Gaussian 16 GINC-ALGODOR PAULAPLA Optimization bitertanol_RS CONF94 water EM64L-G16RevC.01 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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-2500263/Gau-8569.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2500263/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF94/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF94 water 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 1.4073 0.9618 1.411 1.3746 1.3368 1.4417 1.3352 1.3061 1.3086 1.3484 1.5451 1.5305 1.5323 1.531 1.542 1.0985 1.0952 1.0897 1.0917 1.0922 1.0918 1.0927 1.0895 1.0902 1.0916 1.0914 1.3875 1.386 1.0787 1.3846 1.0829 1.3863 1.0825 1.0786 1.3959 1.395 1.4767 1.0823 1.0823 1.3962 1.3963 1.3869 1.0829 1.3868 1.0828 1.3884 1.0821 1.3884 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.8087 114.5984 122.3237 109.725 127.4909 102.2893 102.0439 111.7251 107.6093 111.8238 108.9126 108.9128 107.7334 107.3903 108.6231 110.5991 114.759 107.9398 107.5332 108.4899 107.6335 110.4316 113.1514 106.1661 110.9584 112.4789 109.6489 112.7213 107.2419 107.8466 106.592 110.0417 111.3671 112.4607 107.3755 107.4312 107.9511 113.1254 112.3471 109.1603 108.2712 106.4171 107.1886 120.2677 119.3919 120.3393 110.4761 122.9717 126.5478 119.5962 120.5133 119.8904 119.565 120.1987 120.231 115.4508 121.4933 123.0558 118.1337 120.8026 121.0637 121.1762 118.7081 120.1077 121.1848 118.7292 120.0828 120.8285 120.7896 118.3813 120.7979 119.9508 119.2388 120.8202 119.9553 119.2146 120.2749 119.6028 120.1201 120.2575 119.5974 120.1436 119.4681 120.2657 120.2662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -170.4429 64.9007 -52.8922 -67.8805 169.3477 48.0869 -74.6435 105.7181 173.8571 1.1051 -68.168 51.1975 173.1347 103.2237 -137.4107 -15.4736 -1.2915 179.4233 -173.5694 7.1454 -0.6072 179.4319 0.8411 -179.9054 -0.1296 179.8306 -55.4942 65.3668 -174.7638 64.0129 -175.1262 -55.2567 -177.8661 -57.0051 62.8644 61.4972 -179.2705 -60.7005 -57.2379 61.9944 -179.4356 -174.479 -55.2467 63.3233 177.8839 58.9327 -62.39 -60.8334 -179.7846 58.8927 57.1544 -61.7968 176.8805 72.3453 -50.6214 -169.378 -51.62 -174.5867 66.6567 -169.6077 67.4256 -51.331 -43.4854 -163.3423 77.4455 -163.6666 76.4765 -42.7357 76.2386 -43.6184 -162.8306 -179.4564 0.4164 0.1786 -179.9486 178.967 -0.2003 -0.6712 -179.8385 0.1452 -178.8268 -179.7284 1.2996 0.855 -178.4926 -179.978 0.6744 0.0276 178.9853 -179.9034 -0.9457 -0.531 178.8078 179.3998 -1.2614 143.5243 -36.1824 -36.4047 143.8887 -179.6718 -0.9693 0.0418 178.7442 179.6193 -1.5356 -0.0943 178.7508 0.0419 179.5061 -178.6697 0.7945 0.0636 179.6284 -178.7899 0.7749 -0.0737 179.8911 -179.5351 0.4297 0.0214 -179.9434 -179.541 0.4942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2153.9745517995 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= 1.67D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.74D-07 NBFU= 685 Berny optimization. local minimum Step number 18 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00321 0.00364 0.00395 0.00489 0.00667 0.00695 0.01064 0.01577 0.01683 0.01811 0.01830 0.01847 0.02154 0.02162 0.02201 0.02206 0.02219 0.02229 0.02239 0.02242 0.02248 0.02249 0.02252 0.02256 0.02264 0.02272 0.02288 0.02381 0.02599 0.02643 0.03546 0.04299 0.04565 0.05008 0.05252 0.05361 0.05410 0.05434 0.05660 0.05668 0.05709 0.05803 0.06155 0.06472 0.06825 0.08170 0.09007 0.14824 0.14958 0.15460 0.15784 0.15872 0.15945 0.15994 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16006 0.16009 0.16019 0.16036 0.16066 0.16114 0.16210 0.16423 0.16708 0.17732 0.20895 0.21815 0.21979 0.22000 0.22103 0.22793 0.23292 0.23519 0.23603 0.23973 0.24507 0.24998 0.25068 0.25474 0.26614 0.28617 0.29194 0.29638 0.29740 0.31018 0.33851 0.34284 0.34512 0.34582 0.34618 0.34625 0.34670 0.34700 0.34734 0.34943 0.34977 0.35570 0.35645 0.35652 0.35674 0.35706 0.35721 0.35744 0.35748 0.35774 0.35904 0.36157 0.36208 0.39656 0.40277 0.42840 0.42869 0.43086 0.43374 0.44695 0.46589 0.46700 0.46898 0.47226 0.47653 0.47908 0.47958 0.48230 0.49103 0.51262 0.53211 0.53936 0.55024 0.55661 0.60831 0.63509 -4.37046097e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.71273 1.82700 2.70661 2.64042 2.57247 2.74198 2.54357 2.49267 2.50250 2.58026 2.93818 2.90737 2.91558 2.91241 2.90811 2.07163 2.06039 2.06528 2.06669 2.06678 2.06636 2.06880 2.06148 2.06041 2.06592 2.06681 2.62922 2.62894 2.03776 2.62995 2.04817 2.63141 2.04722 2.03892 2.65415 2.65234 2.80692 2.04774 2.04766 2.65366 2.65334 2.63325 2.04851 2.63343 2.04845 2.63696 2.04919 2.63693 2.04917 2.04874 1.87228 1.99950 2.13926 1.91627 2.22469 1.78698 1.79187 1.94750 1.87583 1.94222 1.90885 1.91128 1.87626 1.88935 1.85280 1.91110 2.02894 1.89433 1.88512 1.90515 1.85827 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0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00011 0.00010 0.00009 0.00008 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.71271 1.82699 2.70661 2.64040 2.57248 2.74199 2.54358 2.49268 2.50250 2.58027 2.93819 2.90737 2.91559 2.91240 2.90813 2.07162 2.06039 2.06528 2.06669 2.06678 2.06636 2.06881 2.06148 2.06040 2.06592 2.06681 2.62923 2.62895 2.03776 2.62994 2.04817 2.63141 2.04723 2.03892 2.65416 2.65234 2.80692 2.04774 2.04766 2.65366 2.65335 2.63325 2.04851 2.63343 2.04845 2.63696 2.04919 2.63693 2.04918 2.04874 1.87227 1.99952 2.13925 1.91629 2.22469 1.78697 1.79188 1.94749 1.87583 1.94222 1.90885 1.91130 1.87625 1.88936 1.85277 1.91110 2.02895 1.89434 1.88512 1.90513 1.85828 1.91272 2.00287 1.85962 1.92465 1.94549 1.91360 1.94985 1.88433 1.89238 1.87571 1.91073 1.93716 1.95369 1.88506 1.88575 1.88946 1.97044 1.94277 1.89996 1.89276 1.87173 1.88294 2.08397 2.08922 2.10984 1.92274 2.14230 2.21813 2.08379 2.08537 2.11398 2.08194 2.09085 2.11036 2.00675 2.12513 2.15130 2.06338 2.11048 2.10932 2.11286 2.07812 2.09203 2.11455 2.07707 2.09144 2.10863 2.11030 2.06425 2.10931 2.08914 2.08457 2.10926 2.08895 2.08481 2.09938 2.08770 2.09608 2.09943 2.08793 2.09580 2.08474 2.09919 2.09925 3.04126 0.85122 -1.17968 -1.32026 2.79172 0.71023 -1.54364 1.61625 3.07810 0.01341 -1.09897 0.98474 3.12015 1.95141 -2.24805 -0.11265 -0.01636 3.13015 -3.07629 0.07022 -0.00651 3.13649 0.01139 -3.13539 -0.00283 3.13733 -1.19879 0.88332 3.01148 0.89385 2.97596 -1.17906 2.94375 -1.25732 0.87084 0.92452 3.00998 -1.19574 -1.14855 0.93691 3.01438 3.08276 -1.11497 0.96250 3.04800 0.96869 -1.14464 -1.11815 3.08573 0.97240 0.95562 -1.12369 3.04617 1.21298 -0.92055 -2.99384 -0.94836 -3.08189 1.12800 -3.02055 1.12911 -0.94418 -0.97073 -3.08039 1.10296 -3.07257 1.10095 -0.99888 1.07759 -1.03207 -3.13190 -3.12022 0.03136 0.00286 -3.12875 3.12031 -0.01278 -0.00271 -3.13580 -0.00320 -3.12484 3.12824 0.00660 0.00290 -3.12116 3.13590 0.01183 0.00335 3.12483 -3.13707 -0.01559 -0.00320 3.12072 3.13722 -0.02205 2.48536 -0.65512 -0.65503 2.48768 -3.14035 -0.01858 0.00016 3.12193 3.14019 -0.02082 -0.00032 3.12186 0.00005 3.13358 -3.12177 0.01176 0.00026 3.13393 -3.12196 0.01171 -0.00012 3.14156 -3.13361 0.00807 -0.00003 3.14147 -3.13367 0.00783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000695 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.666613e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4355 0.9668 1.4323 1.3973 1.3613 1.451 1.346 1.3191 1.3243 1.3654 1.5548 1.5385 1.5429 1.5412 1.5389 1.0963 1.0903 1.0929 1.0936 1.0937 1.0935 1.0948 1.0909 1.0903 1.0932 1.0937 1.3913 1.3912 1.0783 1.3917 1.0838 1.3925 1.0833 1.079 1.4045 1.4036 1.4854 1.0836 1.0836 1.4043 1.4041 1.3935 1.084 1.3936 1.084 1.3954 1.0844 1.3954 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 107.2736 114.5628 122.5705 109.7943 127.4654 102.3867 102.6664 111.5835 107.477 111.281 109.3688 109.5085 107.5021 108.2519 106.1574 109.4981 116.2497 108.537 108.0096 109.157 106.4712 109.5898 114.7557 106.5491 110.2739 111.4689 109.6411 111.7187 107.9636 108.4249 107.4698 109.4763 110.9912 111.9383 108.0059 108.0454 108.2585 112.8969 111.3133 108.8601 108.4473 107.2424 107.8845 119.4015 119.7037 120.8864 110.1661 122.7449 127.0882 119.3919 119.4831 121.1225 119.2854 119.7974 120.9153 114.9788 121.7608 123.2604 118.2235 120.9215 120.8549 121.0576 119.0683 119.8642 121.1547 119.0079 119.8299 120.8152 120.9112 118.2735 120.8545 119.6983 119.4376 120.8512 119.6879 119.4516 120.2854 119.6164 120.0966 120.2884 119.6297 120.0804 119.4471 120.2747 120.2782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 174.227 48.7475 -67.6156 -75.6391 159.9599 40.7007 -88.4487 92.5982 176.36 0.773 -62.9662 56.422 178.7717 111.8002 -128.8116 -6.4618 -0.9446 179.344 -176.2584 4.0302 -0.3736 179.7049 0.6587 -179.6456 -0.1659 179.7542 -68.6819 50.6154 172.5496 51.217 170.5143 -67.5514 168.669 -72.0337 49.9005 52.9772 172.4652 -68.5049 -65.8004 53.6876 172.7174 176.6353 -63.8767 55.1531 174.6416 55.5062 -65.5789 -64.0609 176.8037 55.7186 54.7564 -64.3791 174.5358 69.4966 -52.7455 -171.5369 -54.3392 -176.5813 64.6273 -173.0667 64.6913 -54.1002 -55.6116 -176.4869 63.2007 -176.0385 63.0862 -57.2263 61.7493 -59.1259 -179.4384 -178.7769 1.7949 0.1635 -179.2646 178.7828 -0.7311 -0.1545 -179.6683 -0.1838 -179.0403 179.2346 0.3782 0.1661 -178.8309 179.6743 0.6773 0.1924 179.0398 -179.7393 -0.8919 -0.1836 178.8052 179.7482 -1.263 142.3945 -37.5415 -37.5354 142.5287 -179.9281 -1.0636 0.0095 178.874 179.9193 -1.1926 -0.0183 178.8698 0.0029 179.5408 -178.8645 0.6733 0.0147 179.561 -178.8761 0.6702 -0.0069 179.9981 -179.5425 0.4625 -0.0019 179.9931 -179.5461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0537089944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2.614405 0.000000 3.669788 2.315028 0.000000 4.190446 2.953431 1.336802 0.000000 5.833566 4.232173 2.172000 2.244558 0.000000 2.380701 3.774100 3.232770 3.803625 4.996670 0.000000 1.407323 2.384665 2.490801 2.985213 4.586477 1.545113 0.000000 2.396715 1.410953 1.441659 2.434417 3.567824 2.600135 1.541980 0.000000 2.841504 4.259425 4.016667 4.922207 5.714790 1.530531 2.545705 3.150559 0.000000 2.849456 4.858146 4.518930 4.774863 6.240573 1.532344 2.483546 3.900703 2.492178 0.000000 3.750218 4.425954 3.000108 3.431222 4.168082 1.530991 2.547571 3.071003 2.491080 2.474094 0.000000 3.864312 1.374640 2.846047 3.596080 4.240760 4.890440 3.651809 2.344168 5.144116 6.113675 5.369191 0.000000 4.836940 3.295619 1.335205 2.185096 1.308584 4.107333 3.677909 2.490841 4.624135 5.497223 3.534096 3.334406 0.000000 4.337344 2.395316 3.754200 4.753649 5.042579 5.346934 4.334016 3.057818 5.195018 6.640999 5.913670 1.387505 3.979202 0.000000 4.994403 2.383440 3.258696 3.637169 4.047000 5.894880 4.618695 3.305251 6.333452 7.090154 6.145243 1.386008 3.526801 2.406028 0.000000 5.434160 3.985867 2.058236 1.306143 1.348437 4.768538 4.177480 3.449052 5.792240 5.792989 4.044281 4.293149 2.065687 5.369221 4.040746 0.000000 6.562275 4.167161 5.038679 5.757336 5.466765 7.440846 6.370663 4.932449 7.431609 8.783151 7.709656 2.792586 4.838713 2.422217 2.422945 5.940235 0.000000 5.720549 3.654982 4.753852 5.704302 5.589557 6.643854 5.678605 4.317078 6.420753 7.986164 7.077713 2.395856 4.675522 1.384649 2.771474 6.090470 1.395947 0.000000 6.231806 3.648209 4.381187 4.823926 4.724572 7.094327 5.900541 4.498685 7.371950 8.364941 7.277345 2.395594 4.307284 2.770919 1.386281 4.972515 1.395037 2.394016 0.000000 8.014773 5.643863 6.389282 7.080815 6.516692 8.847434 7.828698 6.370355 8.758467 10.220336 9.049874 4.269283 6.016620 3.774696 3.777741 7.106172 1.476703 2.498104 2.500543 0.000000 8.960579 6.471455 6.844583 7.396738 6.530963 9.587638 