Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization oxpoconazole CONF296 water EM64L-G16RevC.01 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2927472/Gau-24359.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927472/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF296/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF296 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 49 35 16 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 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 -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 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7345 1.4079 1.4075 1.2155 1.4937 1.4858 1.3323 1.4311 1.3736 1.3569 1.3028 1.3702 1.5351 1.5186 1.5301 1.5256 1.5222 1.0891 1.0969 1.5234 1.0894 1.0946 1.0896 1.09 1.0867 1.0882 1.0901 1.0906 1.0882 1.0904 1.0914 1.532 1.0934 1.0916 1.5025 1.0928 1.0922 1.3936 1.3921 1.3603 1.0766 1.0789 1.3864 1.0836 1.3878 1.0832 1.0781 1.3864 1.0816 1.3849 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.1389 110.4636 120.1361 129.0722 127.2028 124.8326 107.1004 105.4969 101.9958 110.8809 107.4029 110.5829 112.4276 112.9639 98.5271 112.0086 115.0624 109.8024 109.5508 111.1299 104.246 109.1848 111.7254 112.3394 111.1854 108.1616 113.6966 108.3851 109.547 109.7928 108.9885 106.158 109.8508 110.9755 111.885 107.7705 107.5204 108.6902 112.0423 111.8172 109.4317 108.3267 107.0497 107.9808 113.0813 111.9957 108.3328 109.0148 106.69 107.4347 112.3135 110.7069 110.1085 108.6904 108.2344 106.5885 125.8377 118.0123 116.1498 112.8066 109.4815 108.4626 109.8355 109.4517 106.6034 120.4644 121.4395 118.0627 105.1385 122.7633 132.0416 111.6726 122.1835 126.134 121.4235 119.8031 118.7729 121.4511 119.747 118.8019 110.572 121.945 127.4804 119.0719 120.2887 120.6392 119.0465 120.2433 120.7103 119.4978 119.5578 120.9442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 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 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 33.6744 -84.0832 152.0559 -44.3396 -164.5748 75.8279 -10.5963 107.3747 -125.3351 175.4013 -66.6278 60.6624 -13.8572 101.6163 -130.1953 159.4588 -85.0678 43.1206 3.6553 -176.1565 -169.1009 11.0873 -99.898 79.9292 68.0617 -112.1111 170.7609 -6.8029 1.0809 -176.483 -171.484 9.5906 -1.4949 179.5797 1.2332 -179.8928 -0.5132 178.9361 -56.6999 -179.0821 65.5015 -169.0879 68.5299 -46.8865 63.918 -58.4641 -173.8806 52.2694 -66.8034 171.6061 163.6769 44.6041 -76.9864 -70.3112 170.6159 49.0255 33.8578 151.9496 -86.6721 -83.319 34.7728 156.1511 154.3746 -87.5336 33.8446 71.0781 -50.7577 -170.3499 179.4705 57.6348 -61.9574 -59.1659 178.9983 59.4061 -83.4642 40.1849 158.4963 166.6731 -69.6778 48.6335 45.1624 168.8114 -72.8772 -178.4804 -56.7819 60.8261 -56.8781 64.8204 -177.5716 59.01 -179.2915 -61.6835 64.4427 -58.1869 -174.1412 -58.3992 178.9712 63.0169 -173.7891 63.5812 -52.3731 78.6096 -99.2486 -158.959 23.1827 -42.244 139.8977 -177.9646 2.2852 -0.0353 -179.7855 177.8621 -2.1285 -0.0459 179.9635 -0.3695 -179.7806 176.8718 -2.5393 0.1066 -179.7061 179.8593 0.0466 0.0537 -179.9608 -179.9556 0.0299 -179.9313 -0.0985 -0.1193 179.7136 179.8527 0.0199 -0.1327 -179.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 727 A 702 A 1109 727 2396.0324313837 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 702 RedAO= T EigKep= 1.35D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.97D-07 NBFU= 701 Berny optimization. local minimum Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00297 0.00335 0.00382 0.00414 0.00438 0.00493 0.00659 0.00698 0.01241 0.01498 0.01593 0.01613 0.02185 0.02218 0.02221 0.02239 0.02248 0.02269 0.02269 0.02277 0.02286 0.02350 0.02456 0.02513 0.03437 0.03570 0.03679 0.04186 0.04374 0.04700 0.04816 0.04908 0.04964 0.05144 0.05272 0.05461 0.05492 0.05550 0.05655 0.05772 0.05813 0.05944 0.05962 0.06170 0.07918 0.08194 0.08278 0.08571 0.09207 0.09370 0.10455 0.11158 0.12148 0.12243 0.12865 0.13496 0.14271 0.15270 0.15769 0.15828 0.15989 0.15993 0.15999 0.16000 0.16000 0.16001 0.16001 0.16005 0.16030 0.16034 0.16046 0.16106 0.16371 0.17489 0.18973 0.21029 0.21847 0.22004 0.22035 0.22478 0.22713 0.23331 0.23774 0.24710 0.25008 0.25063 0.25863 0.26417 0.26509 0.29061 0.29475 0.29730 0.29923 0.30222 0.30515 0.30715 0.31227 0.32320 0.32490 0.34022 0.34280 0.34461 0.34506 0.34560 0.34644 0.34690 0.34755 0.34773 0.34813 0.34846 0.34910 0.34949 0.34984 0.35134 0.35212 0.35571 0.35593 0.35653 0.35811 0.35823 0.36144 0.36252 0.36494 0.39486 0.40761 0.41571 0.43095 0.43187 0.45153 0.46915 0.47193 0.47548 0.48017 0.49403 0.51067 0.53732 0.58613 0.63499 0.77074 0.96403 -1.86362532e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.89887 1.88803 1.89700 1.96129 1.94332 1.87986 1.90948 1.87668 1.89048 1.95783 1.92294 1.91658 1.89776 1.89691 1.86947 2.19444 2.05574 2.03273 1.96725 1.90704 1.89460 1.91196 1.90854 1.87197 2.10098 2.11833 2.06297 1.83752 2.12886 2.31650 1.94596 2.12605 2.21109 2.11915 2.08683 2.07721 2.11888 2.08735 2.07694 1.92882 2.12662 2.22772 2.07221 2.10667 2.10430 2.07246 2.10621 2.10452 2.08114 2.08135 2.12070 0.50119 -1.53287 2.56445 -0.74009 -2.83284 1.35053 -0.07946 1.96781 -2.07471 3.05002 -1.18590 1.05477 -0.32613 1.68423 -2.36715 2.82914 -1.44367 0.78813 0.01972 3.13521 -3.13668 -0.02120 -1.68170 1.48384 1.32162 -1.79602 3.03613 -0.08200 0.01362 -3.10451 -3.04366 0.11071 -0.01640 3.13797 0.01182 3.13988 -0.00281 3.13206 -1.13984 3.00110 0.98625 -3.09583 1.04510 -0.96974 0.96847 -1.17379 3.09456 0.91902 -1.15503 3.01002 2.86584 0.79178 -1.32635 -1.22394 2.98519 0.86706 0.62292 2.66920 -1.46654 -1.39109 0.65519 2.80263 2.73490 -1.50200 0.64544 1.16218 -0.95262 -3.03978 3.04128 0.92648 -1.16069 -1.10337 3.06502 0.97785 -1.41783 0.73127 2.80155 2.94078 -1.19330 0.87697 0.80123 2.95034 -1.26257 3.05795 -1.10844 0.94666 -1.09886 1.01794 3.07304 0.94587 3.06266 -1.16542 1.09060 -1.03945 -3.07563 -1.04060 3.11254 1.07635 -3.07000 1.08314 -0.95305 1.31430 -1.78065 -2.84161 0.34662 -0.79470 2.39353 -3.09567 0.04420 0.00074 3.14061 3.09490 -0.04190 -0.00104 -3.13784 -0.00686 -3.14124 3.10764 -0.02674 0.00146 -3.13857 -3.13841 0.00474 -0.00088 -3.14025 3.13595 -0.00343 3.13966 -0.00347 -0.00349 3.13656 -3.13995 0.00318 -0.00057 -3.14062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001267 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.295610e-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 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7713 1.4303 1.4281 1.2295 1.5129 1.5078 1.3359 1.4485 1.3841 1.366 1.3166 1.3848 1.5365 1.5218 1.5344 1.5329 1.528 1.0887 1.0952 1.5305 1.0901 1.0942 1.0909 1.0911 1.0884 1.0892 1.0917 1.093 1.0894 1.0912 1.0937 1.5423 1.0941 1.0939 1.511 1.0942 1.0942 1.4004 1.3986 1.3671 1.0765 1.0785 1.3932 1.085 1.395 1.0846 1.0785 1.3914 1.0828 1.3896 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.7989 110.2224 119.892 129.8811 127.7745 124.5949 107.2579 105.4436 102.4048 110.5315 106.8975 109.473 112.2952 114.5263 98.5088 110.3374 115.3615 110.073 109.9707 111.7949 104.5467 108.3529 110.9515 112.2688 111.0515 109.5577 113.9952 108.3045 107.9802 109.961 109.4263 106.9175 108.8017 109.7655 111.2574 108.7025 108.764 109.5013 111.2644 110.7861 109.0545 108.797 108.1762 108.6904 112.3744 111.3439 107.7073 109.4059 107.5255 108.3166 112.1746 110.1766 109.8124 108.7342 108.6845 107.1131 125.7313 117.7858 116.4667 112.715 109.2651 108.5524 109.5471 109.3519 107.2562 120.3771 121.371 118.1998 105.2815 121.9742 132.7266 111.4953 121.8142 126.6858 121.4181 119.5663 119.0155 121.4028 119.5964 119.0002 110.5137 121.8456 127.6394 118.7287 120.7039 120.5674 118.7424 120.6772 120.5803 119.2398 119.2522 121.5079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 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 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 28.7224 -87.8198 146.9379 -42.4058 -162.311 77.3783 -4.5616 112.7394 -118.8821 174.7476 -67.9514 60.427 -18.6784 96.5079 -135.6204 162.1021 -82.7117 45.1601 1.1243 179.6192 -179.7204 -1.2256 -96.3614 85.0197 75.7191 -102.8998 173.9606 -4.6937 0.7816 -177.8728 -174.4002 6.3417 -0.9485 179.7934 0.6897 179.9035 -0.1722 179.449 -65.302 171.9572 56.5151 -177.3714 59.8879 -55.5542 55.4977 -67.2431 177.3148 52.6481 -66.1861 172.4536 164.1916 45.3574 -76.0029 -70.1382 171.0277 49.6674 35.6867 152.9302 -84.0302 -79.7055 37.538 160.5776 156.6955 -86.061 36.9786 66.5815 -54.5867 -174.1733 174.2461 53.0779 -66.5087 -63.2241 175.6078 56.0212 -81.2327 41.9031 160.5203 168.4957 -68.3684 50.2488 45.9075 169.0433 -72.3394 175.2101 -63.5063 54.2432 -62.9586 58.325 176.0744 54.1946 175.4782 -66.7724 62.4822 -59.5599 -176.2246 -59.6265 178.3313 61.6667 -175.9028 62.0551 -54.6096 75.2937 -102.0339 -162.8233 19.8491 -45.5437 137.1287 -177.3689 2.5327 0.0421 179.9437 177.3245 -2.4009 -0.0595 -179.7848 -0.387 -179.9807 178.0591 -1.5346 0.0843 -179.8266 -179.8178 0.2713 -0.0503 -179.9234 179.6767 -0.1964 179.8886 -0.1995 -0.2004 179.7115 -179.9053 0.1828 -0.0321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0614714332 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.997736 0.000000 6.551646 4.133598 0.000000 8.273161 2.255515 2.269135 0.000000 8.613660 4.576870 2.271490 2.346044 0.000000 9.757549 6.604579 4.138190 4.437720 2.200975 0.000000 7.769354 1.407889 2.811582 1.493671 3.740415 5.869244 0.000000 9.629265 2.319933 3.662992 1.485828 2.912051 4.602626 2.447560 0.000000 9.688448 1.407474 4.464211 2.285403 4.294874 6.042243 2.265177 1.530092 0.000000 6.725108 2.424735 3.052730 2.489941 4.386903 6.329473 1.535101 3.422689 3.014031 0.000000 7.596199 2.359480 3.031262 2.503577 4.335110 6.533617 1.518582 3.590211 3.540654 2.545909 0.000000 10.748929 3.032072 4.479211 2.496793 3.397327 4.920651 3.378023 1.525576 2.500031 4.670507 4.047950 0.000000 10.036221 3.624845 4.238292 2.537884 2.974085 3.994068 3.658943 1.522181 2.493397 4.197346 4.939854 2.513692 0.000000 6.735754 2.946086 4.407713 3.856683 5.887109 7.852811 2.560672 4.617288 3.789082 1.523410 3.113286 5.751594 5.469249 0.000000 7.666421 3.523570 1.215523 1.332328 1.431135 3.565186 2.450387 2.545246 3.578549 3.062898 3.038318 3.348611 3.116464 4.531427 0.000000 6.023074 4.378594 5.197902 5.022070 6.788141 8.562378 3.921387 5.789154 4.992384 2.537744 4.503101 7.067286 6.371265 1.532030 5.491111 0.000000 4.521159 5.295942 4.947235 5.431038 6.829105 8.504524 4.478630 6.463767 5.963215 3.077601 4.810643 7.739994 7.002850 2.527664 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4.226608 4.406620 2.769789 1.088415 4.629512 5.478309 3.280548 2.975230 4.561071 4.670981 5.044776 5.419858 4.723957 5.277079 6.305048 5.365357 5.863509 5.887183 5.228968 4.883351 2.637758 3.782654 1.771597 1.779931 0.000000 10.686460 3.916492 4.293771 2.810811 3.015433 4.416719 3.914858 2.178873 3.470409 5.226178 4.312179 1.089244 2.823500 6.467095 3.219794 7.744789 8.197804 2.643906 4.081597 8.862823 8.249921 3.648536 9.517902 8.944471 9.540943 3.689088 4.313910 5.493609 5.303504 5.155738 3.656819 4.853395 0.000000 10.657071 2.706396 4.516334 2.709816 4.079713 5.885949 3.102584 2.174731 2.709107 4.587793 3.299884 1.091687 3.482902 5.516930 3.615775 6.938386 7.622387 4.089158 5.256414 8.229620 7.958636 5.263067 9.073085 8.826258 9.333307 2.764584 3.774844 