Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bitertanol_RS CONF76 water EM64L-G16RevC.01 19-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 scf=xqc 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-2524126/Gau-93912.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2524126/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF76/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=2,8=3,13=1,38=5,53=1/2,8 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=2,8=3,13=1,38=5,53=1/2,8 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 CONF76 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 1.4056 0.9672 1.3928 1.36 1.3389 1.454 1.3344 1.3075 1.3095 1.3463 1.5437 1.5299 1.5333 1.5299 1.5381 1.1016 1.0935 1.0919 1.0895 1.0901 1.0913 1.0924 1.0898 1.0925 1.091 1.0917 1.3927 1.3888 1.0788 1.3809 1.0825 1.3888 1.0801 1.0783 1.3972 1.3912 1.4756 1.0826 1.0825 1.3961 1.3961 1.387 1.083 1.3872 1.083 1.3886 1.0821 1.3885 1.0822 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.651 121.2992 121.468 109.5713 128.866 102.4863 102.3192 113.6786 107.2105 109.6113 108.6629 109.3161 108.2051 109.0649 111.0405 110.9676 115.2054 105.8843 104.4703 110.1544 108.7341 112.6098 110.0847 105.5612 109.6624 109.3406 112.8602 112.2125 106.9332 107.2164 107.9935 110.102 111.5708 112.2595 107.4604 107.3334 107.9008 112.028 109.9886 112.7866 107.3093 107.9094 106.5232 115.1284 125.305 119.5662 110.4412 123.1963 126.3578 120.1767 119.5974 120.2251 119.5301 122.5796 117.8869 115.1797 121.6051 123.2152 117.6723 121.0274 121.3003 121.2691 118.6886 120.0309 121.7825 118.1947 120.0142 120.7196 120.8456 118.4346 120.7916 119.8528 119.3445 120.771 119.847 119.3682 120.2518 119.6168 120.1299 120.2654 119.6295 120.1027 119.4856 120.2516 120.2628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -179.0929 52.9037 -62.8261 -77.5191 161.7673 40.0235 -175.1109 4.6558 -177.2038 -0.4455 -61.3583 58.5412 176.8172 122.5655 -117.535 0.741 0.4974 -178.757 176.946 -2.3084 0.2667 -179.6598 -0.3072 178.9181 0.0177 179.9429 -57.9976 67.6291 -177.4684 62.1101 -172.2631 -57.3607 179.3406 -55.0326 59.8698 171.9327 -69.188 53.1065 52.6494 171.5286 -66.1769 -65.2433 53.636 175.9305 175.1526 55.9261 -65.3354 -61.5911 179.1825 57.9209 57.0041 -62.2223 176.5161 -51.4527 -170.708 70.5376 -176.6684 64.0762 -54.6782 65.1524 -54.103 -172.8574 50.5292 -70.2273 174.0527 -74.0719 165.1715 49.4515 170.2145 49.4579 -66.2621 179.9841 -0.3602 0.203 179.8587 179.7088 -0.9747 -0.534 178.7825 0.324 179.0957 -179.3295 -0.5579 0.3541 179.2899 -178.9943 -0.0585 -0.499 -179.2544 179.434 0.6786 0.1591 -178.7578 -179.7738 1.3094 40.0086 -139.7891 -140.0608 40.1414 -179.7748 1.4464 0.0277 -178.7511 179.7225 1.0859 -0.0798 -178.7163 0.054 -179.5035 178.839 -0.7185 0.0504 -179.3865 178.6934 -0.7435 -0.084 179.8679 179.4713 -0.5768 0.0322 -179.9197 179.4665 -0.4855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2136.9342780432 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= 1.06D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 5.89D-07 NBFU= 685 Berny optimization. local minimum Step number 171 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00005 0.00010 0.00032 0.00064 0.00092 0.00105 0.00176 0.00313 0.00466 0.00646 0.00783 0.00904 0.01071 0.01266 0.01434 0.01464 0.01689 0.01859 0.01964 0.02036 0.02054 0.02150 0.02215 0.02219 0.02230 0.02239 0.02244 0.02258 0.02332 0.02418 0.02549 0.02820 0.03353 0.03449 0.04152 0.04320 0.04513 0.04746 0.04928 0.05256 0.05312 0.05510 0.05604 0.05646 0.06025 0.06185 0.07116 0.07820 0.08145 0.10369 0.11084 0.12179 0.12313 0.13560 0.14058 0.14339 0.14807 0.14923 0.15436 0.15663 0.15711 0.15858 0.15909 0.15952 0.15968 0.15990 0.16004 0.16016 0.16032 0.16050 0.16179 0.16266 0.16813 0.17588 0.18653 0.19458 0.20948 0.21452 0.21838 0.22079 0.22439 0.22698 0.23180 0.24156 0.24516 0.25455 0.26524 0.27300 0.27958 0.28378 0.28712 0.29860 0.31029 0.31711 0.32199 0.33407 0.34026 0.34223 0.34499 0.34547 0.34619 0.34659 0.34711 0.34724 0.34846 0.34945 0.35407 0.35475 0.35655 0.35666 0.35686 0.35725 0.35747 0.35761 0.36100 0.36419 0.36946 0.39261 0.39648 0.41037 0.41969 0.42781 0.44117 0.45084 0.45766 0.46393 0.46883 0.47222 0.47628 0.47935 0.48075 0.49443 0.50996 0.54533 0.56440 0.61185 0.70822 -4.48824911e-05 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 2.70305 1.83632 2.66928 2.61068 2.57944 2.77197 2.54147 2.49473 2.50520 2.57525 2.93278 2.90699 2.91391 2.90910 2.91262 2.07463 2.05583 2.06757 2.06200 2.06423 2.06647 2.06877 2.06340 2.06865 2.06605 2.06586 2.63941 2.63491 2.03757 2.62258 2.04767 2.63548 2.04251 2.03849 2.65576 2.64660 2.80494 2.04789 2.04805 2.65433 2.65427 2.63334 2.04843 2.63338 2.04854 2.63700 2.04929 2.63703 2.04929 2.04869 1.87269 2.10710 2.12293 1.90919 2.25081 1.79316 1.79595 1.96972 1.87085 1.91298 1.90409 1.91122 1.89319 1.90830 1.93552 1.91243 2.01131 1.86136 1.83035 1.91262 1.90493 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0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 2.70304 1.83633 2.66929 2.61068 2.57944 2.77197 2.54147 2.49474 2.50520 2.57525 2.93278 2.90699 2.91391 2.90909 2.91263 2.07463 2.05583 2.06757 2.06200 2.06422 2.06647 2.06877 2.06340 2.06865 2.06605 2.06586 2.63941 2.63491 2.03758 2.62258 2.04767 2.63548 2.04252 2.03848 2.65575 2.64660 2.80494 2.04789 2.04805 2.65433 2.65427 2.63334 2.04843 2.63338 2.04853 2.63700 2.04929 2.63703 2.04929 2.04869 1.87268 2.10711 2.12295 1.90918 2.25080 1.79316 1.79595 1.96972 1.87084 1.91300 1.90408 1.91123 1.89320 1.90828 1.93554 1.91242 2.01132 1.86137 1.83034 1.91261 1.90493 1.96283 1.93236 1.84371 1.90707 1.90752 1.95014 1.94419 1.88576 1.88439 1.88980 1.91624 1.93833 1.94699 1.88565 1.88530 1.88944 1.94444 1.91111 1.95753 1.88355 1.89094 1.87348 2.00464 2.18516 2.09315 1.92526 2.14322 2.21469 2.09579 2.07683 2.11054 2.08244 2.12733 2.07330 2.00121 2.12604 2.15593 2.05218 2.11486 2.11615 2.11597 2.07454 2.09246 2.12682 2.06470 2.09148 2.10974 2.11122 2.06223 2.11037 2.08864 2.08400 2.11029 2.08916 2.08356 2.09983 2.08745 2.09587 2.09990 2.08754 2.09571 2.08375 2.09980 2.09964 3.11402 0.87739 -1.13494 -1.36146 2.80298 0.68358 2.97855 -0.18635 3.12429 0.00461 -1.18898 0.91317 2.97574 1.92603 -2.25501 -0.19243 -0.00479 -3.14127 -3.12239 0.02431 -0.00306 3.13708 0.00271 3.13893 0.00032 -3.13979 -1.03813 1.15552 -3.10448 1.05862 -3.03091 -1.00773 3.10998 -0.97955 1.04363 3.03245 -1.16455 0.95168 0.95488 3.04108 -1.12589 -1.11467 0.97152 3.08774 3.08171 0.99741 -1.11210 -1.06336 3.13552 1.02602 1.01744 -1.06686 3.10681 -0.90175 -2.98396 1.22134 -3.07130 1.12967 -0.94822 1.13558 -0.94663 -3.02452 0.89131 -1.21541 3.04421 -1.28823 2.88823 0.86466 2.95415 0.84743 -1.17614 3.11389 -0.03318 -0.00573 3.13039 -3.11394 0.01118 0.00325 3.12837 0.00559 3.12463 -3.13042 -0.01138 -0.00060 3.12018 -3.12623 -0.00545 -0.00288 -3.12170 3.13995 0.02113 0.00038 -3.12009 3.14074 0.02027 0.63752 -2.50535 -2.50279 0.63753 3.14033 0.01850 -0.00003 -3.12186 -3.13822 0.02321 0.00213 -3.11962 -0.00185 -3.13424 3.12003 -0.01236 -0.00238 -3.13451 3.11944 -0.01269 0.00162 -3.14039 3.13397 -0.00804 0.00047 -3.14070 3.13256 -0.00862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000031 0.000556 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.479662e-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 1.4304 0.9717 1.4125 1.3815 1.365 1.4669 1.3449 1.3202 1.3257 1.3628 1.552 1.5383 1.542 1.5394 1.5413 1.0978 1.0879 1.0941 1.0912 1.0923 1.0935 1.0947 1.0919 1.0947 1.0933 1.0932 1.3967 1.3943 1.0782 1.3878 1.0836 1.3946 1.0809 1.0787 1.4054 1.4005 1.4843 1.0837 1.0838 1.4046 1.4046 1.3935 1.084 1.3935 1.084 1.3954 1.0844 1.3955 1.0844 1.0841 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 107.297 120.7282 121.6352 109.3886 128.962 102.7403 102.9004 112.8565 107.1919 109.606 109.0964 109.505 108.472 109.3373 110.8971 109.5743 115.2394 106.6482 104.8715 109.5851 109.1443 112.461 110.7159 105.6365 109.2678 109.2926 111.7349 111.3939 108.0457 107.9674 108.2772 109.7925 111.0584 111.5549 108.0393 108.0201 108.2567 111.4079 109.4986 112.1589 107.9193 108.3427 107.3421 114.857 125.2011 119.9286 110.309 122.7975 126.8928 120.0802 118.9939 120.9251 119.3151 121.8877 118.7906 114.6609 121.8133 123.5258 117.5808 121.1729 121.2462 121.2365 118.8622 119.8888 121.858 118.2985 119.8328 120.8792 120.9637 118.157 120.9155 119.6701 119.4048 120.911 119.7 119.3793 120.3113 119.6023 120.0843 120.3152 119.6075 120.0751 119.3899 120.3097 120.3004 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 178.421 50.2728 -65.0258 -78.0132 160.5909 39.1585 170.6711 -10.6619 179.0084 0.2644 -68.1206 52.3239 170.5013 110.3557 -129.1998 -11.0224 -0.275 -179.982 -178.8998 1.3932 -0.1755 179.7412 0.1556 179.8477 0.0184 -179.8967 -59.4848 66.2011 -177.8787 60.6515 -173.6627 -57.7425 178.1857 -56.1284 59.7917 173.7454 -66.7249 54.5259 54.7084 174.2382 -64.5111 -63.8685 55.6612 176.912 176.5698 57.1484 -63.7176 -60.9244 179.6543 58.7882 58.2965 -61.1248 178.0092 -51.666 -170.9676 69.9783 -175.9715 64.7268 -54.3273 65.0647 -54.237 -173.291 51.0647 -69.642 174.4159 -73.8136 165.4796 49.5375 169.2572 48.5504 -67.3917 178.4163 -1.8977 -0.3269 179.3591 -178.4194 0.6382 0.185 179.2426 0.3202 179.0284 -179.3597 -0.6514 -0.0346 178.7749 -179.1215 -0.312 -0.1664 -178.8616 179.9037 1.2085 0.0235 -178.7682 179.9533 1.1617 36.5252 -143.5455 -143.4022 36.5271 179.9295 1.0607 -0.0018 -178.8706 -179.8087 1.3282 0.1225 -178.7406 -0.1057 -179.5794 178.7661 -0.7077 -0.1366 -179.5943 178.73 -0.7276 0.0926 -179.9313 179.5638 -0.4601 0.0274 -179.9488 179.4825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0519746992 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 2.731583 0.000000 2.972549 2.334482 0.000000 2.861033 2.917970 1.338949 0.000000 4.814919 4.385169 2.171579 2.240499 0.000000 2.403402 3.108741 3.842610 4.495440 5.852499 0.000000 1.405617 2.383672 2.452754 2.976214 4.431705 1.543714 0.000000 2.427744 1.392840 1.454033 2.437134 3.588015 2.602143 1.538102 0.000000 2.933447 3.028399 4.590885 5.146418 6.742352 1.529876 2.573035 3.213922 0.000000 2.850325 4.477526 4.895899 5.318387 6.720099 1.533334 2.476872 3.893184 2.488564 0.000000 3.741987 3.727719 4.226967 5.207541 6.050694 1.529857 2.511741 3.011783 2.495868 2.481393 0.000000 4.085134 1.359979 3.047917 3.717359 4.750999 4.224948 3.662374 2.399517 3.948062 5.685751 4.528131 0.000000 4.218085 3.454176 1.334350 2.184089 1.309494 4.821198 3.536042 2.515878 5.702607 5.840201 4.866354 3.825685 0.000000 4.802342 2.323302 4.294294 4.712236 5.944125 5.027387 4.654667 3.626577 4.342921 6.425080 5.476744 1.392692 5.138764 0.000000 5.049805 2.441643 3.213881 4.122142 4.460116 4.967487 4.365937 2.888322 4.940071 6.464701 4.890397 1.388845 3.494105 2.403600 0.000000 4.076599 4.053776 2.063791 1.307463 1.346309 5.614101 4.087450 3.463775 6.384922 6.378608 6.149750 4.622305 2.068724 5.654363 4.710349 0.000000 6.873261 4.162386 5.459447 6.086433 6.544080 6.826319 6.435661 5.087983 6.325731 8.333073 6.825061 2.806249 5.783489 2.421184 2.428930 6.655961 0.000000 6.170064 3.602736 5.337936 5.796933 6.726925 6.274737 5.950082 4.797173 5.553592 7.713338 6.539203 2.404174 5.967518 1.380935 2.772179 6.574595 1.397199 0.000000 6.366979 3.681066 4.522072 5.331968 5.469027 6.233268 5.733311 4.273571 6.034380 7.752755 6.066931 2.399825 4.638576 2.760592 1.388833 5.787876 1.391222 2.386029 0.000000 8.343835 5.637487 6.847964 7.452377 7.729933 8.250440 7.903950 6.541781 7.695277 9.762865 8.164975 4.281869 7.045579 3.773650 3.782720 7.913846 1.475638 2.501026 2.499222 0.000000 9.109629 6.448132 7.943997 8.544826 9.004181 8.865815 8.709777 7.461793 8.109663 10.350361 8.787944 5.139394 8.257536 4.370046 4.857111 9.118978 2.496311 3.022431 3.676820 1.396141 0.000000 9.161105 6.479887 7.296993 7.872483 7.800049 9.184000 8.688338 7.231845 8.790412 10.703669 9.032479 5.137232 7.266156 4.847110 4.380230 8.115366 2.497819 3.679622 3.027208 1.396082 2.398839 0.000000 10.486410 7.817733 9.226617 9.815630 10.146523 10.234583 10.080138 8.805182 9.474646 11.722241 10.103655 6.495908 9.453901 5.737102 6.120343 10.311938 3.772402 4.372852 4.851153 2.419792 1.386957 2.771135 0.000000 10.531224 7.844036 8.675949 9.236271 9.095049 10.511691 10.061821 8.611390 10.063685 12.035609 10.317476 6.494284 8.601764 6.108238 5.749450 9.436082 3.773413 4.850251 4.379591 2.419662 2.770770 1.387150 2.398769 0.000000 11.138489 8.438031 9.556795 10.130000 10.192755 10.992448 10.697497 9.321472 10.375687 12.507326 10.808909 7.083048 9.612206 6.488650 6.501939 10.459444 4.276853 5.136274 5.141177 2.801223 2.406712 2.407015 1.388559 1.388527 0.000000 2.072995 3.280426 2.541159 3.083585 4.129007 2.127745 1.101552 2.103786 3.478677 2.622740 2.688838 4.470546 3.316104 5.592722 4.936400 3.938347 7.179448 6.837922 6.321252 8.629478 9.517747 9.304143 10.867385 10.681062 11.401522 0.000000 3.358586 2.075282 2.040341 3.286458 3.850280 2.777133 2.166403 1.093485 3.476685 4.144399 2.584994 2.630958 2.584761 3.945306 2.682808 4.084523 4.995015 4.937633 4.012799 6.384887 7.306197 7.035192 8.614997 8.386731 9.100197 2.464092 0.000000 3.874624 4.074788 5.618428 6.210896 7.749620 2.153916 3.500306 4.222605 1.091939 2.651516 2.765568 4.876718 6.673321 5.163772 5.804327 7.435781 7.045708 6.272706 6.812331 8.343544 8.625491 9.496405 9.956289 10.719871 10.932555 4.266616 4.335182 0.000000 3.438962 2.548384 4.447510 5.132001 6.599865 2.196033 2.935778 3.024008 1.089493 3.460537 2.724157 3.154326 5.495927 3.468541 4.115195 6.340100 5.321011 4.585510 5.093763 6.657823 7.044195 7.781305 8.403973 9.030984 9.311977 3.900851 3.151254 1.752803 0.000000 2.608089 3.125629 4.758222 5.035633 6.893867 2.188523 2.804922 3.533568 1.090057 2.803955 3.464408 4.132461 5.996259 4.326693 5.314241 6.328859 6.551202 5.604419 6.397187 7.927807 8.322200 9.041104 9.692081 10.316052 10.613623 3.788396 4.074695 1.756461 1.763220 0.000000 3.866635 5.222783 5.847485 6.356734 7.702286 2.166159 3.439508 4.732632 2.736408 1.091292 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4.979835 4.496017 7.251923 7.171706 7.182667 5.561894 3.144126 6.244015 5.950346 1.078720 7.506042 7.175719 6.923082 