8.602272 7.097718 9.605965 10.988651 9.594661 5.127088 6.290347 4.862256 4.360963 7.182644 2.498624 3.692936 3.006510 1.396177 0.000000 8.642352 6.470668 7.466113 8.247901 7.775492 9.633383 8.638686 7.247263 9.376600 10.981629 9.973536 5.126140 7.155578 4.355861 4.866361 8.375049 2.498215 3.000188 3.695674 1.396262 2.398360 0.000000 10.301576 7.838456 8.202653 8.753351 7.772011 10.925288 9.969105 8.460541 10.879196 12.342051 10.911793 6.483491 7.583300 6.120169 5.733536 8.474938 3.774355 4.859230 4.364573 2.419880 1.386933 2.770246 0.000000 10.025886 7.837773 8.727797 9.483422 8.843319 10.965153 10.000369 8.586191 10.676816 12.335541 11.246022 6.482727 8.314754 5.725986 6.126860 9.506468 3.774154 4.355949 4.865210 2.420115 2.770696 1.386813 2.398345 0.000000 10.787728 8.445617 9.058682 9.713592 8.847555 11.561201 10.607711 9.130739 11.373342 12.969065 11.679695 7.071012 8.508242 6.489501 6.497704 9.556588 4.278466 5.132969 5.141410 2.801776 2.406871 2.406514 1.388445 1.388397 0.000000 2.067630 2.743489 2.606943 2.562735 4.531006 2.153996 1.098507 2.145929 3.475025 2.644661 2.787948 4.055755 3.895278 4.991912 4.762540 3.815964 6.799948 6.295239 6.118580 8.263958 8.937747 9.168901 10.322111 10.522796 11.050429 0.000000 2.812666 2.066217 2.038913 3.286442 3.841752 2.750885 2.187558 1.095239 2.749005 4.202992 3.203909 2.548980 2.574998 2.745207 3.672212 4.077102 4.774617 3.946675 4.640792 6.140061 6.929753 6.913688 8.242883 8.229074 8.826281 3.052735 0.000000 2.563249 4.391883 4.684293 5.574241 6.555636 2.192088 2.835587 3.563950 1.089676 2.740037 3.461904 5.299845 5.410611 5.239889 6.586084 6.564605 7.603183 6.494351 7.619686 8.932942 9.900211 9.425989 11.161389 10.742625 11.550350 3.800665 3.189576 0.000000 3.842850 5.313006 4.800516 5.653855 6.263771 2.158234 3.488146 4.127269 1.091686 2.737042 2.680968 6.165148 5.257960 6.171900 7.320609 6.405785 8.355122 7.337381 8.326939 9.637641 10.441828 10.249028 11.687536 11.515143 12.187011 4.291948 3.687621 1.756239 0.000000 3.231467 3.972427 3.671346 4.787127 5.229264 2.196995 2.834097 2.860194 1.092205 3.469142 2.792538 4.601538 4.041736 4.479145 5.790641 5.529736 6.634286 5.600162 6.695208 7.896776 8.728594 8.500750 9.966025 9.766639 10.442384 3.845283 2.125170 1.763461 1.750899 0.000000 3.844526 5.813868 5.244889 5.537707 6.768723 2.164873 3.446053 4.738310 2.733733 1.091761 2.680724 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5.472218 5.107059 4.481064 6.236522 6.662805 4.527942 5.374090 3.141035 6.680367 4.859433 1.078951 7.086077 7.425889 5.849979 8.238299 8.252907 9.530352 9.523008 10.649023 10.652041 4.749243 5.173425 7.021280 6.842096 5.735185 7.118096 6.524512 7.493247 3.823068 4.190668 5.290190 6.496057 4.171196 7.254035 3.944422 0.000000 5.961474 4.544211 5.965861 6.957866 7.124273 7.415027 6.350094 5.228409 7.030100 8.444255 8.345214 3.380505 6.094026 2.139271 3.872013 7.537387 2.159305 1.083616 3.396670 2.728013 3.989564 2.783450 4.953985 4.046538 4.983621 6.985758 4.708297 6.505714 8.010420 6.590566 9.305026 8.884394 8.154119 7.999877 8.784870 9.219846 5.372261 5.653929 2.478474 4.955251 8.455088 0.000000 7.148561 4.547238 4.993747 5.310179 5.106417 7.868105 6.721165 5.279668 7.990854 9.186925 8.069293 3.379566 4.860626 3.870028 2.139281 5.335889 2.158043 3.396534 1.083575 2.725141 2.779734 3.986733 4.042791 4.950793 4.980071 6.882585 5.357134 8.046631 8.991111 7.303895 10.027253 9.332770 9.389882 7.412613 8.178816 9.069352 6.571554 4.966412 4.953682 2.474623 5.856703 4.300374 0.000000 8.605533 6.251920 6.423488 7.010677 6.167061 9.169339 8.236031 6.712011 8.926487 10.577504 9.394990 4.957696 5.885177 4.947670 4.035486 6.824768 2.722866 3.984609 2.776348 2.157637 1.084027 3.396694 2.145140 3.868048 3.396259 8.621762 6.440711 8.921883 9.834468 8.082197 11.318456 10.915272 10.725479 8.616738 9.715381 10.282616 8.124385 5.600998 5.935868 4.555186 7.403725 4.467838 2.340304 0.000000 7.990229 6.248873 7.739334 8.516591 8.641788 9.552514 8.352922 7.179032 9.297412 10.579635 10.389474 4.965902 7.827228 4.043968 4.954666 8.985090 2.724490 2.781284 3.985609 2.157346 3.396618 1.083991 3.868122 2.145347 3.396413 8.821277 6.831509 8.813756 10.302308 8.826378 11.493080 10.905338 10.308328 9.992526 10.711114 11.327463 7.265890 7.492933 4.570514 5.941825 9.759436 2.343683 4.465535 4.298636 0.000000 10.889374 8.604853 8.874964 9.463999 8.509398 11.548491 10.626208 9.113199 11.194132 12.944459 11.812954 7.256465 8.278223 7.013823 6.400551 9.218956 4.659159 5.808459 5.053040 3.410990 2.147347 3.868633 1.084386 3.395350 2.154221 11.043469 8.763400 11.112373 12.069052 10.330650 13.677573 13.318934 13.028564 11.016938 12.166585 12.670876 10.370091 7.903925 7.918760 6.938167 9.731322 5.935438 4.547515 2.462148 4.952498 0.000000 10.407743 8.603060 9.867158 10.628055 10.440382 11.850772 10.714936 9.460092 11.485077 12.942402 12.614475 7.262425 9.751057 6.406678 7.018685 10.915007 4.660382 5.056987 5.808630 3.410965 3.868520 2.147568 3.395235 1.084376 2.154030 11.199764 9.049762 11.018275 12.445233 10.915041 13.817581 13.308746 12.683204 12.119092 12.973541 13.527697 9.711449 9.334337 6.951173 7.921268 11.625497 4.551380 5.932547 4.952417 2.462672 4.295229 0.000000 11.666463 9.583117 10.351508 11.038335 10.402103 12.726760 11.696366 10.276832 12.320562 13.994427 13.244393 8.186001 9.952544 7.596989 7.596478 11.028344 5.386863 6.226306 6.224418 3.901506 3.401806 3.401937 2.155908 2.155935 1.084146 12.163040 9.864790 12.031039 13.233999 11.574516 14.797879 14.383670 13.896809 12.573291 13.618255 14.129510 11.048545 9.519387 8.336897 8.331590 11.629350 5.979948 5.976362 4.290871 4.291090 2.485773 2.485548 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5120354 0.0972831 0.0879036 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= 704 703 704 704 704 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 2133.8353155073 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 -0.0532504759 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2135.6685849074 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 -0.0533847304 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2139.8705148834 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 -0.0542210625 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2136.4928938329 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 -0.0536418399 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2137.2234844003 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 -0.0538810256 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2136.3779543675 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 -0.0538499253 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2135.8549282055 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 -0.0537138878 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.1231583535 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 -0.0538293919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.4861873706 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 -0.0538174089 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.7163513769 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 -0.0540372013 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.5406447743 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 -0.0539166379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.6817116999 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 -0.0539168727 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.6706164564 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 -0.0539683231 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.6675922858 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 -0.0539284170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.6364277971 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 -0.0539283591 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.6016052485 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 -0.0539297360 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.5906676038 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 -0.0539309186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.96D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.73D-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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39995560235 -1090.66794779512 -0.267992192764 -1090.98921085820 -0.321263063078 -1091.01613855984 -0.026927701644 -1091.02625705422 -0.010118494385 -1091.02679177905 -0.000534724821 -1091.02684251191 -0.000050732865 -1091.02684579143 -0.000003279521 -1091.02684598992 -0.000000198489 -1091.02684602138 -0.000000031459 -1091.02684602285 -0.000000001473 -1091.02684602304 -0.000000000189 -1091.02684602289 0.000000000149 -1091.02684602292 -0.000000000030 -1091.02684602 14 1.086981336252e+03 -6.846883056852e+03 2.514944423713e+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. -5.12173793e-01 -6.72593748e-01 7.38742636e-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 0.001112603 0.011389646 0.008721275 0.006337319 0.001555155 0.012373575 -0.000248731 0.009921672 -0.002034459 0.009856788 -0.005533168 0.014886200 -0.005039914 -0.010384053 -0.010420598 0.001338554 -0.000016826 -0.001776966 0.002092808 -0.010394141 -0.006563018 0.004409499 0.008068499 -0.007866774 -0.001897569 0.004802678 -0.003602522 0.005449185 0.000557451 0.002142189 0.000671973 -0.004239489 -0.004625107 -0.008895617 -0.000035872 -0.001532864 -0.007285400 0.012245743 -0.010096446 0.001049116 0.005211072 -0.000540097 0.001459576 -0.004086401 0.002746739 0.002914822 -0.017723063 0.002100900 -0.002748140 -0.000334111 -0.000564290 -0.000804959 0.004728181 -0.002081519 -0.001303068 -0.005059150 0.001375660 0.002823944 0.000181457 0.000549611 0.001757068 -0.005044992 -0.001433710 0.000390102 0.005124383 0.001978071 -0.001675348 -0.004244553 -0.001683556 -0.002740329 0.003956868 0.000728307 -0.005360147 -0.000346862 -0.001203320 -0.001211408 0.001913757 0.000294079 0.000466484 -0.000756248 0.002159498 -0.000188204 0.000357635 0.002185595 0.001798470 -0.000208365 -0.000837504 -0.001187304 -0.001153495 0.000160249 0.000532814 0.000473625 -0.001445009 -0.000277001 -0.001627947 0.000660013 -0.001289023 0.001062564 0.001261842 -0.001719012 0.000263984 0.000571545 -0.000443157 -0.000890319 0.001499992 0.001447759 0.000921656 -0.000561922 -0.002239699 -0.000529356 0.002143799 0.000224712 0.000839942 0.000755091 0.002083417 -0.000353497 -0.000049330 0.001693982 0.000168096 0.000000588 0.000173215 -0.000570632 0.000161617 -0.000777109 0.000594542 -0.000272176 -0.000758243 -0.000652472 0.000068791 0.000819792 -0.000488077 0.000032231 0.000578448 0.000573782 0.000317370 -0.000706423 -0.001412445 -0.000609934 -0.001074641 0.001291876 0.000243914 -0.001612002 -0.000118733 -0.000317619 0.017723063 0.004225201 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03144615248 -1091.03145150804 -0.000005355561 -1091.03145141671 0.000000091332 -1091.03145165526 -0.000000238550 -1091.03145165677 -0.000000001510 -1091.03145165743 -0.000000000654 -1091.03145165757 -0.000000000148 -1091.03145165741 0.000000000160 -1091.03145165748 -0.000000000068 -1091.03145166 9 1.086288727182e+03 -6.807325513693e+03 2.495458740984e+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) PT247871.700S Thu Jul 8 17:49:48 2021 -8.46392322e-01 -5.78536078e-01 8.99704602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0314517 3.641E-9 5.562E-6 6.4255483,-1.2996086,-5.1259397,-1.6389068,-2.8198936,-2.4187329 