5.112135 4.823430 3.874874 2.588892 4.134486 1.773285 0.000000 11.581520 3.571389 5.469604 3.434877 4.342161 5.617933 4.185503 2.153716 2.792195 5.444661 4.833384 1.092986 2.734785 6.502606 4.334436 7.762611 8.503166 4.251223 5.207354 9.317816 8.640516 5.076724 10.168437 9.545926 10.256825 2.497724 3.668746 6.012161 5.326137 5.418072 4.284449 5.644932 1.767433 1.775142 0.000000 10.107661 4.506472 4.450237 3.025403 2.565263 3.061453 4.406469 2.188363 3.467977 5.105426 5.457043 2.711954 1.089449 6.540677 3.260063 7.429411 7.775117 2.835844 2.732175 8.722798 7.440156 3.093933 9.303992 8.101071 9.002315 3.896346 3.674472 5.278561 4.700382 6.334837 5.270248 5.866715 2.570735 3.755380 2.923990 0.000000 9.059925 3.908415 4.204578 2.727240 3.044091 3.805549 3.780317 2.176983 2.833864 3.992404 5.146337 3.481554 1.091238 5.371111 3.170250 6.020130 6.407454 3.956301 2.973271 7.508339 6.004100 4.312368 8.163061 6.790374 7.824393 3.516460 2.520366 4.233996 3.311592 5.899484 5.312774 5.542548 3.764228 4.322822 3.778329 1.779806 0.000000 10.722237 3.996397 5.403571 3.449683 4.022761 4.730977 4.404099 2.132451 2.632560 5.015014 5.656617 2.848762 1.093662 6.235949 4.223305 7.081474 7.729894 4.468945 4.227202 8.818470 7.518256 4.853445 9.610639 8.421314 9.412750 2.739661 2.664978 5.508499 4.406904 6.306266 5.569260 6.301723 3.307400 3.795088 2.618420 1.760847 1.771164 0.000000 6.619991 3.489505 4.357762 4.239164 6.156775 8.175995 2.855415 5.273923 4.657541 2.166672 2.781851 6.131206 6.372364 1.094101 4.724353 2.158646 2.773494 7.196348 6.906122 2.976548 3.907437 8.326232 4.180867 4.895270 4.985785 5.435281 4.664866 2.489506 3.064878 2.354338 3.845252 2.792703 6.722959 5.697231 6.920505 7.120956 6.130801 6.976008 0.000000 7.840962 2.698803 5.090049 4.162204 6.366222 8.301040 2.778896 4.731447 3.678192 2.161883 3.325663 5.680734 5.744946 1.093877 5.044486 2.157838 3.468326 7.415289 7.049020 4.185304 4.413793 8.493977 5.497707 5.676722 6.110937 4.283977 3.526998 3.062838 2.533239 2.866207 4.232051 3.824686 6.488418 5.333620 6.245216 6.668628 5.525078 6.105246 1.760104 0.000000 6.536633 4.484429 5.569648 5.114671 6.799210 8.318801 4.193797 5.756408 4.900098 2.783417 5.097954 7.083455 6.236604 2.165533 5.660215 1.094167 2.141640 8.088856 7.026664 3.403913 2.638118 8.897305 4.568491 4.025930 4.793391 5.669386 4.222004 3.169866 2.524215 4.971854 6.098799 5.236541 7.771907 7.057576 7.639752 7.147726 5.590249 6.640542 3.060030 2.493375 0.000000 6.534050 5.028957 6.175314 5.950469 7.786597 9.525462 4.718291 6.751045 5.839880 3.480007 5.138951 7.882580 7.515835 2.156393 6.477365 1.094235 2.139210 9.003114 8.211689 2.728336 3.326774 9.959509 4.083766 4.511131 4.790744 6.539201 5.404900 3.813130 3.725918 4.705202 6.192665 5.190517 8.584224 7.621870 8.507793 8.406384 7.010107 7.955996 2.481021 2.434430 1.762067 0.000000 9.819891 5.283128 3.538729 3.405634 2.157054 3.320919 4.659301 3.648611 5.100786 5.744005 4.752881 3.200213 4.012710 7.094331 2.852149 8.254882 8.305587 1.076533 3.237886 8.768429 8.193181 2.241680 9.108043 8.549847 8.991606 5.632438 5.759168 5.575465 5.988313 5.788747 4.168819 4.797574 2.245617 3.585421 4.003034 3.397489 4.592532 4.846696 7.172541 7.437838 8.421940 9.176148 0.000000 7.394915 5.592082 3.216132 3.536311 2.140711 2.143185 4.718849 4.039778 5.068208 4.641685 5.684291 5.081117 3.424951 6.116553 2.773192 6.546647 6.265081 3.241946 1.078525 7.099261 5.509681 3.204025 7.269559 5.709222 6.615034 5.975006 4.868719 4.168365 4.317357 6.642394 5.925518 5.533819 4.833205 5.790651 5.749471 3.210776 2.828118 4.390452 6.615103 6.725704 6.354513 7.638283 4.216040 0.000000 4.876292 6.109843 5.751280 6.420364 7.845577 9.619345 5.282893 7.628845 7.136757 4.202511 5.129979 8.608009 8.511349 3.218835 6.502909 2.724173 2.153546 8.983953 8.339480 1.084991 3.388033 9.971927 2.141135 3.872508 3.376894 7.988844 6.933464 3.936460 4.888705 4.800746 6.180074 4.672757 9.069216 8.248525 9.457475 9.189073 8.040807 9.205301 2.685855 4.007058 3.748343 2.582306 9.087861 7.846523 0.000000 4.876150 5.653256 4.973551 5.249871 6.119606 7.200068 4.885257 6.109187 5.806441 3.414854 5.835776 7.554982 6.213197 3.650452 5.259508 2.743269 2.151926 7.500224 5.960414 3.388185 1.084627 8.043083 3.872444 2.142350 3.376280 6.771804 5.083526 3.058485 3.061459 6.098225 6.792867 5.629973 7.968001 7.757686 8.227920 6.883879 5.323190 6.839930 4.319416 4.423745 2.407217 3.626484 8.069960 5.073987 4.289679 0.000000 10.734768 7.429227 5.285627 5.360827 3.241490 2.157899 6.828546 5.324195 6.850389 7.597214 7.252867 5.148296 4.841608 9.090172 4.626888 9.995821 9.877125 2.198381 3.175681 10.474845 9.400763 1.078456 10.624197 9.555187 10.170924 7.349048 7.232048 7.297227 7.548415 8.320101 6.823180 7.214495 4.188370 5.896909 5.592724 3.820013 5.215942 5.541157 9.341749 9.504833 9.966084 11.022940 2.756968 4.193903 11.005696 9.107719 0.000000 2.873541 7.907691 6.189666 7.571592 8.352631 9.817681 6.788333 8.956490 8.809654 5.728190 6.565667 9.945297 9.662997 5.247609 7.216491 4.683037 3.417846 9.456152 8.646030 2.157312 3.870686 10.269468 1.082841 3.406171 2.154323 9.781767 8.592698 5.027999 6.368463 6.528364 7.523424 5.778347 10.178270 9.692997 10.900473 10.145090 9.096215 10.513064 4.750187 6.215029 5.520933 4.802676 9.661899 8.111288 2.472399 4.955270 11.252891 0.000000 2.872227 7.559465 5.471585 6.605273 6.752349 7.455798 6.482507 7.699880 7.768624 5.176556 7.131199 9.046527 7.710621 5.523575 6.116133 4.694774 3.417222 8.055216 6.375296 3.870308 2.158661 8.403326 3.406484 1.082768 2.152731 8.813523 7.180275 4.372763 5.098920 7.535485 8.034636 6.577249 9.207520 9.277282 9.849731 8.110495 6.807292 8.513787 5.833627 6.492348 4.713334 5.437918 8.707834 5.466352 4.955263 2.473367 9.399144 4.298578 0.000000 C19H24ClN3O2 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970231 0.1152377 0.0922049 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= 720 720 720 720 720 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2379.4893059379 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0610057487 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 727 A 702 A 702 1109 727 96 96 2383.7442155957 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0613948671 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 727 A 702 A 702 1109 727 96 96 2385.1826369716 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0613119903 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 727 A 702 A 702 1109 727 96 96 2383.9165354386 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0613326642 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 727 A 702 A 702 1109 727 96 96 2385.3525790326 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0613883454 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 727 A 702 A 702 1109 727 96 96 2388.2723272166 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614509335 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 727 A 702 A 702 1109 727 96 96 2389.2174526467 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614552429 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 727 A 702 A 702 1109 727 96 96 2388.9233301344 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614371465 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 727 A 702 A 702 1109 727 96 96 2387.8168781827 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614198325 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 727 A 702 A 702 1109 727 96 96 2387.9019134452 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614207657 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 727 A 702 A 702 1109 727 96 96 2388.6264613422 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614360645 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 727 A 702 A 702 1109 727 96 96 2388.9140832145 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614461459 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 727 A 702 A 702 1109 727 96 96 2388.6485143827 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614457621 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 727 A 702 A 702 1109 727 96 96 2388.4761484719 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614454815 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 727 A 702 A 702 1109 727 96 96 2388.3668450501 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614432043 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 727 A 702 A 702 1109 727 96 96 2388.3381620065 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614421430 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= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.30D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04347400428 -1513.31639715693 -0.272923152650 -1513.69579425130 -0.379397094375 -1513.39221804721 0.303576204096 -1513.74112859909 -0.348910551881 -1513.76764489984 -0.026516300756 -1513.76796923286 -0.000324333017 -1513.76797654301 -0.000007310151 -1513.76797852435 -0.000001981338 -1513.76797864081 -0.000000116460 -1513.76797865113 -0.000000010324 -1513.76797865240 -0.000000001269 -1513.76797865267 -0.000000000268 -1513.76797865273 -0.000000000060 -1513.76797865255 0.000000000176 -1513.76797865269 -0.000000000135 -1513.76797865 16 1.508743095425e+03 -8.336983595876e+03 2.918489987063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. -1.39739039e+00 -3.52143847e+00 -5.09912374e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 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 1 -0.013606878 -0.006977040 0.002920492 0.005718658 0.012347385 0.008422671 -0.020052222 0.001655463 0.006712508 -0.003349715 -0.004123562 0.000698051 -0.000043101 0.001231810 0.000747719 -0.000204064 -0.012166487 -0.009996447 -0.011405751 0.001262505 0.004631734 0.007141505 -0.000766765 -0.004538903 0.009199431 0.001526229 -0.011129471 -0.003046966 -0.001175814 -0.003430385 -0.001040862 -0.000466151 0.006072348 0.004033713 -0.003159788 0.003977270 0.000618024 -0.002468026 -0.005654872 0.002211477 0.002435200 0.002555332 0.011362554 0.002553482 -0.002957135 0.000201908 0.003343209 -0.002683922 0.001114723 0.001945160 -0.001328348 0.005355625 -0.001917879 0.009226047 -0.009625610 0.009626618 -0.010018836 0.001322947 0.003385522 0.003228284 0.002247763 -0.001478521 -0.004125303 0.007357138 -0.009675991 0.005974046 -0.002154624 0.001869118 0.004374269 -0.001103114 -0.003542321 -0.003669800 0.007170667 0.003468281 -0.001419942 0.000043236 -0.000224709 0.001342201 -0.001225709 -0.000279658 0.001017612 0.000463443 -0.000978464 0.000728780 0.001129470 -0.000499142 0.000532772 0.000799756 0.001630429 -0.001458830 0.001834070 -0.000993245 -0.001123752 -0.001324301 -0.001325525 -0.001365141 -0.001366796 -0.000607092 -0.000221447 -0.001299510 0.001552466 0.000887775 0.001059242 0.001023174 -0.001594187 -0.000753025 -0.001351275 0.001277440 -0.001660517 0.000416750 0.000636442 0.001754308 0.001299060 0.000200203 -0.000584822 -0.000436579 0.000644744 0.001891750 -0.000129102 -0.000043978 0.000303419 -0.000940063 -0.001202350 -0.000495617 0.001425414 0.000644660 -0.000143365 0.001279314 -0.000390901 -0.000041676 0.000956263 0.000599217 0.000844918 0.000742960 0.000434020 0.000901558 -0.000067187 -0.000728295 0.000391210 -0.000355398 0.000150402 -0.001024219 -0.000071473 