.49127 90 93 -0.32540 90 95 0.20588 7 Singlet-A 5.6805 218.26 0.0037 0.000 86 91 -0.15211 87 91 0.42182 90 96 0.19354 90 97 -0.39352 90 98 0.28816 8 Singlet-A 5.7023 217.43 0.0287 0.000 86 92 0.14141 87 92 -0.27998 88 91 0.47052 89 92 0.16499 90 92 -0.20414 90 96 0.26537 9 Singlet-A 5.7110 217.10 0.0090 0.000 87 91 -0.18313 87 92 0.16080 88 91 -0.20470 90 95 0.19691 90 96 0.54529 90 98 -0.13758 10 Singlet-A 5.7233 216.63 0.0041 0.000 89 92 0.67511 PT53134.800S Fri Jul 2 05:43:13 2021 GINC-FLEROVIO PAULAPLA 02-Jul-2021 0 Electronic spectrum bitertanol_RSCONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0113829 RMSD=5.770e-09 PG=C01 [X(C20H23N3O2)] 0 3.9649530908 0.4195291851 1.4180917361 0 1.3836304607 0.3014370528 0.7072815282 0 2.3877338529 -1.7523639302 0.0870150163 0 2.0706964528 -2.6512115138 -0.8869309435 0 2.714620058 -3.7168898699 1.0029779275 0 3.8095352235 1.7630979758 -0.6687500653 0 3.6578489571 0.3777366685 0.0280603707 0 2.2970155637 -0.318975416 -0.1756410056 0 2.875874099 2.8309437453 -0.0706010525 0 5.2735765215 2.2043908097 -0.4724452361 0 3.5302889957 1.6225003255 -2.177350623 0 0.0253243554 0.2472756923 0.4618643921 0 2.769886516 -2.4137119527 1.2054906023 0 -0.7514823869 1.1194869412 1.2254645722 0 -0.5773357216 -0.6003489475 -0.4661938489 0 2.2854881536 -3.808532241 -0.2870501911 0 -2.7643773727 0.3142490376 0.1227191872 0 -2.1282365262 1.1483419707 1.0558445665 0 -1.961778275 -0.553024763 -0.6264557951 0 -4.2359028162 0.3494772491 -0.0589115919 0 -4.8054027903 0.2749898095 -1.338727063 0 -5.0954855478 0.4580369993 1.0443261266 0 -6.1869470752 0.3062064954 -1.5096998736 0 -6.477041835 0.4919579969 0.873880428 0 -7.0293006288 0.4157097769 -0.4040683499 0 4.4071265942 -0.2867960643 -0.4114497386 0 1.969459191 -0.243260593 -1.2117530284 0 3.0650253747 3.7940167037 -0.5529894122 0 1.8229981856 2.5830355067 -0.2115125069 0 3.0543343445 2.9666000852 0.9999914085 0 5.4372462101 3.1843495465 -0.9291720374 0 5.9647203219 1.4961340779 -0.9402524815 0 5.524241126 2.2693305213 0.5874822633 0 3.824042652 2.538807761 -2.6960379178 0 2.4707091857 1.4587059099 -2.3913605389 0 4.0997448773 0.7968001454 -2.6161786859 0 3.2420029147 0.8796132146 1.8613241659 0 3.082799791 -1.9043317044 2.1015574469 0 -0.2603790501 1.7753969476 1.9341614739 0 0.0003943443 -1.3135638265 -1.0383440373 0 2.1267271269 -4.7479559508 -0.7941449581 0 -2.7172167356 1.8487530286 1.6366416487 0 -2.4253306706 -1.2342945167 -1.3306451661 0 -4.1588527171 0.2155152455 -2.2070782519 0 -4.6780493676 0.4906897308 2.0444780545 0 -6.6057526587 0.2546217843 -2.5086169548 0 -7.1234265156 0.5676023237 1.7412623532 0 -8.1048591841 0.440875289 -0.536919958 Gaussian 16 2-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF5/opt-b #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_RS CONF5 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 2124.1296539291 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 -0.0525182666 0.000000 2.680004 0.000000 2.996082 2.368766 0.000000 4.281447 3.425158 1.362722 0.000000 4.341154 4.243338 2.192078 2.263198 0.000000 2.486813 3.148798 3.866675 4.749452 5.832991 0.000000 1.424165 2.374707 2.480725 3.539885 4.313480 1.558133 0.000000 2.422269 1.413767 1.460076 2.448771 3.620685 2.620287 1.542326 0.000000 3.035987 3.038140 4.611923 5.600780 6.637221 1.539415 2.576712 3.204388 0.000000 2.910731 4.488281 4.929198 