C01 [X(C20H23N3O2)] -0.8923001 0.8525151 -0.5810085 -0.000004397 -0.000014502 -0.000001919 -0.000002507 -0.000009479 -0.000000888 -0.000014151 -0.000013147 0.000000584 0.000006388 0.000003182 -0.000002911 -0.000012006 0.000005249 -0.000005922 0.000001241 -0.000004916 -0.000002792 0.000001674 0.000005869 0.000008396 -0.000001190 0.000010207 0.000001545 -0.000003694 0.000009102 0.000001035 0.000004955 0.000001572 0.000005296 -0.000001200 0.000000505 0.000000596 0.000011678 0.000000335 0.000001403 0.000013853 0.000014614 -0.000021293 -0.000005641 -0.000001828 0.000003915 -0.000005637 -0.000004980 -0.000004226 0.000005456 -0.000005792 -0.000014329 -0.000006462 -0.000002125 -0.000001398 0.000003808 -0.000002484 0.000006288 0.000003034 -0.000001497 -0.000004642 0.000006955 0.000001167 0.000003116 -0.000002150 0.000002535 -0.000001782 -0.000000929 -0.000000853 0.000002363 -0.000000131 0.000004706 -0.000002266 0.000001343 -0.000000330 0.000004604 -0.000001896 0.000002485 0.000000650 -0.000001861 -0.000006100 -0.000001475 -0.000001078 -0.000001538 0.000002007 0.000000844 0.000000534 0.000009656 0.000000387 0.000005889 0.000006116 0.000001323 0.000005522 0.000004713 -0.000000046 -0.000000482 0.000004177 -0.000000411 -0.000007181 0.000002873 0.000001703 -0.000005078 0.000007083 -0.000000070 0.000003941 -0.000003952 -0.000001514 -0.000000815 -0.000004413 0.000000122 0.000004278 -0.000001797 0.000005088 -0.000008809 0.000007592 -0.000002891 0.000008282 -0.000001291 0.000001606 -0.000003282 0.000006786 0.000000181 -0.000003318 -0.000006942 -0.000001954 0.000000906 -0.000013910 0.000001294 -0.000000293 0.000007869 0.000000256 -0.000001986 -0.000005603 -0.000001861 0.000004334 -0.000005797 0.000000027 -0.000003657 0.000006953 -0.000000461 0.000006272 -0.000004668 0.000000869 -0.000000874 0.000007210 0.000000054 0.000003861 0.000001388 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-ALGODOR PAULAPLA Optimization bitertanol_RS CONF94 water 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 CONF94 water 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/water/CONF94/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 1.4355 0.9668 1.4323 1.3973 1.3613 1.451 1.346 1.3191 1.3243 1.3654 1.5548 1.5385 1.5429 1.5412 1.5389 1.0963 1.0903 1.0929 1.0936 1.0937 1.0935 1.0948 1.0909 1.0903 1.0932 1.0937 1.3913 1.3912 1.0783 1.3917 1.0838 1.3925 1.0833 1.079 1.4045 1.4036 1.4854 1.0836 1.0836 1.4043 1.4041 1.3935 1.084 1.3936 1.084 1.3954 1.0844 1.3954 1.0844 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 107.2736 114.5628 122.5705 109.7943 127.4654 102.3867 102.6664 111.5835 107.477 111.281 109.3688 109.5085 107.5021 108.2519 106.1574 109.4981 116.2497 108.537 108.0096 109.157 106.4712 109.5898 114.7557 106.5491 110.2739 111.4689 109.6411 111.7187 107.9636 108.4249 107.4698 109.4763 110.9912 111.9383 108.0059 108.0454 108.2585 112.8969 111.3133 108.8601 108.4473 107.2424 107.8845 119.4015 119.7037 120.8864 110.1661 122.7449 127.0882 119.3919 119.4831 121.1225 119.2854 119.7974 120.9153 114.9788 121.7608 123.2604 118.2235 120.9215 120.8549 121.0576 119.0683 119.8642 121.1547 119.0079 119.8299 120.8152 120.9112 118.2735 120.8545 119.6983 119.4376 120.8512 119.6879 119.4516 120.2854 119.6164 120.0966 120.2884 119.6297 120.0804 119.4471 120.2747 120.2782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 174.227 48.7475 -67.6156 -75.6391 159.9599 40.7007 -88.4487 92.5982 176.36 0.773 -62.9662 56.422 178.7717 111.8002 -128.8116 -6.4618 -0.9446 179.344 -176.2584 4.0302 -0.3736 179.7049 0.6587 -179.6456 -0.1659 179.7542 -68.6819 50.6154 172.5496 51.217 170.5143 -67.5514 168.669 -72.0337 49.9005 52.9772 172.4652 -68.5049 -65.8004 53.6876 172.7174 176.6353 -63.8767 55.1531 174.6416 55.5062 -65.5789 -64.0609 176.8037 55.7186 54.7564 -64.3791 174.5358 69.4966 -52.7455 -171.5369 -54.3392 -176.5813 64.6273 -173.0667 64.6913 -54.1002 -55.6116 -176.4869 63.2007 -176.0385 63.0862 -57.2263 61.7493 -59.1259 -179.4384 -178.7769 1.7949 0.1635 -179.2646 178.7828 -0.7311 -0.1545 -179.6683 -0.1838 -179.0403 179.2346 0.3782 0.1661 -178.8309 179.6743 0.6773 0.1924 179.0398 -179.7393 -0.8919 -0.1836 178.8052 179.7482 -1.263 142.3945 -37.5415 -37.5354 142.5287 -179.9281 -1.0636 0.0095 178.874 179.9193 -1.1926 -0.0183 178.8698 0.0029 179.5408 -178.8645 0.6733 0.0147 179.561 -178.8761 0.6702 -0.0069 179.9981 -179.5425 0.4625 -0.0019 179.9931 -179.5461 0.4489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00224 0.00287 0.00344 0.00396 0.00425 0.00503 0.00729 0.00766 0.00800 0.00883 0.01538 0.01598 0.01688 0.01739 0.01791 0.01811 0.01880 0.02208 0.02285 0.02343 0.02365 0.02414 0.02485 0.02585 0.02627 0.02642 0.02750 0.02839 0.02892 0.02896 0.03770 0.04103 0.04395 0.04470 0.04513 0.04538 0.04553 0.04631 0.04706 0.05049 0.05348 0.05664 0.05855 0.06349 0.06660 0.07250 0.07493 0.08441 0.10733 0.10811 0.11154 0.11197 0.11537 0.11828 0.11850 0.11857 0.12018 0.12074 0.12154 0.12354 0.12593 0.12943 0.13206 0.13552 0.14173 0.14415 0.14551 0.15451 0.15952 0.16846 0.17097 0.17481 0.17804 0.18329 0.18446 0.19178 0.19342 0.19374 0.19571 0.19602 0.20299 0.20712 0.21023 0.21925 0.22716 0.24267 0.24890 0.25629 0.27135 0.27421 0.28594 0.28818 0.29830 0.31350 0.31462 0.31651 0.32085 0.32966 0.33127 0.33185 0.33278 0.33451 0.33554 0.33790 0.34132 0.34170 0.34395 0.34850 0.35343 0.35443 0.35591 0.35649 0.35723 0.35810 0.35875 0.35960 0.36080 0.36180 0.37167 0.37406 0.37536 0.39772 0.40390 0.40664 0.41027 0.42160 0.42348 0.45008 0.45719 0.45870 0.46016 0.46619 0.48988 0.49807 0.49884 0.50833 0.51204 0.55550 Angle between quadratic step and forces= 69.50 degrees. 1 2 0.00035253 0.00000005 0.00000004 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 2.71273 1.82700 2.70661 2.64042 2.57247 2.74198 2.54357 2.49267 2.50250 2.58026 2.93818 2.90737 2.91558 2.91241 2.90811 2.07163 2.06039 2.06528 2.06669 2.06678 2.06636 2.06880 2.06148 2.06041 2.06592 2.06681 2.62922 2.62894 2.03776 2.62995 2.04817 2.63141 2.04722 2.03892 2.65415 2.65234 2.80692 2.04774 2.04766 2.65366 2.65334 2.63325 2.04851 2.63343 2.04845 2.63696 2.04919 2.63693 2.04917 2.04874 1.87228 1.99950 2.13926 1.91627 2.22469 1.78698 1.79187 1.94750 1.87583 1.94222 1.90885 1.91128 1.87626 1.88935 1.85280 1.91110 2.02894 1.89433 1.88512 1.90515 1.85827 1.91270 2.00286 1.85963 1.92464 1.94550 1.91360 1.94986 1.88432 1.89237 1.87570 1.91072 1.93716 1.95369 1.88506 1.88575 1.88947 1.97042 1.94278 1.89997 1.89276 1.87173 1.88294 2.08395 2.08922 2.10987 1.92276 2.14230 2.21811 2.08378 2.08537 2.11399 2.08192 2.09086 2.11037 2.00676 2.12513 2.15130 2.06339 2.11048 2.10932 2.11285 2.07813 2.09203 2.11455 2.07708 2.09143 2.10862 2.11030 2.06426 2.10931 2.08913 2.08458 2.10925 2.08895 2.08482 2.09938 2.08770 2.09608 2.09943 2.08793 2.09580 2.08474 2.09919 2.09925 3.04084 0.85080 -1.18011 -1.32015 2.79183 0.71036 -1.54372 1.61614 3.07806 0.01349 -1.09897 0.98475 3.12016 1.95128 -2.24819 -0.11278 -0.01649 3.13014 -3.07629 0.07034 -0.00652 3.13644 0.01150 -3.13541 -0.00290 3.13730 -1.19872 0.88341 3.01156 0.89391 2.97604 -1.17900 2.94383 -1.25723 0.87093 0.92463 3.01009 -1.19564 -1.14843 0.93702 3.01449 3.08287 -1.11486 0.96260 3.04807 0.96877 -1.14457 -1.11807 3.08581 0.97247 0.95568 -1.12363 3.04623 1.21294 -0.92058 -2.99388 -0.94840 -3.08192 1.12796 -3.02058 1.12908 -0.94423 -0.97061 -3.08028 1.10306 -3.07245 1.10106 -0.99879 1.07773 -1.03194 -3.13179 -3.12025 0.03133 0.00285 -3.12876 3.12035 -0.01276 -0.00270 -3.13580 -0.00321 -3.12484 3.12823 0.00660 0.00290 -3.12119 3.13591 0.01182 0.00336 3.12483 -3.13704 -0.01557 -0.00320 3.12074 3.13720 -0.02204 2.48525 -0.65522 -0.65512 2.48759 -3.14034 -0.01856 0.00017 3.12194 3.14018 -0.02081 -0.00032 3.12187 0.00005 3.13358 -3.12177 0.01175 0.00026 3.13393 -3.12198 0.01170 -0.00012 3.14156 -3.13361 0.00807 -0.00003 3.14147 -3.13367 0.00784 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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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 -0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00075 0.00074 0.00077 -0.00002 -0.00004 -0.00005 0.00025 0.00028 0.00023 -0.00009 0.00009 0.00007 0.00008 0.00047 0.00045 0.00046 0.00015 -0.00002 -0.00019 -0.00037 0.00001 0.00007 -0.00013 0.00005 0.00007 0.00002 -0.00003 -0.00006 -0.00007 -0.00003 -0.00006 -0.00007 -0.00006 -0.00009 -0.00009 -0.00005 -0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00000 0.00001 0.00001 0.00012 0.00012 0.00012 0.00013 0.00013 0.00013 0.00011 0.00011 0.00011 -0.00024 -0.00022 -0.00021 -0.00024 -0.00022 -0.00021 -0.00024 -0.00023 -0.00022 0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00021 0.00020 0.00019 0.00019 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00075 0.00074 0.00077 -0.00002 -0.00004 -0.00005 0.00025 0.00028 0.00023 -0.00009 0.00009 0.00007 0.00008 0.00047 0.00045 0.00046 0.00015 -0.00002 -0.00019 -0.00037 0.00001 0.00007 -0.00013 0.00005 0.00007 0.00002 -0.00003 -0.00006 -0.00007 -0.00003 -0.00006 -0.00007 -0.00006 -0.00009 -0.00009 -0.00005 -0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00000 0.00001 0.00001 0.00012 0.00012 0.00012 0.00013 0.00013 0.00013 0.00011 0.00011 0.00011 -0.00024 -0.00022 -0.00021 -0.00024 -0.00022 -0.00021 -0.00024 -0.00023 -0.00022 0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00021 0.00020 0.00019 0.00019 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.71269 1.82699 2.70658 2.64040 2.57246 2.74202 2.54356 2.49269 2.50251 2.58026 2.93819 2.90738 2.91560 2.91240 2.90812 2.07163 2.06039 2.06527 2.06669 2.06678 2.06635 2.06881 2.06147 2.06040 2.06592 2.06681 2.62922 2.62895 2.03776 2.62994 2.04817 2.63140 2.04723 2.03892 2.65416 2.65235 2.80691 2.04774 2.04766 2.65367 2.65335 2.63325 2.04851 2.63343 2.04845 2.63696 2.04919 2.63693 2.04918 2.04874 1.87230 1.99950 2.13927 1.91629 2.22468 1.78698 1.79188 1.94748 1.87583 1.94221 1.90885 1.91132 1.87624 1.88936 1.85276 1.91112 2.02896 1.89433 1.88510 1.90513 1.85826 1.91273 2.00289 1.85961 1.92465 1.94547 1.91361 1.94984 1.88434 1.89238 1.87572 1.91071 1.93714 1.95370 1.88507 1.88575 1.88947 1.97044 1.94277 1.89996 1.89276 1.87173 1.88294 2.08399 2.08921 2.10985 1.92275 2.14230 2.21813 2.08379 2.08537 2.11398 2.08194 2.09084 2.11038 2.00675 2.12512 2.15131 2.06337 2.11049 2.10933 2.11287 2.07811 2.09203 2.11455 2.07706 2.09144 2.10863 2.11031 2.06424 2.10932 2.08914 2.08456 2.10926 2.08896 2.08480 2.09938 2.08769 2.09609 2.09943 2.08792 2.09580 2.08473 2.09920 2.09926 3.04158 0.85154 -1.17934 -1.32018 2.79179 0.71031 -1.54347 1.61642 3.07829 0.01340 -1.09888 0.98482 3.12024 1.95175 -2.24773 -0.11232 -0.01634 3.13012 -3.07648 0.06998 -0.00651 3.13651 0.01137 -3.13535 -0.00283 3.13732 -1.19876 0.88335 3.01149 0.89387 2.97598 -1.17906 2.94377 -1.25731 0.87084 0.92457 3.01004 -1.19567 -1.14848 0.93698 3.01446 3.08282 -1.11490 0.96257 3.04805 0.96875 -1.14458 -1.11811 3.08578 0.97244 0.95568 -1.12362 3.04623 1.21307 -0.92046 -2.99376 -0.94827 -3.08180 1.12809 -3.02047 1.12918 -0.94411 -0.97084 -3.08050 1.10285 -3.07269 1.10084 -0.99900 1.07748 -1.03217 -3.13201 -3.12022 0.03137 0.00286 -3.12874 3.12030 -0.01280 -0.00272 -3.13582 -0.00320 -3.12483 3.12824 0.00660 0.00291 -3.12115 3.13592 0.01186 0.00334 3.12482 -3.13707 -0.01559 -0.00320 3.12072 3.13722 -0.02205 2.48546 -0.65502 -0.65492 2.48778 -3.14035 -0.01858 0.00016 3.12193 3.14019 -0.02083 -0.00032 3.12185 0.00006 3.13358 -3.12176 0.01177 0.00026 3.13394 -3.12195 0.01172 -0.00012 3.14156 -3.13361 0.00807 -0.00004 3.14147 -3.13367 