0.000764151 -0.000920044 -0.000798553 -0.000318946 0.020052222 0.004374750 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77211559724 -1513.77211658976 -0.000000992520 -1513.77211659334 -0.000000003583 -1513.77211659876 -0.000000005414 -1513.77211659891 -0.000000000155 -1513.77211659916 -0.000000000241 -1513.77211659911 0.000000000041 -1513.77211660 7 1.508081828988e+03 -8.321135744880e+03 2.910993343078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT246858.200S Thu Dec 2 14:50:37 2021 -1.73116609e+00 -3.47337234e+00 -7.32156966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7721166 6.206E-9 4.78E-6 2.3134897,-10.2380582,7.9245685,-5.4597507,-0.3385529,-6.7209732 C01 [X(C19H24Cl1N3O2)] 3.1728862 2.3362331 -0.2685386 0.000000980 0.000003938 -0.000008529 -0.000002796 -0.000000492 0.000004311 -0.000004789 -0.000005581 -0.000001204 0.000002791 0.000001669 -0.000005348 -0.000011183 -0.000000092 -0.000004472 -0.000017554 -0.000011769 0.000002347 0.000000888 -0.000004954 0.000007221 0.000000613 -0.000007552 0.000005962 0.000001349 0.000005810 0.000006545 -0.000003320 0.000005069 -0.000000272 0.000000654 -0.000000813 0.000007387 0.000001260 -0.000005317 0.000002771 0.000003701 0.000000127 -0.000003204 0.000001815 -0.000002558 0.000003062 -0.000009995 -0.000006098 0.000000283 0.000003335 0.000003100 0.000002664 0.000003697 0.000004037 0.000002637 -0.000001529 0.000001316 0.000001769 0.000012268 0.000009838 -0.000021596 -0.000000792 0.000002867 0.000000354 0.000001412 0.000000595 -0.000003890 0.000008002 -0.000001062 -0.000013644 0.000002164 0.000001790 -0.000002535 0.000007343 0.000006193 -0.000005828 -0.000008302 -0.000001319 -0.000001952 0.000000501 -0.000000964 0.000008354 0.000001701 0.000000553 0.000003585 0.000002093 0.000001252 -0.000000125 0.000004711 0.000001666 0.000002476 -0.000003153 -0.000002651 0.000004018 -0.000001594 -0.000005806 0.000000598 -0.000002109 -0.000003466 -0.000001957 -0.000001262 -0.000001414 -0.000000144 -0.000002554 -0.000003185 0.000004225 -0.000000356 -0.000001221 0.000002919 -0.000000220 0.000001374 0.000000359 0.000000383 0.000002480 0.000000835 0.000002699 0.000001872 0.000002045 -0.000001482 -0.000002738 0.000004938 0.000003013 -0.000000708 0.000006485 0.000003320 0.000003406 0.000003139 0.000001943 0.000001216 0.000006590 -0.000003855 -0.000003955 -0.000004207 0.000001958 0.000004379 -0.000004775 -0.000000044 -0.000000685 0.000001909 0.000003488 0.000004807 -0.000001179 -0.000001951 -0.000000373 -0.000006855 -0.000001425 0.000000251 -0.000002102 0.000002184 0.000005167 -0.000005969 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization oxpoconazole CONF296 water EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF296 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 49 35 16 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF296/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 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7713 1.4303 1.4281 1.2295 1.5129 1.5078 1.3359 1.4485 1.3841 1.366 1.3166 1.3848 1.5365 1.5218 1.5344 1.5329 1.528 1.0887 1.0952 1.5305 1.0901 1.0942 1.0909 1.0911 1.0884 1.0892 1.0917 1.093 1.0894 1.0912 1.0937 1.5423 1.0941 1.0939 1.511 1.0942 1.0942 1.4004 1.3986 1.3671 1.0765 1.0785 1.3932 1.085 1.395 1.0846 1.0785 1.3914 1.0828 1.3896 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.7989 110.2224 119.892 129.8811 127.7745 124.5949 107.2579 105.4436 102.4048 110.5315 106.8975 109.473 112.2952 114.5263 98.5088 110.3374 115.3615 110.073 109.9707 111.7949 104.5467 108.3529 110.9515 112.2688 111.0515 109.5577 113.9952 108.3045 107.9802 109.961 109.4263 106.9175 108.8017 109.7655 111.2574 108.7025 108.764 109.5013 111.2644 110.7861 109.0545 108.797 108.1762 108.6904 112.3744 111.3439 107.7073 109.4059 107.5255 108.3166 112.1746 110.1766 109.8124 108.7342 108.6845 107.1131 125.7313 117.7858 116.4667 112.715 109.2651 108.5524 109.5471 109.3519 107.2562 120.3771 121.371 118.1998 105.2815 121.9742 132.7266 111.4953 121.8142 126.6858 121.4181 119.5663 119.0155 121.4028 119.5964 119.0002 110.5137 121.8456 127.6394 118.7287 120.7039 120.5674 118.7424 120.6772 120.5803 119.2398 119.2522 121.5079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 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 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 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54.1946 175.4782 -66.7724 62.4822 -59.5599 -176.2246 -59.6265 178.3313 61.6667 -175.9028 62.0551 -54.6096 75.2937 -102.0339 -162.8233 19.8491 -45.5437 137.1287 -177.3689 2.5327 0.0421 179.9437 177.3245 -2.4009 -0.0595 -179.7848 -0.387 -179.9807 178.0591 -1.5346 0.0843 -179.8266 -179.8178 0.2713 -0.0503 -179.9234 179.6767 -0.1964 179.8886 -0.1995 -0.2004 179.7115 -179.9053 0.1828 -0.0321 -179.944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00173 0.00214 0.00278 0.00302 0.00335 0.00393 0.00470 0.00636 0.00747 0.01148 0.01161 0.01424 0.01571 0.01725 0.01740 0.02024 0.02029 0.02242 0.02565 0.02627 0.02631 0.02700 0.02860 0.02903 0.03438 0.03738 0.03856 0.03914 0.03973 0.04275 0.04327 0.04370 0.04439 0.04485 0.04523 0.04642 0.04673 0.04693 0.04766 0.04919 0.05337 0.05474 0.06151 0.06672 0.06720 0.06939 0.07531 0.07756 0.07894 0.08704 0.09388 0.09929 0.10121 0.10357 0.10680 0.11158 0.11430 0.11774 0.11815 0.11884 0.11913 0.12132 0.12389 0.12437 0.12527 0.13215 0.13715 0.14367 0.14499 0.14616 0.14959 0.15248 0.15325 0.15563 0.16889 0.17874 0.17939 0.18693 0.19186 0.19370 0.19746 0.20185 0.20289 0.21347 0.22326 0.22511 0.23231 0.23692 0.23943 0.24769 0.24822 0.26073 0.26839 0.27488 0.28085 0.28396 0.29292 0.29469 0.30384 0.31278 0.32206 0.32635 0.32786 0.32880 0.33097 0.33193 0.33345 0.33478 0.33583 0.33914 0.33957 0.33985 0.34043 0.34290 0.34453 0.34504 0.34644 0.34854 0.34955 0.35023 0.35427 0.35707 0.35748 0.36004 0.36152 0.37154 0.37390 0.37722 0.40347 0.40843 0.41599 0.43078 0.45994 0.46056 0.46177 0.50099 0.51773 0.56812 0.75070 0.79705 Angle between quadratic step and forces= 74.60 degrees. 1 2 0.00045401 0.00000011 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A86 A87 A88 A89 A90 A91 A92 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34728 2.70286 2.69869 2.32340 2.85894 2.84924 2.52445 2.73724 2.61565 2.58144 2.48798 2.61680 2.90361 2.87580 2.89962 2.89683 2.88746 2.05744 2.06970 2.89215 2.05996 2.06783 2.06148 2.06196 2.05681 2.05837 2.06299 2.06544 2.05876 2.06214 2.06672 2.91456 2.06755 2.06713 2.85537 2.06768 2.06780 2.64636 2.64291 2.58349 2.03435 2.03812 2.63269 2.05034 2.63623 2.04965 2.03799 2.62943 2.04627 2.62594 2.04614 1.88145 1.92374 2.09251 2.26685 2.23009 2.17459 1.87200 1.84034 1.78730 1.92914 1.86571 1.91066 1.95992 1.99886 1.71930 1.92575 2.01344 1.92114 1.91935 1.95119 1.82468 1.89112 1.93647 1.95946 1.93821 1.91214 1.98959 1.89027 1.88461 1.91918 1.90985 1.86606 1.89895 1.91577 1.94181 1.89722 1.89829 1.91116 1.94193 1.93358 1.90336 1.89887 1.88803 1.89700 1.96130 1.94332 1.87985 1.90949 1.87667 1.89048 1.95782 1.92294 1.91659 1.89777 1.89690 1.86948 2.19442 2.05575 2.03273 1.96725 1.90704 1.89460 1.91196 1.90855 1.87197 2.10098 2.11832 2.06298 1.83751 2.12885 2.31652 1.94596 2.12606 2.21108 2.11915 2.08683 2.07721 2.11888 2.08735 2.07695 1.92883 2.12661 2.22773 2.07221 2.10668 2.10430 2.07245 2.10621 2.10452 2.08113 2.08134 2.12071 0.50130 -1.53275 2.56455 -0.74012 -2.83286 1.35051 -0.07961 1.96767 -2.07488 3.04992 -1.18598 1.05465 -0.32600 1.68438 -2.36702 2.82922 -1.44359 0.78819 0.01962 3.13495 -3.13671 -0.02139 -1.68182 1.48387 1.32155 -1.79594 3.03619 -0.08192 0.01364 -3.10447 -3.04386 0.11068 -0.01655 3.13799 0.01204 3.13991 -0.00301 3.13198 -1.13974 3.00122 0.98637 -3.09571 1.04524 -0.96960 0.96862 -1.17361 3.09473 0.91888 -1.15516 3.00988 2.86568 0.79164 -1.32650 -1.22414 2.98500 0.86686 0.62285 2.66914 -1.46660 -1.39112 0.65516 2.80261 2.73485 -1.50205 0.64540 1.16207 -0.95272 -3.03990 3.04117 0.92638 -1.16080 -1.10347 3.06493 0.97775 -1.41778 0.73135 2.80161 2.94081 -1.19325 0.87701 0.80124 2.95036 -1.26256 3.05799 -1.10839 0.94672 -1.09884 1.01796 3.07308 0.94587 3.06267 -1.16540 1.09052 -1.03952 -3.07570 -1.04068 3.11247 1.07629 -3.07008 1.08307 -0.95312 1.31412 -1.78083 -2.84180 0.34643 -0.79489 2.39335 -3.09567 0.04420 0.00074 3.14061 3.09490 -0.04190 -0.00104 -3.13784 -0.00675 -3.14126 3.10772 -0.02678 0.00147 -3.13857 -3.13841 0.00474 -0.00088 -3.14026 3.13595 -0.00343 3.13965 -0.00348 -0.00350 3.13656 -3.13994 0.00319 -0.00056 -3.14062 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 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 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00015 0.00017 0.00015 0.00016 0.00023 0.00021 0.00022 0.00008 0.00006 0.00007 0.00006 0.00004 0.00005 0.00006 0.00005 0.00006 0.00010 0.00008 0.00010 0.00008 0.00006 0.00008 0.00008 0.00006 0.00008 -0.00003 -0.00006 -0.00004 -0.00000 -0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00030 -0.00031 -0.00031 -0.00026 -0.00027 -0.00027 -0.00023 -0.00023 -0.00024 0.00004 0.00003 0.00002 0.00005 0.00003 0.00002 0.00005 0.00004 0.00002 0.00053 0.00053 0.00054 0.00053 0.00055 0.00055 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00006 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 3.34727 2.70286 2.69868 2.32340 2.85896 2.84925 2.52448 2.73725 2.61566 2.58145 2.48799 2.61681 2.90363 2.87580 2.89964 2.89684 2.88747 2.05744 2.06971 2.89214 2.05995 2.06783 2.06149 2.06196 2.05681 2.05837 2.06299 2.06545 2.05876 2.06214 2.06672 2.91457 2.06756 2.06713 2.85537 2.06768 2.06780 2.64636 2.64293 2.58350 2.03435 2.03811 2.63270 2.05034 2.63622 2.04965 2.03799 2.62944 2.04628 2.62596 2.04614 1.88146 1.92373 2.09252 2.26685 2.22997 2.17469 1.87201 1.84034 1.78732 1.92908 1.86569 1.91068 1.95992 1.99890 1.71928 1.92579 2.01343 1.92112 1.91936 1.95119 1.82469 1.89110 1.93648 1.95946 1.93820 1.91216 1.98958 1.89030 1.88455 1.91919 1.90987 1.86608 1.89895 1.91574 1.94179 1.89724 1.89829 1.91118 1.94194 1.93358 1.90334 1.89888 1.88804 1.89700 1.96128 1.94331 1.87986 1.90949 1.87669 1.89050 1.95784 1.92293 1.91658 1.89776 1.89690 1.86948 2.19444 2.05575 2.03271 1.96725 1.90704 1.89459 1.91197 1.90854 1.87199 2.10098 2.11833 2.06297 1.83751 2.12885 2.31652 1.94596 2.12605 2.21110 2.11915 2.08682 2.07721 2.11888 2.08735 2.07694 1.92883 2.12662 2.22772 2.07221 2.10667 2.10430 2.07246 2.10621 2.10451 2.08114 2.08135 2.12070 0.50117 -1.53288 2.56442 -0.74009 -2.83282 1.35053 -0.07943 1.96781 -2.07468 3.04999 -1.18596 1.05473 -0.32616 1.68420 -2.36718 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-0.00057 -3.14062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001920 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.084019e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3381620065 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614421430 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.105160 0.000000 6.463265 4.171105 0.000000 8.155165 2.294391 2.283541 0.000000 8.221108 4.641357 2.295682 2.368010 0.000000 9.083271 6.617402 4.218031 4.431594 2.217540 0.000000 7.854839 1.430294 2.825400 1.512884 3.779630 5.878698 0.000000 9.503927 2.344056 3.710613 1.507755 2.951630 4.597043 2.477723 0.000000 9.652370 1.428084 4.522462 2.304856 4.317719 5.983916 2.309524 1.534411 0.000000 6.719089 2.438894 