8.724845 9.836064 8.991205 11.016214 10.269833 11.219665 4.801863 5.180564 8.314175 7.206234 7.073818 8.248028 6.973323 7.067011 6.938375 8.250714 7.160402 3.795484 4.172708 6.281783 5.807678 0.000000 6.906210 4.474655 6.201921 6.594486 7.325890 7.212030 6.855721 5.762507 6.350541 8.587092 7.620722 3.387103 6.681262 2.133626 3.871430 7.228286 2.160398 1.083697 3.388794 2.733844 2.782334 4.003054 4.049512 4.968560 4.994511 7.776286 6.010990 7.025168 5.417754 6.261010 9.072387 9.300152 8.619630 8.345759 8.231894 6.866225 6.892331 6.783226 2.467886 4.951955 7.850033 0.000000 7.239427 4.589659 5.211619 6.270936 5.843958 6.785496 6.405742 4.959912 6.644294 8.317205 6.362444 3.379696 4.928596 3.857539 2.133701 6.540062 2.155510 3.389276 1.083782 2.729578 3.997734 2.781184 4.963405 4.047616 4.990542 6.887996 4.452297 7.300029 5.661519 7.167541 8.790110 8.667059 8.832124 6.697980 7.046118 5.334219 7.213359 4.342085 4.940947 2.428986 7.455950 4.296789 0.000000 8.786172 6.205865 7.957468 8.587305 9.046978 8.578485 8.497874 7.371710 7.629505 10.007259 8.670579 4.977703 8.267695 4.035687 4.963406 9.181554 2.723376 2.774203 3.989424 2.157619 1.083985 3.396130 2.144798 3.867401 3.396265 9.395074 7.331863 8.075225 6.590819 7.751169 10.311802 10.753683 10.193647 9.443708 9.103302 7.770102 8.894656 8.105809 4.554594 5.934311 9.894140 2.330322 4.477964 0.000000 8.966878 6.291516 6.786735 7.582910 6.914946 8.894409 8.343931 6.835326 8.656101 10.422364 8.623992 4.979800 6.360437 4.956824 4.044017 7.602775 2.725657 3.996127 2.778667 2.157955 3.396366 1.084038 3.867533 2.144588 3.396196 8.842468 6.521750 9.362478 7.652101 9.015416 10.959703 10.785418 10.824631 8.947774 9.340734 7.622951 8.781425 5.915134 5.946715 4.525453 8.323378 4.484074 2.333887 4.298827 0.000000 11.204856 8.569729 10.133142 10.776990 10.952159 10.959594 10.870501 9.663465 10.039753 12.410459 10.924128 7.275698 10.255885 6.401448 7.027288 11.216854 4.659295 5.055302 5.813564 3.411829 2.147285 3.868092 1.084439 3.394883 2.154159 11.719199 9.534155 10.432153 8.985220 10.199999 12.684080 13.132951 12.636507 11.653295 11.320832 9.960680 11.266321 9.994661 6.939866 7.904868 11.886164 4.549600 5.946914 2.461432 4.951965 0.000000 11.347717 8.631739 9.244161 10.000215 9.274887 11.203149 10.748449 9.259373 10.834823 12.742213 10.878588 7.276807 8.793307 7.020774 6.408101 9.972995 4.660354 5.818858 5.056356 3.411815 3.867990 2.147360 3.394816 1.084439 2.154071 11.278727 8.922021 11.449975 9.784258 11.187604 13.208965 13.153776 13.147285 11.246855 11.502122 9.836944 11.179863 8.316874 7.926922 6.905464 10.623729 5.952577 4.549449 4.951831 2.461148 4.295064 0.000000 12.321159 9.580638 10.683974 11.389501 11.065485 12.103449 11.843228 10.462319 11.435712 13.623912 11.886959 8.204511 10.490217 7.599440 7.605773 11.569190 5.387860 6.232816 6.230059 3.903553 3.402304 3.402306 2.156280 2.156193 1.084120 12.540841 10.206519 11.922992 10.354784 11.704431 13.979649 14.201129 13.952178 12.444093 12.379478 10.851039 12.261752 10.097893 8.337282 8.305810 12.216651 5.991338 5.987325 4.290945 4.290695 2.486183 2.485894 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4071834 0.1016412 0.0891262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 705 705 705 705 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2119.2693122108 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 -0.0515458061 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 2120.1921227594 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 -0.0516400714 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 2123.6606016262 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 -0.0519315967 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 2121.9551749190 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 -0.0517389074 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 2121.8417040379 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 -0.0516633407 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 2122.2504465055 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 -0.0516137496 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 2122.4322186124 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 -0.0515954764 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 2122.2036970425 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 -0.0516546648 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 2122.5074223789 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 -0.0516585635 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 2122.3822407501 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 -0.0516729703 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 2121.5020153727 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 -0.0516198504 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 2122.0930000563 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 -0.0516361509 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 2122.5326896978 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 -0.0516234968 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 2122.8931188297 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 -0.0516158016 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 2123.1492242228 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 -0.0516443193 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 2123.2561732865 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 -0.0516388986 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 2123.4807980153 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 -0.0516377226 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 2123.2853586847 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 -0.0516337974 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 2123.2243033112 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 -0.0516198203 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 2123.2687400192 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 -0.0516128446 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 2123.3306593010 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 -0.0516159711 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 2123.4084911736 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 -0.0516194108 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 2123.6821917260 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 -0.0516286508 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 2125.0557987707 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 -0.0516631648 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 2123.8566805924 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 -0.0516249798 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 2122.9402286979 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 -0.0516219783 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 2123.4187901535 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 -0.0516223554 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 2125.0701597342 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 -0.0516524279 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 2124.5205594127 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 -0.0516362328 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 2123.6584179150 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 -0.0516225661 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 2123.4460538086 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 -0.0516220637 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 2123.6177508660 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 -0.0516199321 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 2129.1214079607 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 -0.0519750511 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 2125.1119652374 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 -0.0516554144 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 2123.4692821163 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 -0.0516203905 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 2127.5909537324 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 -0.0517552331 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 2124.5054941212 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 -0.0516178257 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 2124.9474476391 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 -0.0516450985 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 2124.0537527803 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 -0.0516243703 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 2124.6563826219 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 -0.0516370062 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 2108.4569870938 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 -0.0511245986 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 2126.9878819029 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 -0.0518877301 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 2123.4287081078 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 -0.0516231374 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 2124.4895594032 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 -0.0517517027 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 2126.0518413920 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 -0.0516906433 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 2123.5614709533 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 -0.0516245260 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 2125.5111065267 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 -0.0517096873 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 2124.4678535917 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 -0.0516702752 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 2125.0053218845 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 -0.0516736001 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 2123.8351286373 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 -0.0516355728 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 2123.6755503188 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 -0.0515180492 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 2123.7294056762 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 -0.0516003540 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 2123.6113373575 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 -0.0516170687 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 2123.7507906421 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 -0.0516385007 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 2130.4600933083 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 -0.0518689529 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 2124.6348919051 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 -0.0515509496 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 2123.4724438331 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 -0.0516182003 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 2132.6803871820 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 -0.0519579634 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 2125.4377392393 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 -0.0516152833 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 2123.5178166509 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 -0.0516196703 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 2128.0559795755 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 -0.0519196187 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 2125.4340732911 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 -0.0516021872 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 2123.5243917158 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 -0.0516189724 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 2127.5333562890 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 -0.0517890449 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 2124.3693265577 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 -0.0516569117 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 2129.1837040673 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 -0.0519522409 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 2124.7241005481 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 -0.0516735471 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 2124.6095769435 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 -0.0516681223 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 2124.6844232033 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 -0.0516716621 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 2124.7063468709 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 -0.0516727029 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 2124.7126196830 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 -0.0516730011 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 2124.7094164357 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 -0.0516728488 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 2125.7979389651 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 -0.0517460610 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 2126.2475035617 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 -0.0517526649 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 2125.1503179547 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 -0.0516954931 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 2124.9226990381 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 -0.0516837787 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 2129.8472206784 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 -0.0519776568 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 2127.2613387189 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 -0.0517908554 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 2123.5148491133 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 -0.0516260709 