0.00783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001469 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.970180e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4355 0.9668 1.4323 1.3973 1.3613 1.451 1.346 1.3191 1.3243 1.3654 1.5548 1.5385 1.5429 1.5412 1.5389 1.0963 1.0903 1.0929 1.0936 1.0937 1.0935 1.0948 1.0909 1.0903 1.0932 1.0937 1.3913 1.3912 1.0783 1.3917 1.0838 1.3925 1.0833 1.079 1.4045 1.4036 1.4854 1.0836 1.0836 1.4043 1.4041 1.3935 1.084 1.3936 1.084 1.3954 1.0844 1.3954 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 107.2736 114.5628 122.5705 109.7943 127.4654 102.3867 102.6664 111.5835 107.477 111.281 109.3688 109.5085 107.5021 108.2519 106.1574 109.4981 116.2497 108.537 108.0096 109.157 106.4712 109.5898 114.7557 106.5491 110.2739 111.4689 109.6411 111.7187 107.9636 108.4249 107.4698 109.4763 110.9912 111.9383 108.0059 108.0454 108.2585 112.8969 111.3133 108.8601 108.4473 107.2424 107.8845 119.4015 119.7037 120.8864 110.1661 122.7449 127.0882 119.3919 119.4831 121.1225 119.2854 119.7974 120.9153 114.9788 121.7608 123.2604 118.2235 120.9215 120.8549 121.0576 119.0683 119.8642 121.1547 119.0079 119.8299 120.8152 120.9112 118.2735 120.8545 119.6983 119.4376 120.8512 119.6879 119.4516 120.2854 119.6164 120.0966 120.2884 119.6297 120.0804 119.4471 120.2747 120.2782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 174.227 48.7475 -67.6156 -75.6391 159.9599 40.7007 -88.4487 92.5982 176.36 0.773 -62.9662 56.422 178.7717 111.8002 -128.8116 -6.4618 -0.9446 179.344 -176.2584 4.0302 -0.3736 179.7049 0.6587 -179.6456 -0.1659 179.7542 -68.6819 50.6154 172.5496 51.217 170.5143 -67.5514 168.669 -72.0337 49.9005 52.9772 172.4652 -68.5049 -65.8004 53.6876 172.7174 176.6353 -63.8767 55.1531 174.6416 55.5062 -65.5789 -64.0609 176.8037 55.7186 54.7564 -64.3791 174.5358 69.4966 -52.7455 -171.5369 -54.3392 -176.5813 64.6273 -173.0667 64.6913 -54.1002 -55.6116 -176.4869 63.2007 -176.0385 63.0862 -57.2263 61.7493 -59.1259 -179.4384 -178.7769 1.7949 0.1635 -179.2646 178.7828 -0.7311 -0.1545 -179.6683 -0.1838 -179.0403 179.2346 0.3782 0.1661 -178.8309 179.6743 0.6773 0.1924 179.0398 -179.7393 -0.8919 -0.1836 178.8052 179.7482 -1.263 142.3945 -37.5415 -37.5354 142.5287 -179.9281 -1.0636 0.0095 178.874 179.9193 -1.1926 -0.0183 178.8698 0.0029 179.5408 -178.8645 0.6733 0.0147 179.561 -178.8761 0.6702 -0.0069 179.9981 -179.5425 0.4625 -0.0019 179.9931 -179.5461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.5906676038 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 -0.0539309186 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.673004 0.000000 3.707572 2.349631 0.000000 4.368451 2.962854 1.361292 0.000000 5.864546 4.334290 2.189606 2.263934 0.000000 2.424095 3.818836 3.170160 3.745905 4.839551 0.000000 1.435514 2.381080 2.518671 3.081335 4.606558 1.554817 0.000000 2.378744 1.432276 1.450994 2.466813 3.597056 2.627205 1.538906 0.000000 3.015619 4.335724 3.642825 4.596949 5.084169 1.538513 2.558199 3.048560 0.000000 2.756958 4.857944 4.602145 4.976708 6.298592 1.542860 2.497746 3.919313 2.514340 0.000000 3.785914 4.504000 3.078773 3.269850 4.157062 1.541180 2.555796 3.248922 2.515137 2.487140 0.000000 3.808750 1.397252 2.970850 3.709803 4.500513 4.955325 3.649139 2.380656 5.161485 6.100379 5.599596 0.000000 4.799543 3.398778 1.345998 2.214908 1.324266 3.977096 3.668534 2.508603 4.039105 5.501028 3.678900 3.571627 0.000000 4.080066 2.407662 4.052948 4.986088 5.564193 5.522320 4.318004 3.199983 5.427912 6.571847 6.410251 1.391321 4.491662 0.000000 5.038864 2.411239 3.217935 3.664496 4.116325 5.856425 4.618583 3.239267 6.119635 7.104807 6.198392 1.391177 3.529052 2.420404 0.000000 5.575596 4.049430 2.088874 1.319063 1.365413 4.652723 4.251594 3.490262 5.301032 5.958858 3.876915 4.494942 2.100239 5.748827 4.124413 0.000000 6.403674 4.196260 5.234365 5.972228 5.941431 7.516161 6.362048 4.978060 7.375418 8.740606 8.097980 2.799151 5.218264 2.434412 2.435412 6.312286 0.000000 5.457300 3.677331 5.059479 5.973088 6.194274 6.806820 5.665633 4.437358 6.575086 7.914132 7.619339 2.402757 5.225911 1.391709 2.788554 6.537160 1.404517 0.000000 6.203931 3.679510 4.421830 4.929031 4.940828 7.079569 5.897067 4.465571 7.154397 8.360338 7.442955 2.401993 4.429510 2.786619 1.392482 5.173546 1.403559 2.409808 0.000000 7.838071 5.681613 6.603085 7.323863 7.043964 8.932454 7.825937 6.424816 8.687256 10.175678 9.490906 4.284505 6.422497 3.796187 3.796385 7.523714 1.485358 2.514560 2.512907 0.000000 8.790644 6.515201 7.020336 7.669972 7.023867 9.600008 8.592887 7.107751 9.322201 10.944632 9.975931 5.145693 6.606319 4.884808 4.385685 7.628112 2.513013 3.711163 3.025671 1.404256 0.000000 8.455268 6.513637 7.726985 8.482743 8.357978 9.802399 8.653146 7.356327 9.515368 10.941202 10.510456 5.150159 7.649902 4.390204 4.888716 8.795147 2.514063 3.029289 3.710978 1.404089 2.410667 0.000000 10.122080 7.888650 8.396252 9.038939 8.293000 10.955586 9.966791 8.485907 10.614963 12.298900 11.336291 6.509029 7.924824 6.151361 5.762788 8.940033 3.795208 4.885910 4.387432 2.433258 1.393456 2.784285 0.000000 9.832334 7.887427 8.995384 9.738046 9.449412 11.133360 10.018830 8.695176 10.784971 12.295888 11.809346 6.512621 8.813500 5.766554 6.154267 9.954295 3.795939 4.390567 4.885277 2.433158 2.784179 1.393553 2.410161 0.000000 10.597285 8.498971 9.297270 9.991867 9.427057 11.665310 10.618573 9.202255 11.293004 12.928321 12.192057 7.101857 8.940693 6.528919 6.528519 10.025106 4.302717 5.166914 5.165045 2.817360 2.418700 2.418810 1.395417 1.395405 0.000000 2.076777 2.614237 2.755123 2.802188 4.733500 2.168640 1.096258 2.147835 3.489021 2.771118 2.699011 3.994101 4.042775 4.873297 4.787908 4.064308 6.783225 6.215789 6.149579 8.265802 9.011812 9.118972 10.400037 10.493081 11.079779 0.000000 2.653343 2.070599 2.048271 3.320816 3.864720 2.868677 2.172515 1.090314 2.699329 4.202406 3.653273 2.519695 2.583154 2.914604 3.477970 4.116756 4.732621 4.053409 4.473699 6.104554 6.789720 6.994829 8.127719 8.299814 8.807579 3.058325 0.000000 2.677984 4.304253 4.173264 5.225394 5.810909 2.189121 2.767007 3.243019 1.092898 2.818299 3.480342 5.040040 4.640080 5.047436 6.162875 6.040516 7.152754 6.185503 7.121142 8.436829 9.194728 9.127231 10.456100 10.396808 11.011317 3.800096 2.719982 0.000000 3.931940 5.413546 4.534376 5.389232 5.715863 2.166613 3.499249 4.100984 1.093647 2.692516 2.777379 6.244370 4.794774 6.490155 7.165054 5.974233 8.397399 7.600700 8.182165 9.673783 10.259300 10.504800 11.528009 11.746977 12.223807 4.312364 3.760374 1.768544 0.000000 3.554848 4.175561 3.135669 4.241278 4.298821 2.192835 2.893492 2.817260 1.093693 3.480164 2.738112 4.781148 3.215815 5.077785 5.586774 4.749505 6.769032 6.096398 6.524562 8.021361 8.538587 8.933724 9.812678 10.158304 10.562532 3.829731 2.275027 1.773743 1.763628 0.000000 3.797666 5.830513 5.274438 5.631923 6.724386 2.168198 3.456046 4.764413 2.775901 1.093468 2.663782 7.031132 6.007620 7.490042 7.990208 6.462913 9.610528 8.798273 9.226249 11.022155 11.730208 11.819503 13.074004 13.154196 13.741637 3.731893 4.949518 3.223580 2.503716 3.742290 0.000000 3.020431 4.952763 4.807398 4.899921 6.513893 2.188391 2.701246 4.207464 3.477527 1.094764 2.767450 6.296337 5.852005 6.907331 7.228928 5.947045 9.042433 8.283010 8.552204 10.510724 11.292867 11.284806 12.667931 12.660804 13.305786 2.526053 4.728094 3.802148 3.725659 4.341156 1.770384 0.000000 2.470356 4.965080 5.140908 5.663156 6.997097 2.197290 2.797524 4.189656 2.744262 1.090889 3.460124 6.142971 6.060342 6.404180 7.290460 6.721966 8.706441 7.740138 8.485181 10.117349 10.990756 10.759314 12.317649 12.111668 12.839254 3.230404 4.329081 2.607745 2.975068 3.790280 1.767691 1.771125 0.000000 4.246729 4.376059 2.485839 2.772842 3.165081 2.207174 2.913393 3.059246 2.749521 3.465567 1.090321 5.276380 2.771192 6.140021 5.697996 3.099562 7.572774 7.232948 6.863462 8.907311 9.268449 10.008863 10.608647 11.261190 11.539105 3.148799 3.374596 3.759007 3.100884 2.519288 3.657548 3.802616 4.343207 0.000000 4.022689 4.589482 3.295827 3.046094 4.357169 2.189795 2.759358 3.560135 3.478920 2.773677 1.093239 5.788391 4.090185 6.745884 6.294918 3.732440 8.391599 7.987455 7.612362 9.815853 10.309317 10.846454 11.688477 12.164830 12.555547 2.445872 4.223415 4.338943 3.791235 3.743708 3.054704 2.605078 3.800459 1.771535 0.000000 4.556688 5.551577 4.086820 4.282481 4.896599 2.158982 3.490473 4.256269 2.772880 2.648385 1.093708 6.622589 4.496853 7.354946 7.238178 4.725322 9.060899 8.547603 8.447992 10.427237 10.881216 11.443271 12.222357 12.725242 13.089120 3.674846 4.515515 3.784820 2.586500 3.101299 2.355683 3.033517 3.647030 1.758391 1.767981 0.000000 0.966806 2.162439 3.794292 4.402006 5.979743 3.259955 1.954386 2.421497 3.834357 3.672107 4.491182 3.221331 4.929206 3.466859 4.482785 5.642710 5.786260 4.843702 5.612787 7.218856 8.240712 7.776267 9.560703 9.163552 9.978775 2.356988 2.778622 3.456584 4.813980 4.206190 4.734553 3.786633 3.384142 4.833683 4.620403 5.358359 0.000000 4.974210 3.750632 2.131829 3.240345 2.153786 4.224798 4.037918 2.823428 3.883568 5.763916 4.148518 3.695899 1.078338 4.308030 3.783128 3.158695 4.994557 4.911003 4.459354 6.104897 6.275477 7.292503 7.546493 8.411048 8.528760 4.641955 2.450727 4.365634 4.606751 2.899393 6.220935 6.284993 6.201765 3.263117 4.767452 4.849435 5.133574 0.000000 3.496000 2.625234 4.385756 5.392298 6.123110 5.180795 4.049608 3.244388 5.000838 6.063084 6.281085 2.143559 4.940516 1.083844 3.395876 6.282188 3.421216 2.161217 3.870310 4.674068 5.818688 5.075224 7.027777 6.425917 7.294284 4.721095 2.844432 4.437998 6.035481 4.822700 6.980920 6.462901 5.740624 6.162242 6.676893 7.159990 2.922997 4.698994 0.000000 5.267847 2.636153 2.931589 2.989976 3.582738 5.805748 4.608455 3.324526 6.269595 7.056579 5.907135 2.146368 3.298460 3.397625 1.083345 3.347485 3.419937 3.871824 2.159335 4.670797 5.065218 5.820158 6.416377 7.027605 7.289319 4.571554 3.815405 6.478130 7.275669 5.747666 7.912481 7.066076 7.385806 5.375009 5.858734 6.960934 4.781183 3.835462 4.281861 0.000000 6.446348 4.922654 3.130010 2.098175 2.155097 5.472218 5.107059 4.481064 6.236522 6.662805 4.527942 5.374090 3.141035 6.680367 4.859433 1.078951 7.086077 7.425889 5.849979 8.238299 8.252907 9.530352 9.523008 10.649023 10.652041 4.749243 5.173425 7.021280 6.842096 5.735185 7.118096 6.524512 7.493247 3.823068 4.190668 5.290190 6.496057 4.171196 7.254035 3.944422 0.000000 5.961474 4.544211 5.965861 6.957866 7.124273 7.415027 6.350094 5.228409 7.030100 8.444255 8.345214 3.380505 6.094026 2.139271 3.872013 7.537387 2.159305 1.083616 3.396670 2.728013 3.989564 2.783450 4.953985 4.046538 4.983621 6.985758 4.708297 6.505714 8.010420 6.590566 9.305026 8.884394 8.154119 7.999877 8.784870 9.219846 5.372261 5.653929 2.478474 4.955251 8.455088 0.000000 7.148561 4.547238 4.993747 5.310179 5.106417 7.868105 6.721165 5.279668 7.990854 9.186925 8.069293 3.379566 4.860626 3.870028 2.139281 5.335889 2.158043 3.396534 1.083575 2.725141 2.779734 3.986733 4.042791 4.950793 4.980071 6.882585 5.357134 8.046631 8.991111 7.303895 10.027253 9.332770 9.389882 7.412613 8.178816 9.069352 6.571554 4.966412 4.953682 2.474623 5.856703 4.300374 0.000000 8.605533 6.251920 6.423488 7.010677 6.167061 9.169339 8.236031 6.712011 8.926487 10.577504 9.394990 4.957696 5.885177 4.947670 4.035486 6.824768 2.722866 3.984609 2.776348 2.157637 1.084027 3.396694 2.145140 3.868048 3.396259 8.621762 6.440711 8.921883 9.834468 8.082197 11.318456 10.915272 10.725479 8.616738 9.715381 