3.086402 2.489898 4.378464 6.263465 1.536527 3.488304 3.091601 0.000000 7.972585 2.372120 3.018390 2.520241 4.395269 6.607929 1.521807 3.567649 3.552456 2.572570 0.000000 10.633698 3.020791 4.429099 2.495955 3.490522 5.063789 3.333969 1.532937 2.513745 4.669327 3.895571 0.000000 9.804781 3.667631 4.355554 2.565465 2.957655 3.871837 3.732795 1.527976 2.508114 4.343810 4.960420 2.534546 0.000000 6.779062 3.043432 4.351360 3.881585 5.873940 7.787234 2.572124 4.752834 3.994459 1.530460 3.076740 5.799163 5.703694 0.000000 7.475983 3.562928 1.229490 1.335882 1.448487 3.600470 2.467354 2.576991 3.609652 3.069365 3.051184 3.337093 3.174001 4.511105 0.000000 6.073399 4.410284 5.224616 5.035014 6.765455 8.451834 3.936956 5.886887 5.112573 2.550073 4.542888 7.099854 6.573894 1.542320 5.497922 0.000000 4.563386 5.354992 4.942672 5.394782 6.693809 8.235178 4.521348 6.483356 6.020388 3.071562 4.984858 7.723990 7.062304 2.541976 5.491824 1.510995 0.000000 9.349483 5.393302 3.298161 3.280548 1.384144 2.261280 4.690712 3.539074 5.042803 5.552514 5.056114 3.491342 3.551267 7.002592 2.543661 8.016502 7.984864 0.000000 8.079948 5.557763 3.109458 3.353267 1.366041 1.316580 4.721372 3.762810 5.032493 4.979835 5.534733 4.520315 3.223588 6.497960 2.492201 7.137636 6.932783 2.214458 0.000000 4.027537 6.116118 5.308644 6.124225 7.337009 8.956255 5.172773 7.360297 6.979939 3.927156 5.240540 8.457456 8.082485 3.245556 6.082268 2.526713 1.400395 8.545247 7.680480 0.000000 4.028193 5.865502 4.850289 5.465187 6.352397 7.579720 4.949799 6.518788 6.251696 3.473745 5.639618 7.874751 6.811036 3.491911 5.368305 2.537578 1.398568 7.703756 6.321280 2.401689 0.000000 9.808784 6.524230 4.289889 4.382513 2.186861 1.384752 5.853980 4.469906 5.980203 6.549669 6.355282 4.511390 4.029103 8.050984 3.602664 8.926577 8.805773 1.367125 2.149857 9.428791 8.334835 0.000000 2.735218 7.183739 5.579647 6.826126 7.647966 9.080419 6.082183 8.161478 7.986027 4.895609 6.073705 9.247786 8.785170 4.494842 6.521064 3.816456 2.436392 8.829112 7.872774 1.393160 2.787852 9.609553 0.000000 2.733863 6.970493 5.140765 6.235945 6.698818 7.710603 5.892592 7.404164 7.352387 4.537119 6.425376 8.713180 7.619601 4.678857 5.853821 3.825054 2.436248 8.008665 6.538462 2.787544 1.395033 8.526893 2.426524 0.000000 1.771306 7.544417 5.486995 6.859578 7.335710 8.477849 6.383424 8.163723 8.132447 5.132693 6.603045 9.349398 8.558290 5.067904 6.400714 4.302245 2.792081 8.561677 7.325821 2.395936 2.396127 9.167171 1.391435 1.389586 0.000000 10.717249 2.050349 5.520158 3.259390 5.137248 6.687463 3.237229 2.192246 1.088750 4.089886 4.272114 2.627536 2.995663 4.798674 4.559769 5.922277 6.955253 5.673378 5.863102 7.909851 7.246484 6.576470 8.974658 8.390859 9.171558 0.000000 9.283859 2.087474 4.759017 2.752769 4.600443 6.073077 2.717671 2.182040 1.095240 2.931017 4.153554 3.451909 2.600549 3.804685 3.919673 4.638564 5.562538 5.517673 5.054603 6.674985 5.666660 6.311548 7.688503 6.823227 7.733463 1.784175 0.000000 5.779549 3.358160 2.424485 2.702616 4.063323 5.870091 2.145062 3.969915 3.929404 1.090085 2.860511 5.134390 4.683609 2.160940 2.769924 2.816536 2.756560 5.301418 4.566889 3.473511 2.938096 6.235035 4.193566 3.757961 4.295031 4.982453 3.772805 0.000000 7.055506 2.642762 3.604883 2.663888 4.413199 6.054856 2.143902 3.305578 2.795602 1.094249 3.486992 4.694747 3.837511 2.157240 3.335234 2.741062 3.360722 5.651598 4.785756 4.484172 3.460719 6.496531 5.433497 4.617119 5.468167 3.790723 2.275233 1.754957 0.000000 8.273083 2.542545 4.015510 3.434683 5.458061 7.663353 2.139166 4.301539 3.927212 2.888916 1.090890 4.600063 5.730078 2.828917 4.096668 4.324575 4.956895 6.126602 6.562970 5.119050 5.841939 7.428002 6.098049 6.723309 6.817477 4.507417 4.485266 3.357492 3.826620 0.000000 8.853633 2.666944 3.347768 2.658723 4.305107 6.499554 2.151641 3.453386 3.679464 3.498316 1.091141 3.341736 4.911459 4.114603 3.176952 5.603285 6.059301 4.673809 5.579509 6.303801 6.648316 6.027081 7.076024 7.388340 7.568289 4.231263 4.495530 3.781798 4.283017 1.773129 0.000000 7.132414 3.330632 2.510853 2.916064 4.338537 6.505382 2.168317 4.226608 4.406620 2.769789 1.088415 4.629512 5.478309 3.280548 2.975230 4.561071 4.670981 5.044776 5.419858 4.723957 5.277079 6.305048 5.365357 5.863509 5.887183 5.228968 4.883351 2.637758 3.782654 1.771597 1.779931 0.000000 10.686460 3.916492 4.293771 2.810811 3.015433 4.416719 3.914858 2.178873 3.470409 5.226178 4.312179 1.089244 2.823500 6.467095 3.219794 7.744789 8.197804 2.643906 4.081597 8.862823 8.249921 3.648536 9.517902 8.944471 9.540943 3.689088 4.313910 5.493609 5.303504 5.155738 3.656819 4.853395 0.000000 10.657071 2.706396 4.516334 2.709816 4.079713 5.885949 3.102584 2.174731 2.709107 4.587793 3.299884 1.091687 3.482902 5.516930 3.615775 6.938386 7.622387 4.089158 5.256414 8.229620 7.958636 5.263067 9.073085 8.826258 9.333307 2.764584 3.774844 5.112135 4.823430 3.874874 2.588892 4.134486 1.773285 0.000000 11.581520 3.571389 5.469604 3.434877 4.342161 5.617933 4.185503 2.153716 2.792195 5.444661 4.833384 1.092986 2.734785 6.502606 4.334436 7.762611 8.503166 4.251223 5.207354 9.317816 8.640516 5.076724 10.168437 9.545926 10.256825 2.497724 3.668746 6.012161 5.326137 5.418072 4.284449 5.644932 1.767433 1.775142 0.000000 10.107661 4.506472 4.450237 3.025403 2.565263 3.061453 4.406469 2.188363 3.467977 5.105426 5.457043 2.711954 1.089449 6.540677 3.260063 7.429411 7.775117 2.835844 2.732175 8.722798 7.440156 3.093933 9.303992 8.101071 9.002315 3.896346 3.674472 5.278561 4.700382 6.334837 5.270248 5.866715 2.570735 3.755380 2.923990 0.000000 9.059925 3.908415 4.204578 2.727240 3.044091 3.805549 3.780317 2.176983 2.833864 3.992404 5.146337 3.481554 1.091238 5.371111 3.170250 6.020130 6.407454 3.956301 2.973271 7.508339 6.004100 4.312368 8.163061 6.790374 7.824393 3.516460 2.520366 4.233996 3.311592 5.899484 5.312774 5.542548 3.764228 4.322822 3.778329 1.779806 0.000000 10.722237 3.996397 5.403571 3.449683 4.022761 4.730977 4.404099 2.132451 2.632560 5.015014 5.656617 2.848762 1.093662 6.235949 4.223305 7.081474 7.729894 4.468945 4.227202 8.818470 7.518256 4.853445 9.610639 8.421314 9.412750 2.739661 2.664978 5.508499 4.406904 6.306266 5.569260 6.301723 3.307400 3.795088 2.618420 1.760847 1.771164 0.000000 6.619991 3.489505 4.357762 4.239164 6.156775 8.175995 2.855415 5.273923 4.657541 2.166672 2.781851 6.131206 6.372364 1.094101 4.724353 2.158646 2.773494 7.196348 6.906122 2.976548 3.907437 8.326232 4.180867 4.895270 4.985785 5.435281 4.664866 2.489506 3.064878 2.354338 3.845252 2.792703 6.722959 5.697231 6.920505 7.120956 6.130801 6.976008 0.000000 7.840962 2.698803 5.090049 4.162204 6.366222 8.301040 2.778896 4.731447 3.678192 2.161883 3.325663 5.680734 5.744946 1.093877 5.044486 2.157838 3.468326 7.415289 7.049020 4.185304 4.413793 8.493977 5.497707 5.676722 6.110937 4.283977 3.526998 3.062838 2.533239 2.866207 4.232051 3.824686 6.488418 5.333620 6.245216 6.668628 5.525078 6.105246 1.760104 0.000000 6.536633 4.484429 5.569648 5.114671 6.799210 8.318801 4.193797 5.756408 4.900098 2.783417 5.097954 7.083455 6.236604 2.165533 5.660215 1.094167 2.141640 8.088856 7.026664 3.403913 2.638118 8.897305 4.568491 4.025930 4.793391 5.669386 4.222004 3.169866 2.524215 4.971854 6.098799 5.236541 7.771907 7.057576 7.639752 7.147726 5.590249 6.640542 3.060030 2.493375 0.000000 6.534050 5.028957 6.175314 5.950469 7.786597 9.525462 4.718291 6.751045 5.839880 3.480007 5.138951 7.882580 7.515835 2.156393 6.477365 1.094235 2.139210 9.003114 8.211689 2.728336 3.326774 9.959509 4.083766 4.511131 4.790744 6.539201 5.404900 3.813130 3.725918 4.705202 6.192665 5.190517 8.584224 7.621870 8.507793 8.406384 7.010107 7.955996 2.481021 2.434430 1.762067 0.000000 9.819891 5.283128 3.538729 3.405634 2.157054 3.320919 4.659301 3.648611 5.100786 5.744005 4.752881 3.200213 4.012710 7.094331 2.852149 8.254882 8.305587 1.076533 3.237886 8.768429 8.193181 2.241680 9.108043 8.549847 8.991606 5.632438 5.759168 5.575465 5.988313 5.788747 4.168819 4.797574 2.245617 3.585421 4.003034 3.397489 4.592532 4.846696 7.172541 7.437838 8.421940 9.176148 0.000000 7.394915 5.592082 3.216132 3.536311 2.140711 2.143185 4.718849 4.039778 5.068208 4.641685 5.684291 5.081117 3.424951 6.116553 2.773192 6.546647 6.265081 3.241946 1.078525 7.099261 5.509681 3.204025 7.269559 5.709222 6.615034 5.975006 4.868719 4.168365 4.317357 6.642394 5.925518 5.533819 4.833205 5.790651 5.749471 3.210776 2.828118 4.390452 6.615103 6.725704 6.354513 7.638283 4.216040 0.000000 4.876292 6.109843 5.751280 6.420364 7.845577 9.619345 5.282893 7.628845 7.136757 4.202511 5.129979 8.608009 8.511349 3.218835 6.502909 2.724173 2.153546 8.983953 8.339480 1.084991 3.388033 9.971927 2.141135 3.872508 3.376894 7.988844 6.933464 3.936460 4.888705 4.800746 6.180074 4.672757 9.069216 8.248525 9.457475 9.189073 8.040807 9.205301 2.685855 4.007058 3.748343 2.582306 9.087861 7.846523 0.000000 4.876150 5.653256 4.973551 5.249871 6.119606 7.200068 4.885257 6.109187 5.806441 3.414854 5.835776 7.554982 6.213197 3.650452 5.259508 2.743269 2.151926 7.500224 5.960414 3.388185 1.084627 8.043083 3.872444 2.142350 3.376280 6.771804 5.083526 3.058485 3.061459 6.098225 6.792867 5.629973 7.968001 7.757686 8.227920 6.883879 5.323190 6.839930 4.319416 4.423745 2.407217 3.626484 8.069960 5.073987 4.289679 0.000000 10.734768 7.429227 5.285627 5.360827 3.241490 2.157899 6.828546 5.324195 6.850389 7.597214 7.252867 5.148296 4.841608 9.090172 4.626888 9.995821 9.877125 2.198381 3.175681 10.474845 9.400763 1.078456 10.624197 9.555187 10.170924 7.349048 7.232048 7.297227 7.548415 8.320101 6.823180 7.214495 4.188370 5.896909 5.592724 3.820013 5.215942 5.541157 9.341749 9.504833 9.966084 11.022940 2.756968 4.193903 11.005696 9.107719 0.000000 2.873541 7.907691 6.189666 7.571592 8.352631 9.817681 6.788333 8.956490 8.809654 5.728190 6.565667 9.945297 9.662997 5.247609 7.216491 4.683037 3.417846 9.456152 8.646030 2.157312 3.870686 10.269468 1.082841 3.406171 2.154323 9.781767 8.592698 5.027999 6.368463 6.528364 7.523424 5.778347 10.178270 9.692997 10.900473 10.145090 9.096215 10.513064 4.750187 6.215029 5.520933 4.802676 9.661899 8.111288 2.472399 4.955270 11.252891 0.000000 2.872227 7.559465 5.471585 6.605273 6.752349 7.455798 6.482507 7.699880 7.768624 5.176556 7.131199 9.046527 7.710621 5.523575 6.116133 4.694774 3.417222 8.055216 6.375296 3.870308 2.158661 8.403326 3.406484 1.082768 2.152731 8.813523 7.180275 4.372763 5.098920 7.535485 8.034636 6.577249 9.207520 9.277282 9.849731 8.110495 6.807292 8.513787 5.833627 6.492348 4.713334 5.437918 8.707834 5.466352 4.955263 2.473367 9.399144 4.298578 0.000000 C19H24ClN3O2 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970231 0.1152377 0.0922049 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= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.30D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77211659892 -1513.77211660 1 1.508081826576e+03 -8.321135735854e+03 2.910993336463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15184 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.52D+02 5.15D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.01D+01 9.14D-01. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.85D-01 4.83D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.51D-03 3.85D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 4.08D-06 1.41D-04. 