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 2125.9461321119 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 -0.0517073845 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 2127.3823523731 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 -0.0516082961 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 2126.0818399750 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 -0.0517032186 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 2123.5304720033 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 -0.0516251522 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 2126.2359884261 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 -0.0516614411 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 2124.3873536850 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 -0.0516250732 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 2145.9161311133 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 -0.0526887914 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 2127.2950213138 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 -0.0518470068 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 2123.5053163072 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 -0.0516247074 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 2124.4088896186 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 -0.0515744714 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 2124.2496939678 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 -0.0515883914 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 2124.7287688966 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 -0.0516371261 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 2123.8173067606 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 -0.0516175961 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 2123.8843658386 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 -0.0516176832 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 2123.8772297690 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 -0.0516176709 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 2123.8755358652 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 -0.0516176681 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 2123.8751336389 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 -0.0516176674 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 2123.8750385928 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 -0.0516176673 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 2123.8750164427 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 -0.0516176673 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 2123.8750116819 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 -0.0516176672 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 2124.1414938160 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 -0.0516141287 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 2123.9016942081 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 -0.0516173466 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 2123.8834583570 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 -0.0516175870 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 2123.8793981393 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 -0.0516176416 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 2124.1139401575 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 -0.0516517015 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 2125.9998047708 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 -0.0516901083 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 2124.4438905998 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 -0.0516351652 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 2124.0791712437 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 -0.0516295035 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 2123.9407816655 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 -0.0516210200 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 2123.9081522124 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 -0.0516161191 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 2127.8783079157 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 -0.0517564355 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 2124.5016596324 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 -0.0516321634 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 2124.0783928760 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 -0.0516428492 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 2123.9455141142 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 -0.0516247860 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 2124.0099376803 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 -0.0516226179 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 2123.9630671287 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 -0.0516223634 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 2126.2035671879 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 -0.0515600466 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 2125.7276375247 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 -0.0516383843 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 2123.4647001305 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 -0.0516198965 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 2126.7179888857 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 -0.0517692850 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 2124.6992839674 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 -0.0515198483 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 2124.9800489715 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 -0.0516078316 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 2123.8745919435 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 -0.0515911705 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 2123.5398722637 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 -0.0516142962 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 2123.4766495545 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 -0.0516189958 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 2124.6800633360 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 -0.0516442270 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 2125.9852511894 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 -0.0517427570 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 2124.1141103991 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 -0.0516442278 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 2123.6235398362 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 -0.0516246695 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 2123.5206892185 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 -0.0516197447 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 2125.7150840230 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 -0.0516246906 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 2124.2200795896 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 -0.0516427397 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 2124.3138761031 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 -0.0516213590 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 2124.2715405787 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 -0.0516308444 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 2124.2853802537 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 -0.0516277154 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 2124.2780319767 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 -0.0516293733 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 2124.2761242998 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 -0.0516298049 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 2124.2773132372 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 -0.0516295358 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 2124.2775940582 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 -0.0516294723 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 2124.2775469154 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 -0.0516294830 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 2124.5743311798 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 -0.0516222137 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 2124.4071471071 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 -0.0515918300 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 2124.3309949478 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 -0.0516148055 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 2124.2994452347 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 -0.0516233550 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 2120.7911840902 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 -0.0514296303 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 2126.4224037122 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 -0.0515181470 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 2123.4544160470 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 -0.0516222075 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 2110.3220837838 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 -0.0512482488 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 2123.8660138591 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 -0.0516727034 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 2123.4335077038 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 -0.0516236807 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 2124.1500069381 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 -0.0514892317 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 2124.1609679546 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 -0.0515115091 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 2123.4393567287 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 -0.0516199399 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 2129.1232643449 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 -0.0517422590 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 2126.9172499840 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 -0.0517578754 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 2123.4790286335 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 -0.0516250750 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 2125.6935803145 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 -0.0515896989 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 2124.1378217161 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 -0.0516561356 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 2125.0695469339 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 -0.0516582162 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 2123.8452505711 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 -0.0516350092 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 2123.5355676765 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 -0.0516265520 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 2130.6715219917 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 -0.0519491686 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 2124.1352770894 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 -0.0516136483 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 2124.5406062898 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 -0.0516699791 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 2124.9538223733 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 -0.0516592158 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 2124.1624374377 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 -0.0516372014 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 2123.8454007560 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 -0.0515980677 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 2123.6310874072 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 -0.0516205553 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 2123.5621365256 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 -0.0516259636 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 2123.5854135396 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 -0.0516266937 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 2123.5881602189 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 -0.0516263081 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= 1.14D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.24D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 703 703 704 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39186809340 -1090.66031985741 -0.268451764016 -1090.98784625621 -0.327526398792 -1091.01699766890 -0.029151412696 -1091.02739527223 -0.010397603329 -1091.02793372347 -0.000538451241 -1091.02798534532 -0.000051621853 -1091.02798823826 -0.000002892938 -1091.02798845061 -0.000000212346 -1091.02798848305 -0.000000032439 -1091.02798848470 -0.000000001655 -1091.02798848489 -0.000000000186 -1091.02798848479 0.000000000095 -1091.02798848496 -0.000000000170 -1091.02798848 14 1.086976406163e+03 -6.812716641485e+03 2.497819987452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604992688 LenY= 6604483606 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.21809637e-01 -4.60846614e-01 1.86308653e+00 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 0.005735813 0.001188601 0.013668918 0.004930939 0.006505375 0.008808439 -0.001896382 0.007265189 -0.007665122 0.004625768 0.004791996 0.017504381 -0.000612457 -0.015492123 -0.003917455 0.000113407 0.001341202 -0.001595493 -0.000787581 -0.000563450 -0.013832944 0.004206279 0.002077220 -0.010441942 -0.003347607 0.004057274 0.002514860 0.005462260 0.001587663 0.000530472 -0.001754222 0.000887332 -0.006122489 -0.007520045 0.000626402 -0.001188431 -0.003940148 0.004204395 -0.015363122 0.001486847 0.002540771 0.004142470 0.001999838 -0.003688841 -0.005134870 0.003438119 -0.013407018 0.010929425 -0.002701141 0.000128719 -0.000025772 -0.001834533 0.003011176 0.003984627 -0.000723645 -0.002749218 -0.004073796 0.002963271 0.000071325 0.000251032 0.000975971 0.005164108 0.001272336 0.001223728 -0.005200632 -0.001063323 -0.002358582 0.004177162 0.000850711 -0.002149483 -0.004181891 -0.001337623 -0.005536977 0.000038938 -0.000472455 -0.000225818 -0.000048222 0.002250726 0.000236133 0.000328255 0.002060196 0.001088945 0.001365886 -0.000944956 -0.001463234 -0.002381424 -0.000509953 0.000698150 -0.001264215 0.001523008 -0.000369901 0.001619860 -0.000847231 0.000365104 -0.001661234 -0.000885134 -0.000536515 -0.000678451 0.001905182 0.001073584 -0.001614220 0.000034415 0.000976588 0.001824351 0.000158099 -0.001375547 -0.000608605 0.000841702 -0.001207887 -0.002622609 0.000782515 -0.000364972 0.001037676 0.000369641 0.001681415 -0.000080909 0.000176591 0.000814773 0.000592179 0.000656104 0.000205544 -0.000306282 0.000577089 -0.000909181 0.000426007 0.000445762 -0.000898876 -0.000354211 -0.000607475 0.000793585 0.000535699 0.000341291 0.000881604 -0.000506577 -0.000188473 -0.000947935 0.001390390 0.000276646 -0.000878615 -0.001378430 -0.000442616 -0.001636380 0.000003414 -0.000195965 0.017504381 0.004178608 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03195043163 -1091.03195373287 -0.000003301243 -1091.03195371072 0.000000022152 -1091.03195379003 -0.000000079315 -1091.03195379085 -0.000000000822 -1091.03195379123 -0.000000000372 -1091.03195379130 -0.000000000079 -1091.03195379112 0.000000000181 -1091.03195379138 -0.000000000255 -1091.03195379 9 1.086284032795e+03 -6.785532973718e+03 2.484670047550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604992688 LenY= 6604483606 Requested convergence on RMS density matrix=1.00D-08 within 32 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) PT2702803.700S Wed Jul 21 09:56:49 2021 -5.10983299e-01 -4.50471960e-01 1.93736683e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0319538 2.783E-9 3.724E-5 3.1672402,-7.2603012,4.093061,-1.8383847,-9.1618072,1.7823406 C01 [X(C20H23N3O2)] -0.4838305 0.2750164 -1.9767886 0.000017331 -0.000071135 0.000085255 0.000062107 0.000008433 -0.000023399 -0.000031573 -0.000066098 -0.000080527 -0.000037121 -0.000097781 0.000056860 -0.000002003 0.000046489 0.000081122 0.000057592 0.000024806 0.000009891 0.000012741 -0.000012755 -0.000049979 0.000114040 -0.000049010 0.000145562 -0.000008949 -0.000010230 -0.000058159 -0.000010424 0.000031189 0.000019286 -0.000024274 -0.000037960 0.000011715 -0.000058807 0.000008109 0.000006260 0.000084741 -0.000030038 0.000085617 -0.000013015 0.000010054 0.000047353 -0.000009975 0.000029836 -0.000066764 -0.000008822 0.000141555 -0.000106683 0.000012465 -0.000003751 -0.000002602 -0.000002978 -0.000012786 -0.000009104 -0.000035927 0.000024087 0.000017571 0.000029371 -0.000004294 -0.000036813 -0.000000298 0.000008236 -0.000012354 -0.000008398 -0.000003650 0.000007789 -0.000008344 0.000015853 0.000000666 0.000002883 -0.000014497 -0.000003776 -0.000022714 -0.000007352 0.000017763 0.000025708 0.000015469 0.000021047 -0.000109404 0.000058329 -0.000048435 -0.000004906 0.000007643 -0.000002778 0.000004939 0.000028855 0.000006907 -0.000014847 0.000006233 0.000008944 0.000008090 0.000016013 -0.000006176 0.000012680 0.000003056 -0.000015726 0.000009559 -0.000006065 -0.000028658 -0.000009056 -0.000005310 -0.000008585 0.000002288 -0.000005634 -0.000022344 0.000002363 -0.000002681 -0.000018560 0.000014055 0.000019462 -0.000030199 -0.000048364 -0.000015831 0.000015294 -0.000004607 0.000005806 -0.000000864 0.000021585 -0.000031063 -0.000043401 0.000009170 -0.000003253 0.000001747 -0.000005119 0.000006698 0.000003095 -0.000009277 -0.000019276 0.000005703 -0.000007246 0.000004369 0.000010906 0.000005374 -0.000009135 0.000004857 -0.000003576 0.000005592 0.000005947 -0.000002709 -0.000006852 -0.000002007 -0.000006351 0.000000267 0.000000740 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-DUBNIO PAULAPLA Optimization bitertanol_RS CONF76 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 CONF76 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/CONF76/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 1.4304 0.9717 1.4125 1.3815 1.365 1.4669 1.3449 1.3202 1.3257 1.3628 1.552 1.5383 1.542 1.5394 1.5413 1.0978 1.0879 1.0941 1.0912 1.0923 1.0935 1.0947 1.0919 1.0947 1.0933 1.0932 1.3967 1.3943 1.0782 1.3878 1.0836 1.3946 1.0809 1.0787 1.4054 1.4005 1.4843 1.0837 1.0838 1.4046 1.4046 1.3935 1.084 1.3935 1.084 1.3954 1.0844 1.3955 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 48 107.297 120.7282 121.6352 109.3886 128.962 102.7403 102.9004 112.8565 107.1919 109.606 109.0964 109.505 108.472 109.3373 110.8971 109.5743 115.2394 106.6482 104.8715 109.5851 109.1443 112.461 110.7159 105.6365 109.2678 109.2926 111.7349 111.3939 108.0457 107.9674 108.2772 109.7925 111.0584 111.5549 108.0393 108.0201 108.2567 111.4079 109.4986 112.1589 107.9193 108.3427 107.3421 114.857 125.2011 119.9286 110.309 122.7975 126.8928 120.0802 118.9939 120.9251 119.3151 121.8877 118.7906 114.6609 121.8133 123.5258 117.5808 121.1729 121.2462 121.2365 118.8622 119.8888 121.858 118.2985 119.8328 120.8792 120.9637 118.157 120.9155 119.6701 119.4048 120.911 119.7 119.3793 120.3113 119.6023 120.0843 120.3152 119.6075 120.0751 119.3899 120.3097 120.3004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 178.421 50.2728 -65.0258 -78.0132 160.5909 39.1585 170.6711 -10.6619 179.0084 0.2644 -68.1206 52.3239 170.5013 110.3557 -129.1998 -11.0224 -0.275 -179.982 -178.8998 1.3932 -0.1755 179.7412 0.1556 179.8477 0.0184 -179.8967 -59.4848 66.2011 -177.8787 60.6515 -173.6627 -57.7425 178.1857 -56.1284 59.7917 173.7454 -66.7249 54.5259 54.7084 174.2382 -64.5111 -63.8685 55.6612 176.912 176.5698 57.1484 -63.7176 -60.9244 179.6543 58.7882 58.2965 -61.1248 178.0092 -51.666 -170.9676 69.9783 -175.9715 64.7268 -54.3273 65.0647 -54.237 -173.291 51.0647 -69.642 174.4159 -73.8136 165.4796 49.5375 169.2572 48.5504 -67.3917 178.4163 -1.8977 -0.3269 179.3591 -178.4194 0.6382 0.185 179.2426 0.3202 179.0284 -179.3597 -0.6514 -0.0346 178.7749 -179.1215 -0.312 -0.1664 -178.8616 179.9037 1.2085 0.0235 -178.7682 179.9533 1.1617 36.5252 -143.5455 -143.4022 36.5271 179.9295 1.0607 -0.0018 -178.8706 -179.8087 1.3282 0.1225 -178.7406 -0.1057 -179.5794 178.7661 -0.7077 -0.1366 -179.5943 178.73 -0.7276 0.0926 -179.9313 179.5638 -0.4601 0.0274 -179.9488 179.4825 -0.4936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00231 0.00185 0.00265 0.00359 0.00391 0.00493 0.00570 0.00730 0.00816 0.01413 0.01546 0.01618 0.01698 0.01748 0.01780 0.01815 0.02064 0.02186 0.02201 0.02324 0.02367 0.02453 0.02487 0.02608 0.02634 0.02774 0.02847 0.02857 0.02896 0.03220 0.03726 0.04341 0.04449 0.04508 0.04524 0.04538 0.04635 0.04667 0.04815 0.05251 0.05320 0.05682 0.05760 0.06367 0.07044 0.07235 0.07421 0.08557 0.10738 0.11017 0.11047 0.11445 0.11729 0.11840 0.11851 0.11888 0.11907 0.12087 0.12154 0.12381 0.12617 0.12976 0.13400 0.13870 0.14317 0.14644 0.14668 0.15457 0.16383 0.17179 0.17511 0.18144 0.18341 0.18437 0.18629 0.19324 0.19347 0.19440 0.19519 0.19583 0.20588 0.21398 0.21766 0.22838 0.24190 0.24821 0.25289 0.26815 0.27318 0.27808 0.28079 0.30230 0.30312 0.31062 0.31417 0.32955 0.32959 0.33001 0.33167 0.33196 0.33364 0.33594 0.33747 0.33882 0.34017 0.34195 0.34398 0.35434 0.35529 0.35638 0.35690 0.35765 0.35816 0.36041 0.36103 0.36250 0.36404 0.37253 0.37339 0.37444 0.38893 0.39473 0.40375 0.40552 0.40701 0.41279 0.42883 0.43414 0.45379 0.45646 0.45845 0.46384 0.48619 0.49703 0.50175 0.50422 0.55660 0.57132 Angle between quadratic step and forces= 71.49 degrees. 1 2 3 0.02085287 0.00020920 0.00000003 0.00011974 0.00000072 0.00000072 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 2.70305 1.83632 2.66928 2.61068 2.57944 2.77197 2.54147 2.49473 2.50520 2.57525 2.93278 2.90699 2.91391 2.90910 2.91262 2.07463 2.05583 2.06757 2.06200 2.06423 2.06647 2.06877 2.06340 2.06865 2.06605 2.06586 2.63941 2.63491 2.03757 2.62258 2.04767 2.63548 2.04251 2.03849 2.65576 2.64660 2.80494 2.04789 2.04805 2.65433 2.65427 2.63334 2.04843 2.63338 2.04854 2.63700 2.04929 2.63703 2.04929 2.04869 1.87269 2.10710 2.12293 1.90919 2.25081 1.79316 1.79595 1.96972 1.87085 1.91298 1.90409 1.91122 1.89319 1.90830 1.93552 1.91243 2.01131 1.86136 1.83035 1.91262 1.90493 1.96281 1.93236 1.84370 1.90708 1.90752 1.95014 1.94419 1.88575 1.88439 1.88979 1.91624 1.93833 1.94700 1.88564 1.88531 1.88944 1.94444 1.91111 1.95754 1.88355 1.89094 1.87347 2.00463 2.18517 2.09315 1.92525 2.14322 2.21470 2.09579 2.07684 2.11054 2.08244 2.12734 2.07329 2.00121 2.12604 2.15593 2.05217 2.11487 2.11615 2.11598 2.07454 2.09245 2.12682 2.06470 2.09148 2.10974 2.11122 2.06223 2.11037 2.08864 2.08401 2.11029 2.08916 2.08356 2.09983 2.08745 2.09587 2.09990 2.08755 2.09571 2.08375 2.09980 2.09964 3.11403 0.87743 -1.13491 -1.36159 2.80284 0.68344 2.97877 -0.18608 3.12429 0.00461 -1.18893 0.91322 2.97581 1.92607 -2.25496 -0.19238 -0.00480 -3.14128 -3.12239 0.02432 -0.00306 3.13708 0.00272 3.13893 0.00032 -3.13979 -1.03821 1.15543 -3.10457 1.05857 -3.03099 -1.00780 3.10993 -0.97963 1.04356 3.03243 -1.16457 0.95166 0.95484 3.04103 -1.12593 -1.11472 0.97147 3.08770 3.08172 0.99743 -1.11208 -1.06333 3.13556 1.02605 1.01747 -1.06683 3.10685 -0.90174 -2.98395 1.22135 -3.07128 1.12970 -0.94819 1.13559 -0.94661 -3.02450 0.89125 -1.21548 3.04413 -1.28829 2.88816 0.86459 2.95409 0.84736 -1.17621 3.11395 -0.03312 -0.00571 3.13041 -3.11401 0.01114 0.00323 3.12837 0.00559 3.12464 -3.13042 -0.01137 -0.00060 3.12021 -3.12626 -0.00545 -0.00290 -3.12172 3.13991 0.02109 0.00041 -3.12009 3.14078 0.02028 0.63748 -2.50534 -2.50284 0.63752 3.14036 0.01851 -0.00003 -3.12188 -3.13825 0.02318 0.00214 -3.11961 -0.00184 -3.13425 3.12006 -0.01235 -0.00238 -3.13451 3.11943 -0.01270 0.00162 -3.14039 3.13398 -0.00803 0.00048 -3.14070 3.13256 -0.00862 0.00006 -0.00003 -0.00000 0.00014 0.00001 0.00003 -0.00004 -0.00013 -0.00006 -0.00009 0.00008 0.00002 0.00003 0.00003 0.00009 -0.00000 0.00008 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00005 0.00010 0.00001 0.00002 -0.00000 0.00004 0.00006 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00011 -0.00008 -0.00002 0.00011 -0.00001 -0.00000 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00008 -0.00002 -0.00004 -0.00005 -0.00002 0.00004 -0.00005 0.00011 -0.00009 -0.00003 0.00005 0.00000 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00005 -0.00002 -0.00003 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00003 -0.00006 -0.00009 -0.00008 0.00001 0.00002 -0.00007 0.00001 0.00003 -0.00009 -0.00000 0.00002 -0.00000 -0.00004 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00007 0.00052 0.00086 0.00026 -0.00016 -0.00005 -0.00036 -0.00008 -0.00025 0.00027 0.00007 -0.00003 0.00010 -0.00017 -0.00003 -0.00034 0.00001 -0.00005 0.00007 0.00004 0.00004 -0.00006 -0.00000 0.00004 0.00001 -0.00013 0.00041 -0.00003 0.00003 0.00000 0.00007 0.00078 0.00002 -0.00007 0.00019 0.00012 0.00002 0.00003 0.00011 0.00006 0.00001 0.00000 0.00005 0.00002 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00099 -0.00208 -0.00010 -0.00029 0.00026 0.00009 -0.00003 0.00007 0.00029 -0.00017 -0.00005 -0.00016 0.00002 0.00027 0.00029 -0.00031 -0.00048 -0.00002 0.00022 -0.00168 0.00145 -0.00085 0.00119 0.00059 -0.00072 0.00005 0.00024 0.00009 -0.00015 -0.00012 -0.00014 -0.00001 0.00001 0.00016 -0.00009 -0.00003 -0.00005 0.00009 0.00009 0.00017 -0.00012 -0.00010 -0.00014 0.00020 -0.00037 0.00016 0.00012 0.00041 -0.00052 -0.00001 0.00000 -0.00000 -0.00028 -0.00007 0.00036 0.00010 0.00001 -0.00011 0.00002 -0.00045 0.00043 0.00001 -0.00008 0.00005 0.00009 -0.00007 -0.00000 0.00000 0.00017 -0.00017 0.00013 0.00011 -0.00023 0.00007 0.00004 -0.00011 -0.00000 -0.00004 0.00005 0.00005 -0.00005 -0.00000 -0.00007 0.00001 0.00006 0.00237 0.00258 0.00232 -0.00159 -0.00292 -0.00245 -0.02308 -0.02360 -0.00438 0.00127 -0.01210 -0.01062 -0.01052 -0.01895 -0.01748 -0.01737 -0.00100 -0.00403 0.00519 0.00216 -0.00116 -0.00117 0.00027 0.00345 0.00059 0.00060 -0.00003 0.00022 0.00021 0.00015 0.00039 0.00038 0.00025 0.00049 0.00048 -0.00087 -0.00088 -0.00082 -0.00125 -0.00126 -0.00120 -0.00115 -0.00115 -0.00110 0.00163 0.00174 0.00169 0.00186 0.00197 0.00192 0.00166 0.00176 0.00171 0.00080 0.00084 0.00085 0.00093 0.00097 0.00098 0.00107 0.00111 0.00112 0.00152 0.00191 0.00093 0.00129 0.00168 0.00071 0.00143 0.00182 0.00085 0.00059 -0.00051 0.00109 -0.00001 -0.00052 0.00053 -0.00107 -0.00002 -0.00019 -0.00088 0.00092 0.00024 0.00016 0.00076 -0.00085 -0.00025 -0.00069 0.00001 -0.00168 -0.00099 0.00070 0.00010 0.00170 0.00110 -0.00163 -0.00020 -0.00266 -0.00123 0.00163 0.00099 0.00024 -0.00040 -0.00140 -0.00096 -0.00000 0.00043 -0.00019 -0.00039 0.00045 0.00024 -0.00028 -0.00005 -0.00071 -0.00048 -0.00009 -0.00010 0.00011 0.00010 0.00032 0.00033 0.00010 0.00011 0.00028 0.00007 0.00052 0.00086 0.00027 -0.00016 -0.00005 -0.00036 -0.00008 -0.00025 0.00027 0.00007 -0.00003 0.00010 -0.00017 -0.00003 -0.00034 0.00001 -0.00005 0.00007 0.00004 0.00004 -0.00006 -0.00000 0.00004 0.00001 -0.00013 0.00041 -0.00003 0.00003 0.00000 0.00007 0.00078 0.00002 -0.00007 0.00019 0.00012 0.00002 0.00003 0.00011 0.00006 0.00001 0.00000 0.00005 0.00002 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00099 -0.00208 -0.00010 -0.00029 0.00025 0.00009 -0.00003 0.00007 0.00029 -0.00017 -0.00005 -0.00016 0.00002 0.00027 0.00029 -0.00031 -0.00048 -0.00002 0.00022 -0.00168 0.00145 -0.00085 0.00119 0.00059 -0.00072 0.00005 0.00024 0.00009 -0.00015 -0.00012 -0.00014 -0.00001 0.00001 0.00016 -0.00009 -0.00003 -0.00005 0.00009 0.00009 0.00017 -0.00012 -0.00010 -0.00014 0.00020 -0.00037 0.00016 0.00013 0.00041 -0.00052 -0.00001 0.00000 -0.00000 -0.00028 -0.00007 0.00036 0.00010 0.00001 -0.00011 0.00002 -0.00045 0.00043 0.00001 -0.00008 0.00005 0.00009 -0.00007 -0.00000 0.00000 0.00017 -0.00017 0.00013 0.00011 -0.00023 0.00007 0.00004 -0.00011 -0.00000 -0.00004 0.00005 0.00005 -0.00005 -0.00000 -0.00007 0.00001 0.00006 0.00237 0.00258 0.00232 -0.00159 -0.00292 -0.00245 -0.02308 -0.02360 -0.00438 0.00127 -0.01209 -0.01062 -0.01052 -0.01895 -0.01748 -0.01737 -0.00100 -0.00403 0.00519 0.00216 -0.00116 -0.00117 0.00027 0.00345 0.00059 0.00060 -0.00003 0.00022 0.00021 0.00015 0.00039 0.00038 0.00025 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2.04767 2.63555 2.04330 2.03851 2.65568 2.64679 2.80506 2.04791 2.04808 2.65443 2.65433 2.63335 2.04844 2.63343 2.04856 2.63705 2.04932 2.63706 2.04931 2.04870 1.87169 2.10503 2.12283 1.90890 2.25106 1.79324 1.79592 1.96979 1.87115 1.91282 1.90404 1.91107 1.89321 1.90856 1.93581 1.91213 2.01082 1.86134 1.83058 1.91095 1.90638 1.96196 1.93355 1.84430 1.90636 1.90757 1.95039 1.94428 1.88560 1.88427 1.88966 1.91624 1.93834 1.94716 1.88555 1.88527 1.88939 1.94452 1.91120 1.95771 1.88342 1.89084 1.87333 2.00483 2.18480 2.09331 1.92538 2.14363 2.21417 2.09579 2.07684 2.11054 2.08217 2.12727 2.07365 2.00131 2.12606 2.15582 2.05219 2.11442 2.11657 2.11599 2.07446 2.09250 2.12691 2.06462 2.09147 2.10974 2.11139 2.06206 2.11050 2.08875 2.08378 2.11036 2.08920 2.08345 2.09982 2.08741 2.09591 2.09995 2.08749 2.09570 2.08368 2.09981 2.09970 3.11640 0.88000 -1.13259 -1.36318 2.79992 0.68099 2.95569 -0.20969 3.11991 0.00588 -1.20102 0.90260 2.96529 1.90712 -2.27244 -0.20975 -0.00580 3.13788 -3.11720 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0.001800 0.001200 YES YES NO NO -9.803049e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.5881602189 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 -0.0516263081 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.765684 0.000000 2.999894 2.352871 0.000000 2.848700 3.004140 1.364981 0.000000 4.906685 4.360219 2.191762 2.258593 0.000000 2.434079 3.133050 3.871831 4.504845 5.962388 0.000000 1.430390 2.408065 2.475232 2.970354 4.535872 1.551958 0.000000 2.448339 1.412524 1.466865 2.472904 3.622278 2.612296 1.541294 0.000000 2.961228 3.012713 4.594129 5.164690 6.782985 1.538314 2.574808 3.199312 0.000000 2.863547 4.502356 4.936161 5.306427 6.881774 1.541977 2.490166 3.911242 2.509218 0.000000 3.781520 3.771386 4.264716 5.226919 6.170720 1.539431 2.526216 3.036882 2.513493 2.500350 0.000000 4.142512 1.381512 3.074294 3.847613 4.675557 4.254702 3.698233 2.428583 3.936899 5.720887 4.568280 0.000000 4.308760 3.405099 1.344887 2.211500 1.325695 4.926118 3.639265 2.537988 5.729274 5.998696 4.984626 3.712590 0.000000 4.850994 2.341283 4.216933 4.691926 5.672283 5.187945 4.728030 3.654509 4.519997 6.575319 5.679844 1.396715 4.893288 0.000000 5.113605 2.464459 3.370414 4.423260 4.589366 4.858625 4.357789 2.916190 4.760291 6.380665 4.737343 1.394335 3.523700 2.416251 0.000000 4.125339 4.096071 2.097804 1.320156 1.362763 5.680577 4.146111 3.509510 6.425542 6.455507 6.222903 4.672708 2.102681 5.504936 4.982604 0.000000 6.943077 4.193883 5.496629 6.249904 6.418721 6.857529 6.478163 5.126488 6.318095 8.370294 6.861000 2.816659 5.625872 2.433905 2.443020 6.714771 0.000000 6.228454 3.628798 5.289011 5.825734 6.455330 6.411569 6.020445 4.832460 5.692818 7.846710 6.715754 2.412447 5.718938 1.387810 2.787984 6.460520 1.405366 0.000000 6.436387 3.708749 4.647123 5.613488 5.533601 6.153349 5.738953 4.306178 5.887071 7.689582 5.948801 2.406943 4.609488 2.774026 1.394637 6.024352 1.400520 2.399812 0.000000 8.423379 5.677680 6.894701 7.631069 7.601048 8.285122 7.953277 6.588058 7.691887 9.803618 8.200666 4.300967 6.888152 3.795584 3.803689 7.983239 1.484309 2.517489 2.514210 0.000000 9.173512 6.488752 7.989907 8.667340 8.854179 8.983021 8.797473 7.544643 8.180441 10.463808 8.966704 5.164866 8.123472 4.386266 4.897368 9.123060 2.513195 3.028173 3.714746 1.404610 0.000000 9.271694 6.534643 7.360541 8.129360 7.705675 9.148596 8.712285 7.254219 8.729697 10.683826 8.933227 5.165633 7.096576 4.889949 4.393919 8.274514 2.514217 3.719808 3.028468 1.404579 2.409925 0.000000 10.560815 7.866170 9.280582 9.957489 9.999557 10.344289 10.168633 8.889179 9.539484 11.830480 10.264365 6.528075 9.319278 5.764101 6.163198 10.332816 3.795528 4.391756 4.890144 2.434344 1.393505 2.783690 0.000000 10.646299 7.904074 8.744839 9.493437 8.999035 10.487902 10.094855 8.643952 10.013946 12.025042 10.234347 6.528674 8.439432 6.156288 5.770993 9.592611 3.796183 4.894624 4.391221 2.434282 2.783591 1.393527 2.409525 0.000000 11.238230 8.496626 9.622441 10.334883 10.071153 11.037050 10.761913 9.383917 10.384181 12.557807 10.848002 7.120393 9.465902 6.531186 6.537883 10.550670 4.303740 5.173201 5.170441 2.819433 2.419078 2.419155 1.395443 1.395455 0.000000 2.074489 3.303910 2.562346 3.033080 4.283624 2.142453 1.097845 2.109364 3.488119 2.648627 2.711698 4.505702 3.482567 5.644073 4.949835 3.992990 7.222113 6.892147 6.343052 8.678986 9.616784 9.315839 10.965948 10.702832 11.465494 0.000000 3.373792 2.086372 2.048283 3.313689 3.889439 2.778173 2.160031 1.087901 3.452897 4.160631 2.605058 2.644048 2.613506 4.007698 2.627079 4.127806 5.019327 4.997529 3.985465 6.415713 7.426203 6.985022 8.726917 8.354349 9.144243 2.470639 0.000000 3.912465 4.053578 5.624204 6.230831 7.801830 2.162326 3.508670 4.207789 1.094112 2.689138 2.771016 4.847498 6.709057 5.354518 5.568344 7.483619 7.006295 6.420167 6.601665 8.303553 8.684079 9.374164 10.003407 10.607284 10.898153 4.287744 4.306965 0.000000 3.432937 2.481386 4.394326 5.117765 6.549250 2.190942 2.899148 2.960201 1.091163 3.475139 2.739987 3.095399 5.428634 3.649675 3.863995 6.320574 5.286366 4.723827 4.892169 6.633362 7.117086 7.684024 8.469929 8.951014 9.306314 3.871854 3.084035 1.768438 0.000000 2.620664 3.109431 4.758758 5.051732 6.924226 2.187588 2.800170 3.518163 1.092342 2.800323 3.477619 4.133617 6.013298 4.480041 5.194284 6.363221 6.563965 5.730300 6.303577 7.947956 8.370019 9.049636 9.743071 10.332458 10.650552 3.784555 4.052072 1.768514 1.769593 0.000000 3.877440 5.240756 5.889929 6.350601 7.866742 2.171506 3.453104 4.751257 2.748255 1.093528 2.715082 6.352241 6.911028 7.153027 6.957964 7.504871 8.857112 8.358878 8.198099 10.241923 10.816808 11.161929 12.159096 12.466452 12.931796 3.641216 4.853309 2.470931 3.728544 3.165474 0.000000 3.200495 5.005232 4.928878 5.276859 6.654629 2.188442 2.707410 4.137038 3.474746 1.094747 2.757965 6.239355 5.852977 7.224944 6.769213 6.288012 8.924632 8.497165 8.120137 10.367289 11.131795 11.144203 12.492421 12.503027 13.132284 2.398293 4.314096 3.710230 4.337663 3.800956 1.770792 0.000000 2.558117 4.653897 5.168271 5.274391 7.100105 2.192509 2.768567 4.250138 2.756694 1.091903 3.469340 5.950313 6.348773 6.643607 6.800638 6.471482 8.655554 7.972210 8.106769 10.105491 10.709982 11.048735 12.093671 12.394356 12.880430 3.053515 4.735903 3.012710 3.791116 2.603063 1.768276 1.771913 0.000000 4.047059 4.296499 4.182490 5.149025 5.838115 2.190519 2.716273 3.247886 3.479215 2.795334 1.094680 5.121721 4.716407 6.352371 5.144320 5.992415 7.433031 7.387639 6.389460 8.769739 9.649534 9.372701 10.929799 10.685442 11.408432 2.446055 2.734323 3.788670 3.743621 4.338067 3.128366 2.604938 3.805769 0.000000 4.581640 4.666895 5.351877 6.283819 7.260054 2.165349 3.472293 4.085344 2.781254 2.676824 1.093308 5.394990 6.067737 6.399033 5.556405 7.304636 7.522977 7.376591 6.667556 8.800385 9.459897 9.579035 10.727262 10.831499 11.364129 3.662242 3.646829 2.590343 3.112424 3.791751 2.429612 3.021256 3.689896 1.769213 0.000000 4.176748 3.376379 4.072230 5.203368 5.937164 2.198740 2.874414 2.805194 2.737436 3.472823 1.093206 3.877540 4.659930 5.022052 3.846480 6.138459 5.929220 5.921486 4.973175 7.219904 8.007963 7.919044 9.277561 9.200054 9.821704 3.211009 2.114533 3.089307 2.509647 3.746424 3.701079 3.795830 4.342105 1.773875 1.761519 0.000000 0.971739 2.878528 2.572334 2.046726 4.221401 3.272432 1.953672 2.524911 3.834093 3.739562 4.470939 4.175532 3.840924 4.870645 5.118657 3.286566 6.919320 6.220393 6.417259 8.385005 9.208703 9.150083 10.577553 10.526852 11.183188 2.340185 3.544894 4.833030 4.149742 3.479810 4.789395 3.903535 3.434659 4.601655 5.365507 4.762833 0.000000 4.976089 3.744634 2.131263 3.238457 2.153202 5.103923 4.054272 2.861020 5.907901 6.268320 4.839179 3.815641 1.078238 5.086317 3.246323 3.159893 5.421853 5.755960 4.229608 6.602385 7.884440 6.702120 9.028694 8.016961 9.093902 3.880466 2.502415 6.802538 5.506136 6.363076 7.075039 6.116193 6.774495 4.529818 5.872210 4.362219 4.664065 0.000000 4.536673 2.521536 4.508334 4.724065 6.063839 5.167722 4.718400 3.923493 4.357917 6.408005 5.925216 2.142930 5.386563 1.083579 3.391284 5.652573 3.418942 2.155416 3.857498 4.671377 5.066442 5.823869 6.419019 7.032596 7.294419 5.708649 4.494540 5.194132 3.649259 4.063032 6.996487 7.129780 6.304138 6.648445 6.607474 5.431933 4.574719 5.745995 0.000000 5.077090 2.769754 3.052988 4.299453 4.181461 4.607285 4.092088 2.667273 4.822698 6.092379 4.239571 2.169020 2.984281 3.408236 1.080852 4.771251 3.407557 3.868375 2.136635 4.650412 5.805304 5.037780 7.008884 6.387244 7.264812 4.477646 2.048025 5.604112 4.047259 5.398948 6.675302 6.333138 6.640365 4.460664 5.103322 3.344865 5.090042 2.462201 4.299259 0.000000 4.723423 4.978304 3.138313 2.099492 2.155133 6.531244 4.979835 4.496017 7.251923 7.171706 7.182667 5.561894 3.144126 6.244015 5.950346 1.078720 7.506042 7.175719 6.923082 8.724845 9.836064 8.991205 11.016214 10.269833 11.219665 4.801863 5.180564 8.314175 7.206234 7.073818 8.248028 6.973323 7.067011 6.938375 8.250714 7.160402 3.795484 4.172708 6.281783 5.807678 0.000000 6.906210 4.474655 6.201921 6.594486 7.325890 7.212030 6.855721 5.762507 6.350541 8.587092 7.620722 3.387103 6.681262 2.133626 3.871430 7.228286 2.160398 1.083697 3.388794 2.733844 2.782334 4.003054 4.049512 4.968560 4.994511 7.776286 6.010990 7.025168 5.417754 6.261010 9.072387 9.300152 8.619630 8.345759 8.231894 6.866225 6.892331 6.783226 2.467886 4.951955 7.850033 0.000000 7.239427 4.589659 5.211619 6.270936 5.843958 6.785496 6.405742 4.959912 6.644294 8.317205 6.362444 3.379696 4.928596 3.857539 2.133701 6.540062 2.155510 3.389276 1.083782 2.729578 3.997734 2.781184 4.963405 4.047616 4.990542 6.887996 4.452297 7.300029 5.661519 7.167541 8.790110 8.667059 8.832124 6.697980 7.046118 5.334219 7.213359 4.342085 4.940947 2.428986 7.455950 4.296789 0.000000 8.786172 6.205865 7.957468 8.587305 9.046978 8.578485 8.497874 7.371710 7.629505 10.007259 8.670579 4.977703 8.267695 4.035687 4.963406 9.181554 2.723376 2.774203 3.989424 2.157619 1.083985 3.396130 2.144798 3.867401 3.396265 9.395074 7.331863 8.075225 6.590819 7.751169 10.311802 10.753683 10.193647 9.443708 9.103302 7.770102 8.894656 8.105809 4.554594 5.934311 9.894140 2.330322 4.477964 0.000000 8.966878 6.291516 6.786735 7.582910 6.914946 8.894409 8.343931 6.835326 8.656101 10.422364 8.623992 4.979800 6.360437 4.956824 4.044017 7.602775 2.725657 3.996127 2.778667 2.157955 3.396366 1.084038 3.867533 2.144588 3.396196 8.842468 6.521750 9.362478 7.652101 9.015416 10.959703 10.785418 10.824631 8.947774 9.340734 7.622951 8.781425 5.915134 5.946715 4.525453 8.323378 4.484074 2.333887 4.298827 0.000000 11.204856 8.569729 10.133142 10.776990 10.952159 10.959594 10.870501 9.663465 10.039753 12.410459 10.924128 7.275698 10.255885 6.401448 7.027288 11.216854 4.659295 5.055302 5.813564 3.411829 2.147285 3.868092 1.084439 3.394883 2.154159 11.719199 9.534155 10.432153 8.985220 10.199999 12.684080 13.132951 12.636507 11.653295 11.320832 9.960680 11.266321 9.994661 6.939866 7.904868 11.886164 4.549600 5.946914 2.461432 4.951965 0.000000 11.347717 8.631739 9.244161 10.000215 9.274887 11.203149 10.748449 9.259373 10.834823 12.742213 10.878588 7.276807 8.793307 7.020774 6.408101 9.972995 4.660354 5.818858 5.056356 3.411815 3.867990 2.147360 3.394816 1.084439 2.154071 11.278727 8.922021 11.449975 9.784258 11.187604 13.208965 13.153776 13.147285 11.246855 11.502122 9.836944 11.179863 8.316874 7.926922 6.905464 10.623729 5.952577 4.549449 4.951831 2.461148 4.295064 0.000000 12.321159 9.580638 10.683974 11.389501 11.065485 12.103449 11.843228 10.462319 11.435712 13.623912 11.886959 8.204511 10.490217 7.599440 7.605773 11.569190 5.387860 6.232816 6.230059 3.903553 3.402304 3.402306 2.156280 2.156193 1.084120 12.540841 10.206519 11.922992 10.354784 11.704431 13.979649 14.201129 13.952178 12.444093 12.379478 10.851039 12.261752 10.097893 8.337282 8.305810 12.216651 5.991338 5.987325 4.290945 4.290695 2.486183 2.485894 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4071834 0.1016412 0.0891262 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= 1.14D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.24D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 703 703 704 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03195379117 -1091.03195379 1 1.086284031975e+03 -6.785532974316e+03 2.484670048968e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604992688 LenY= 6604483606 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 14949 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 3.62D+02 1.26D+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= 3.92D+01 1.16D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 2.72D-01 7.18D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.36D-03 3.98D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.01D-06 1.19D-04. 130 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 5.47D-09 6.30D-06. 