10.282616 8.124385 5.600998 5.935868 4.555186 7.403725 4.467838 2.340304 0.000000 7.990229 6.248873 7.739334 8.516591 8.641788 9.552514 8.352922 7.179032 9.297412 10.579635 10.389474 4.965902 7.827228 4.043968 4.954666 8.985090 2.724490 2.781284 3.985609 2.157346 3.396618 1.083991 3.868122 2.145347 3.396413 8.821277 6.831509 8.813756 10.302308 8.826378 11.493080 10.905338 10.308328 9.992526 10.711114 11.327463 7.265890 7.492933 4.570514 5.941825 9.759436 2.343683 4.465535 4.298636 0.000000 10.889374 8.604853 8.874964 9.463999 8.509398 11.548491 10.626208 9.113199 11.194132 12.944459 11.812954 7.256465 8.278223 7.013823 6.400551 9.218956 4.659159 5.808459 5.053040 3.410990 2.147347 3.868633 1.084386 3.395350 2.154221 11.043469 8.763400 11.112373 12.069052 10.330650 13.677573 13.318934 13.028564 11.016938 12.166585 12.670876 10.370091 7.903925 7.918760 6.938167 9.731322 5.935438 4.547515 2.462148 4.952498 0.000000 10.407743 8.603060 9.867158 10.628055 10.440382 11.850772 10.714936 9.460092 11.485077 12.942402 12.614475 7.262425 9.751057 6.406678 7.018685 10.915007 4.660382 5.056987 5.808630 3.410965 3.868520 2.147568 3.395235 1.084376 2.154030 11.199764 9.049762 11.018275 12.445233 10.915041 13.817581 13.308746 12.683204 12.119092 12.973541 13.527697 9.711449 9.334337 6.951173 7.921268 11.625497 4.551380 5.932547 4.952417 2.462672 4.295229 0.000000 11.666463 9.583117 10.351508 11.038335 10.402103 12.726760 11.696366 10.276832 12.320562 13.994427 13.244393 8.186001 9.952544 7.596989 7.596478 11.028344 5.386863 6.226306 6.224418 3.901506 3.401806 3.401937 2.155908 2.155935 1.084146 12.163040 9.864790 12.031039 13.233999 11.574516 14.797879 14.383670 13.896809 12.573291 13.618255 14.129510 11.048545 9.519387 8.336897 8.331590 11.629350 5.979948 5.976362 4.290871 4.291090 2.485773 2.485548 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5120354 0.0972831 0.0879036 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= 1.96D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.73D-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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03145165752 -1091.03145166 1 1.086288727549e+03 -6.807325513057e+03 2.495458739982e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.37D+02 1.17D+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= 4.90D+01 1.23D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.54D-01 7.90D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.60D-03 3.90D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.67D-06 1.43D-04. 126 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 6.34D-09 8.63D-06. 46 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 9.21D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.16D-14 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 895 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.901 -4.621 401.850 -40.843 -2.249 296.339 449.475 -5.576 426.426 -45.899 -1.426 313.248 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT184930.200S Fri Jul 9 00:16:23 2021 -8.46392411e-01 -5.78535891e-01 8.99704465e-01 4.55900754e+02 -4.62051283e+00 4.01849722e+02 -4.08428790e+01 -2.24910003e+00 2.96338862e+02 -5.9934 -2.2399 -0.0003 0.0007 0.0008 5.7130 15.6303 26.8499 27.6969 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF94/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bitertanol_RS CONF94 water 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 2134.5906676038 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 -0.0539309186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.673004 0.000000 3.707572 2.349631 0.000000 4.368451 2.962854 1.361292 0.000000 5.864546 4.334290 2.189606 2.263934 0.000000 2.424095 3.818836 3.170160 3.745905 4.839551 0.000000 1.435514 2.381080 2.518671 3.081335 4.606558 1.554817 0.000000 2.378744 1.432276 1.450994 2.466813 3.597056 2.627205 1.538906 0.000000 3.015619 4.335724 3.642825 4.596949 5.084169 1.538513 2.558199 3.048560 0.000000 2.756958 4.857944 4.602145 4.976708 6.298592 1.542860 2.497746 3.919313 2.514340 0.000000 3.785914 4.504000 3.078773 3.269850 4.157062 1.541180 2.555796 3.248922 2.515137 2.487140 0.000000 3.808750 1.397252 2.970850 3.709803 4.500513 4.955325 3.649139 2.380656 5.161485 6.100379 5.599596 0.000000 4.799543 3.398778 1.345998 2.214908 1.324266 3.977096 3.668534 2.508603 4.039105 5.501028 3.678900 3.571627 0.000000 4.080066 2.407662 4.052948 4.986088 5.564193 5.522320 4.318004 3.199983 5.427912 6.571847 6.410251 1.391321 4.491662 0.000000 5.038864 2.411239 3.217935 3.664496 4.116325 5.856425 4.618583 3.239267 6.119635 7.104807 6.198392 1.391177 3.529052 2.420404 0.000000 5.575596 4.049430 2.088874 1.319063 1.365413 4.652723 4.251594 3.490262 5.301032 5.958858 3.876915 4.494942 2.100239 5.748827 4.124413 0.000000 6.403674 4.196260 5.234365 5.972228 5.941431 7.516161 6.362048 4.978060 7.375418 8.740606 8.097980 2.799151 5.218264 2.434412 2.435412 6.312286 0.000000 5.457300 3.677331 5.059479 5.973088 6.194274 6.806820 5.665633 4.437358 6.575086 7.914132 7.619339 2.402757 5.225911 1.391709 2.788554 6.537160 1.404517 0.000000 6.203931 3.679510 4.421830 4.929031 4.940828 7.079569 5.897067 4.465571 7.154397 8.360338 7.442955 2.401993 4.429510 2.786619 1.392482 5.173546 1.403559 2.409808 0.000000 7.838071 5.681613 6.603085 7.323863 7.043964 8.932454 7.825937 6.424816 8.687256 10.175678 9.490906 4.284505 6.422497 3.796187 3.796385 7.523714 1.485358 2.514560 2.512907 0.000000 8.790644 6.515201 7.020336 7.669972 7.023867 9.600008 8.592887 7.107751 9.322201 10.944632 9.975931 5.145693 6.606319 4.884808 4.385685 7.628112 2.513013 3.711163 3.025671 1.404256 0.000000 8.455268 6.513637 7.726985 8.482743 8.357978 9.802399 8.653146 7.356327 9.515368 10.941202 10.510456 5.150159 7.649902 4.390204 4.888716 8.795147 2.514063 3.029289 3.710978 1.404089 2.410667 0.000000 10.122080 7.888650 8.396252 9.038939 8.293000 10.955586 9.966791 8.485907 10.614963 12.298900 11.336291 6.509029 7.924824 6.151361 5.762788 8.940033 3.795208 4.885910 4.387432 2.433258 1.393456 2.784285 0.000000 9.832334 7.887427 8.995384 9.738046 9.449412 11.133360 10.018830 8.695176 10.784971 12.295888 11.809346 6.512621 8.813500 5.766554 6.154267 9.954295 3.795939 4.390567 4.885277 2.433158 2.784179 1.393553 2.410161 0.000000 10.597285 8.498971 9.297270 9.991867 9.427057 11.665310 10.618573 9.202255 11.293004 12.928321 12.192057 7.101857 8.940693 6.528919 6.528519 10.025106 4.302717 5.166914 5.165045 2.817360 2.418700 2.418810 1.395417 1.395405 0.000000 2.076777 2.614237 2.755123 2.802188 4.733500 2.168640 1.096258 2.147835 3.489021 2.771118 2.699011 3.994101 4.042775 4.873297 4.787908 4.064308 6.783225 6.215789 6.149579 8.265802 9.011812 9.118972 10.400037 10.493081 11.079779 0.000000 2.653343 2.070599 2.048271 3.320816 3.864720 2.868677 2.172515 1.090314 2.699329 4.202406 3.653273 2.519695 2.583154 2.914604 3.477970 4.116756 4.732621 4.053409 4.473699 6.104554 6.789720 6.994829 8.127719 8.299814 8.807579 3.058325 0.000000 2.677984 4.304253 4.173264 5.225394 5.810909 2.189121 2.767007 3.243019 1.092898 2.818299 3.480342 5.040040 4.640080 5.047436 6.162875 6.040516 7.152754 6.185503 7.121142 8.436829 9.194728 9.127231 10.456100 10.396808 11.011317 3.800096 2.719982 0.000000 3.931940 5.413546 4.534376 5.389232 5.715863 2.166613 3.499249 4.100984 1.093647 2.692516 2.777379 6.244370 4.794774 6.490155 7.165054 5.974233 8.397399 7.600700 8.182165 9.673783 10.259300 10.504800 11.528009 11.746977 12.223807 4.312364 3.760374 1.768544 0.000000 3.554848 4.175561 3.135669 4.241278 4.298821 2.192835 2.893492 2.817260 1.093693 3.480164 2.738112 4.781148 3.215815 5.077785 5.586774 4.749505 6.769032 6.096398 6.524562 8.021361 8.538587 8.933724 9.812678 10.158304 10.562532 3.829731 2.275027 1.773743 1.763628 0.000000 3.797666 5.830513 5.274438 5.631923 6.724386 2.168198 3.456046 4.764413 2.775901 1.093468 2.663782 7.031132 6.007620 7.490042 7.990208 6.462913 9.610528 8.798273 9.226249 11.022155 11.730208 11.819503 13.074004 13.154196 13.741637 3.731893 4.949518 3.223580 2.503716 3.742290 0.000000 3.020431 4.952763 4.807398 4.899921 6.513893 2.188391 2.701246 4.207464 3.477527 1.094764 2.767450 6.296337 5.852005 6.907331 7.228928 5.947045 9.042433 8.283010 8.552204 10.510724 11.292867 11.284806 12.667931 12.660804 13.305786 2.526053 4.728094 3.802148 3.725659 4.341156 1.770384 0.000000 2.470356 4.965080 5.140908 5.663156 6.997097 2.197290 2.797524 4.189656 2.744262 1.090889 3.460124 6.142971 6.060342 6.404180 7.290460 6.721966 8.706441 7.740138 8.485181 10.117349 10.990756 10.759314 12.317649 12.111668 12.839254 3.230404 4.329081 2.607745 2.975068 3.790280 1.767691 1.771125 0.000000 4.246729 4.376059 2.485839 2.772842 3.165081 2.207174 2.913393 3.059246 2.749521 3.465567 1.090321 5.276380 2.771192 6.140021 5.697996 3.099562 7.572774 7.232948 6.863462 8.907311 9.268449 10.008863 10.608647 11.261190 11.539105 3.148799 3.374596 3.759007 3.100884 2.519288 3.657548 3.802616 4.343207 0.000000 4.022689 4.589482 3.295827 3.046094 4.357169 2.189795 2.759358 3.560135 3.478920 2.773677 1.093239 5.788391 4.090185 6.745884 6.294918 3.732440 8.391599 7.987455 7.612362 9.815853 10.309317 10.846454 11.688477 12.164830 12.555547 2.445872 4.223415 4.338943 3.791235 3.743708 3.054704 2.605078 3.800459 1.771535 0.000000 4.556688 5.551577 4.086820 4.282481 4.896599 2.158982 3.490473 4.256269 2.772880 2.648385 1.093708 6.622589 4.496853 7.354946 7.238178 4.725322 9.060899 8.547603 8.447992 10.427237 10.881216 11.443271 12.222357 12.725242 13.089120 3.674846 4.515515 3.784820 2.586500 3.101299 2.355683 3.033517 3.647030 1.758391 1.767981 0.000000 0.966806 2.162439 3.794292 4.402006 5.979743 3.259955 1.954386 2.421497 3.834357 3.672107 4.491182 3.221331 4.929206 3.466859 4.482785 5.642710 5.786260 4.843702 5.612787 7.218856 8.240712 7.776267 9.560703 9.163552 9.978775 2.356988 2.778622 3.456584 4.813980 4.206190 4.734553 3.786633 3.384142 4.833683 4.620403 5.358359 0.000000 4.974210 3.750632 2.131829 3.240345 2.153786 4.224798 4.037918 2.823428 3.883568 5.763916 4.148518 3.695899 1.078338 4.308030 3.783128 3.158695 4.994557 4.911003 4.459354 6.104897 6.275477 7.292503 7.546493 8.411048 8.528760 4.641955 2.450727 4.365634 4.606751 2.899393 6.220935 6.284993 6.201765 3.263117 4.767452 4.849435 5.133574 0.000000 3.496000 2.625234 4.385756 5.392298 6.123110 5.180795 4.049608 3.244388 5.000838 6.063084 6.281085 2.143559 4.940516 1.083844 3.395876 6.282188 3.421216 2.161217 3.870310 4.674068 5.818688 5.075224 7.027777 6.425917 7.294284 4.721095 2.844432 4.437998 6.035481 4.822700 6.980920 6.462901 5.740624 6.162242 6.676893 7.159990 2.922997 4.698994 0.000000 5.267847 2.636153 2.931589 2.989976 3.582738 5.805748 4.608455 3.324526 6.269595 7.056579 5.907135 2.146368 3.298460 3.397625 1.083345 3.347485 3.419937 3.871824 2.159335 4.670797 5.065218 5.820158 6.416377 7.027605 7.289319 4.571554 3.815405 6.478130 7.275669 5.747666 7.912481 7.066076 7.385806 5.375009 5.858734 6.960934 4.781183 3.835462 4.281861 0.000000 6.446348 4.922654 3.130010 2.098175 2.155097 5.472218 5.107059 4.481064 6.236522 6.662805 4.527942 5.374090 3.141035 6.680367 4.859433 1.078951 7.086077 7.425889 5.849979 8.238299 8.252907 9.530352 9.523008 10.649023 10.652041 4.749243 5.173425 7.021280 6.842096 5.735185 7.118096 6.524512 7.493247 3.823068 4.190668 5.290190 6.496057 4.171196 7.254035 3.944422 0.000000 5.961474 4.544211 5.965861 6.957866 7.124273 7.415027 6.350094 5.228409 7.030100 8.444255 8.345214 3.380505 6.094026 