130 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 8.00D-09 6.16D-06. 42 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.12D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.40D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 910 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.279 23.628 401.633 29.585 -12.053 340.999 360.873 27.134 411.423 33.422 -15.573 357.738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT189314.200S Thu Dec 2 17:12:41 2021 -1.73116629e+00 -3.47337110e+00 -7.32156305e-01 3.58279179e+02 2.36284975e+01 4.01632573e+02 2.95850080e+01 -1.20525895e+01 3.40998838e+02 -8.1346 -0.0011 -0.0001 0.0007 1.9028 4.4771 13.8387 18.6566 30.1564 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF296/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 oxpoconazole CONF296 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 49 35 16 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3381620065 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614421430 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.105160 0.000000 6.463265 4.171105 0.000000 8.155165 2.294391 2.283541 0.000000 8.221108 4.641357 2.295682 2.368010 0.000000 9.083271 6.617402 4.218031 4.431594 2.217540 0.000000 7.854839 1.430294 2.825400 1.512884 3.779630 5.878698 0.000000 9.503927 2.344056 3.710613 1.507755 2.951630 4.597043 2.477723 0.000000 9.652370 1.428084 4.522462 2.304856 4.317719 5.983916 2.309524 1.534411 0.000000 6.719089 2.438894 3.086402 2.489898 4.378464 6.263465 1.536527 3.488304 3.091601 0.000000 7.972585 2.372120 3.018390 2.520241 4.395269 6.607929 1.521807 3.567649 3.552456 2.572570 0.000000 10.633698 3.020791 4.429099 2.495955 3.490522 5.063789 3.333969 1.532937 2.513745 4.669327 3.895571 0.000000 9.804781 3.667631 4.355554 2.565465 2.957655 3.871837 3.732795 1.527976 2.508114 4.343810 4.960420 2.534546 0.000000 6.779062 3.043432 4.351360 3.881585 5.873940 7.787234 2.572124 4.752834 3.994459 1.530460 3.076740 5.799163 5.703694 0.000000 7.475983 3.562928 1.229490 1.335882 1.448487 3.600470 2.467354 2.576991 3.609652 3.069365 3.051184 3.337093 3.174001 4.511105 0.000000 6.073399 4.410284 5.224616 5.035014 6.765455 8.451834 3.936956 5.886887 5.112573 2.550073 4.542888 7.099854 6.573894 1.542320 5.497922 0.000000 4.563386 5.354992 4.942672 5.394782 6.693809 8.235178 4.521348 6.483356 6.020388 3.071562 4.984858 7.723990 7.062304 2.541976 5.491824 1.510995 0.000000 9.349483 5.393302 3.298161 3.280548 1.384144 2.261280 4.690712 3.539074 5.042803 5.552514 5.056114 3.491342 3.551267 7.002592 2.543661 8.016502 7.984864 0.000000 8.079948 5.557763 3.109458 3.353267 1.366041 1.316580 4.721372 3.762810 5.032493 4.979835 5.534733 4.520315 3.223588 6.497960 2.492201 7.137636 6.932783 2.214458 0.000000 4.027537 6.116118 5.308644 6.124225 7.337009 8.956255 5.172773 7.360297 6.979939 3.927156 5.240540 8.457456 8.082485 3.245556 6.082268 2.526713 1.400395 8.545247 7.680480 0.000000 4.028193 5.865502 4.850289 5.465187 6.352397 7.579720 4.949799 6.518788 6.251696 3.473745 5.639618 7.874751 6.811036 3.491911 5.368305 2.537578 1.398568 7.703756 6.321280 2.401689 0.000000 9.808784 6.524230 4.289889 4.382513 2.186861 1.384752 5.853980 4.469906 5.980203 6.549669 6.355282 4.511390 4.029103 8.050984 3.602664 8.926577 8.805773 1.367125 2.149857 9.428791 8.334835 0.000000 2.735218 7.183739 5.579647 6.826126 7.647966 9.080419 6.082183 8.161478 7.986027 4.895609 6.073705 9.247786 8.785170 4.494842 6.521064 3.816456 2.436392 8.829112 7.872774 1.393160 2.787852 9.609553 0.000000 2.733863 6.970493 5.140765 6.235945 6.698818 7.710603 5.892592 7.404164 7.352387 4.537119 6.425376 8.713180 7.619601 4.678857 5.853821 3.825054 2.436248 8.008665 6.538462 2.787544 1.395033 8.526893 2.426524 0.000000 1.771306 7.544417 5.486995 6.859578 7.335710 8.477849 6.383424 8.163723 8.132447 5.132693 6.603045 9.349398 8.558290 5.067904 6.400714 4.302245 2.792081 8.561677 7.325821 2.395936 2.396127 9.167171 1.391435 1.389586 0.000000 10.717249 2.050349 5.520158 3.259390 5.137248 6.687463 3.237229 2.192246 1.088750 4.089886 4.272114 2.627536 2.995663 4.798674 4.559769 5.922277 6.955253 5.673378 5.863102 7.909851 7.246484 6.576470 8.974658 8.390859 9.171558 0.000000 9.283859 2.087474 4.759017 2.752769 4.600443 6.073077 2.717671 2.182040 1.095240 2.931017 4.153554 3.451909 2.600549 3.804685 3.919673 4.638564 5.562538 5.517673 5.054603 6.674985 5.666660 6.311548 7.688503 6.823227 7.733463 1.784175 0.000000 5.779549 3.358160 2.424485 2.702616 4.063323 5.870091 2.145062 3.969915 3.929404 1.090085 2.860511 5.134390 4.683609 2.160940 2.769924 2.816536 2.756560 5.301418 4.566889 3.473511 2.938096 6.235035 4.193566 3.757961 4.295031 4.982453 3.772805 0.000000 7.055506 2.642762 3.604883 2.663888 4.413199 6.054856 2.143902 3.305578 2.795602 1.094249 3.486992 4.694747 3.837511 2.157240 3.335234 2.741062 3.360722 5.651598 4.785756 4.484172 3.460719 6.496531 5.433497 4.617119 5.468167 3.790723 2.275233 1.754957 0.000000 8.273083 2.542545 4.015510 3.434683 5.458061 7.663353 2.139166 4.301539 3.927212 2.888916 1.090890 4.600063 5.730078 2.828917 4.096668 4.324575 4.956895 6.126602 6.562970 5.119050 5.841939 7.428002 6.098049 6.723309 6.817477 4.507417 4.485266 3.357492 3.826620 0.000000 8.853633 2.666944 3.347768 2.658723 4.305107 6.499554 2.151641 3.453386 3.679464 3.498316 1.091141 3.341736 4.911459 4.114603 3.176952 5.603285 6.059301 4.673809 5.579509 6.303801 6.648316 6.027081 7.076024 7.388340 7.568289 4.231263 4.495530 3.781798 4.283017 1.773129 0.000000 7.132414 3.330632 2.510853 2.916064 4.338537 6.505382 2.168317 4.226608 4.406620 2.769789 1.088415 4.629512 5.478309 3.280548 2.975230 4.561071 4.670981 5.044776 5.419858 4.723957 5.277079 6.305048 5.365357 5.863509 5.887183 5.228968 4.883351 2.637758 3.782654 1.771597 1.779931 0.000000 10.686460 3.916492 4.293771 2.810811 3.015433 4.416719 3.914858 2.178873 3.470409 5.226178 4.312179 1.089244 2.823500 6.467095 3.219794 7.744789 8.197804 2.643906 4.081597 8.862823 8.249921 3.648536 9.517902 8.944471 9.540943 3.689088 4.313910 5.493609 5.303504 5.155738 3.656819 4.853395 0.000000 10.657071 2.706396 4.516334 2.709816 4.079713 5.885949 3.102584 2.174731 2.709107 4.587793 3.299884 1.091687 3.482902 5.516930 3.615775 6.938386 7.622387 4.089158 5.256414 8.229620 7.958636 5.263067 9.073085 8.826258 9.333307 2.764584 3.774844 5.112135 4.823430 3.874874 2.588892 4.134486 1.773285 0.000000 11.581520 3.571389 5.469604 3.434877 4.342161 5.617933 4.185503 2.153716 2.792195 5.444661 4.833384 1.092986 2.734785 6.502606 4.334436 7.762611 8.503166 4.251223 5.207354 9.317816 8.640516 5.076724 10.168437 9.545926 10.256825 2.497724 3.668746 6.012161 5.326137 5.418072 4.284449 5.644932 1.767433 1.775142 0.000000 10.107661 4.506472 4.450237 3.025403 2.565263 3.061453 4.406469 2.188363 3.467977 5.105426 5.457043 2.711954 1.089449 6.540677 3.260063 7.429411 7.775117 2.835844 2.732175 8.722798 7.440156 3.093933 9.303992 8.101071 9.002315 3.896346 3.674472 5.278561 4.700382 6.334837 5.270248 5.866715 2.570735 3.755380 2.923990 0.000000 9.059925 3.908415 4.204578 2.727240 3.044091 3.805549 3.780317 2.176983 2.833864 3.992404 5.146337 3.481554 1.091238 5.371111 3.170250 6.020130 6.407454 3.956301 2.973271 7.508339 6.004100 4.312368 8.163061 6.790374 7.824393 3.516460 2.520366 4.233996 3.311592 5.899484 5.312774 5.542548 3.764228 4.322822 3.778329 1.779806 0.000000 10.722237 3.996397 5.403571 3.449683 4.022761 4.730977 4.404099 2.132451 2.632560 5.015014 5.656617 2.848762 1.093662 6.235949 4.223305 7.081474 7.729894 4.468945 4.227202 8.818470 7.518256 4.853445 9.610639 8.421314 9.412750 2.739661 2.664978 5.508499 4.406904 6.306266 5.569260 6.301723 3.307400 3.795088 2.618420 1.760847 1.771164 0.000000 6.619991 3.489505 4.357762 4.239164 6.156775 8.175995 2.855415 5.273923 4.657541 2.166672 2.781851 6.131206 6.372364 1.094101 4.724353 2.158646 2.773494 7.196348 6.906122 2.976548 3.907437 8.326232 4.180867 4.895270 4.985785 5.435281 4.664866 2.489506 3.064878 2.354338 3.845252 2.792703 6.722959 5.697231 6.920505 7.120956 6.130801 6.976008 0.000000 7.840962 2.698803 5.090049 4.162204 6.366222 8.301040 2.778896 4.731447 3.678192 2.161883 3.325663 5.680734 5.744946 1.093877 5.044486 2.157838 3.468326 7.415289 7.049020 4.185304 4.413793 8.493977 5.497707 5.676722 6.110937 4.283977 3.526998 3.062838 2.533239 2.866207 4.232051 3.824686 6.488418 5.333620 6.245216 6.668628 5.525078 6.105246 1.760104 0.000000 6.536633 4.484429 5.569648 5.114671 6.799210 8.318801 4.193797 5.756408 4.900098 2.783417 5.097954 7.083455 6.236604 2.165533 5.660215 1.094167 2.141640 8.088856 7.026664 3.403913 2.638118 8.897305 4.568491 4.025930 4.793391 5.669386 4.222004 3.169866 2.524215 4.971854 6.098799 5.236541 7.771907 7.057576 7.639752 7.147726 5.590249 6.640542 3.060030 2.493375 0.000000 6.534050 5.028957 6.175314 5.950469 7.786597 9.525462 4.718291 6.751045 5.839880 3.480007 5.138951 7.882580 7.515835 2.156393 6.477365 1.094235 2.139210 9.003114 8.211689 2.728336 3.326774 9.959509 4.083766 4.511131 4.790744 6.539201 5.404900 3.813130 3.725918 4.705202 6.192665 5.190517 8.584224 7.621870 8.507793 8.406384 7.010107 7.955996 2.481021 2.434430 1.762067 0.000000 9.819891 5.283128 3.538729 3.405634 2.157054 3.320919 4.659301 3.648611 5.100786 5.744005 4.752881 3.200213 4.012710 7.094331 2.852149 8.254882 8.305587 1.076533 3.237886 8.768429 8.193181 2.241680 9.108043 8.549847 8.991606 5.632438 5.759168 5.575465 5.988313 5.788747 4.168819 4.797574 2.245617 3.585421 4.003034 3.397489 4.592532 4.846696 7.172541 7.437838 8.421940 9.176148 0.000000 7.394915 5.592082 3.216132 3.536311 2.140711 2.143185 4.718849 4.039778 5.068208 4.641685 5.684291 5.081117 3.424951 6.116553 2.773192 6.546647 6.265081 3.241946 1.078525 7.099261 5.509681 3.204025 7.269559 5.709222 6.615034 5.975006 4.868719 4.168365 4.317357 6.642394 5.925518 5.533819 4.833205 5.790651 5.749471 3.210776 2.828118 4.390452 6.615103 6.725704 6.354513 7.638283 4.216040 0.000000 4.876292 6.109843 5.751280 6.420364 7.845577 9.619345 5.282893 7.628845 7.136757 4.202511 5.129979 8.608009 8.511349 3.218835 6.502909 2.724173 2.153546 8.983953 8.339480 1.084991 3.388033 9.971927 2.141135 3.872508 3.376894 7.988844 6.933464 3.936460 4.888705 4.800746 6.180074 4.672757 9.069216 8.248525 9.457475 9.189073 8.040807 9.205301 2.685855 4.007058 3.748343 2.582306 9.087861 7.846523 0.000000 4.876150 5.653256 4.973551 5.249871 6.119606 7.200068 4.885257 6.109187 5.806441 3.414854 5.835776 7.554982 6.213197 3.650452 5.259508 2.743269 2.151926 7.500224 5.960414 3.388185 1.084627 8.043083 3.872444 2.142350 3.376280 6.771804 5.083526 3.058485 3.061459 6.098225 6.792867 5.629973 7.968001 7.757686 8.227920 6.883879 5.323190 6.839930 4.319416 4.423745 2.407217 3.626484 8.069960 5.073987 4.289679 0.000000 10.734768 7.429227 5.285627 5.360827 3.241490 2.157899 6.828546 5.324195 6.850389 7.597214 7.252867 5.148296 4.841608 9.090172 4.626888 9.995821 9.877125 2.198381 3.175681 10.474845 9.400763 1.078456 10.624197 9.555187 10.170924 7.349048 7.232048 7.297227 7.548415 8.320101 6.823180 7.214495 4.188370 5.896909 5.592724 3.820013 5.215942 5.541157 9.341749 9.504833 9.966084 