5.831562 6.617152 1.541652 2.489527 3.913488 2.510582 0.000000 3.816186 3.830725 4.221669 4.696829 6.268085 1.540656 2.535655 3.049120 2.515350 2.506861 0.000000 4.057674 1.381361 3.117699 3.795263 4.820760 4.230397 3.660661 2.426445 3.883876 5.678678 4.597986 0.000000 3.082311 3.089005 1.354404 2.218896 1.319977 4.694613 3.157056 2.553244 5.398709 5.514599 5.320981 3.894414 0.000000 4.771982 2.344446 4.404347 5.161887 5.954318 4.980478 4.628841 3.650426 4.215043 6.353050 5.492335 1.395445 4.988380 0.000000 5.022258 2.456756 3.228748 3.375668 4.765319 4.987138 4.374669 2.902669 4.884150 6.488434 4.974103 1.393901 4.157729 2.418651 0.000000 4.858458 4.323643 2.092417 1.321130 1.362617 5.788910 4.416731 3.491354 6.669186 6.717015 5.883781 4.703062 2.099486 5.982998 4.303521 0.000000 6.853682 4.189015 5.551253 5.761188 6.858888 6.778046 6.423238 5.109569 6.179285 8.278621 6.828226 2.811039 6.264363 2.432324 2.442634 6.531951 0.000000 6.147304 3.629319 5.454055 5.986821 6.864877 6.213637 5.926969 4.822078 5.398254 7.631366 6.534316 2.408850 6.058237 1.387464 2.789232 6.771627 1.403962 0.000000 6.344461 3.701448 4.567900 4.553140 5.876546 6.218864 5.733665 4.288979 5.929848 7.744509 6.107453 2.402811 5.404335 2.773395 1.394491 5.362163 1.399140 2.398435 0.000000 8.333096 5.671729 6.950654 7.032990 8.122359 8.191416 7.894281 6.568065 7.532276 9.697521 8.149976 4.294148 7.636427 3.792588 3.801731 7.737547 1.483111 2.514582 2.511625 0.000000 9.194568 6.518511 7.608161 7.486489 8.830030 8.768152 8.573523 7.221489 8.194087 10.298488 8.485448 5.155465 8.431321 4.870577 4.405007 8.249964 2.510608 3.696476 3.046168 1.402785 0.000000 9.068227 6.489766 7.861354 8.046822 8.856042 9.161725 8.812497 7.532672 8.391443 10.623926 9.281119 5.158137 8.374783 4.397805 4.880116 8.628728 2.510797 3.046510 3.692408 1.402783 2.407612 0.000000 10.566262 7.888515 8.961717 8.793341 10.086464 10.137031 9.964428 8.610934 9.517354 11.662873 9.828686 6.517887 9.746542 6.138960 5.777412 9.497795 3.791944 4.874868 4.401187 2.431714 1.392433 2.781616 0.000000 10.456418 7.864746 9.178256 9.275980 10.110278 10.478987 10.170765 8.873736 9.687102 11.950818 10.523061 6.519999 9.698380 5.770566 6.147802 9.829746 3.792058 4.401824 4.871407 2.431688 2.781561 1.392444 2.408343 0.000000 11.144232 8.486788 9.675859 9.615046 10.677179 10.925469 10.695950 9.357997 10.200835 12.432411 10.775240 7.109567 10.325714 6.523931 6.531775 10.228548 4.298531 5.166094 5.164076 2.815420 2.416425 2.416460 1.394264 1.394258 0.000000 2.010382 3.277058 2.544465 3.357893 4.078079 2.150671 1.093705 2.123490 3.490160 2.638270 2.744570 4.499789 3.133500 5.591812 4.994615 4.113326 7.216444 6.850076 6.378092 8.673585 9.276106 9.642287 10.667343 10.987432 11.457986 0.000000 3.367101 2.079083 2.034489 2.431869 4.186454 2.776006 2.184819 1.089291 3.402139 4.177890 2.617180 2.611758 3.345835 3.898799 2.677599 3.696770 4.949832 4.885659 3.986622 6.339314 6.795841 7.449507 8.180321 8.731197 9.058933 2.566048 0.000000 4.010261 4.075964 5.624115 6.530021 7.678381 2.166178 3.515683 4.201064 1.093612 2.722333 2.751455 4.780071 6.458735 4.988160 5.708308 7.647036 6.822558 6.046314 6.646121 8.087801 8.657053 8.959582 9.933736 10.197578 10.645682 4.298174 4.234837 0.000000 3.453164 2.498583 4.382206 5.283454 6.477580 2.197201 2.878787 2.940688 1.090808 3.481084 2.775246 3.023382 5.279392 3.291630 