2.139271 3.872013 7.537387 2.159305 1.083616 3.396670 2.728013 3.989564 2.783450 4.953985 4.046538 4.983621 6.985758 4.708297 6.505714 8.010420 6.590566 9.305026 8.884394 8.154119 7.999877 8.784870 9.219846 5.372261 5.653929 2.478474 4.955251 8.455088 0.000000 7.148561 4.547238 4.993747 5.310179 5.106417 7.868105 6.721165 5.279668 7.990854 9.186925 8.069293 3.379566 4.860626 3.870028 2.139281 5.335889 2.158043 3.396534 1.083575 2.725141 2.779734 3.986733 4.042791 4.950793 4.980071 6.882585 5.357134 8.046631 8.991111 7.303895 10.027253 9.332770 9.389882 7.412613 8.178816 9.069352 6.571554 4.966412 4.953682 2.474623 5.856703 4.300374 0.000000 8.605533 6.251920 6.423488 7.010677 6.167061 9.169339 8.236031 6.712011 8.926487 10.577504 9.394990 4.957696 5.885177 4.947670 4.035486 6.824768 2.722866 3.984609 2.776348 2.157637 1.084027 3.396694 2.145140 3.868048 3.396259 8.621762 6.440711 8.921883 9.834468 8.082197 11.318456 10.915272 10.725479 8.616738 9.715381 10.282616 8.124385 5.600998 5.935868 4.555186 7.403725 4.467838 2.340304 0.000000 7.990229 6.248873 7.739334 8.516591 8.641788 9.552514 8.352922 7.179032 9.297412 10.579635 10.389474 4.965902 7.827228 4.043968 4.954666 8.985090 2.724490 2.781284 3.985609 2.157346 3.396618 1.083991 3.868122 2.145347 3.396413 8.821277 6.831509 8.813756 10.302308 8.826378 11.493080 10.905338 10.308328 9.992526 10.711114 11.327463 7.265890 7.492933 4.570514 5.941825 9.759436 2.343683 4.465535 4.298636 0.000000 10.889374 8.604853 8.874964 9.463999 8.509398 11.548491 10.626208 9.113199 11.194132 12.944459 11.812954 7.256465 8.278223 7.013823 6.400551 9.218956 4.659159 5.808459 5.053040 3.410990 2.147347 3.868633 1.084386 3.395350 2.154221 11.043469 8.763400 11.112373 12.069052 10.330650 13.677573 13.318934 13.028564 11.016938 12.166585 12.670876 10.370091 7.903925 7.918760 6.938167 9.731322 5.935438 4.547515 2.462148 4.952498 0.000000 10.407743 8.603060 9.867158 10.628055 10.440382 11.850772 10.714936 9.460092 11.485077 12.942402 12.614475 7.262425 9.751057 6.406678 7.018685 10.915007 4.660382 5.056987 5.808630 3.410965 3.868520 2.147568 3.395235 1.084376 2.154030 11.199764 9.049762 11.018275 12.445233 10.915041 13.817581 13.308746 12.683204 12.119092 12.973541 13.527697 9.711449 9.334337 6.951173 7.921268 11.625497 4.551380 5.932547 4.952417 2.462672 4.295229 0.000000 11.666463 9.583117 10.351508 11.038335 10.402103 12.726760 11.696366 10.276832 12.320562 13.994427 13.244393 8.186001 9.952544 7.596989 7.596478 11.028344 5.386863 6.226306 6.224418 3.901506 3.401806 3.401937 2.155908 2.155935 1.084146 12.163040 9.864790 12.031039 13.233999 11.574516 14.797879 14.383670 13.896809 12.573291 13.618255 14.129510 11.048545 9.519387 8.336897 8.331590 11.629350 5.979948 5.976362 4.290871 4.291090 2.485773 2.485548 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5120354 0.0972831 0.0879036 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= 1.96D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.73D-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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03145165745 -1091.03145166 1 1.086288727650e+03 -6.807325516078e+03 2.495458742901e+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. PT1291.200S Fri Jul 9 00:19:19 2021 GINC-ALGODOR PAULAPLA 09-Jul-2021 0 Wavefunction bitertanol_RS CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0314517 RMSD=6.032e-09 Dipole=-0.8923001,0.8525153,-0.5810086 Quadrupole=6.4255441,-1.2996072,-5.1259369,-1.6389063,-2.8198955,-2.4187337 PG=C01 [X(C20H23N3O2)] 0 3.1497784629 2.070717771 1.2742262147 0 1.2057627742 0.2361887555 1.2901769956 0 2.1004656162 -1.0217694612 -0.481210408 0 2.603432295 -2.1160108528 0.1534351042 0 1.7557328181 -2.6803506181 -1.8685252188 0 4.4936308323 1.0573054821 -0.4702768785 0 3.4168826385 0.8182678975 0.6255922587 0 2.0561649375 0.2892866968 0.1389123153 0 3.9419863816 1.9035877679 -1.6306721392 0 5.671166053 1.8025550505 0.1918638464 0 5.0386356739 -0.2757086843 -1.0191649974 0 -0.1611117096 0.2078257247 1.0017987472 0 1.5913332907 -1.3807521711 -1.6743689534 0 -0.8544793495 1.4058196586 0.8609893924 0 -0.8149297744 -1.0141789503 0.8809646407 0 2.3768596418 -3.0785073654 -0.719601213 0 -2.9090976648 0.1596262951 0.4712388093 0 -2.2210343794 1.3773626933 0.5991297205 0 -2.1823719338 -1.0320557655 0.6186902934 0 -4.3665714517 0.1327572924 0.1860417736 0 -4.9150775984 -0.8395671513 -0.6658149835 0 -5.2313055243 1.0787620319 0.759432189 0 -6.2820354451 -0.864624811 -0.9351060132 0 -6.5982657132 1.0534107629 0.4896794117 0 -7.1302763829 0.0817030959 -0.3587915746 0 3.8158799956 0.1053866187 1.3566072504 0 1.629275016 0.9680304845 -0.5999085767 0 3.4929105023 2.8324320133 -1.270110239 0 4.7549626624 2.1649930117 -2.3139002826 0 3.1905177887 1.3577069301 -2.2081441885 0 6.4889983675 1.9037032642 -0.5268798961 0 6.0482657861 1.2491438999 1.0579124389 0 5.3864218088 2.8023201316 0.5226646527 0 4.3048707844 -0.8218211177 -1.612586532 0 5.3838545369 -0.9265591815 -0.2114588844 0 5.8920888701 -0.067292902 -1.6706084115 0 2.4160080706 1.9259798623 1.8868814209 0 1.1288093914 -0.6761460976 -2.346986775 0 -0.3201328783 2.3447932395 0.9477112308 0 -0.2587794768 -1.9363176727 0.9992551799 0 2.6651585372 -4.1000901329 -0.5262405762 0 -2.7528781359 2.313269966 0.4748576588 0 -2.6907380041 -1.9860924694 0.5444394249 0 -4.2660673204 -1.569855659 -1.1354738446 0 -4.8351548905 1.8282863723 1.4349425587 0 -6.6831171024 -1.6198958481 -1.6018836532 0 -7.2490699099 1.7892407353 0.9488964075 0 -8.1937756197 0.0620652236 -0.568450712 Gaussian 16 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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/water/CONF94/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF94 water 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 2134.5906676038 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 -0.0539309186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.673004 0.000000 3.707572 2.349631 0.000000 4.368451 2.962854 1.361292 0.000000 5.864546 4.334290 2.189606 2.263934 0.000000 2.424095 3.818836 3.170160 3.745905 4.839551 0.000000 1.435514 2.381080 2.518671 3.081335 4.606558 1.554817 0.000000 2.378744 1.432276 1.450994 2.466813 3.597056 2.627205 1.538906 0.000000 3.015619 4.335724 3.642825 4.596949 5.084169 1.538513 2.558199 3.048560 0.000000 2.756958 4.857944 4.602145 4.976708 6.298592 1.542860 2.497746 3.919313 2.514340 0.000000 3.785914 4.504000 3.078773 3.269850 4.157062 1.541180 2.555796 3.248922 2.515137 2.487140 0.000000 3.808750 1.397252 2.970850 3.709803 4.500513 4.955325 3.649139 2.380656 5.161485 6.100379 5.599596 0.000000 4.799543 3.398778 1.345998 2.214908 1.324266 3.977096 3.668534 2.508603 4.039105 5.501028 3.678900 3.571627 0.000000 4.080066 2.407662 4.052948 4.986088 5.564193 5.522320 4.318004 3.199983 5.427912 6.571847 6.410251 1.391321 4.491662 0.000000 5.038864 2.411239 3.217935 3.664496 4.116325 5.856425 4.618583 3.239267 6.119635 7.104807 6.198392 1.391177 3.529052 2.420404 0.000000 5.575596 4.049430 2.088874 1.319063 1.365413 4.652723 4.251594 3.490262 5.301032 5.958858 3.876915 4.494942 2.100239 5.748827 4.124413 0.000000 6.403674 4.196260 5.234365 5.972228 5.941431 7.516161 6.362048 4.978060 7.375418 8.740606 8.097980 2.799151 5.218264 2.434412 2.435412 6.312286 0.000000 5.457300 3.677331 5.059479 5.973088 6.194274 6.806820 5.665633 4.437358 6.575086 7.914132 7.619339 2.402757 5.225911 1.391709 2.788554 6.537160 1.404517 0.000000 6.203931 3.679510 4.421830 4.929031 4.940828 7.079569 5.897067 4.465571 7.154397 8.360338 7.442955 2.401993 4.429510 2.786619 1.392482 5.173546 1.403559 2.409808 0.000000 7.838071 5.681613 6.603085 7.323863 7.043964 8.932454 7.825937 6.424816 8.687256 10.175678 9.490906 4.284505 6.422497 3.796187 3.796385 7.523714 1.485358 2.514560 2.512907 0.000000 8.790644 6.515201 7.020336 7.669972 7.023867 9.600008 8.592887 7.107751 9.322201 10.944632 9.975931 5.145693 6.606319 4.884808 4.385685 7.628112 2.513013 3.711163 3.025671 1.404256 0.000000 8.455268 6.513637 7.726985 8.482743 8.357978 9.802399 8.653146 7.356327 9.515368 10.941202 10.510456 5.150159 7.649902 4.390204 4.888716 8.795147 2.514063 3.029289 3.710978 1.404089 2.410667 0.000000 10.122080 7.888650 8.396252 9.038939 8.293000 10.955586 9.966791 8.485907 10.614963 12.298900 11.336291 6.509029 7.924824 6.151361 5.762788 8.940033 3.795208 4.885910 4.387432 2.433258 1.393456 2.784285 0.000000 9.832334 7.887427 8.995384 9.738046 9.449412 11.133360 10.018830 8.695176 10.784971 12.295888 11.809346 6.512621 8.813500 5.766554 6.154267 9.954295 3.795939 4.390567 4.885277 2.433158 2.784179 1.393553 2.410161 0.000000 10.597285 8.498971 9.297270 9.991867 9.427057 11.665310 10.618573 9.202255 11.293004 12.928321 12.192057 7.101857 8.940693 6.528919 6.528519 10.025106 4.302717 5.166914 5.165045 2.817360 2.418700 2.418810 1.395417 1.395405 0.000000 2.076777 2.614237 2.755123 2.802188 4.733500 2.168640 1.096258 2.147835 3.489021 2.771118 2.699011 3.994101 4.042775 4.873297 4.787908 4.064308 6.783225 6.215789 6.149579 8.265802 9.011812 9.118972 10.400037 10.493081 11.079779 0.000000 2.653343 2.070599 2.048271 3.320816 3.864720 2.868677 2.172515 1.090314 2.699329 4.202406 3.653273 2.519695 2.583154 2.914604 3.477970 4.116756 4.732621 4.053409 4.473699 6.104554 6.789720 6.994829 8.127719 8.299814 8.807579 3.058325 0.000000 2.677984 4.304253 4.173264 5.225394 5.810909 2.189121 2.767007 3.243019 1.092898 2.818299 3.480342 5.040040 4.640080 5.047436 6.162875 6.040516 7.152754 6.185503 7.121142 8.436829 9.194728 9.127231 10.456100 10.396808 11.011317 3.800096 2.719982 0.000000 3.931940 5.413546 4.534376 5.389232 5.715863 2.166613 3.499249 4.100984 1.093647 2.692516 2.777379 6.244370 4.794774 6.490155 7.165054 5.974233 8.397399 7.600700 8.182165 9.673783 10.259300 10.504800 11.528009 11.746977 12.223807 4.312364 3.760374 1.768544 0.000000 3.554848 4.175561 3.135669 4.241278 4.298821 2.192835 2.893492 2.817260 1.093693 3.480164 2.738112 4.781148 3.215815 5.077785 5.586774 4.749505 6.769032 6.096398 6.524562 8.021361 8.538587 8.933724 9.812678 10.158304 10.562532 3.829731 2.275027 1.773743 1.763628 0.000000 3.797666 5.830513 5.274438 5.631923 6.724386 2.168198 3.456046 4.764413 2.775901 1.093468 2.663782 7.031132 6.007620 7.490042 7.990208 6.462913 9.610528 8.798273 9.226249 11.022155 11.730208 11.819503 13.074004 13.154196 13.741637 3.731893 4.949518 3.223580 2.503716 3.742290 0.000000 3.020431 4.952763 4.807398 4.899921 6.513893 2.188391 2.701246 4.207464 3.477527 1.094764 2.767450 6.296337 5.852005 6.907331 7.228928 5.947045 9.042433 8.283010 8.552204 10.510724 11.292867 11.284806 12.667931 12.660804 13.305786 2.526053 4.728094 3.802148 3.725659 4.341156 1.770384 0.000000 2.470356 4.965080 5.140908 5.663156 6.997097 2.197290 2.797524 4.189656 2.744262 1.090889 3.460124 6.142971 6.060342 6.404180 7.290460 6.721966 8.706441 7.740138 8.485181 10.117349 10.990756 10.759314 12.317649 12.111668 12.839254 3.230404 4.329081 2.607745 2.975068 3.790280 1.767691 1.771125 0.000000 4.246729 4.376059 2.485839 2.772842 3.165081 2.207174 2.913393 3.059246 2.749521 3.465567 1.090321 5.276380 2.771192 6.140021 5.697996 3.099562 7.572774 7.232948 6.863462 8.907311 9.268449 10.008863 10.608647 11.261190 11.539105 3.148799 3.374596 3.759007 3.100884 2.519288 3.657548 3.802616 4.343207 0.000000 4.022689 4.589482 3.295827 3.046094 4.357169 2.189795 2.759358 3.560135 3.478920 2.773677 1.093239 5.788391 4.090185 6.745884 6.294918 3.732440 8.391599 