11.022940 2.756968 4.193903 11.005696 9.107719 0.000000 2.873541 7.907691 6.189666 7.571592 8.352631 9.817681 6.788333 8.956490 8.809654 5.728190 6.565667 9.945297 9.662997 5.247609 7.216491 4.683037 3.417846 9.456152 8.646030 2.157312 3.870686 10.269468 1.082841 3.406171 2.154323 9.781767 8.592698 5.027999 6.368463 6.528364 7.523424 5.778347 10.178270 9.692997 10.900473 10.145090 9.096215 10.513064 4.750187 6.215029 5.520933 4.802676 9.661899 8.111288 2.472399 4.955270 11.252891 0.000000 2.872227 7.559465 5.471585 6.605273 6.752349 7.455798 6.482507 7.699880 7.768624 5.176556 7.131199 9.046527 7.710621 5.523575 6.116133 4.694774 3.417222 8.055216 6.375296 3.870308 2.158661 8.403326 3.406484 1.082768 2.152731 8.813523 7.180275 4.372763 5.098920 7.535485 8.034636 6.577249 9.207520 9.277282 9.849731 8.110495 6.807292 8.513787 5.833627 6.492348 4.713334 5.437918 8.707834 5.466352 4.955263 2.473367 9.399144 4.298578 0.000000 C19H24ClN3O2 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970231 0.1152377 0.0922049 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= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.30D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77211659892 -1513.77211660 1 1.508081829824e+03 -8.321135738573e+03 2.910993335935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. PT1922.400S Thu Dec 2 17:14:14 2021 GINC-CIBELES2-330 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF296 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7721166 RMSD=5.459e-09 Dipole=3.172887,2.3362341,-0.2685389 Quadrupole=2.3134923,-10.2380656,7.9245734,-5.4597481,-0.3385513,-6.7209757 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0339141018 0.3985720045 0.0249192211 0 2.9869917374 1.5485592554 0.4773853539 0 0.0931224104 -1.4077940876 1.0099369139 0 2.0639569889 -0.5396835814 0.2504926014 0 1.5295020619 -2.8214080988 -0.0894554134 0 1.4158736534 -4.594234739 -1.4167301475 0 1.7725054794 0.8514869845 0.7686806975 0 3.4094740821 -0.5714211446 -0.42914026 0 3.5785846927 0.934766139 -0.6683451738 0 0.6011427392 1.4569439077 -0.0201449445 0 1.597888291 0.87975033 2.2801725178 0 4.4846662151 -1.0740537433 0.5410241166 0 3.4525729113 -1.3193950331 -1.7608263995 0 0.2590612998 2.8943507329 0.3787898084 0 1.1790992761 -1.5214442416 0.4447967161 0 -0.8407456349 3.5008581188 -0.516376657 0 -2.1530032473 2.7591135646 -0.4119664951 0 2.3052883948 -3.8014141125 0.5051864339 0 1.0093978916 -3.3553449566 -1.2342140578 0 -2.968950002 2.918680421 0.7149208747 0 -2.5609283058 1.8584353479 -1.401091848 0 2.2254513167 -4.8805271746 -0.3303795888 0 -4.1565588473 2.2046527248 0.858602363 0 -3.7457435059 1.1322055025 -1.2789448947 0 -4.5280797008 1.3156468184 -0.1452568541 0 4.6254633906 1.2303767976 -0.7134556922 0 3.0695831759 1.2468852496 -1.5865228619 0 -0.2701535488 0.8159141896 0.1147937492 0 0.8578902194 1.4256339803 -1.0833857727 0 1.6731748668 1.9124498974 2.623545425 0 2.3880084687 0.2950418516 2.7538967702 0 0.6273616124 0.4833761483 2.5727704943 0 4.3226071708 -2.1186767507 0.8036112198 0 4.4902099818 -0.4781963195 1.4557397724 0 5.4639185356 -0.9906815864 0.0627643705 0 3.5375922525 -2.3974194911 -1.6284105898 0 2.5748323981 -1.0970119205 -2.3698567605 0 4.341048731 -0.9830547881 -2.3026595054 0 -0.0770022621 2.9273437707 1.4194772544 0 1.1528388274 3.5211492929 0.3091380199 0 -0.5011799206 3.4994554402 -1.5565177634 0 -0.9902411438 4.5449733071 -0.2251310305 0 2.8027151068 -3.6416625038 1.446446245 0 0.3608047791 -2.7878679337 -1.8826829764 0 -2.6732700246 3.61094567 1.4962960988 0 -1.9444081026 1.7145820085 -2.2817868922 0 2.6965784598 -5.8431129768 -0.2098218568 0 -4.7801528959 2.3391370522 1.7335817127 0 -4.049710466 0.4370175299 -2.0514112949 Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF296/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 oxpoconazole CONF296 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 49 35 16 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3381620065 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614421430 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.105160 0.000000 6.463265 4.171105 0.000000 8.155165 2.294391 2.283541 0.000000 8.221108 4.641357 2.295682 2.368010 0.000000 9.083271 6.617402 4.218031 4.431594 2.217540 0.000000 7.854839 1.430294 2.825400 1.512884 3.779630 5.878698 0.000000 9.503927 2.344056 3.710613 1.507755 2.951630 4.597043 2.477723 0.000000 9.652370 1.428084 4.522462 2.304856 4.317719 5.983916 2.309524 1.534411 0.000000 6.719089 2.438894 3.086402 2.489898 4.378464 6.263465 1.536527 3.488304 3.091601 0.000000 7.972585 2.372120 3.018390 2.520241 4.395269 6.607929 1.521807 3.567649 3.552456 2.572570 0.000000 10.633698 3.020791 4.429099 2.495955 3.490522 5.063789 3.333969 1.532937 2.513745 4.669327 3.895571 0.000000 9.804781 3.667631 4.355554 2.565465 2.957655 3.871837 3.732795 1.527976 2.508114 4.343810 4.960420 2.534546 0.000000 6.779062 3.043432 4.351360 3.881585 5.873940 7.787234 2.572124 4.752834 3.994459 1.530460 3.076740 5.799163 5.703694 0.000000 7.475983 3.562928 1.229490 1.335882 1.448487 3.600470 2.467354 2.576991 3.609652 3.069365 3.051184 3.337093 3.174001 4.511105 0.000000 6.073399 4.410284 5.224616 5.035014 6.765455 8.451834 3.936956 5.886887 5.112573 2.550073 4.542888 7.099854 6.573894 1.542320 5.497922 0.000000 4.563386 5.354992 4.942672 5.394782 6.693809 8.235178 4.521348 6.483356 6.020388 3.071562 4.984858 7.723990 7.062304 2.541976 5.491824 1.510995 0.000000 9.349483 5.393302 3.298161 3.280548 1.384144 2.261280 4.690712 3.539074 5.042803 5.552514 5.056114 3.491342 3.551267 7.002592 2.543661 8.016502 7.984864 0.000000 8.079948 5.557763 3.109458 3.353267 1.366041 1.316580 4.721372 3.762810 5.032493 4.979835 5.534733 4.520315 3.223588 6.497960 2.492201 7.137636 6.932783 2.214458 0.000000 4.027537 6.116118 5.308644 6.124225 7.337009 8.956255 5.172773 7.360297 6.979939 3.927156 5.240540 8.457456 8.082485 3.245556 6.082268 2.526713 1.400395 8.545247 7.680480 0.000000 4.028193 5.865502 4.850289 5.465187 6.352397 7.579720 4.949799 6.518788 6.251696 3.473745 5.639618 7.874751 6.811036 3.491911 5.368305 2.537578 1.398568 7.703756 6.321280 2.401689 0.000000 9.808784 6.524230 4.289889 4.382513 2.186861 1.384752 5.853980 4.469906 5.980203 6.549669 6.355282 4.511390 4.029103 8.050984 3.602664 8.926577 8.805773 1.367125 2.149857 9.428791 8.334835 0.000000 2.735218 7.183739 5.579647 6.826126 7.647966 9.080419 6.082183 8.161478 7.986027 4.895609 6.073705 9.247786 8.785170 4.494842 6.521064 3.816456 2.436392 8.829112 7.872774 1.393160 2.787852 9.609553 0.000000 2.733863 6.970493 5.140765 6.235945 6.698818 7.710603 5.892592 7.404164 7.352387 4.537119 6.425376 8.713180 7.619601 4.678857 5.853821 3.825054 2.436248 8.008665 6.538462 2.787544 1.395033 8.526893 2.426524 0.000000 1.771306 7.544417 5.486995 6.859578 7.335710 8.477849 6.383424 8.163723 8.132447 5.132693 6.603045 9.349398 8.558290 5.067904 6.400714 4.302245 2.792081 8.561677 7.325821 2.395936 2.396127 9.167171 1.391435 1.389586 0.000000 10.717249 2.050349 5.520158 3.259390 5.137248 6.687463 3.237229 2.192246 1.088750 4.089886 4.272114 2.627536 2.995663 4.798674 4.559769 5.922277 6.955253 5.673378 5.863102 7.909851 7.246484 6.576470 8.974658 8.390859 9.171558 0.000000 9.283859 2.087474 4.759017 2.752769 4.600443 6.073077 2.717671 2.182040 1.095240 2.931017 4.153554 3.451909 2.600549 3.804685 3.919673 4.638564 5.562538 5.517673 5.054603 6.674985 5.666660 6.311548 7.688503 6.823227 7.733463 1.784175 0.000000 5.779549 3.358160 2.424485 2.702616 4.063323 5.870091 2.145062 3.969915 3.929404 1.090085 2.860511 5.134390 4.683609 2.160940 2.769924 2.816536 2.756560 5.301418 4.566889 3.473511 2.938096 6.235035 4.193566 3.757961 4.295031 4.982453 3.772805 0.000000 7.055506 2.642762 3.604883 2.663888 4.413199 6.054856 2.143902 3.305578 2.795602 1.094249 3.486992 4.694747 3.837511 2.157240 3.335234 2.741062 3.360722 5.651598 4.785756 4.484172 3.460719 6.496531 5.433497 4.617119 5.468167 3.790723 2.275233 1.754957 0.000000 8.273083 2.542545 4.015510 3.434683 5.458061 7.663353 2.139166 4.301539 3.927212 2.888916 1.090890 4.600063 5.730078 2.828917 4.096668 4.324575 4.956895 6.126602 6.562970 5.119050 5.841939 7.428002 6.098049 6.723309 6.817477 4.507417 4.485266 3.357492 3.826620 0.000000 8.853633 2.666944 3.347768 2.658723 4.305107 6.499554 2.151641 3.453386 3.679464 3.498316 1.091141 3.341736 4.911459 4.114603 3.176952 5.603285 6.059301 4.673809 5.579509 6.303801 6.648316 6.027081 7.076024 7.388340 7.568289 4.231263 4.495530 3.781798 4.283017 1.773129 0.000000 7.132414 3.330632 2.510853 2.916064 4.338537 6.505382 2.168317 4.226608 4.406620 2.769789 1.088415 4.629512 5.478309 3.280548 2.975230 4.561071 4.670981 5.044776 5.419858 4.723957 5.277079 6.305048 5.365357 5.863509 5.887183 5.228968 4.883351 2.637758 3.782654 1.771597 1.779931 0.000000 10.686460 3.916492 4.293771 2.810811 3.015433 4.416719 3.914858 2.178873 3.470409 5.226178 4.312179 1.089244 2.823500 6.467095 3.219794 7.744789 8.197804 2.643906 4.081597 8.862823 8.249921 3.648536 9.517902 8.944471 9.540943 3.689088 4.313910 5.493609 5.303504 5.155738 3.656819 4.853395 0.000000 10.657071 2.706396 4.516334 2.709816 4.079713 5.885949 3.102584 2.174731 2.709107 4.587793 3.299884 1.091687 3.482902 5.516930 3.615775 6.938386 7.622387 4.089158 5.256414 8.229620 7.958636 5.263067 9.073085 8.826258 9.333307 2.764584 3.774844 5.112135 4.823430 3.874874 2.588892 4.134486 1.773285 0.000000 11.581520 3.571389 5.469604 3.434877 4.342161 5.617933 4.185503 2.153716 2.792195 5.444661 4.833384 1.092986 2.734785 6.502606 4.334436 7.762611 8.503166 4.251223 5.207354 9.317816 8.640516 5.076724 10.168437 9.545926 10.256825 2.497724 3.668746 6.012161 5.326137 5.418072 4.284449 5.644932 1.767433 1.775142 0.000000 10.107661 4.506472 4.450237 3.025403 2.565263 3.061453 4.406469 2.188363 3.467977 5.105426 5.457043 2.711954 1.089449 6.540677 3.260063 7.429411 7.775117 2.835844 2.732175 8.722798 7.440156 3.093933 9.303992 8.101071 9.002315 3.896346 3.674472 5.278561 4.700382 6.334837 5.270248 5.866715 2.570735 3.755380 2.923990 0.000000 9.059925 3.908415 4.204578 2.727240 3.044091 3.805549 3.780317 2.176983 2.833864 3.992404 5.146337 3.481554 1.091238 5.371111 3.170250 6.020130 6.407454 3.956301 2.973271 7.508339 6.004100 4.312368 8.163061 6.790374 7.824393 3.516460 2.520366 4.233996 3.311592 5.899484 5.312774 5.542548 3.764228 4.322822 3.778329 1.779806 0.000000 10.722237 3.996397 5.403571 3.449683 4.022761 4.730977 4.404099 2.132451 2.632560 5.015014 5.656617 2.848762 1.093662 6.235949 4.223305 7.081474 7.729894 4.468945 4.227202 8.818470 7.518256 4.853445 9.610639 8.421314 9.412750 2.739661 2.664978 5.508499 4.406904 6.306266 5.569260 6.301723 3.307400 3.795088 2.618420 1.760847 1.771164 0.000000 6.619991 3.489505 4.357762 4.239164 6.156775 8.175995 2.855415 5.273923 4.657541 2.166672 2.781851 6.131206 6.372364 1.094101 4.724353 2.158646 2.773494 7.196348 6.906122 2.976548 3.907437 8.326232 4.180867 4.895270 4.985785 5.435281 4.664866 2.489506 3.064878 2.354338 3.845252 2.792703 6.722959 5.697231 6.920505 7.120956 6.130801 6.976008 0.000000 7.840962 2.698803 5.090049 4.162204 6.366222 8.301040 2.778896 4.731447 3.678192 2.161883 3.325663 5.680734 5.744946 1.093877 5.044486 