45 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 8.35D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.04D-14 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 898 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.955 6.312 346.325 -20.279 43.525 347.309 464.398 4.133 359.231 -23.861 52.779 372.509 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT205574.800S Wed Jul 21 13:31:36 2021 -5.10982979e-01 -4.50472142e-01 1.93736655e+00 4.69955452e+02 6.31155201e+00 3.46324823e+02 -2.02786837e+01 4.35247768e+01 3.47309393e+02 -24.3743 -0.0006 -0.0002 0.0006 6.2587 9.3446 16.0155 19.6038 38.8394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF76/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 CONF76 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 2123.5881602189 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 -0.0516263081 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.765684 0.000000 2.999894 2.352871 0.000000 2.848700 3.004140 1.364981 0.000000 4.906685 4.360219 2.191762 2.258593 0.000000 2.434079 3.133050 3.871831 4.504845 5.962388 0.000000 1.430390 2.408065 2.475232 2.970354 4.535872 1.551958 0.000000 2.448339 1.412524 1.466865 2.472904 3.622278 2.612296 1.541294 0.000000 2.961228 3.012713 4.594129 5.164690 6.782985 1.538314 2.574808 3.199312 0.000000 2.863547 4.502356 4.936161 5.306427 6.881774 1.541977 2.490166 3.911242 2.509218 0.000000 3.781520 3.771386 4.264716 5.226919 6.170720 1.539431 2.526216 3.036882 2.513493 2.500350 0.000000 4.142512 1.381512 3.074294 3.847613 4.675557 4.254702 3.698233 2.428583 3.936899 5.720887 4.568280 0.000000 4.308760 3.405099 1.344887 2.211500 1.325695 4.926118 3.639265 2.537988 5.729274 5.998696 4.984626 3.712590 0.000000 4.850994 2.341283 4.216933 4.691926 5.672283 5.187945 4.728030 3.654509 4.519997 6.575319 5.679844 1.396715 4.893288 0.000000 5.113605 2.464459 3.370414 4.423260 4.589366 4.858625 4.357789 2.916190 4.760291 6.380665 4.737343 1.394335 3.523700 2.416251 0.000000 4.125339 4.096071 2.097804 1.320156 1.362763 5.680577 4.146111 3.509510 6.425542 6.455507 6.222903 4.672708 2.102681 5.504936 4.982604 0.000000 6.943077 4.193883 5.496629 6.249904 6.418721 6.857529 6.478163 5.126488 6.318095 8.370294 6.861000 2.816659 5.625872 2.433905 2.443020 6.714771 0.000000 6.228454 3.628798 5.289011 5.825734 6.455330 6.411569 6.020445 4.832460 5.692818 7.846710 6.715754 2.412447 5.718938 1.387810 2.787984 6.460520 1.405366 0.000000 6.436387 3.708749 4.647123 5.613488 5.533601 6.153349 5.738953 4.306178 5.887071 7.689582 5.948801 2.406943 4.609488 2.774026 1.394637 6.024352 1.400520 2.399812 0.000000 8.423379 5.677680 6.894701 7.631069 7.601048 8.285122 7.953277 6.588058 7.691887 9.803618 8.200666 4.300967 6.888152 3.795584 3.803689 7.983239 1.484309 2.517489 2.514210 0.000000 9.173512 6.488752 7.989907 8.667340 8.854179 8.983021 8.797473 7.544643 8.180441 10.463808 8.966704 5.164866 8.123472 4.386266 4.897368 9.123060 2.513195 3.028173 3.714746 1.404610 0.000000 9.271694 6.534643 7.360541 8.129360 7.705675 9.148596 8.712285 7.254219 8.729697 10.683826 8.933227 5.165633 7.096576 4.889949 4.393919 8.274514 2.514217 3.719808 3.028468 1.404579 2.409925 0.000000 10.560815 7.866170 9.280582 9.957489 9.999557 10.344289 10.168633 8.889179 9.539484 11.830480 10.264365 6.528075 9.319278 5.764101 6.163198 10.332816 3.795528 4.391756 4.890144 2.434344 1.393505 2.783690 0.000000 10.646299 7.904074 8.744839 9.493437 8.999035 10.487902 10.094855 8.643952 10.013946 12.025042 10.234347 6.528674 8.439432 6.156288 5.770993 9.592611 3.796183 4.894624 4.391221 2.434282 2.783591 1.393527 2.409525 0.000000 11.238230 8.496626 9.622441 10.334883 10.071153 11.037050 10.761913 9.383917 10.384181 12.557807 10.848002 7.120393 9.465902 6.531186 6.537883 10.550670 4.303740 5.173201 5.170441 2.819433 2.419078 2.419155 1.395443 1.395455 0.000000 2.074489 3.303910 2.562346 3.033080 4.283624 2.142453 1.097845 2.109364 3.488119 2.648627 2.711698 4.505702 3.482567 5.644073 4.949835 3.992990 7.222113 6.892147 6.343052 8.678986 9.616784 9.315839 10.965948 10.702832 11.465494 0.000000 3.373792 2.086372 2.048283 3.313689 3.889439 2.778173 2.160031 1.087901 3.452897 4.160631 2.605058 2.644048 2.613506 4.007698 2.627079 4.127806 5.019327 4.997529 3.985465 6.415713 7.426203 6.985022 8.726917 8.354349 9.144243 2.470639 0.000000 3.912465 4.053578 5.624204 6.230831 7.801830 2.162326 3.508670 4.207789 1.094112 2.689138 2.771016 4.847498 6.709057 5.354518 5.568344 7.483619 7.006295 6.420167 6.601665 8.303553 8.684079 9.374164 10.003407 10.607284 10.898153 4.287744 4.306965 0.000000 3.432937 2.481386 4.394326 5.117765 6.549250 2.190942 2.899148 2.960201 1.091163 3.475139 2.739987 3.095399 5.428634 3.649675 3.863995 6.320574 5.286366 4.723827 4.892169 6.633362 7.117086 7.684024 8.469929 8.951014 9.306314 3.871854 3.084035 1.768438 0.000000 2.620664 3.109431 4.758758 5.051732 6.924226 2.187588 2.800170 3.518163 1.092342 2.800323 3.477619 4.133617 6.013298 4.480041 5.194284 6.363221 6.563965 5.730300 6.303577 7.947956 8.370019 9.049636 9.743071 10.332458 10.650552 3.784555 4.052072 1.768514 1.769593 0.000000 3.877440 5.240756 5.889929 6.350601 7.866742 2.171506 3.453104 4.751257 2.748255 1.093528 2.715082 6.352241 6.911028 7.153027 6.957964 7.504871 8.857112 8.358878 8.198099 10.241923 10.816808 11.161929 12.159096 12.466452 12.931796 3.641216 4.853309 2.470931 3.728544 3.165474 0.000000 3.200495 5.005232 4.928878 5.276859 6.654629 2.188442 2.707410 4.137038 3.474746 1.094747 2.757965 6.239355 5.852977 7.224944 6.769213 6.288012 8.924632 8.497165 8.120137 10.367289 11.131795 11.144203 12.492421 12.503027 13.132284 2.398293 4.314096 3.710230 4.337663 3.800956 1.770792 0.000000 2.558117 4.653897 5.168271 5.274391 7.100105 2.192509 2.768567 4.250138 2.756694 1.091903 3.469340 5.950313 6.348773 6.643607 6.800638 6.471482 8.655554 7.972210 8.106769 10.105491 10.709982 11.048735 12.093671 12.394356 12.880430 3.053515 4.735903 3.012710 3.791116 2.603063 1.768276 1.771913 0.000000 4.047059 4.296499 4.182490 5.149025 5.838115 2.190519 2.716273 3.247886 3.479215 2.795334 1.094680 5.121721 4.716407 6.352371 5.144320 5.992415 7.433031 7.387639 6.389460 8.769739 9.649534 9.372701 10.929799 10.685442 11.408432 2.446055 2.734323 3.788670 3.743621 4.338067 3.128366 2.604938 3.805769 0.000000 4.581640 4.666895 5.351877 6.283819 7.260054 2.165349 3.472293 4.085344 2.781254 2.676824 1.093308 5.394990 6.067737 6.399033 5.556405 7.304636 7.522977 7.376591 6.667556 8.800385 9.459897 9.579035 10.727262 10.831499 11.364129 3.662242 3.646829 2.590343 3.112424 3.791751 2.429612 3.021256 3.689896 1.769213 0.000000 4.176748 3.376379 4.072230 5.203368 5.937164 2.198740 2.874414 2.805194 2.737436 3.472823 1.093206 3.877540 4.659930 5.022052 3.846480 6.138459 5.929220 5.921486 4.973175 7.219904 8.007963 7.919044 9.277561 9.200054 9.821704 3.211009 2.114533 3.089307 2.509647 3.746424 3.701079 3.795830 4.342105 1.773875 1.761519 0.000000 0.971739 2.878528 2.572334 2.046726 4.221401 3.272432 1.953672 2.524911 3.834093 3.739562 4.470939 4.175532 3.840924 4.870645 5.118657 3.286566 6.919320 6.220393 6.417259 8.385005 9.208703 9.150083 10.577553 10.526852 11.183188 2.340185 3.544894 4.833030 4.149742 3.479810 4.789395 3.903535 3.434659 4.601655 5.365507 4.762833 0.000000 4.976089 3.744634 2.131263 3.238457 2.153202 5.103923 4.054272 2.861020 5.907901 6.268320 4.839179 3.815641 1.078238 5.086317 3.246323 3.159893 5.421853 5.755960 4.229608 6.602385 7.884440 6.702120 9.028694 8.016961 9.093902 3.880466 2.502415 6.802538 5.506136 6.363076 7.075039 6.116193 6.774495 4.529818 5.872210 4.362219 4.664065 0.000000 4.536673 2.521536 4.508334 4.724065 6.063839 5.167722 4.718400 3.923493 4.357917 6.408005 5.925216 2.142930 5.386563 1.083579 3.391284 5.652573 3.418942 2.155416 3.857498 4.671377 5.066442 5.823869 6.419019 7.032596 7.294419 5.708649 4.494540 5.194132 3.649259 4.063032 6.996487 7.129780 6.304138 6.648445 6.607474 5.431933 4.574719 5.745995 0.000000 5.077090 2.769754 3.052988 4.299453 4.181461 4.607285 4.092088 2.667273 4.822698 6.092379 4.239571 2.169020 2.984281 3.408236 1.080852 4.771251 3.407557 3.868375 2.136635 4.650412 5.805304 5.037780 7.008884 6.387244 7.264812 4.477646 2.048025 5.604112 4.047259 5.398948 6.675302 6.333138 6.640365 4.460664 5.103322 3.344865 5.090042 2.462201 4.299259 0.000000 4.723423 4.978304 3.138313 2.099492 2.155133 6.531244 4.979835 4.496017 7.251923 7.171706 7.182667 5.561894 3.144126 6.244015 5.950346 1.078720 7.506042 7.175719 6.923082 8.724845 9.836064 8.991205 11.016214 10.269833 11.219665 4.801863 5.180564 8.314175 7.206234 7.073818 8.248028 6.973323 7.067011 6.938375 8.250714 7.160402 3.795484 4.172708 6.281783 5.807678 0.000000 6.906210 4.474655 6.201921 6.594486 7.325890 7.212030 6.855721 5.762507 6.350541 8.587092 7.620722 3.387103 6.681262 2.133626 3.871430 7.228286 2.160398 1.083697 3.388794 2.733844 2.782334 4.003054 4.049512 4.968560 4.994511 7.776286 6.010990 7.025168 5.417754 6.261010 9.072387 9.300152 8.619630 8.345759 8.231894 6.866225 6.892331 6.783226 2.467886 4.951955 7.850033 0.000000 7.239427 4.589659 5.211619 6.270936 5.843958 6.785496 6.405742 4.959912 6.644294 8.317205 6.362444 3.379696 4.928596 3.857539 2.133701 6.540062 2.155510 3.389276 1.083782 2.729578 3.997734 2.781184 4.963405 4.047616 4.990542 6.887996 4.452297 7.300029 5.661519 7.167541 8.790110 8.667059 8.832124 6.697980 7.046118 5.334219 7.213359 4.342085 4.940947 2.428986 7.455950 4.296789 0.000000 8.786172 6.205865 7.957468 8.587305 9.046978 8.578485 8.497874 7.371710 7.629505 10.007259 8.670579 4.977703 8.267695 4.035687 4.963406 9.181554 2.723376 2.774203 3.989424 2.157619 1.083985 3.396130 2.144798 3.867401 3.396265 9.395074 7.331863 8.075225 6.590819 7.751169 10.311802 10.753683 10.193647 9.443708 9.103302 7.770102 8.894656 8.105809 4.554594 5.934311 9.894140 2.330322 4.477964 0.000000 8.966878 6.291516 6.786735 7.582910 6.914946 8.894409 8.343931 6.835326 8.656101 10.422364 8.623992 4.979800 6.360437 4.956824 4.044017 7.602775 2.725657 3.996127 2.778667 2.157955 3.396366 1.084038 3.867533 2.144588 3.396196 8.842468 6.521750 9.362478 7.652101 9.015416 10.959703 10.785418 10.824631 8.947774 9.340734 7.622951 8.781425 5.915134 5.946715 4.525453 8.323378 4.484074 2.333887 4.298827 0.000000 11.204856 8.569729 10.133142 10.776990 10.952159 10.959594 10.870501 9.663465 10.039753 12.410459 10.924128 7.275698 10.255885 6.401448 7.027288 11.216854 4.659295 5.055302 5.813564 3.411829 2.147285 3.868092 1.084439 3.394883 2.154159 11.719199 9.534155 10.432153 8.985220 10.199999 12.684080 13.132951 12.636507 11.653295 11.320832 9.960680 11.266321 9.994661 6.939866 7.904868 11.886164 4.549600 5.946914 2.461432 4.951965 0.000000 11.347717 8.631739 9.244161 10.000215 9.274887 11.203149 10.748449 9.259373 10.834823 12.742213 10.878588 7.276807 8.793307 7.020774 6.408101 9.972995 4.660354 5.818858 5.056356 3.411815 3.867990 2.147360 3.394816 1.084439 2.154071 11.278727 8.922021 11.449975 9.784258 11.187604 13.208965 13.153776 13.147285 11.246855 11.502122 9.836944 11.179863 8.316874 7.926922 6.905464 10.623729 5.952577 4.549449 4.951831 2.461148 4.295064 0.000000 12.321159 9.580638 10.683974 11.389501 11.065485 12.103449 11.843228 10.462319 11.435712 13.623912 11.886959 8.204511 10.490217 7.599440 7.605773 11.569190 5.387860 6.232816 6.230059 3.903553 3.402304 3.402306 2.156280 2.156193 1.084120 12.540841 10.206519 11.922992 10.354784 11.704431 13.979649 14.201129 13.952178 12.444093 12.379478 10.851039 12.261752 10.097893 8.337282 8.305810 12.216651 5.991338 5.987325 4.290945 4.290695 2.486183 2.485894 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4071834 0.1016412 0.0891262 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= 1.14D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.24D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 703 703 704 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03195379122 -1091.03195379 1 1.086284032895e+03 -6.785532973137e+03 2.484670046870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604992688 LenY= 6604483606 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. PT1721.300S Wed Jul 21 13:33:31 2021 GINC-DUBNIO PAULAPLA 21-Jul-2021 0 Wavefunction bitertanol_RS CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0319538 RMSD=3.818e-09 Dipole=-0.4838308,0.2750162,-1.9767889 Quadrupole=3.1672395,-7.2602998,4.0930603,-1.8383853,-9.1618079,1.7823411 PG=C01 [X(C20H23N3O2)] 0 4.0050593958 0.4200067908 1.379817742 0 1.3402253189 0.3953048117 0.6401838039 0 2.3001234274 -1.6786824186 0.0805634436 0 2.7983835736 -2.1576080304 1.2576531991 0 2.0517450654 -3.8533100106 -0.033999623 0 3.8409510964 1.8044945234 -0.6154269358 0 3.6594518621 0.3880021273 -0.0078231604 0 2.2678711961 -0.2419386301 -0.2134077414 0 2.9674077651 2.8667221888 0.0737797067 0 5.325565478 2.1857375293 -0.4473007632 0 3.5142340766 1.7672165932 -2.1193264681 0 -0.0165121585 0.3182853534 0.3913723291 0 1.8593995105 -2.7051945412 -0.6682728087 0 -0.8298558675 0.8132212338 1.4132940649 0 -0.5923940458 -0.1767309572 -0.7780244271 0 2.6281193325 -3.4611628777 1.1369553357 0 -2.8175947647 0.326724745 0.0956794445 0 -2.2095060778 0.8189983129 1.2631332131 0 -1.98046885 -0.1668879521 -0.9127962034 0 -4.2934373617 0.3316360179 -0.0625580949 0 -5.0694137879 1.386513331 0.4454021663 0 -4.9526771753 -0.7167873184 -0.725168677 0 -6.4548725772 1.3926112254 0.2959959646 0 -6.3379337811 -0.7091097154 -0.8765669695 0 -7.0963953651 0.3453844685 -0.3665934095 0 4.3509211433 -0.27514884 -0.5438878909 0 1.9896494223 -0.1634027351 -1.2621940518 0 3.2210616585 3.8550500256 -0.3211248547 0 1.9048988903 2.6939124173 -0.104679786 0 3.1355058723 2.8817765397 1.1530052313 0 5.5145059628 3.1548828374 -0.9172603238 0 5.9779072601 1.4458065791 -0.9220886708 0 5.6035889898 2.2611324116 0.6059185693 0 4.0678970627 0.9721624827 -2.6289050222 0 3.794862324 2.7194227501 -2.5774455071 0 2.4475077497 1.6176622071 -2.3059494232 0 3.8570558578 -0.472270603 1.7350821604 0 1.4220525799 -2.5704133531 -1.6445713788 0 -0.366805956 1.1845645242 2.3198439839 0 0.0071019784 -0.5560301615 -1.5934858607 0 2.9283135256 -4.148085127 1.9126219351 0 -2.822490603 1.192790007 2.0748782226 0 -2.4096053646 -0.5368928435 -1.8366587322 0 -4.5843241957 2.2172802373 0.9449399661 0 -4.3803687164 -1.5535958136 -1.1090346754 0 -7.0325712274 2.2212297976 0.6905394088 0 -6.825787451 -1.5327758595 -1.3860579094 0 -8.1741493377 0.3507046016 -0.483786905 Gaussian 16 21-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/CONF76/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 CONF76 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 2123.5881602189 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 -0.0516263081 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.765684 0.000000 2.999894 2.352871 0.000000 2.848700 3.004140 1.364981 0.000000 4.906685 4.360219 2.191762 2.258593 0.000000 2.434079 3.133050 3.871831 4.504845 5.962388 0.000000 1.430390 2.408065 2.475232 2.970354 4.535872 1.551958 0.000000 2.448339 1.412524 1.466865 2.472904 3.622278 2.612296 1.541294 0.000000 2.961228 3.012713 