7.987455 7.612362 9.815853 10.309317 10.846454 11.688477 12.164830 12.555547 2.445872 4.223415 4.338943 3.791235 3.743708 3.054704 2.605078 3.800459 1.771535 0.000000 4.556688 5.551577 4.086820 4.282481 4.896599 2.158982 3.490473 4.256269 2.772880 2.648385 1.093708 6.622589 4.496853 7.354946 7.238178 4.725322 9.060899 8.547603 8.447992 10.427237 10.881216 11.443271 12.222357 12.725242 13.089120 3.674846 4.515515 3.784820 2.586500 3.101299 2.355683 3.033517 3.647030 1.758391 1.767981 0.000000 0.966806 2.162439 3.794292 4.402006 5.979743 3.259955 1.954386 2.421497 3.834357 3.672107 4.491182 3.221331 4.929206 3.466859 4.482785 5.642710 5.786260 4.843702 5.612787 7.218856 8.240712 7.776267 9.560703 9.163552 9.978775 2.356988 2.778622 3.456584 4.813980 4.206190 4.734553 3.786633 3.384142 4.833683 4.620403 5.358359 0.000000 4.974210 3.750632 2.131829 3.240345 2.153786 4.224798 4.037918 2.823428 3.883568 5.763916 4.148518 3.695899 1.078338 4.308030 3.783128 3.158695 4.994557 4.911003 4.459354 6.104897 6.275477 7.292503 7.546493 8.411048 8.528760 4.641955 2.450727 4.365634 4.606751 2.899393 6.220935 6.284993 6.201765 3.263117 4.767452 4.849435 5.133574 0.000000 3.496000 2.625234 4.385756 5.392298 6.123110 5.180795 4.049608 3.244388 5.000838 6.063084 6.281085 2.143559 4.940516 1.083844 3.395876 6.282188 3.421216 2.161217 3.870310 4.674068 5.818688 5.075224 7.027777 6.425917 7.294284 4.721095 2.844432 4.437998 6.035481 4.822700 6.980920 6.462901 5.740624 6.162242 6.676893 7.159990 2.922997 4.698994 0.000000 5.267847 2.636153 2.931589 2.989976 3.582738 5.805748 4.608455 3.324526 6.269595 7.056579 5.907135 2.146368 3.298460 3.397625 1.083345 3.347485 3.419937 3.871824 2.159335 4.670797 5.065218 5.820158 6.416377 7.027605 7.289319 4.571554 3.815405 6.478130 7.275669 5.747666 7.912481 7.066076 7.385806 5.375009 5.858734 6.960934 4.781183 3.835462 4.281861 0.000000 6.446348 4.922654 3.130010 2.098175 2.155097 5.472218 5.107059 4.481064 6.236522 6.662805 4.527942 5.374090 3.141035 6.680367 4.859433 1.078951 7.086077 7.425889 5.849979 8.238299 8.252907 9.530352 9.523008 10.649023 10.652041 4.749243 5.173425 7.021280 6.842096 5.735185 7.118096 6.524512 7.493247 3.823068 4.190668 5.290190 6.496057 4.171196 7.254035 3.944422 0.000000 5.961474 4.544211 5.965861 6.957866 7.124273 7.415027 6.350094 5.228409 7.030100 8.444255 8.345214 3.380505 6.094026 2.139271 3.872013 7.537387 2.159305 1.083616 3.396670 2.728013 3.989564 2.783450 4.953985 4.046538 4.983621 6.985758 4.708297 6.505714 8.010420 6.590566 9.305026 8.884394 8.154119 7.999877 8.784870 9.219846 5.372261 5.653929 2.478474 4.955251 8.455088 0.000000 7.148561 4.547238 4.993747 5.310179 5.106417 7.868105 6.721165 5.279668 7.990854 9.186925 8.069293 3.379566 4.860626 3.870028 2.139281 5.335889 2.158043 3.396534 1.083575 2.725141 2.779734 3.986733 4.042791 4.950793 4.980071 6.882585 5.357134 8.046631 8.991111 7.303895 10.027253 9.332770 9.389882 7.412613 8.178816 9.069352 6.571554 4.966412 4.953682 2.474623 5.856703 4.300374 0.000000 8.605533 6.251920 6.423488 7.010677 6.167061 9.169339 8.236031 6.712011 8.926487 10.577504 9.394990 4.957696 5.885177 4.947670 4.035486 6.824768 2.722866 3.984609 2.776348 2.157637 1.084027 3.396694 2.145140 3.868048 3.396259 8.621762 6.440711 8.921883 9.834468 8.082197 11.318456 10.915272 10.725479 8.616738 9.715381 10.282616 8.124385 5.600998 5.935868 4.555186 7.403725 4.467838 2.340304 0.000000 7.990229 6.248873 7.739334 8.516591 8.641788 9.552514 8.352922 7.179032 9.297412 10.579635 10.389474 4.965902 7.827228 4.043968 4.954666 8.985090 2.724490 2.781284 3.985609 2.157346 3.396618 1.083991 3.868122 2.145347 3.396413 8.821277 6.831509 8.813756 10.302308 8.826378 11.493080 10.905338 10.308328 9.992526 10.711114 11.327463 7.265890 7.492933 4.570514 5.941825 9.759436 2.343683 4.465535 4.298636 0.000000 10.889374 8.604853 8.874964 9.463999 8.509398 11.548491 10.626208 9.113199 11.194132 12.944459 11.812954 7.256465 8.278223 7.013823 6.400551 9.218956 4.659159 5.808459 5.053040 3.410990 2.147347 3.868633 1.084386 3.395350 2.154221 11.043469 8.763400 11.112373 12.069052 10.330650 13.677573 13.318934 13.028564 11.016938 12.166585 12.670876 10.370091 7.903925 7.918760 6.938167 9.731322 5.935438 4.547515 2.462148 4.952498 0.000000 10.407743 8.603060 9.867158 10.628055 10.440382 11.850772 10.714936 9.460092 11.485077 12.942402 12.614475 7.262425 9.751057 6.406678 7.018685 10.915007 4.660382 5.056987 5.808630 3.410965 3.868520 2.147568 3.395235 1.084376 2.154030 11.199764 9.049762 11.018275 12.445233 10.915041 13.817581 13.308746 12.683204 12.119092 12.973541 13.527697 9.711449 9.334337 6.951173 7.921268 11.625497 4.551380 5.932547 4.952417 2.462672 4.295229 0.000000 11.666463 9.583117 10.351508 11.038335 10.402103 12.726760 11.696366 10.276832 12.320562 13.994427 13.244393 8.186001 9.952544 7.596989 7.596478 11.028344 5.386863 6.226306 6.224418 3.901506 3.401806 3.401937 2.155908 2.155935 1.084146 12.163040 9.864790 12.031039 13.233999 11.574516 14.797879 14.383670 13.896809 12.573291 13.618255 14.129510 11.048545 9.519387 8.336897 8.331590 11.629350 5.979948 5.976362 4.290871 4.291090 2.485773 2.485548 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5120354 0.0972831 0.0879036 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= 1.96D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.73D-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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03145165745 -1091.03145166 1 1.086288727650e+03 -6.807325516078e+03 2.495458742901e+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 4.7037 263.59 0.7127 0.000 90 91 0.69857 -1090.85859415 2 Singlet-A 4.8304 256.67 0.0024 0.000 88 91 -0.28650 89 91 -0.22408 90 92 0.58768 3 Singlet-A 4.9332 251.32 0.0003 0.000 88 91 0.24041 89 91 -0.39122 90 92 -0.10203 90 93 0.50633 4 Singlet-A 5.3405 232.16 0.0058 0.000 90 93 0.10630 90 94 0.69051 5 Singlet-A 5.5251 224.40 0.0251 0.000 86 93 -0.13880 88 91 0.30858 89 91 0.45453 90 92 0.29359 90 93 0.25719 6 Singlet-A 5.6298 220.23 0.1356 0.000 86 92 0.19696 88 91 0.45038 89 91 -0.21109 90 92 0.18984 90 93 -0.34877 90 95 -0.16245 7 Singlet-A 5.7858 214.29 0.0032 0.000 86 91 0.43996 87 91 -0.31773 89 92 0.18792 90 96 -0.39795 8 Singlet-A 5.8137 213.26 0.0151 0.000 89 92 0.64738 89 93 -0.15752 90 95 0.10513 90 96 0.16513 9 Singlet-A 5.8359 212.45 0.0197 0.000 89 92 -0.10283 90 95 0.62185 90 97 0.22166 10 Singlet-A 5.9168 209.55 0.0025 0.000 86 91 0.23486 87 91 0.58329 90 96 -0.21834 PT81959S Fri Jul 9 03:27:28 2021 GINC-ALGODOR PAULAPLA 09-Jul-2021 0 Electronicspectrum bitertanol_RS CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0314517 RMSD=6.008e-09 PG=C01 [X(C20H23N3O2)] 0 3.1497784629 2.070717771 1.2742262147 0 1.2057627742 0.2361887555 1.2901769956 0 2.1004656162 -1.0217694612 -0.481210408 0 2.603432295 -2.1160108528 0.1534351042 0 1.7557328181 -2.6803506181 -1.8685252188 0 4.4936308323 1.0573054821 -0.4702768785 0 3.4168826385 0.8182678975 0.6255922587 0 2.0561649375 0.2892866968 0.1389123153 0 3.9419863816 1.9035877679 -1.6306721392 0 5.671166053 1.8025550505 0.1918638464 0 5.0386356739 -0.2757086843 -1.0191649974 0 -0.1611117096 0.2078257247 1.0017987472 0 1.5913332907 -1.3807521711 -1.6743689534 0 -0.8544793495 1.4058196586 0.8609893924 0 -0.8149297744 -1.0141789503 0.8809646407 0 2.3768596418 -3.0785073654 -0.719601213 0 -2.9090976648 0.1596262951 0.4712388093 0 -2.2210343794 1.3773626933 0.5991297205 0 -2.1823719338 -1.0320557655 0.6186902934 0 -4.3665714517 0.1327572924 0.1860417736 0 -4.9150775984 -0.8395671513 -0.6658149835 0 -5.2313055243 1.0787620319 0.759432189 0 -6.2820354451 -0.864624811 -0.9351060132 0 -6.5982657132 1.0534107629 0.4896794117 0 -7.1302763829 0.0817030959 -0.3587915746 0 3.8158799956 0.1053866187 1.3566072504 0 1.629275016 0.9680304845 -0.5999085767 0 3.4929105023 2.8324320133 -1.270110239 0 4.7549626624 2.1649930117 -2.3139002826 0 3.1905177887 1.3577069301 -2.2081441885 0 6.4889983675 1.9037032642 -0.5268798961 0 6.0482657861 1.2491438999 1.0579124389 0 5.3864218088 2.8023201316 0.5226646527 0 4.3048707844 -0.8218211177 -1.612586532 0 5.3838545369 -0.9265591815 -0.2114588844 0 5.8920888701 -0.067292902 -1.6706084115 0 2.4160080706 1.9259798623 1.8868814209 0 1.1288093914 -0.6761460976 -2.346986775 0 -0.3201328783 2.3447932395 0.9477112308 0 -0.2587794768 -1.9363176727 0.9992551799 0 2.6651585372 -4.1000901329 -0.5262405762 0 -2.7528781359 2.313269966 0.4748576588 0 -2.6907380041 -1.9860924694 0.5444394249 0 -4.2660673204 -1.569855659 -1.1354738446 0 -4.8351548905 1.8282863723 1.4349425587 0 -6.6831171024 -1.6198958481 -1.6018836532 0 -7.2490699099 1.7892407353 0.9488964075 0 -8.1937756197 0.0620652236 -0.568450712 Gaussian 16 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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/water/CONF94/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bitertanol_RS CONF94 water 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 2134.5906676038 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 -0.0539309186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.673004 0.000000 3.707572 2.349631 0.000000 4.368451 2.962854 1.361292 0.000000 5.864546 4.334290 2.189606 2.263934 0.000000 2.424095 3.818836 3.170160 3.745905 4.839551 0.000000 1.435514 2.381080 2.518671 3.081335 4.606558 1.554817 0.000000 2.378744 1.432276 1.450994 2.466813 3.597056 2.627205 1.538906 0.000000 3.015619 4.335724 3.642825 4.596949 5.084169 1.538513 2.558199 3.048560 0.000000 2.756958 4.857944 4.602145 4.976708 6.298592 1.542860 2.497746 3.919313 2.514340 0.000000 3.785914 4.504000 3.078773 3.269850 4.157062 1.541180 2.555796 3.248922 2.515137 2.487140 0.000000 3.808750 1.397252 2.970850 3.709803 4.500513 4.955325 3.649139 2.380656 5.161485 6.100379 5.599596 0.000000 4.799543 3.398778 1.345998 2.214908 1.324266 3.977096 3.668534 2.508603 4.039105 5.501028 3.678900 3.571627 0.000000 4.080066 2.407662 4.052948 4.986088 5.564193 5.522320 4.318004 3.199983 5.427912 6.571847 6.410251 1.391321 4.491662 0.000000 5.038864 2.411239 3.217935 3.664496 4.116325 5.856425 4.618583 3.239267 6.119635 7.104807 6.198392 1.391177 3.529052 2.420404 0.000000 5.575596 4.049430 2.088874 1.319063 1.365413 4.652723 4.251594 3.490262 5.301032 5.958858 3.876915 4.494942 2.100239 5.748827 4.124413 0.000000 6.403674 4.196260 5.234365 5.972228 5.941431 7.516161 6.362048 4.978060 7.375418 8.740606 8.097980 2.799151 5.218264 2.434412 2.435412 6.312286 0.000000 5.457300 3.677331 5.059479 5.973088 6.194274 6.806820 5.665633 4.437358 6.575086 7.914132 7.619339 2.402757 5.225911 1.391709 2.788554 6.537160 1.404517 0.000000 6.203931 3.679510 4.421830 4.929031 4.940828 7.079569 5.897067 4.465571 7.154397 8.360338 7.442955 2.401993 4.429510 2.786619 1.392482 5.173546 1.403559 2.409808 0.000000 7.838071 5.681613 6.603085 7.323863 7.043964 8.932454 7.825937 6.424816 8.687256 10.175678 9.490906 4.284505 6.422497 3.796187 3.796385 7.523714 1.485358 2.514560 2.512907 0.000000 8.790644 6.515201 7.020336 7.669972 7.023867 9.600008 8.592887 7.107751 9.322201 10.944632 9.975931 5.145693 6.606319 4.884808 4.385685 7.628112 2.513013 3.711163 3.025671 1.404256 0.000000 8.455268 6.513637 7.726985 8.482743 8.357978 9.802399 8.653146 7.356327 9.515368 10.941202 10.510456 5.150159 7.649902 4.390204 4.888716 8.795147 2.514063 3.029289 3.710978 1.404089 2.410667 0.000000 10.122080 7.888650 8.396252 9.038939 8.293000 10.955586 9.966791 8.485907 10.614963 12.298900 11.336291 6.509029 