3.995047 6.408724 5.128656 4.390535 4.932706 6.459284 7.108684 7.345622 8.427839 8.627940 9.115787 3.866992 3.001646 1.767969 0.000000 2.737080 3.159118 4.852474 6.007314 6.692119 2.191676 2.830388 3.570805 1.093809 2.770211 3.482620 4.105997 5.391744 4.236379 5.297344 6.939021 6.454609 5.492561 6.339911 7.817811 8.630750 8.527275 9.938688 9.848192 10.495624 3.795629 4.046229 1.759682 1.769478 0.000000 3.914272 5.236503 5.890951 6.737152 7.666355 2.176515 3.458269 4.764677 2.724457 1.093484 2.762935 6.312708 6.558192 6.870697 7.121340 7.697161 8.752747 8.082212 8.294888 10.117493 10.655701 11.057392 11.989270 12.347074 12.781075 3.657600 4.884046 2.478031 3.733551 3.073655 0.000000 3.274131 5.012789 4.939924 5.689177 6.443207 2.188563 2.740456 4.163089 3.475483 1.094601 2.733649 6.229125 5.486171 7.066794 6.886107 6.488675 8.872649 8.342740 8.193101 10.302635 10.846452 11.284695 12.223061 12.613362 13.049881 2.425813 4.365927 3.720009 4.343533 3.794359 1.768735 0.000000 2.557940 4.586024 5.124663 6.189717 6.625816 2.185088 2.715603 4.206741 2.786096 1.091099 3.469659 5.860254 5.468024 6.412010 6.824554 6.942243 8.528748 7.748315 8.091960 9.968153 10.695290 10.782768 12.058356 12.135562 12.728334 2.963038 4.710290 3.110158 3.799474 2.599382 1.773434 1.768001 0.000000 4.630039 4.748055 5.312487 5.769176 7.351686 2.170676 3.481172 4.105014 2.806650 2.675322 1.093136 5.445524 6.392231 6.190968 5.847960 6.961257 7.503421 7.172144 6.878831 8.758443 9.024106 9.893327 10.325300 11.092622 11.294057 3.680131 3.658208 2.596982 3.190455 3.799485 2.478097 2.958454 3.707398 0.000000 4.221917 3.481752 4.057117 4.394854 6.194176 2.202838 2.903686 2.846003 2.726375 3.477693 1.093315 3.948210 5.293625 4.855822 4.151693 5.675053 5.919165 5.755854 5.177731 7.186748 7.446545 8.369742 8.778416 9.573852 9.761524 3.273612 2.130590 3.030923 2.536806 3.757077 3.730440 3.783547 4.342197 1.758113 0.000000 4.054114 4.320654 4.091024 4.358454 5.948972 2.193270 2.713464 3.232803 3.480742 2.820423 1.094820 5.135877 5.165372 6.196512 5.333811 5.470416 7.406119 7.238445 6.520973 8.730563 9.011427 9.902844 10.357655 11.141897 11.353163 2.475781 2.755405 3.782949 3.762530 4.344836 3.214855 2.603062 3.802759 1.765497 1.772687 0.000000 0.964774 2.262664 3.287134 4.625104 4.705606 2.739327 1.945678 2.545357 2.770212 3.365829 4.116538 3.564458 3.391018 4.050899 4.711154 5.244916 6.278454 5.436955 5.943134 7.738697 8.681396 8.388023 10.029840 9.776766 10.528385 2.807762 3.510558 3.788665 3.035107 2.265530 4.232939 3.955012 2.960169 4.884797 4.360685 4.559672 0.000000 2.577916 3.113936 2.136491 3.242414 2.151232 4.653256 3.136544 2.883825 5.213821 5.320394 5.563079 4.082421 1.077181 4.961123 4.657286 3.157076 6.559526 6.129211 5.892016 7.956801 8.877429 8.578046 10.190970 9.931766 10.673112 3.268863 3.869976 6.286343 5.203254 4.994020 6.373650 5.396410 5.066805 6.580870 5.645440 5.530581 2.798822 0.000000 4.467453 2.525977 4.782212 5.743460 6.315294 4.831097 4.575936 3.921470 3.869023 6.049831 5.594379 2.141130 5.221312 1.083352 3.392099 6.526522 3.418521 2.157204 3.856562 4.670158 5.798298 5.089744 7.010200 6.435706 7.289332 5.616061 4.352463 4.617257 3.097847 3.644031 6.530449 6.862369 5.959811 6.221257 5.125356 6.377611 3.615856 4.974462 0.000000 4.975481 2.751141 2.675513 2.469489 4.160528 4.910397 4.168296 2.647250 5.136327 6.364173 4.730535 2.165056 3.730309 