4.594129 5.164690 6.782985 1.538314 2.574808 3.199312 0.000000 2.863547 4.502356 4.936161 5.306427 6.881774 1.541977 2.490166 3.911242 2.509218 0.000000 3.781520 3.771386 4.264716 5.226919 6.170720 1.539431 2.526216 3.036882 2.513493 2.500350 0.000000 4.142512 1.381512 3.074294 3.847613 4.675557 4.254702 3.698233 2.428583 3.936899 5.720887 4.568280 0.000000 4.308760 3.405099 1.344887 2.211500 1.325695 4.926118 3.639265 2.537988 5.729274 5.998696 4.984626 3.712590 0.000000 4.850994 2.341283 4.216933 4.691926 5.672283 5.187945 4.728030 3.654509 4.519997 6.575319 5.679844 1.396715 4.893288 0.000000 5.113605 2.464459 3.370414 4.423260 4.589366 4.858625 4.357789 2.916190 4.760291 6.380665 4.737343 1.394335 3.523700 2.416251 0.000000 4.125339 4.096071 2.097804 1.320156 1.362763 5.680577 4.146111 3.509510 6.425542 6.455507 6.222903 4.672708 2.102681 5.504936 4.982604 0.000000 6.943077 4.193883 5.496629 6.249904 6.418721 6.857529 6.478163 5.126488 6.318095 8.370294 6.861000 2.816659 5.625872 2.433905 2.443020 6.714771 0.000000 6.228454 3.628798 5.289011 5.825734 6.455330 6.411569 6.020445 4.832460 5.692818 7.846710 6.715754 2.412447 5.718938 1.387810 2.787984 6.460520 1.405366 0.000000 6.436387 3.708749 4.647123 5.613488 5.533601 6.153349 5.738953 4.306178 5.887071 7.689582 5.948801 2.406943 4.609488 2.774026 1.394637 6.024352 1.400520 2.399812 0.000000 8.423379 5.677680 6.894701 7.631069 7.601048 8.285122 7.953277 6.588058 7.691887 9.803618 8.200666 4.300967 6.888152 3.795584 3.803689 7.983239 1.484309 2.517489 2.514210 0.000000 9.173512 6.488752 7.989907 8.667340 8.854179 8.983021 8.797473 7.544643 8.180441 10.463808 8.966704 5.164866 8.123472 4.386266 4.897368 9.123060 2.513195 3.028173 3.714746 1.404610 0.000000 9.271694 6.534643 7.360541 8.129360 7.705675 9.148596 8.712285 7.254219 8.729697 10.683826 8.933227 5.165633 7.096576 4.889949 4.393919 8.274514 2.514217 3.719808 3.028468 1.404579 2.409925 0.000000 10.560815 7.866170 9.280582 9.957489 9.999557 10.344289 10.168633 8.889179 9.539484 11.830480 10.264365 6.528075 9.319278 5.764101 6.163198 10.332816 3.795528 4.391756 4.890144 2.434344 1.393505 2.783690 0.000000 10.646299 7.904074 8.744839 9.493437 8.999035 10.487902 10.094855 8.643952 10.013946 12.025042 10.234347 6.528674 8.439432 6.156288 5.770993 9.592611 3.796183 4.894624 4.391221 2.434282 2.783591 1.393527 2.409525 0.000000 11.238230 8.496626 9.622441 10.334883 10.071153 11.037050 10.761913 9.383917 10.384181 12.557807 10.848002 7.120393 9.465902 6.531186 6.537883 10.550670 4.303740 5.173201 5.170441 2.819433 2.419078 2.419155 1.395443 1.395455 0.000000 2.074489 3.303910 2.562346 3.033080 4.283624 2.142453 1.097845 2.109364 3.488119 2.648627 2.711698 4.505702 3.482567 5.644073 4.949835 3.992990 7.222113 6.892147 6.343052 8.678986 9.616784 9.315839 10.965948 10.702832 11.465494 0.000000 3.373792 2.086372 2.048283 3.313689 3.889439 2.778173 2.160031 1.087901 3.452897 4.160631 2.605058 2.644048 2.613506 4.007698 2.627079 4.127806 5.019327 4.997529 3.985465 6.415713 7.426203 6.985022 8.726917 8.354349 9.144243 2.470639 0.000000 3.912465 4.053578 5.624204 6.230831 7.801830 2.162326 3.508670 4.207789 1.094112 2.689138 2.771016 4.847498 6.709057 5.354518 5.568344 7.483619 7.006295 6.420167 6.601665 8.303553 8.684079 9.374164 10.003407 10.607284 10.898153 4.287744 4.306965 0.000000 3.432937 2.481386 4.394326 5.117765 6.549250 2.190942 2.899148 2.960201 1.091163 3.475139 2.739987 3.095399 5.428634 3.649675 3.863995 6.320574 5.286366 4.723827 4.892169 6.633362 7.117086 7.684024 8.469929 8.951014 9.306314 3.871854 3.084035 1.768438 0.000000 2.620664 3.109431 4.758758 5.051732 6.924226 2.187588 2.800170 3.518163 1.092342 2.800323 3.477619 4.133617 6.013298 4.480041 5.194284 6.363221 6.563965 5.730300 6.303577 7.947956 8.370019 9.049636 9.743071 10.332458 10.650552 3.784555 4.052072 1.768514 1.769593 0.000000 3.877440 5.240756 5.889929 6.350601 7.866742 2.171506 3.453104 4.751257 2.748255 1.093528 2.715082 6.352241 6.911028 7.153027 6.957964 7.504871 8.857112 8.358878 8.198099 10.241923 10.816808 11.161929 12.159096 12.466452 12.931796 3.641216 4.853309 2.470931 3.728544 3.165474 0.000000 3.200495 5.005232 4.928878 5.276859 6.654629 2.188442 2.707410 4.137038 3.474746 1.094747 2.757965 6.239355 5.852977 7.224944 6.769213 6.288012 8.924632 8.497165 8.120137 10.367289 11.131795 11.144203 12.492421 12.503027 13.132284 2.398293 4.314096 3.710230 4.337663 3.800956 1.770792 0.000000 2.558117 4.653897 5.168271 5.274391 7.100105 2.192509 2.768567 4.250138 2.756694 1.091903 3.469340 5.950313 6.348773 6.643607 6.800638 6.471482 8.655554 7.972210 8.106769 10.105491 10.709982 11.048735 12.093671 12.394356 12.880430 3.053515 4.735903 3.012710 3.791116 2.603063 1.768276 1.771913 0.000000 4.047059 4.296499 4.182490 5.149025 5.838115 2.190519 2.716273 3.247886 3.479215 2.795334 1.094680 5.121721 4.716407 6.352371 5.144320 5.992415 7.433031 7.387639 6.389460 8.769739 9.649534 9.372701 10.929799 10.685442 11.408432 2.446055 2.734323 3.788670 3.743621 4.338067 3.128366 2.604938 3.805769 0.000000 4.581640 4.666895 5.351877 6.283819 7.260054 2.165349 3.472293 4.085344 2.781254 2.676824 1.093308 5.394990 6.067737 6.399033 5.556405 7.304636 7.522977 7.376591 6.667556 8.800385 9.459897 9.579035 10.727262 10.831499 11.364129 3.662242 3.646829 2.590343 3.112424 3.791751 2.429612 3.021256 3.689896 1.769213 0.000000 4.176748 3.376379 4.072230 5.203368 5.937164 2.198740 2.874414 2.805194 2.737436 3.472823 1.093206 3.877540 4.659930 5.022052 3.846480 6.138459 5.929220 5.921486 4.973175 7.219904 8.007963 7.919044 9.277561 9.200054 9.821704 3.211009 2.114533 3.089307 2.509647 3.746424 3.701079 3.795830 4.342105 1.773875 1.761519 0.000000 0.971739 2.878528 2.572334 2.046726 4.221401 3.272432 1.953672 2.524911 3.834093 3.739562 4.470939 4.175532 3.840924 4.870645 5.118657 3.286566 6.919320 6.220393 6.417259 8.385005 9.208703 9.150083 10.577553 10.526852 11.183188 2.340185 3.544894 4.833030 4.149742 3.479810 4.789395 3.903535 3.434659 4.601655 5.365507 4.762833 0.000000 4.976089 3.744634 2.131263 3.238457 2.153202 5.103923 4.054272 2.861020 5.907901 6.268320 4.839179 3.815641 1.078238 5.086317 3.246323 3.159893 5.421853 5.755960 4.229608 6.602385 7.884440 6.702120 9.028694 8.016961 9.093902 3.880466 2.502415 6.802538 5.506136 6.363076 7.075039 6.116193 6.774495 4.529818 5.872210 4.362219 4.664065 0.000000 4.536673 2.521536 4.508334 4.724065 6.063839 5.167722 4.718400 3.923493 4.357917 6.408005 5.925216 2.142930 5.386563 1.083579 3.391284 5.652573 3.418942 2.155416 3.857498 4.671377 5.066442 5.823869 6.419019 7.032596 7.294419 5.708649 4.494540 5.194132 3.649259 4.063032 6.996487 7.129780 6.304138 6.648445 6.607474 5.431933 4.574719 5.745995 0.000000 5.077090 2.769754 3.052988 4.299453 4.181461 4.607285 4.092088 2.667273 4.822698 6.092379 4.239571 2.169020 2.984281 3.408236 1.080852 4.771251 3.407557 3.868375 2.136635 4.650412 5.805304 5.037780 7.008884 6.387244 7.264812 4.477646 2.048025 5.604112 4.047259 5.398948 6.675302 6.333138 6.640365 4.460664 5.103322 3.344865 5.090042 2.462201 4.299259 0.000000 4.723423 4.978304 3.138313 2.099492 2.155133 6.531244 4.979835 4.496017 7.251923 7.171706 7.182667 5.561894 3.144126 6.244015 5.950346 1.078720 7.506042 7.175719 6.923082 8.724845 9.836064 8.991205 11.016214 10.269833 11.219665 4.801863 5.180564 8.314175 7.206234 7.073818 8.248028 6.973323 7.067011 6.938375 8.250714 7.160402 3.795484 4.172708 6.281783 5.807678 0.000000 6.906210 4.474655 6.201921 6.594486 7.325890 7.212030 6.855721 5.762507 6.350541 8.587092 7.620722 3.387103 6.681262 2.133626 3.871430 7.228286 2.160398 1.083697 3.388794 2.733844 2.782334 4.003054 4.049512 4.968560 4.994511 7.776286 6.010990 7.025168 5.417754 6.261010 9.072387 9.300152 8.619630 8.345759 8.231894 6.866225 6.892331 6.783226 2.467886 4.951955 7.850033 0.000000 7.239427 4.589659 5.211619 6.270936 5.843958 6.785496 6.405742 4.959912 6.644294 8.317205 6.362444 3.379696 4.928596 3.857539 2.133701 6.540062 2.155510 3.389276 1.083782 2.729578 3.997734 2.781184 4.963405 4.047616 4.990542 6.887996 4.452297 7.300029 5.661519 7.167541 8.790110 8.667059 8.832124 6.697980 7.046118 5.334219 7.213359 4.342085 4.940947 2.428986 7.455950 4.296789 0.000000 8.786172 6.205865 7.957468 8.587305 9.046978 8.578485 8.497874 7.371710 7.629505 10.007259 8.670579 4.977703 8.267695 4.035687 4.963406 9.181554 2.723376 2.774203 3.989424 2.157619 1.083985 3.396130 2.144798 3.867401 3.396265 9.395074 7.331863 8.075225 6.590819 7.751169 10.311802 10.753683 10.193647 9.443708 9.103302 7.770102 8.894656 8.105809 4.554594 5.934311 9.894140 2.330322 4.477964 0.000000 8.966878 6.291516 6.786735 7.582910 6.914946 8.894409 8.343931 6.835326 8.656101 10.422364 8.623992 4.979800 6.360437 4.956824 4.044017 7.602775 2.725657 3.996127 2.778667 2.157955 3.396366 1.084038 3.867533 2.144588 3.396196 8.842468 6.521750 9.362478 7.652101 9.015416 10.959703 10.785418 10.824631 8.947774 9.340734 7.622951 8.781425 5.915134 5.946715 4.525453 8.323378 4.484074 2.333887 4.298827 0.000000 11.204856 8.569729 10.133142 10.776990 10.952159 10.959594 10.870501 9.663465 10.039753 12.410459 10.924128 7.275698 10.255885 6.401448 7.027288 11.216854 4.659295 5.055302 5.813564 3.411829 2.147285 3.868092 1.084439 3.394883 2.154159 11.719199 9.534155 10.432153 8.985220 10.199999 12.684080 13.132951 12.636507 11.653295 11.320832 9.960680 11.266321 9.994661 6.939866 7.904868 11.886164 4.549600 5.946914 2.461432 4.951965 0.000000 11.347717 8.631739 9.244161 10.000215 9.274887 11.203149 10.748449 9.259373 10.834823 12.742213 10.878588 7.276807 8.793307 7.020774 6.408101 9.972995 4.660354 5.818858 5.056356 3.411815 3.867990 2.147360 3.394816 1.084439 2.154071 11.278727 8.922021 11.449975 9.784258 11.187604 13.208965 13.153776 13.147285 11.246855 11.502122 9.836944 11.179863 8.316874 7.926922 6.905464 10.623729 5.952577 4.549449 4.951831 2.461148 4.295064 0.000000 12.321159 9.580638 10.683974 11.389501 11.065485 12.103449 11.843228 10.462319 11.435712 13.623912 11.886959 8.204511 10.490217 7.599440 7.605773 11.569190 5.387860 6.232816 6.230059 3.903553 3.402304 3.402306 2.156280 2.156193 1.084120 12.540841 10.206519 11.922992 10.354784 11.704431 13.979649 14.201129 13.952178 12.444093 12.379478 10.851039 12.261752 10.097893 8.337282 8.305810 12.216651 5.991338 5.987325 4.290945 4.290695 2.486183 2.485894 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4071834 0.1016412 0.0891262 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= 1.14D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.24D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 705 703 703 704 705 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03195379122 -1091.03195379108 0.000000000141 -1091.03195379 2 1.086284032463e+03 -6.785532975187e+03 2.484670049351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604992688 LenY= 6604483606 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 4.5668 271.49 0.7438 0.000 90 91 0.69828 -1090.86412627 2 Singlet-A 4.6701 265.48 0.0120 0.000 88 91 -0.22167 89 91 -0.13758 90 92 0.64113 3 Singlet-A 4.8413 256.09 0.0077 0.000 88 91 -0.17428 89 91 0.30402 90 94 0.59623 4 Singlet-A 4.9535 250.30 0.0029 0.000 90 93 0.68885 5 Singlet-A 5.4529 227.37 0.0417 0.000 87 94 0.20049 89 91 0.52291 90 92 0.13390 90 94 -0.27418 90 95 0.24704 6 Singlet-A 5.5522 223.31 0.0039 0.000 88 91 -0.20943 89 91 -0.19313 90 92 -0.10523 90 95 0.58686 90 96 -0.18041 7 Singlet-A 5.6523 219.35 0.0969 0.000 87 92 0.22538 88 91 0.55655 90 92 0.18073 90 94 0.20350 90 95 0.20297 8 Singlet-A 5.6946 217.72 0.0083 0.000 87 91 0.51898 90 97 -0.44288 9 Singlet-A 5.8103 213.39 0.0233 0.000 88 92 -0.12710 89 92 0.65082 89 94 0.12810 90 97 0.17180 10 Singlet-A 5.8787 210.90 0.0037 0.000 90 95 0.16229 90 96 0.63637 90 97 -0.10851 90 100 -0.13812 PT85248.700S Wed Jul 21 15:02:35 2021 GINC-DUBNIO PAULAPLA 21-Jul-2021 0 Electronicspectrum bitertanol_RS CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0319538 RMSD=1.745e-09 PG=C01 [X(C20H23N3O2)] 0 4.0050593958 0.4200067908 1.379817742 0 1.3402253189 0.3953048117 0.6401838039 0 2.3001234274 -1.6786824186 0.0805634436 0 2.7983835736 -2.1576080304 1.2576531991 0 2.0517450654 -3.8533100106 -0.033999623 0 3.8409510964 1.8044945234 -0.6154269358 0 3.6594518621 0.3880021273 -0.0078231604 0 2.2678711961 -0.2419386301 -0.2134077414 0 2.9674077651 2.8667221888 0.0737797067 0 5.325565478 2.1857375293 -0.4473007632 0 3.5142340766 1.7672165932 -2.1193264681 0 -0.0165121585 0.3182853534 0.3913723291 0 1.8593995105 -2.7051945412 -0.6682728087 0 -0.8298558675 0.8132212338 1.4132940649 0 -0.5923940458 -0.1767309572 -0.7780244271 0 2.6281193325 -3.4611628777 1.1369553357 0 -2.8175947647 0.326724745 0.0956794445 0 -2.2095060778 0.8189983129 1.2631332131 0 -1.98046885 -0.1668879521 -0.9127962034 0 -4.2934373617 0.3316360179 -0.0625580949 0 -5.0694137879 1.386513331 0.4454021663 0 -4.9526771753 -0.7167873184 -0.725168677 0 -6.4548725772 1.3926112254 0.2959959646 0 -6.3379337811 -0.7091097154 -0.8765669695 0 -7.0963953651 0.3453844685 -0.3665934095 0 4.3509211433 -0.27514884 -0.5438878909 0 1.9896494223 -0.1634027351 -1.2621940518 0 3.2210616585 3.8550500256 -0.3211248547 0 1.9048988903 2.6939124173 -0.104679786 0 3.1355058723 2.8817765397 1.1530052313 0 5.5145059628 3.1548828374 -0.9172603238 0 5.9779072601 1.4458065791 -0.9220886708 0 5.6035889898 2.2611324116 0.6059185693 0 4.0678970627 0.9721624827 -2.6289050222 0 3.794862324 2.7194227501 -2.5774455071 0 2.4475077497 1.6176622071 -2.3059494232 0 3.8570558578 -0.472270603 1.7350821604 0 1.4220525799 -2.5704133531 -1.6445713788 0 -0.366805956 1.1845645242 2.3198439839 0 0.0071019784 -0.5560301615 -1.5934858607 0 2.9283135256 -4.148085127 1.9126219351 0 -2.822490603 1.192790007 2.0748782226 0 -2.4096053646 -0.5368928435 -1.8366587322 0 -4.5843241957 2.2172802373 0.9449399661 0 -4.3803687164 -1.5535958136 -1.1090346754 0 -7.0325712274 2.2212297976 0.6905394088 0 -6.825787451 -1.5327758595 -1.3860579094 0 -8.1741493377 0.3507046016 -0.483786905 Gaussian 16 21-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/CONF76/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 