7.924824 6.151361 5.762788 8.940033 3.795208 4.885910 4.387432 2.433258 1.393456 2.784285 0.000000 9.832334 7.887427 8.995384 9.738046 9.449412 11.133360 10.018830 8.695176 10.784971 12.295888 11.809346 6.512621 8.813500 5.766554 6.154267 9.954295 3.795939 4.390567 4.885277 2.433158 2.784179 1.393553 2.410161 0.000000 10.597285 8.498971 9.297270 9.991867 9.427057 11.665310 10.618573 9.202255 11.293004 12.928321 12.192057 7.101857 8.940693 6.528919 6.528519 10.025106 4.302717 5.166914 5.165045 2.817360 2.418700 2.418810 1.395417 1.395405 0.000000 2.076777 2.614237 2.755123 2.802188 4.733500 2.168640 1.096258 2.147835 3.489021 2.771118 2.699011 3.994101 4.042775 4.873297 4.787908 4.064308 6.783225 6.215789 6.149579 8.265802 9.011812 9.118972 10.400037 10.493081 11.079779 0.000000 2.653343 2.070599 2.048271 3.320816 3.864720 2.868677 2.172515 1.090314 2.699329 4.202406 3.653273 2.519695 2.583154 2.914604 3.477970 4.116756 4.732621 4.053409 4.473699 6.104554 6.789720 6.994829 8.127719 8.299814 8.807579 3.058325 0.000000 2.677984 4.304253 4.173264 5.225394 5.810909 2.189121 2.767007 3.243019 1.092898 2.818299 3.480342 5.040040 4.640080 5.047436 6.162875 6.040516 7.152754 6.185503 7.121142 8.436829 9.194728 9.127231 10.456100 10.396808 11.011317 3.800096 2.719982 0.000000 3.931940 5.413546 4.534376 5.389232 5.715863 2.166613 3.499249 4.100984 1.093647 2.692516 2.777379 6.244370 4.794774 6.490155 7.165054 5.974233 8.397399 7.600700 8.182165 9.673783 10.259300 10.504800 11.528009 11.746977 12.223807 4.312364 3.760374 1.768544 0.000000 3.554848 4.175561 3.135669 4.241278 4.298821 2.192835 2.893492 2.817260 1.093693 3.480164 2.738112 4.781148 3.215815 5.077785 5.586774 4.749505 6.769032 6.096398 6.524562 8.021361 8.538587 8.933724 9.812678 10.158304 10.562532 3.829731 2.275027 1.773743 1.763628 0.000000 3.797666 5.830513 5.274438 5.631923 6.724386 2.168198 3.456046 4.764413 2.775901 1.093468 2.663782 7.031132 6.007620 7.490042 7.990208 6.462913 9.610528 8.798273 9.226249 11.022155 11.730208 11.819503 13.074004 13.154196 13.741637 3.731893 4.949518 3.223580 2.503716 3.742290 0.000000 3.020431 4.952763 4.807398 4.899921 6.513893 2.188391 2.701246 4.207464 3.477527 1.094764 2.767450 6.296337 5.852005 6.907331 7.228928 5.947045 9.042433 8.283010 8.552204 10.510724 11.292867 11.284806 12.667931 12.660804 13.305786 2.526053 4.728094 3.802148 3.725659 4.341156 1.770384 0.000000 2.470356 4.965080 5.140908 5.663156 6.997097 2.197290 2.797524 4.189656 2.744262 1.090889 3.460124 6.142971 6.060342 6.404180 7.290460 6.721966 8.706441 7.740138 8.485181 10.117349 10.990756 10.759314 12.317649 12.111668 12.839254 3.230404 4.329081 2.607745 2.975068 3.790280 1.767691 1.771125 0.000000 4.246729 4.376059 2.485839 2.772842 3.165081 2.207174 2.913393 3.059246 2.749521 3.465567 1.090321 5.276380 2.771192 6.140021 5.697996 3.099562 7.572774 7.232948 6.863462 8.907311 9.268449 10.008863 10.608647 11.261190 11.539105 3.148799 3.374596 3.759007 3.100884 2.519288 3.657548 3.802616 4.343207 0.000000 4.022689 4.589482 3.295827 3.046094 4.357169 2.189795 2.759358 3.560135 3.478920 2.773677 1.093239 5.788391 4.090185 6.745884 6.294918 3.732440 8.391599 7.987455 7.612362 9.815853 10.309317 10.846454 11.688477 12.164830 12.555547 2.445872 4.223415 4.338943 3.791235 3.743708 3.054704 2.605078 3.800459 1.771535 0.000000 4.556688 5.551577 4.086820 4.282481 4.896599 2.158982 3.490473 4.256269 2.772880 2.648385 1.093708 6.622589 4.496853 7.354946 7.238178 4.725322 9.060899 8.547603 8.447992 10.427237 10.881216 11.443271 12.222357 12.725242 13.089120 3.674846 4.515515 3.784820 2.586500 3.101299 2.355683 3.033517 3.647030 1.758391 1.767981 0.000000 0.966806 2.162439 3.794292 4.402006 5.979743 3.259955 1.954386 2.421497 3.834357 3.672107 4.491182 3.221331 4.929206 3.466859 4.482785 5.642710 5.786260 4.843702 5.612787 7.218856 8.240712 7.776267 9.560703 9.163552 9.978775 2.356988 2.778622 3.456584 4.813980 4.206190 4.734553 3.786633 3.384142 4.833683 4.620403 5.358359 0.000000 4.974210 3.750632 2.131829 3.240345 2.153786 4.224798 4.037918 2.823428 3.883568 5.763916 4.148518 3.695899 1.078338 4.308030 3.783128 3.158695 4.994557 4.911003 4.459354 6.104897 6.275477 7.292503 7.546493 8.411048 8.528760 4.641955 2.450727 4.365634 4.606751 2.899393 6.220935 6.284993 6.201765 3.263117 4.767452 4.849435 5.133574 0.000000 3.496000 2.625234 4.385756 5.392298 6.123110 5.180795 4.049608 3.244388 5.000838 6.063084 6.281085 2.143559 4.940516 1.083844 3.395876 6.282188 3.421216 2.161217 3.870310 4.674068 5.818688 5.075224 7.027777 6.425917 7.294284 4.721095 2.844432 4.437998 6.035481 4.822700 6.980920 6.462901 5.740624 6.162242 6.676893 7.159990 2.922997 4.698994 0.000000 5.267847 2.636153 2.931589 2.989976 3.582738 5.805748 4.608455 3.324526 6.269595 7.056579 5.907135 2.146368 3.298460 3.397625 1.083345 3.347485 3.419937 3.871824 2.159335 4.670797 5.065218 5.820158 6.416377 7.027605 7.289319 4.571554 3.815405 6.478130 7.275669 5.747666 7.912481 7.066076 7.385806 5.375009 5.858734 6.960934 4.781183 3.835462 4.281861 0.000000 6.446348 4.922654 3.130010 2.098175 2.155097 5.472218 5.107059 4.481064 6.236522 6.662805 4.527942 5.374090 3.141035 6.680367 4.859433 1.078951 7.086077 7.425889 5.849979 8.238299 8.252907 9.530352 9.523008 10.649023 10.652041 4.749243 5.173425 7.021280 6.842096 5.735185 7.118096 6.524512 7.493247 3.823068 4.190668 5.290190 6.496057 4.171196 7.254035 3.944422 0.000000 5.961474 4.544211 5.965861 6.957866 7.124273 7.415027 6.350094 5.228409 7.030100 8.444255 8.345214 3.380505 6.094026 2.139271 3.872013 7.537387 2.159305 1.083616 3.396670 2.728013 3.989564 2.783450 4.953985 4.046538 4.983621 6.985758 4.708297 6.505714 8.010420 6.590566 9.305026 8.884394 8.154119 7.999877 8.784870 9.219846 5.372261 5.653929 2.478474 4.955251 8.455088 0.000000 7.148561 4.547238 4.993747 5.310179 5.106417 7.868105 6.721165 5.279668 7.990854 9.186925 8.069293 3.379566 4.860626 3.870028 2.139281 5.335889 2.158043 3.396534 1.083575 2.725141 2.779734 3.986733 4.042791 4.950793 4.980071 6.882585 5.357134 8.046631 8.991111 7.303895 10.027253 9.332770 9.389882 7.412613 8.178816 9.069352 6.571554 4.966412 4.953682 2.474623 5.856703 4.300374 0.000000 8.605533 6.251920 6.423488 7.010677 6.167061 9.169339 8.236031 6.712011 8.926487 10.577504 9.394990 4.957696 5.885177 4.947670 4.035486 6.824768 2.722866 3.984609 2.776348 2.157637 1.084027 3.396694 2.145140 3.868048 3.396259 8.621762 6.440711 8.921883 9.834468 8.082197 11.318456 10.915272 10.725479 8.616738 9.715381 10.282616 8.124385 5.600998 5.935868 4.555186 7.403725 4.467838 2.340304 0.000000 7.990229 6.248873 7.739334 8.516591 8.641788 9.552514 8.352922 7.179032 9.297412 10.579635 10.389474 4.965902 7.827228 4.043968 4.954666 8.985090 2.724490 2.781284 3.985609 2.157346 3.396618 1.083991 3.868122 2.145347 3.396413 8.821277 6.831509 8.813756 10.302308 8.826378 11.493080 10.905338 10.308328 9.992526 10.711114 11.327463 7.265890 7.492933 4.570514 5.941825 9.759436 2.343683 4.465535 4.298636 0.000000 10.889374 8.604853 8.874964 9.463999 8.509398 11.548491 10.626208 9.113199 11.194132 12.944459 11.812954 7.256465 8.278223 7.013823 6.400551 9.218956 4.659159 5.808459 5.053040 3.410990 2.147347 3.868633 1.084386 3.395350 2.154221 11.043469 8.763400 11.112373 12.069052 10.330650 13.677573 13.318934 13.028564 11.016938 12.166585 12.670876 10.370091 7.903925 7.918760 6.938167 9.731322 5.935438 4.547515 2.462148 4.952498 0.000000 10.407743 8.603060 9.867158 10.628055 10.440382 11.850772 10.714936 9.460092 11.485077 12.942402 12.614475 7.262425 9.751057 6.406678 7.018685 10.915007 4.660382 5.056987 5.808630 3.410965 3.868520 2.147568 3.395235 1.084376 2.154030 11.199764 9.049762 11.018275 12.445233 10.915041 13.817581 13.308746 12.683204 12.119092 12.973541 13.527697 9.711449 9.334337 6.951173 7.921268 11.625497 4.551380 5.932547 4.952417 2.462672 4.295229 0.000000 11.666463 9.583117 10.351508 11.038335 10.402103 12.726760 11.696366 10.276832 12.320562 13.994427 13.244393 8.186001 9.952544 7.596989 7.596478 11.028344 5.386863 6.226306 6.224418 3.901506 3.401806 3.401937 2.155908 2.155935 1.084146 12.163040 9.864790 12.031039 13.233999 11.574516 14.797879 14.383670 13.896809 12.573291 13.618255 14.129510 11.048545 9.519387 8.336897 8.331590 11.629350 5.979948 5.976362 4.290871 4.291090 2.485773 2.485548 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5120354 0.0972831 0.0879036 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= 1.22D-06 NBF= 1182 NBsUse= 1178 1.00D-06 EigRej= 9.39D-07 NBFU= 1178 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 1288 1288 1288 1288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03799001826 -1091.10382886560 -0.065838847334 -1091.10387962167 -0.000050756079 -1091.10409938209 -0.000219760413 -1091.10412075280 -0.000021370715 -1091.10412554327 -0.000004790468 -1091.10412573011 -0.000000186845 -1091.10412576720 -0.000000037081 -1091.10412576838 -0.000000001185 -1091.10412576875 -0.000000000374 -1091.10412576858 0.000000000176 -1091.10412576882 -0.000000000239 -1091.10412577 12 1.085950511430e+03 -6.807400999862e+03 2.495799768793e+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. PT62168.100S Fri Jul 9 05:55:02 2021 GINC-ALGODOR PAULAPLA 09-Jul-2021 0 Single Point bitertanol_RS CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1041258 RMSD=2.172e-09 Dipole=-0.8531411,0.8634581,-0.5375258 Quadrupole=6.0957723,-1.2748467,-4.8209256,-1.4477312,-2.6762711,-2.4123121 PG=C01 [X(C20H23N3O2)] 0 3.1497784629 2.070717771 1.2742262147 0 1.2057627742 0.2361887555 1.2901769956 0 2.1004656162 -1.0217694612 -0.481210408 0 2.603432295 -2.1160108528 0.1534351042 0 1.7557328181 -2.6803506181 -1.8685252188 0 4.4936308323 1.0573054821 -0.4702768785 0 3.4168826385 0.8182678975 0.6255922587 0 2.0561649375 0.2892866968 0.1389123153 0 3.9419863816 1.9035877679 -1.6306721392 0 5.671166053 1.8025550505 0.1918638464 0 5.0386356739 -0.2757086843 -1.0191649974 0 -0.1611117096 0.2078257247 1.0017987472 0 1.5913332907 -1.3807521711 -1.6743689534 0 -0.8544793495 1.4058196586 0.8609893924 0 -0.8149297744 -1.0141789503 0.8809646407 0 2.3768596418 -3.0785073654 -0.719601213 0 -2.9090976648 0.1596262951 0.4712388093 0 -2.2210343794 1.3773626933 0.5991297205 0 -2.1823719338 -1.0320557655 0.6186902934 0 -4.3665714517 0.1327572924 0.1860417736 0 -4.9150775984 -0.8395671513 -0.6658149835 0 -5.2313055243 1.0787620319 0.759432189 0 -6.2820354451 -0.864624811 -0.9351060132 0 -6.5982657132 1.0534107629 0.4896794117 0 -7.1302763829 0.0817030959 -0.3587915746 0 3.8158799956 0.1053866187 1.3566072504 0 1.629275016 0.9680304845 -0.5999085767 0 3.4929105023 2.8324320133 -1.270110239 0 4.7549626624 2.1649930117 -2.3139002826 0 3.1905177887 1.3577069301 -2.2081441885 0 6.4889983675 1.9037032642 -0.5268798961 0 6.0482657861 1.2491438999 1.0579124389 0 5.3864218088 2.8023201316 0.5226646527 0 4.3048707844 -0.8218211177 -1.612586532 0 5.3838545369 -0.9265591815 -0.2114588844 0 5.8920888701 -0.067292902 -1.6706084115 0 2.4160080706 1.9259798623 1.8868814209 0 1.1288093914 -0.6761460976 -2.346986775 0 -0.3201328783 2.3447932395 0.9477112308 0 -0.2587794768 -1.9363176727 0.9992551799 0 2.6651585372 -4.1000901329 -0.5262405762 0 -2.7528781359 2.313269966 0.4748576588 0 -2.6907380041 -1.9860924694 0.5444394249 0 -4.2660673204 -1.569855659 -1.1354738446 0 -4.8351548905 1.8282863723 1.4349425587 0 -6.6831171024 -1.6198958481 -1.6018836532 0 -7.2490699099 1.7892407353 0.9488964075 0 -8.1937756197 0.0620652236 -0.568450712