3.407328 1.081574 3.465684 3.412009 3.870100 2.144340 4.655234 5.070446 5.783085 6.413192 6.990972 7.267001 4.567991 2.247851 5.976195 4.380528 5.639252 7.057089 6.593725 6.781838 5.675298 3.952036 4.873179 4.870947 4.439506 4.294819 0.000000 5.914048 5.320042 3.133391 2.099544 2.153687 6.726172 5.412308 4.475200 7.650128 7.638146 6.668280 5.562894 3.140206 6.840307 4.962071 1.079290 7.098554 7.502900 5.860157 8.185808 8.577936 9.090803 9.755704 10.210967 10.518957 5.024801 4.526744 8.596735 7.360377 7.974569 8.596467 7.330771 7.917974 7.719780 6.418105 6.160919 6.321779 4.169576 7.462980 4.046724 0.000000 6.836800 4.480496 6.436607 7.038623 7.802741 6.922475 6.737424 5.755514 5.929759 8.272092 7.323186 3.386202 6.961523 2.136588 3.872868 7.793107 2.156128 1.083881 3.385385 2.725644 3.961069 2.817994 4.931323 4.069273 4.981182 7.714371 5.869822 6.481733 4.956652 5.913181 8.652311 9.063154 8.318609 7.876317 6.579629 8.103336 6.041690 6.924015 2.475874 4.953908 8.537510 0.000000 7.150274 4.584736 5.044179 4.734849 6.166698 6.949534 6.438152 4.946958 6.798283 8.475508 6.659399 3.378439 5.900279 3.856910 2.136410 5.468785 2.150630 3.385344 1.083924 2.720994 2.818288 3.954011 4.068779 4.925063 4.977710 6.958818 4.506713 7.485497 5.820031 7.287394 9.028051 8.831795 8.896645 7.426659 5.687581 6.953744 6.839294 6.524451 4.940063 2.444558 5.775368 4.288959 0.000000 8.898298 6.262587 7.210632 6.983423 8.544759 8.261760 8.131604 6.789010 7.803357 9.794657 7.816866 4.963023 8.158792 4.920334 4.064920 7.836389 2.717033 3.954773 2.813567 2.153718 1.084250 3.392304 2.146562 3.865582 3.395643 8.766561 6.225540 8.229587 6.735724 8.359655 10.125815 10.282585 10.285428 8.328469 6.747635 8.289131 8.471457 8.689052 5.897558 4.582942 8.132708 4.418140 2.423877 0.000000 8.665963 6.210304 7.667349 8.000642 8.569715 9.001096 8.577057 7.364511 8.186092 10.407042 9.299551 4.968465 8.038109 4.060061 4.930486 8.509418 2.717799 2.812730 3.949855 2.153992 3.392466 1.084262 3.865616 2.146316 3.395495 9.443330 7.438487 8.809882 7.192428 8.186015 10.881985 11.099013 10.458161 9.947505 8.468676 9.943093 7.931711 8.122202 4.602005 5.886167 9.044676 2.419820 4.409282 4.291971 0.000000 11.277680 8.612458 9.573301 9.292712 10.722572 10.683578 10.573146 9.221229 10.123369 12.209261 10.233287 7.266016 10.431549 6.997416 6.422171 10.024906 4.656571 5.792432 5.075561 3.409728 2.147165 3.865965 1.084387 3.393256 2.152781 11.223848 8.687002 10.482163 9.041130 10.629320 12.494470 12.728626 12.679970 10.678636 9.156731 10.719758 10.791909 10.944535 7.893973 6.947092 10.208888 5.902977 4.591342 2.465720 4.949994 0.000000 11.094076 8.573796 9.928794 10.089602 10.755887 11.259086 10.918196 9.654288 10.411128 12.699026 11.400438 7.269395 10.346639 6.416564 7.006303 10.573187 4.656735 5.075330 5.788308 3.409692 3.865901 2.147154 3.393240 1.084383 2.152760 11.760860 9.594705 10.930594 9.376237 10.482914 13.105308 13.392247 12.813687 11.975908 10.484278 12.041570 10.370819 10.507489 6.971183 7.874885 10.965801 4.589878 5.895384 4.949955 2.465304 4.292717 0.000000 12.227138 9.570732 10.737509 10.640744 11.692708 11.988263 11.776438 10.435847 11.247506 13.494321 11.809484 8.193591 11.377379 7.592013 7.599524 11.228500 5.382556 6.225546 6.223608 3.899445 3.399533 3.399553 2.154721 2.154706 1.084024 12.533756 10.120046 11.662338 10.161550 11.544219 13.822776 14.114862 