2.157838 3.468326 7.415289 7.049020 4.185304 4.413793 8.493977 5.497707 5.676722 6.110937 4.283977 3.526998 3.062838 2.533239 2.866207 4.232051 3.824686 6.488418 5.333620 6.245216 6.668628 5.525078 6.105246 1.760104 0.000000 6.536633 4.484429 5.569648 5.114671 6.799210 8.318801 4.193797 5.756408 4.900098 2.783417 5.097954 7.083455 6.236604 2.165533 5.660215 1.094167 2.141640 8.088856 7.026664 3.403913 2.638118 8.897305 4.568491 4.025930 4.793391 5.669386 4.222004 3.169866 2.524215 4.971854 6.098799 5.236541 7.771907 7.057576 7.639752 7.147726 5.590249 6.640542 3.060030 2.493375 0.000000 6.534050 5.028957 6.175314 5.950469 7.786597 9.525462 4.718291 6.751045 5.839880 3.480007 5.138951 7.882580 7.515835 2.156393 6.477365 1.094235 2.139210 9.003114 8.211689 2.728336 3.326774 9.959509 4.083766 4.511131 4.790744 6.539201 5.404900 3.813130 3.725918 4.705202 6.192665 5.190517 8.584224 7.621870 8.507793 8.406384 7.010107 7.955996 2.481021 2.434430 1.762067 0.000000 9.819891 5.283128 3.538729 3.405634 2.157054 3.320919 4.659301 3.648611 5.100786 5.744005 4.752881 3.200213 4.012710 7.094331 2.852149 8.254882 8.305587 1.076533 3.237886 8.768429 8.193181 2.241680 9.108043 8.549847 8.991606 5.632438 5.759168 5.575465 5.988313 5.788747 4.168819 4.797574 2.245617 3.585421 4.003034 3.397489 4.592532 4.846696 7.172541 7.437838 8.421940 9.176148 0.000000 7.394915 5.592082 3.216132 3.536311 2.140711 2.143185 4.718849 4.039778 5.068208 4.641685 5.684291 5.081117 3.424951 6.116553 2.773192 6.546647 6.265081 3.241946 1.078525 7.099261 5.509681 3.204025 7.269559 5.709222 6.615034 5.975006 4.868719 4.168365 4.317357 6.642394 5.925518 5.533819 4.833205 5.790651 5.749471 3.210776 2.828118 4.390452 6.615103 6.725704 6.354513 7.638283 4.216040 0.000000 4.876292 6.109843 5.751280 6.420364 7.845577 9.619345 5.282893 7.628845 7.136757 4.202511 5.129979 8.608009 8.511349 3.218835 6.502909 2.724173 2.153546 8.983953 8.339480 1.084991 3.388033 9.971927 2.141135 3.872508 3.376894 7.988844 6.933464 3.936460 4.888705 4.800746 6.180074 4.672757 9.069216 8.248525 9.457475 9.189073 8.040807 9.205301 2.685855 4.007058 3.748343 2.582306 9.087861 7.846523 0.000000 4.876150 5.653256 4.973551 5.249871 6.119606 7.200068 4.885257 6.109187 5.806441 3.414854 5.835776 7.554982 6.213197 3.650452 5.259508 2.743269 2.151926 7.500224 5.960414 3.388185 1.084627 8.043083 3.872444 2.142350 3.376280 6.771804 5.083526 3.058485 3.061459 6.098225 6.792867 5.629973 7.968001 7.757686 8.227920 6.883879 5.323190 6.839930 4.319416 4.423745 2.407217 3.626484 8.069960 5.073987 4.289679 0.000000 10.734768 7.429227 5.285627 5.360827 3.241490 2.157899 6.828546 5.324195 6.850389 7.597214 7.252867 5.148296 4.841608 9.090172 4.626888 9.995821 9.877125 2.198381 3.175681 10.474845 9.400763 1.078456 10.624197 9.555187 10.170924 7.349048 7.232048 7.297227 7.548415 8.320101 6.823180 7.214495 4.188370 5.896909 5.592724 3.820013 5.215942 5.541157 9.341749 9.504833 9.966084 11.022940 2.756968 4.193903 11.005696 9.107719 0.000000 2.873541 7.907691 6.189666 7.571592 8.352631 9.817681 6.788333 8.956490 8.809654 5.728190 6.565667 9.945297 9.662997 5.247609 7.216491 4.683037 3.417846 9.456152 8.646030 2.157312 3.870686 10.269468 1.082841 3.406171 2.154323 9.781767 8.592698 5.027999 6.368463 6.528364 7.523424 5.778347 10.178270 9.692997 10.900473 10.145090 9.096215 10.513064 4.750187 6.215029 5.520933 4.802676 9.661899 8.111288 2.472399 4.955270 11.252891 0.000000 2.872227 7.559465 5.471585 6.605273 6.752349 7.455798 6.482507 7.699880 7.768624 5.176556 7.131199 9.046527 7.710621 5.523575 6.116133 4.694774 3.417222 8.055216 6.375296 3.870308 2.158661 8.403326 3.406484 1.082768 2.152731 8.813523 7.180275 4.372763 5.098920 7.535485 8.034636 6.577249 9.207520 9.277282 9.849731 8.110495 6.807292 8.513787 5.833627 6.492348 4.713334 5.437918 8.707834 5.466352 4.955263 2.473367 9.399144 4.298578 0.000000 C19H24ClN3O2 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970231 0.1152377 0.0922049 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= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.30D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77211659892 -1513.77211660 1 1.508081829824e+03 -8.321135738573e+03 2.910993335935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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 5.0923 243.48 0.0081 0.000 93 98 0.19323 94 97 -0.12475 94 98 0.27060 95 97 0.45968 95 98 0.16583 96 97 -0.33321 96 98 -0.12220 -1513.58497912 2 Singlet-A 5.3426 232.07 0.0057 0.000 91 99 -0.11066 95 99 0.37838 96 99 0.55448 3 Singlet-A 5.5905 221.78 0.1719 0.000 93 97 -0.12134 94 97 -0.22086 95 97 -0.12739 95 98 0.45373 96 97 0.22867 96 98 -0.38273 4 Singlet-A 5.6205 220.59 0.0043 0.000 95 97 0.43463 96 97 0.54596 5 Singlet-A 5.7044 217.35 0.0005 0.000 95 98 0.43606 96 98 0.54166 6 Singlet-A 5.7918 214.07 0.0031 0.000 95 99 0.55428 95 101 -0.13742 96 99 -0.35525 96 101 0.10143 7 Singlet-A 5.8123 213.31 0.0025 0.000 95 99 0.18180 95 101 0.36067 95 102 0.36642 96 99 -0.11362 96 101 -0.26185 96 102 -0.26204 8 Singlet-A 5.8920 210.43 0.0047 0.000 89 99 -0.22230 91 99 0.57681 91 100 0.10446 92 99 -0.18736 96 99 0.17454 9 Singlet-A 6.0510 204.90 0.0014 0.000 95 100 0.13569 95 101 -0.26925 95 102 0.37008 95 103 -0.20269 96 100 -0.22811 96 101 0.25112 96 102 -0.29222 10 Singlet-A 6.0787 203.96 0.0505 0.000 95 100 0.33307 95 101 -0.19669 95 102 0.14144 96 100 0.42878 96 101 -0.12663 96 103 0.20223 96 105 0.10157 PT76207.800S Thu Dec 2 18:11:34 2021 GINC-CIBELES2-330 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF296 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7721166 RMSD=5.727e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0339141018 0.3985720045 0.0249192211 0 2.9869917374 1.5485592554 0.4773853539 0 0.0931224104 -1.4077940876 1.0099369139 0 2.0639569889 -0.5396835814 0.2504926014 0 1.5295020619 -2.8214080988 -0.0894554134 0 1.4158736534 -4.594234739 -1.4167301475 0 1.7725054794 0.8514869845 0.7686806975 0 3.4094740821 -0.5714211446 -0.42914026 0 3.5785846927 0.934766139 -0.6683451738 0 0.6011427392 1.4569439077 -0.0201449445 0 1.597888291 0.87975033 2.2801725178 0 4.4846662151 -1.0740537433 0.5410241166 0 3.4525729113 -1.3193950331 -1.7608263995 0 0.2590612998 2.8943507329 0.3787898084 0 1.1790992761 -1.5214442416 0.4447967161 0 -0.8407456349 3.5008581188 -0.516376657 0 -2.1530032473 2.7591135646 -0.4119664951 0 2.3052883948 -3.8014141125 0.5051864339 0 1.0093978916 -3.3553449566 -1.2342140578 0 -2.968950002 2.918680421 0.7149208747 0 -2.5609283058 1.8584353479 -1.401091848 0 2.2254513167 -4.8805271746 -0.3303795888 0 -4.1565588473 2.2046527248 0.858602363 0 -3.7457435059 1.1322055025 -1.2789448947 0 -4.5280797008 1.3156468184 -0.1452568541 0 4.6254633906 1.2303767976 -0.7134556922 0 3.0695831759 1.2468852496 -1.5865228619 0 -0.2701535488 0.8159141896 0.1147937492 0 0.8578902194 1.4256339803 -1.0833857727 0 1.6731748668 1.9124498974 2.623545425 0 2.3880084687 0.2950418516 2.7538967702 0 0.6273616124 0.4833761483 2.5727704943 0 4.3226071708 -2.1186767507 0.8036112198 0 4.4902099818 -0.4781963195 1.4557397724 0 5.4639185356 -0.9906815864 0.0627643705 0 3.5375922525 -2.3974194911 -1.6284105898 0 2.5748323981 -1.0970119205 -2.3698567605 0 4.341048731 -0.9830547881 -2.3026595054 0 -0.0770022621 2.9273437707 1.4194772544 0 1.1528388274 3.5211492929 0.3091380199 0 -0.5011799206 3.4994554402 -1.5565177634 0 -0.9902411438 4.5449733071 -0.2251310305 0 2.8027151068 -3.6416625038 1.446446245 0 0.3608047791 -2.7878679337 -1.8826829764 0 -2.6732700246 3.61094567 1.4962960988 0 -1.9444081026 1.7145820085 -2.2817868922 0 2.6965784598 -5.8431129768 -0.2098218568 0 -4.7801528959 2.3391370522 1.7335817127 0 -4.049710466 0.4370175299 -2.0514112949 Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF296/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 oxpoconazole CONF296 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 49 35 16 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1199 A 1199 1731 1349 96 96 2388.3381620065 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0614421430 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.105160 0.000000 6.463265 4.171105 0.000000 8.155165 2.294391 2.283541 0.000000 8.221108 4.641357 2.295682 2.368010 0.000000 9.083271 6.617402 4.218031 4.431594 2.217540 0.000000 7.854839 1.430294 2.825400 1.512884 3.779630 5.878698 0.000000 9.503927 2.344056 3.710613 1.507755 2.951630 4.597043 2.477723 0.000000 9.652370 1.428084 4.522462 2.304856 4.317719 5.983916 2.309524 1.534411 0.000000 6.719089 2.438894 3.086402 2.489898 4.378464 6.263465 1.536527 3.488304 3.091601 0.000000 7.972585 2.372120 3.018390 2.520241 4.395269 6.607929 1.521807 3.567649 3.552456 2.572570 0.000000 10.633698 3.020791 4.429099 2.495955 3.490522 5.063789 3.333969 1.532937 2.513745 4.669327 3.895571 0.000000 9.804781 3.667631 4.355554 2.565465 2.957655 3.871837 3.732795 1.527976 2.508114 4.343810 4.960420 2.534546 0.000000 6.779062 3.043432 4.351360 3.881585 5.873940 7.787234 2.572124 4.752834 3.994459 1.530460 3.076740 5.799163 5.703694 0.000000 7.475983 3.562928 1.229490 1.335882 1.448487 3.600470 2.467354 2.576991 3.609652 3.069365 3.051184 3.337093 3.174001 4.511105 0.000000 6.073399 4.410284 5.224616 5.035014 6.765455 8.451834 3.936956 5.886887 5.112573 2.550073 4.542888 7.099854 6.573894 1.542320 5.497922 0.000000 4.563386 5.354992 4.942672 5.394782 6.693809 8.235178 4.521348 6.483356 6.020388 3.071562 4.984858 7.723990 7.062304 2.541976 5.491824 1.510995 0.000000 9.349483 5.393302 3.298161 3.280548 1.384144 2.261280 4.690712 3.539074 5.042803 5.552514 5.056114 3.491342 3.551267 7.002592 2.543661 8.016502 7.984864 0.000000 8.079948 5.557763 3.109458 3.353267 1.366041 1.316580 4.721372 3.762810 5.032493 4.979835 5.534733 4.520315 3.223588 6.497960 2.492201 7.137636 6.932783 2.214458 0.000000 4.027537 6.116118 5.308644 6.124225 7.337009 8.956255 5.172773 7.360297 6.979939 3.927156 5.240540 8.457456 8.082485 3.245556 6.082268 2.526713 1.400395 8.545247 7.680480 0.000000 4.028193 5.865502 4.850289 5.465187 6.352397 7.579720 4.949799 6.518788 6.251696 3.473745 5.639618 7.874751 6.811036 3.491911 5.368305 2.537578 1.398568 7.703756 6.321280 2.401689 0.000000 9.808784 6.524230 4.289889 4.382513 2.186861 1.384752 5.853980 4.469906 5.980203 6.549669 6.355282 4.511390 4.029103 8.050984 3.602664 8.926577 8.805773 1.367125 2.149857 9.428791 8.334835 0.000000 2.735218 7.183739 5.579647 6.826126 7.647966 9.080419 6.082183 8.161478 7.986027 4.895609 6.073705 9.247786 8.785170 4.494842 6.521064 3.816456 2.436392 8.829112 7.872774 1.393160 2.787852 9.609553 0.000000 2.733863 6.970493 5.140765 6.235945 6.698818 7.710603 5.892592 7.404164 7.352387 4.537119 6.425376 8.713180 7.619601 4.678857 5.853821 3.825054 2.436248 8.008665 6.538462 2.787544 1.395033 8.526893 2.426524 0.000000 1.771306 7.544417 5.486995 6.859578 7.335710 8.477849 6.383424 8.163723 8.132447 5.132693 6.603045 9.349398 8.558290 5.067904 6.400714 4.302245 2.792081 8.561677 7.325821 2.395936 2.396127 9.167171 1.391435 1.389586 0.000000 10.717249 2.050349 5.520158 3.259390 5.137248 6.687463 3.237229 2.192246 1.088750 4.089886 4.272114 2.627536 2.995663 4.798674 4.559769 5.922277 6.955253 5.673378 5.863102 7.909851 7.246484 6.576470 