CONF76 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 2123.5881602189 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 -0.0516263081 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.765684 0.000000 2.999894 2.352871 0.000000 2.848700 3.004140 1.364981 0.000000 4.906685 4.360219 2.191762 2.258593 0.000000 2.434079 3.133050 3.871831 4.504845 5.962388 0.000000 1.430390 2.408065 2.475232 2.970354 4.535872 1.551958 0.000000 2.448339 1.412524 1.466865 2.472904 3.622278 2.612296 1.541294 0.000000 2.961228 3.012713 4.594129 5.164690 6.782985 1.538314 2.574808 3.199312 0.000000 2.863547 4.502356 4.936161 5.306427 6.881774 1.541977 2.490166 3.911242 2.509218 0.000000 3.781520 3.771386 4.264716 5.226919 6.170720 1.539431 2.526216 3.036882 2.513493 2.500350 0.000000 4.142512 1.381512 3.074294 3.847613 4.675557 4.254702 3.698233 2.428583 3.936899 5.720887 4.568280 0.000000 4.308760 3.405099 1.344887 2.211500 1.325695 4.926118 3.639265 2.537988 5.729274 5.998696 4.984626 3.712590 0.000000 4.850994 2.341283 4.216933 4.691926 5.672283 5.187945 4.728030 3.654509 4.519997 6.575319 5.679844 1.396715 4.893288 0.000000 5.113605 2.464459 3.370414 4.423260 4.589366 4.858625 4.357789 2.916190 4.760291 6.380665 4.737343 1.394335 3.523700 2.416251 0.000000 4.125339 4.096071 2.097804 1.320156 1.362763 5.680577 4.146111 3.509510 6.425542 6.455507 6.222903 4.672708 2.102681 5.504936 4.982604 0.000000 6.943077 4.193883 5.496629 6.249904 6.418721 6.857529 6.478163 5.126488 6.318095 8.370294 6.861000 2.816659 5.625872 2.433905 2.443020 6.714771 0.000000 6.228454 3.628798 5.289011 5.825734 6.455330 6.411569 6.020445 4.832460 5.692818 7.846710 6.715754 2.412447 5.718938 1.387810 2.787984 6.460520 1.405366 0.000000 6.436387 3.708749 4.647123 5.613488 5.533601 6.153349 5.738953 4.306178 5.887071 7.689582 5.948801 2.406943 4.609488 2.774026 1.394637 6.024352 1.400520 2.399812 0.000000 8.423379 5.677680 6.894701 7.631069 7.601048 8.285122 7.953277 6.588058 7.691887 9.803618 8.200666 4.300967 6.888152 3.795584 3.803689 7.983239 1.484309 2.517489 2.514210 0.000000 9.173512 6.488752 7.989907 8.667340 8.854179 8.983021 8.797473 7.544643 8.180441 10.463808 8.966704 5.164866 8.123472 4.386266 4.897368 9.123060 2.513195 3.028173 3.714746 1.404610 0.000000 9.271694 6.534643 7.360541 8.129360 7.705675 9.148596 8.712285 7.254219 8.729697 10.683826 8.933227 5.165633 7.096576 4.889949 4.393919 8.274514 2.514217 3.719808 3.028468 1.404579 2.409925 0.000000 10.560815 7.866170 9.280582 9.957489 9.999557 10.344289 10.168633 8.889179 9.539484 11.830480 10.264365 6.528075 9.319278 5.764101 6.163198 10.332816 3.795528 4.391756 4.890144 2.434344 1.393505 2.783690 0.000000 10.646299 7.904074 8.744839 9.493437 8.999035 10.487902 10.094855 8.643952 10.013946 12.025042 10.234347 6.528674 8.439432 6.156288 5.770993 9.592611 3.796183 4.894624 4.391221 2.434282 2.783591 1.393527 2.409525 0.000000 11.238230 8.496626 9.622441 10.334883 10.071153 11.037050 10.761913 9.383917 10.384181 12.557807 10.848002 7.120393 9.465902 6.531186 6.537883 10.550670 4.303740 5.173201 5.170441 2.819433 2.419078 2.419155 1.395443 1.395455 0.000000 2.074489 3.303910 2.562346 3.033080 4.283624 2.142453 1.097845 2.109364 3.488119 2.648627 2.711698 4.505702 3.482567 5.644073 4.949835 3.992990 7.222113 6.892147 6.343052 8.678986 9.616784 9.315839 10.965948 10.702832 11.465494 0.000000 3.373792 2.086372 2.048283 3.313689 3.889439 2.778173 2.160031 1.087901 3.452897 4.160631 2.605058 2.644048 2.613506 4.007698 2.627079 4.127806 5.019327 4.997529 3.985465 6.415713 7.426203 6.985022 8.726917 8.354349 9.144243 2.470639 0.000000 3.912465 4.053578 5.624204 6.230831 7.801830 2.162326 3.508670 4.207789 1.094112 2.689138 2.771016 4.847498 6.709057 5.354518 5.568344 7.483619 7.006295 6.420167 6.601665 8.303553 8.684079 9.374164 10.003407 10.607284 10.898153 4.287744 4.306965 0.000000 3.432937 2.481386 4.394326 5.117765 6.549250 2.190942 2.899148 2.960201 1.091163 3.475139 2.739987 3.095399 5.428634 3.649675 3.863995 6.320574 5.286366 4.723827 4.892169 6.633362 7.117086 7.684024 8.469929 8.951014 9.306314 3.871854 3.084035 1.768438 0.000000 2.620664 3.109431 4.758758 5.051732 6.924226 2.187588 2.800170 3.518163 1.092342 2.800323 3.477619 4.133617 6.013298 4.480041 5.194284 6.363221 6.563965 5.730300 6.303577 7.947956 8.370019 9.049636 9.743071 10.332458 10.650552 3.784555 4.052072 1.768514 1.769593 0.000000 3.877440 5.240756 5.889929 6.350601 7.866742 2.171506 3.453104 4.751257 2.748255 1.093528 2.715082 6.352241 6.911028 7.153027 6.957964 7.504871 8.857112 8.358878 8.198099 10.241923 10.816808 11.161929 12.159096 12.466452 12.931796 3.641216 4.853309 2.470931 3.728544 3.165474 0.000000 3.200495 5.005232 4.928878 5.276859 6.654629 2.188442 2.707410 4.137038 3.474746 1.094747 2.757965 6.239355 5.852977 7.224944 6.769213 6.288012 8.924632 8.497165 8.120137 10.367289 11.131795 11.144203 12.492421 12.503027 13.132284 2.398293 4.314096 3.710230 4.337663 3.800956 1.770792 0.000000 2.558117 4.653897 5.168271 5.274391 7.100105 2.192509 2.768567 4.250138 2.756694 1.091903 3.469340 5.950313 6.348773 6.643607 6.800638 6.471482 8.655554 7.972210 8.106769 10.105491 10.709982 11.048735 12.093671 12.394356 12.880430 3.053515 4.735903 3.012710 3.791116 2.603063 1.768276 1.771913 0.000000 4.047059 4.296499 4.182490 5.149025 5.838115 2.190519 2.716273 3.247886 3.479215 2.795334 1.094680 5.121721 4.716407 6.352371 5.144320 5.992415 7.433031 7.387639 6.389460 8.769739 9.649534 9.372701 10.929799 10.685442 11.408432 2.446055 2.734323 3.788670 3.743621 4.338067 3.128366 2.604938 3.805769 0.000000 4.581640 4.666895 5.351877 6.283819 7.260054 2.165349 3.472293 4.085344 2.781254 2.676824 1.093308 5.394990 6.067737 6.399033 5.556405 7.304636 7.522977 7.376591 6.667556 8.800385 9.459897 9.579035 10.727262 10.831499 11.364129 3.662242 3.646829 2.590343 3.112424 3.791751 2.429612 3.021256 3.689896 1.769213 0.000000 4.176748 3.376379 4.072230 5.203368 5.937164 2.198740 2.874414 2.805194 2.737436 3.472823 1.093206 3.877540 4.659930 5.022052 3.846480 6.138459 5.929220 5.921486 4.973175 7.219904 8.007963 7.919044 9.277561 9.200054 9.821704 3.211009 2.114533 3.089307 2.509647 3.746424 3.701079 3.795830 4.342105 1.773875 1.761519 0.000000 0.971739 2.878528 2.572334 2.046726 4.221401 3.272432 1.953672 2.524911 3.834093 3.739562 4.470939 4.175532 3.840924 4.870645 5.118657 3.286566 6.919320 6.220393 6.417259 8.385005 9.208703 9.150083 10.577553 10.526852 11.183188 2.340185 3.544894 4.833030 4.149742 3.479810 4.789395 3.903535 3.434659 4.601655 5.365507 4.762833 0.000000 4.976089 3.744634 2.131263 3.238457 2.153202 5.103923 4.054272 2.861020 5.907901 6.268320 4.839179 3.815641 1.078238 5.086317 3.246323 3.159893 5.421853 5.755960 4.229608 6.602385 7.884440 6.702120 9.028694 8.016961 9.093902 3.880466 2.502415 6.802538 5.506136 6.363076 7.075039 6.116193 6.774495 4.529818 5.872210 4.362219 4.664065 0.000000 4.536673 2.521536 4.508334 4.724065 6.063839 5.167722 4.718400 3.923493 4.357917 6.408005 5.925216 2.142930 5.386563 1.083579 3.391284 5.652573 3.418942 2.155416 3.857498 4.671377 5.066442 5.823869 6.419019 7.032596 7.294419 5.708649 4.494540 5.194132 3.649259 4.063032 6.996487 7.129780 6.304138 6.648445 6.607474 5.431933 4.574719 5.745995 0.000000 5.077090 2.769754 3.052988 4.299453 4.181461 4.607285 4.092088 2.667273 4.822698 6.092379 4.239571 2.169020 2.984281 3.408236 1.080852 4.771251 3.407557 3.868375 2.136635 4.650412 5.805304 5.037780 7.008884 6.387244 7.264812 4.477646 2.048025 5.604112 4.047259 5.398948 6.675302 6.333138 6.640365 4.460664 5.103322 3.344865 5.090042 2.462201 4.299259 0.000000 4.723423 4.978304 3.138313 2.099492 2.155133 6.531244 4.979835 4.496017 7.251923 7.171706 7.182667 5.561894 3.144126 6.244015 5.950346 1.078720 7.506042 7.175719 6.923082 8.724845 9.836064 8.991205 11.016214 10.269833 11.219665 4.801863 5.180564 8.314175 7.206234 7.073818 8.248028 6.973323 7.067011 6.938375 8.250714 7.160402 3.795484 4.172708 6.281783 5.807678 0.000000 6.906210 4.474655 6.201921 6.594486 7.325890 7.212030 6.855721 5.762507 6.350541 8.587092 7.620722 3.387103 6.681262 2.133626 3.871430 7.228286 2.160398 1.083697 3.388794 2.733844 2.782334 4.003054 4.049512 4.968560 4.994511 7.776286 6.010990 7.025168 5.417754 6.261010 9.072387 9.300152 8.619630 8.345759 8.231894 6.866225 6.892331 6.783226 2.467886 4.951955 7.850033 0.000000 7.239427 4.589659 5.211619 6.270936 5.843958 6.785496 6.405742 4.959912 6.644294 8.317205 6.362444 3.379696 4.928596 3.857539 2.133701 6.540062 2.155510 3.389276 1.083782 2.729578 3.997734 2.781184 4.963405 4.047616 4.990542 6.887996 4.452297 7.300029 5.661519 7.167541 8.790110 8.667059 8.832124 6.697980 7.046118 5.334219 7.213359 4.342085 4.940947 2.428986 7.455950 4.296789 0.000000 8.786172 6.205865 7.957468 8.587305 9.046978 8.578485 8.497874 7.371710 7.629505 10.007259 8.670579 4.977703 8.267695 4.035687 4.963406 9.181554 2.723376 2.774203 3.989424 2.157619 1.083985 3.396130 2.144798 3.867401 3.396265 9.395074 7.331863 8.075225 6.590819 7.751169 10.311802 10.753683 10.193647 9.443708 9.103302 7.770102 8.894656 8.105809 4.554594 5.934311 9.894140 2.330322 4.477964 0.000000 8.966878 6.291516 6.786735 7.582910 6.914946 8.894409 8.343931 6.835326 8.656101 10.422364 8.623992 4.979800 6.360437 4.956824 4.044017 7.602775 2.725657 3.996127 2.778667 2.157955 3.396366 1.084038 3.867533 2.144588 3.396196 8.842468 6.521750 9.362478 7.652101 9.015416 10.959703 10.785418 10.824631 8.947774 9.340734 7.622951 8.781425 5.915134 5.946715 4.525453 8.323378 4.484074 2.333887 4.298827 0.000000 11.204856 8.569729 10.133142 10.776990 10.952159 10.959594 10.870501 9.663465 10.039753 12.410459 10.924128 7.275698 10.255885 6.401448 7.027288 11.216854 4.659295 5.055302 5.813564 3.411829 2.147285 3.868092 1.084439 3.394883 2.154159 11.719199 9.534155 10.432153 8.985220 10.199999 12.684080 13.132951 12.636507 11.653295 11.320832 9.960680 11.266321 9.994661 6.939866 7.904868 11.886164 4.549600 5.946914 2.461432 4.951965 0.000000 11.347717 8.631739 9.244161 10.000215 9.274887 11.203149 10.748449 9.259373 10.834823 12.742213 10.878588 7.276807 8.793307 7.020774 6.408101 9.972995 4.660354 5.818858 5.056356 3.411815 3.867990 2.147360 3.394816 1.084439 2.154071 11.278727 8.922021 11.449975 9.784258 11.187604 13.208965 13.153776 13.147285 11.246855 11.502122 9.836944 11.179863 8.316874 7.926922 6.905464 10.623729 5.952577 4.549449 4.951831 2.461148 4.295064 0.000000 12.321159 9.580638 10.683974 11.389501 11.065485 12.103449 11.843228 10.462319 11.435712 13.623912 11.886959 8.204511 10.490217 7.599440 7.605773 11.569190 5.387860 6.232816 6.230059 3.903553 3.402304 3.402306 2.156280 2.156193 1.084120 12.540841 10.206519 11.922992 10.354784 11.704431 13.979649 14.201129 13.952178 12.444093 12.379478 10.851039 12.261752 10.097893 8.337282 8.305810 12.216651 5.991338 5.987325 4.290945 4.290695 2.486183 2.485894 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4071834 0.1016412 0.0891262 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= 1.31D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.91D-07 NBFU= 1177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1291 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03853875036 -1091.10469497183 -0.066156221478 -1091.10475826992 -0.000063298086 -1091.10496783057 -0.000209560650 -1091.10498776348 -0.000019932905 -1091.10499263075 -0.000004867271 -1091.10499282089 -0.000000190144 -1091.10499285510 -0.000000034213 -1091.10499285615 -0.000000001050 -1091.10499285630 -0.000000000146 -1091.10499285634 -0.000000000042 -1091.10499285651 -0.000000000170 -1091.10499286 12 1.085939142719e+03 -6.785583979069e+03 2.484992903911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6602446768 LenY= 6600671212 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. PT69433.300S Wed Jul 21 16:15:03 2021 GINC-DUBNIO PAULAPLA 21-Jul-2021 0 Single Point bitertanol_RS CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1049929 RMSD=1.770e-09 Dipole=-0.4414801,0.2976309,-1.9155913 Quadrupole=2.903557,-7.0656531,4.1620961,-1.6361567,-8.8849829,1.7445889 PG=C01 [X(C20H23N3O2)] 0 4.0050593958 0.4200067908 1.379817742 0 1.3402253189 0.3953048117 0.6401838039 0 2.3001234274 -1.6786824186 0.0805634436 0 2.7983835736 -2.1576080304 1.2576531991 0 2.0517450654 -3.8533100106 -0.033999623 0 3.8409510964 1.8044945234 -0.6154269358 0 3.6594518621 0.3880021273 -0.0078231604 0 2.2678711961 -0.2419386301 -0.2134077414 0 2.9674077651 2.8667221888 0.0737797067 0 5.325565478 2.1857375293 -0.4473007632 0 3.5142340766 1.7672165932 -2.1193264681 0 -0.0165121585 0.3182853534 0.3913723291 0 1.8593995105 -2.7051945412 -0.6682728087 0 -0.8298558675 0.8132212338 1.4132940649 0 -0.5923940458 -0.1767309572 -0.7780244271 0 2.6281193325 -3.4611628777 1.1369553357 0 -2.8175947647 0.326724745 0.0956794445 0 -2.2095060778 0.8189983129 1.2631332131 0 -1.98046885 -0.1668879521 -0.9127962034 0 -4.2934373617 0.3316360179 -0.0625580949 0 -5.0694137879 1.386513331 0.4454021663 0 -4.9526771753 -0.7167873184 -0.725168677 0 -6.4548725772 1.3926112254 0.2959959646 0 -6.3379337811 -0.7091097154 -0.8765669695 0 -7.0963953651 0.3453844685 -0.3665934095 0 4.3509211433 -0.27514884 -0.5438878909 0 1.9896494223 -0.1634027351 -1.2621940518 0 3.2210616585 3.8550500256 -0.3211248547 0 1.9048988903 2.6939124173 -0.104679786 0 3.1355058723 2.8817765397 1.1530052313 0 5.5145059628 3.1548828374 -0.9172603238 0 5.9779072601 1.4458065791 -0.9220886708 0 5.6035889898 2.2611324116 0.6059185693 0 4.0678970627 0.9721624827 -2.6289050222 0 3.794862324 2.7194227501 -2.5774455071 0 2.4475077497 1.6176622071 -2.3059494232 0 3.8570558578 -0.472270603 1.7350821604 0 1.4220525799 -2.5704133531 -1.6445713788 0 -0.366805956 1.1845645242 2.3198439839 0 0.0071019784 -0.5560301615 -1.5934858607 0 2.9283135256 -4.148085127 1.9126219351 0 -2.822490603 1.192790007 2.0748782226 0 -2.4096053646 -0.5368928435 -1.8366587322 0 -4.5843241957 2.2172802373 0.9449399661 0 -4.3803687164 -1.5535958136 -1.1090346754 0 -7.0325712274 2.2212297976 0.6905394088 0 -6.825787451 -1.5327758595 -1.3860579094 0 -8.1741493377 0.3507046016 -0.483786905