13.797098 12.302919 10.785063 12.385571 11.605832 11.731380 8.332050 8.308106 11.474994 5.977724 5.974382 4.290825 4.290585 2.483868 2.483825 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969830 0.1017109 0.0901767 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= 1.21D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.89D-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= 1288 1282 1282 1282 1288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01790092008 -1091.08577273104 -0.067871810968 -1091.08575546037 0.000017270670 -1091.08604219589 -0.000286735518 -1091.08609106870 -0.000048872811 -1091.08609873175 -0.000007663046 -1091.08609929921 -0.000000567463 -1091.08609936067 -0.000000061461 -1091.08609936548 -0.000000004806 -1091.08609936609 -0.000000000613 -1091.08609936594 0.000000000151 -1091.08609936594 0.000000000005 -1091.08609937 12 1.085990059735e+03 -6.786275469534e+03 2.485122174771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1836679504 LenY= 1834903948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT40644.800S Fri Jul 2 07:07:58 2021 GINC-FLEROVIO PAULAPLA 02-Jul-2021 0 Single Point bitertanol_RS CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0860994 RMSD=6.290e-09 Dipole=-0.3484823,1.3018268,-0.4366059 Quadrupole=3.2363676,-6.7746437,3.5382761,6.8199362,-4.2454606,5.6819906 PG=C01 [X(C20H23N3O2)] 0 3.9649530908 0.4195291851 1.4180917361 0 1.3836304607 0.3014370528 0.7072815282 0 2.3877338529 -1.7523639302 0.0870150163 0 2.0706964528 -2.6512115138 -0.8869309435 0 2.714620058 -3.7168898699 1.0029779275 0 3.8095352235 1.7630979758 -0.6687500653 0 3.6578489571 0.3777366685 0.0280603707 0 2.2970155637 -0.318975416 -0.1756410056 0 2.875874099 2.8309437453 -0.0706010525 0 5.2735765215 2.2043908097 -0.4724452361 0 3.5302889957 1.6225003255 -2.177350623 0 0.0253243554 0.2472756923 0.4618643921 0 2.769886516 -2.4137119527 1.2054906023 0 -0.7514823869 1.1194869412 1.2254645722 0 -0.5773357216 -0.6003489475 -0.4661938489 0 2.2854881536 -3.808532241 -0.2870501911 0 -2.7643773727 0.3142490376 0.1227191872 0 -2.1282365262 1.1483419707 1.0558445665 0 -1.961778275 -0.553024763 -0.6264557951 0 -4.2359028162 0.3494772491 -0.0589115919 0 -4.8054027903 0.2749898095 -1.338727063 0 -5.0954855478 0.4580369993 1.0443261266 0 -6.1869470752 0.3062064954 -1.5096998736 0 -6.477041835 0.4919579969 0.873880428 0 -7.0293006288 0.4157097769 -0.4040683499 0 4.4071265942 -0.2867960643 -0.4114497386 0 1.969459191 -0.243260593 -1.2117530284 0 3.0650253747 3.7940167037 -0.5529894122 0 1.8229981856 2.5830355067 -0.2115125069 0 3.0543343445 2.9666000852 0.9999914085 0 5.4372462101 3.1843495465 -0.9291720374 0 5.9647203219 1.4961340779 -0.9402524815 0 5.524241126 2.2693305213 0.5874822633 0 3.824042652 2.538807761 -2.6960379178 0 2.4707091857 1.4587059099 -2.3913605389 0 4.0997448773 0.7968001454 -2.6161786859 0 3.2420029147 0.8796132146 1.8613241659 0 3.082799791 -1.9043317044 2.1015574469 0 -0.2603790501 1.7753969476 1.9341614739 0 0.0003943443 -1.3135638265 -1.0383440373 0 2.1267271269 -4.7479559508 -0.7941449581 0 -2.7172167356 1.8487530286 1.6366416487 0 -2.4253306706 -1.2342945167 -1.3306451661 0 -4.1588527171 0.2155152455 -2.2070782519 0 -4.6780493676 0.4906897308 2.0444780545 0 -6.6057526587 0.2546217843 -2.5086169548 0 -7.1234265156 0.5676023237 1.7412623532 0 -8.1048591841 0.440875289 -0.536919958