8.974658 8.390859 9.171558 0.000000 9.283859 2.087474 4.759017 2.752769 4.600443 6.073077 2.717671 2.182040 1.095240 2.931017 4.153554 3.451909 2.600549 3.804685 3.919673 4.638564 5.562538 5.517673 5.054603 6.674985 5.666660 6.311548 7.688503 6.823227 7.733463 1.784175 0.000000 5.779549 3.358160 2.424485 2.702616 4.063323 5.870091 2.145062 3.969915 3.929404 1.090085 2.860511 5.134390 4.683609 2.160940 2.769924 2.816536 2.756560 5.301418 4.566889 3.473511 2.938096 6.235035 4.193566 3.757961 4.295031 4.982453 3.772805 0.000000 7.055506 2.642762 3.604883 2.663888 4.413199 6.054856 2.143902 3.305578 2.795602 1.094249 3.486992 4.694747 3.837511 2.157240 3.335234 2.741062 3.360722 5.651598 4.785756 4.484172 3.460719 6.496531 5.433497 4.617119 5.468167 3.790723 2.275233 1.754957 0.000000 8.273083 2.542545 4.015510 3.434683 5.458061 7.663353 2.139166 4.301539 3.927212 2.888916 1.090890 4.600063 5.730078 2.828917 4.096668 4.324575 4.956895 6.126602 6.562970 5.119050 5.841939 7.428002 6.098049 6.723309 6.817477 4.507417 4.485266 3.357492 3.826620 0.000000 8.853633 2.666944 3.347768 2.658723 4.305107 6.499554 2.151641 3.453386 3.679464 3.498316 1.091141 3.341736 4.911459 4.114603 3.176952 5.603285 6.059301 4.673809 5.579509 6.303801 6.648316 6.027081 7.076024 7.388340 7.568289 4.231263 4.495530 3.781798 4.283017 1.773129 0.000000 7.132414 3.330632 2.510853 2.916064 4.338537 6.505382 2.168317 4.226608 4.406620 2.769789 1.088415 4.629512 5.478309 3.280548 2.975230 4.561071 4.670981 5.044776 5.419858 4.723957 5.277079 6.305048 5.365357 5.863509 5.887183 5.228968 4.883351 2.637758 3.782654 1.771597 1.779931 0.000000 10.686460 3.916492 4.293771 2.810811 3.015433 4.416719 3.914858 2.178873 3.470409 5.226178 4.312179 1.089244 2.823500 6.467095 3.219794 7.744789 8.197804 2.643906 4.081597 8.862823 8.249921 3.648536 9.517902 8.944471 9.540943 3.689088 4.313910 5.493609 5.303504 5.155738 3.656819 4.853395 0.000000 10.657071 2.706396 4.516334 2.709816 4.079713 5.885949 3.102584 2.174731 2.709107 4.587793 3.299884 1.091687 3.482902 5.516930 3.615775 6.938386 7.622387 4.089158 5.256414 8.229620 7.958636 5.263067 9.073085 8.826258 9.333307 2.764584 3.774844 5.112135 4.823430 3.874874 2.588892 4.134486 1.773285 0.000000 11.581520 3.571389 5.469604 3.434877 4.342161 5.617933 4.185503 2.153716 2.792195 5.444661 4.833384 1.092986 2.734785 6.502606 4.334436 7.762611 8.503166 4.251223 5.207354 9.317816 8.640516 5.076724 10.168437 9.545926 10.256825 2.497724 3.668746 6.012161 5.326137 5.418072 4.284449 5.644932 1.767433 1.775142 0.000000 10.107661 4.506472 4.450237 3.025403 2.565263 3.061453 4.406469 2.188363 3.467977 5.105426 5.457043 2.711954 1.089449 6.540677 3.260063 7.429411 7.775117 2.835844 2.732175 8.722798 7.440156 3.093933 9.303992 8.101071 9.002315 3.896346 3.674472 5.278561 4.700382 6.334837 5.270248 5.866715 2.570735 3.755380 2.923990 0.000000 9.059925 3.908415 4.204578 2.727240 3.044091 3.805549 3.780317 2.176983 2.833864 3.992404 5.146337 3.481554 1.091238 5.371111 3.170250 6.020130 6.407454 3.956301 2.973271 7.508339 6.004100 4.312368 8.163061 6.790374 7.824393 3.516460 2.520366 4.233996 3.311592 5.899484 5.312774 5.542548 3.764228 4.322822 3.778329 1.779806 0.000000 10.722237 3.996397 5.403571 3.449683 4.022761 4.730977 4.404099 2.132451 2.632560 5.015014 5.656617 2.848762 1.093662 6.235949 4.223305 7.081474 7.729894 4.468945 4.227202 8.818470 7.518256 4.853445 9.610639 8.421314 9.412750 2.739661 2.664978 5.508499 4.406904 6.306266 5.569260 6.301723 3.307400 3.795088 2.618420 1.760847 1.771164 0.000000 6.619991 3.489505 4.357762 4.239164 6.156775 8.175995 2.855415 5.273923 4.657541 2.166672 2.781851 6.131206 6.372364 1.094101 4.724353 2.158646 2.773494 7.196348 6.906122 2.976548 3.907437 8.326232 4.180867 4.895270 4.985785 5.435281 4.664866 2.489506 3.064878 2.354338 3.845252 2.792703 6.722959 5.697231 6.920505 7.120956 6.130801 6.976008 0.000000 7.840962 2.698803 5.090049 4.162204 6.366222 8.301040 2.778896 4.731447 3.678192 2.161883 3.325663 5.680734 5.744946 1.093877 5.044486 2.157838 3.468326 7.415289 7.049020 4.185304 4.413793 8.493977 5.497707 5.676722 6.110937 4.283977 3.526998 3.062838 2.533239 2.866207 4.232051 3.824686 6.488418 5.333620 6.245216 6.668628 5.525078 6.105246 1.760104 0.000000 6.536633 4.484429 5.569648 5.114671 6.799210 8.318801 4.193797 5.756408 4.900098 2.783417 5.097954 7.083455 6.236604 2.165533 5.660215 1.094167 2.141640 8.088856 7.026664 3.403913 2.638118 8.897305 4.568491 4.025930 4.793391 5.669386 4.222004 3.169866 2.524215 4.971854 6.098799 5.236541 7.771907 7.057576 7.639752 7.147726 5.590249 6.640542 3.060030 2.493375 0.000000 6.534050 5.028957 6.175314 5.950469 7.786597 9.525462 4.718291 6.751045 5.839880 3.480007 5.138951 7.882580 7.515835 2.156393 6.477365 1.094235 2.139210 9.003114 8.211689 2.728336 3.326774 9.959509 4.083766 4.511131 4.790744 6.539201 5.404900 3.813130 3.725918 4.705202 6.192665 5.190517 8.584224 7.621870 8.507793 8.406384 7.010107 7.955996 2.481021 2.434430 1.762067 0.000000 9.819891 5.283128 3.538729 3.405634 2.157054 3.320919 4.659301 3.648611 5.100786 5.744005 4.752881 3.200213 4.012710 7.094331 2.852149 8.254882 8.305587 1.076533 3.237886 8.768429 8.193181 2.241680 9.108043 8.549847 8.991606 5.632438 5.759168 5.575465 5.988313 5.788747 4.168819 4.797574 2.245617 3.585421 4.003034 3.397489 4.592532 4.846696 7.172541 7.437838 8.421940 9.176148 0.000000 7.394915 5.592082 3.216132 3.536311 2.140711 2.143185 4.718849 4.039778 5.068208 4.641685 5.684291 5.081117 3.424951 6.116553 2.773192 6.546647 6.265081 3.241946 1.078525 7.099261 5.509681 3.204025 7.269559 5.709222 6.615034 5.975006 4.868719 4.168365 4.317357 6.642394 5.925518 5.533819 4.833205 5.790651 5.749471 3.210776 2.828118 4.390452 6.615103 6.725704 6.354513 7.638283 4.216040 0.000000 4.876292 6.109843 5.751280 6.420364 7.845577 9.619345 5.282893 7.628845 7.136757 4.202511 5.129979 8.608009 8.511349 3.218835 6.502909 2.724173 2.153546 8.983953 8.339480 1.084991 3.388033 9.971927 2.141135 3.872508 3.376894 7.988844 6.933464 3.936460 4.888705 4.800746 6.180074 4.672757 9.069216 8.248525 9.457475 9.189073 8.040807 9.205301 2.685855 4.007058 3.748343 2.582306 9.087861 7.846523 0.000000 4.876150 5.653256 4.973551 5.249871 6.119606 7.200068 4.885257 6.109187 5.806441 3.414854 5.835776 7.554982 6.213197 3.650452 5.259508 2.743269 2.151926 7.500224 5.960414 3.388185 1.084627 8.043083 3.872444 2.142350 3.376280 6.771804 5.083526 3.058485 3.061459 6.098225 6.792867 5.629973 7.968001 7.757686 8.227920 6.883879 5.323190 6.839930 4.319416 4.423745 2.407217 3.626484 8.069960 5.073987 4.289679 0.000000 10.734768 7.429227 5.285627 5.360827 3.241490 2.157899 6.828546 5.324195 6.850389 7.597214 7.252867 5.148296 4.841608 9.090172 4.626888 9.995821 9.877125 2.198381 3.175681 10.474845 9.400763 1.078456 10.624197 9.555187 10.170924 7.349048 7.232048 7.297227 7.548415 8.320101 6.823180 7.214495 4.188370 5.896909 5.592724 3.820013 5.215942 5.541157 9.341749 9.504833 9.966084 11.022940 2.756968 4.193903 11.005696 9.107719 0.000000 2.873541 7.907691 6.189666 7.571592 8.352631 9.817681 6.788333 8.956490 8.809654 5.728190 6.565667 9.945297 9.662997 5.247609 7.216491 4.683037 3.417846 9.456152 8.646030 2.157312 3.870686 10.269468 1.082841 3.406171 2.154323 9.781767 8.592698 5.027999 6.368463 6.528364 7.523424 5.778347 10.178270 9.692997 10.900473 10.145090 9.096215 10.513064 4.750187 6.215029 5.520933 4.802676 9.661899 8.111288 2.472399 4.955270 11.252891 0.000000 2.872227 7.559465 5.471585 6.605273 6.752349 7.455798 6.482507 7.699880 7.768624 5.176556 7.131199 9.046527 7.710621 5.523575 6.116133 4.694774 3.417222 8.055216 6.375296 3.870308 2.158661 8.403326 3.406484 1.082768 2.152731 8.813523 7.180275 4.372763 5.098920 7.535485 8.034636 6.577249 9.207520 9.277282 9.849731 8.110495 6.807292 8.513787 5.833627 6.492348 4.713334 5.437918 8.707834 5.466352 4.955263 2.473367 9.399144 4.298578 0.000000 C19H24ClN3O2 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970231 0.1152377 0.0922049 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= 1199 RedAO= T EigKep= 1.16D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 9.93D-07 NBFU= 1197 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= 1319 1319 1319 1319 1319 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77848859435 -1513.84633921137 -0.067850617021 -1513.84629444592 0.000044765448 -1513.84665789651 -0.000363450590 -1513.84670191921 -0.000044022694 -1513.84670646236 -0.000004543153 -1513.84670703673 -0.000000574365 -1513.84670707414 -0.000000037411 -1513.84670708021 -0.000000006070 -1513.84670708036 -0.000000000153 -1513.84670708023 0.000000000125 -1513.84670708009 0.000000000141 -1513.84670708 12 1.507766270745e+03 -8.321237441113e+03 2.911336007073e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 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. PT63056.200S Thu Dec 2 18:59:03 2021 GINC-CIBELES2-330 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF296 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8467071 RMSD=2.385e-09 Dipole=3.1550754,2.3487986,-0.2652657 Quadrupole=2.1014526,-9.9386636,7.837211,-5.2632279,-0.1771113,-6.5988279 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0339141018 0.3985720045 0.0249192211 0 2.9869917374 1.5485592554 0.4773853539 0 0.0931224104 -1.4077940876 1.0099369139 0 2.0639569889 -0.5396835814 0.2504926014 0 1.5295020619 -2.8214080988 -0.0894554134 0 1.4158736534 -4.594234739 -1.4167301475 0 1.7725054794 0.8514869845 0.7686806975 0 3.4094740821 -0.5714211446 -0.42914026 0 3.5785846927 0.934766139 -0.6683451738 0 0.6011427392 1.4569439077 -0.0201449445 0 1.597888291 0.87975033 2.2801725178 0 4.4846662151 -1.0740537433 0.5410241166 0 3.4525729113 -1.3193950331 -1.7608263995 0 0.2590612998 2.8943507329 0.3787898084 0 1.1790992761 -1.5214442416 0.4447967161 0 -0.8407456349 3.5008581188 -0.516376657 0 -2.1530032473 2.7591135646 -0.4119664951 0 2.3052883948 -3.8014141125 0.5051864339 0 1.0093978916 -3.3553449566 -1.2342140578 0 -2.968950002 2.918680421 0.7149208747 0 -2.5609283058 1.8584353479 -1.401091848 0 2.2254513167 -4.8805271746 -0.3303795888 0 -4.1565588473 2.2046527248 0.858602363 0 -3.7457435059 1.1322055025 -1.2789448947 0 -4.5280797008 1.3156468184 -0.1452568541 0 4.6254633906 1.2303767976 -0.7134556922 0 3.0695831759 1.2468852496 -1.5865228619 0 -0.2701535488 0.8159141896 0.1147937492 0 0.8578902194 1.4256339803 -1.0833857727 0 1.6731748668 1.9124498974 2.623545425 0 2.3880084687 0.2950418516 2.7538967702 0 0.6273616124 0.4833761483 2.5727704943 0 4.3226071708 -2.1186767507 0.8036112198 0 4.4902099818 -0.4781963195 1.4557397724 0 5.4639185356 -0.9906815864 0.0627643705 0 3.5375922525 -2.3974194911 -1.6284105898 0 2.5748323981 -1.0970119205 -2.3698567605 0 4.341048731 -0.9830547881 -2.3026595054 0 -0.0770022621 2.9273437707 1.4194772544 0 1.1528388274 3.5211492929 0.3091380199 0 -0.5011799206 3.4994554402 -1.5565177634 0 -0.9902411438 4.5449733071 -0.2251310305 0 2.8027151068 -3.6416625038 1.446446245 0 0.3608047791 -2.7878679337 -1.8826829764 0 -2.6732700246 3.61094567 1.4962960988 0 -1.9444081026 1.7145820085 -2.2817868922 0 2.6965784598 -5.8431129768 -0.2098218568 0 -4.7801528959 2.3391370522 1.7335817127 0 -4.049710466 0.4370175299 -2.0514112949