Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization oxpoconazole CONF12 water EM64L-G16RevC.01 1-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-2927416/Gau-17020.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927416/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF12/opt-b3 #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 CONF12 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 1.735 1.4077 1.4083 1.2137 1.493 1.4912 1.3397 1.4249 1.3729 1.359 1.3017 1.371 1.5225 1.529 1.5325 1.5222 1.5254 1.097 1.0894 1.526 1.0933 1.0895 1.0907 1.0906 1.086 1.0913 1.0887 1.0907 1.0899 1.0909 1.0862 1.5339 1.0912 1.0926 1.5028 1.0923 1.0928 1.3936 1.3914 1.359 1.0746 1.0787 1.3855 1.0841 1.3878 1.0835 1.0781 1.3853 1.0815 1.3839 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 106.7492 110.3489 119.3905 128.1399 129.2633 123.4069 106.9522 105.4395 101.7709 108.7081 109.9057 112.6149 112.5345 110.8706 98.7158 113.992 113.8257 109.9041 108.8189 110.8181 104.478 111.7187 109.1471 111.3597 112.1358 108.0093 115.5701 107.4111 107.4381 109.805 110.6227 105.462 108.6618 112.4881 112.0587 107.9962 107.6765 107.7759 108.4828 113.0837 111.8838 106.7551 107.504 108.8562 112.1688 108.7365 112.769 107.5865 108.5419 106.7729 112.3348 110.3112 110.6452 109.185 107.8873 106.263 125.6928 117.7312 116.5738 111.1872 108.7983 110.0252 109.7886 110.2563 106.6697 119.998 121.8826 118.0039 105.263 122.9491 131.6817 111.7438 122.1252 126.1038 121.5286 119.7316 118.7392 121.3895 119.8534 118.7556 110.5809 122.0203 127.3929 118.9912 120.3063 120.6999 119.1043 120.1629 120.732 119.3843 119.6474 120.9679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -36.3123 -155.3427 83.1468 44.6654 -75.8495 164.7714 14.728 130.9425 -102.8526 179.5005 -64.2851 61.9199 10.0612 126.499 -105.0544 -153.0228 -36.5851 91.8616 -5.6533 174.9001 156.1 -23.3465 118.6581 -61.8497 -53.3372 126.155 -173.8528 2.7976 -0.8331 175.8173 174.9904 -6.7982 1.4622 179.6736 -1.4284 -179.5536 0.8718 -178.3036 55.6182 -67.3171 179.6436 -56.3681 -179.3034 67.6573 176.5369 53.6016 -59.4378 52.5086 -67.013 171.3681 165.1611 45.6396 -75.9794 -67.6997 172.7788 51.1599 -31.7493 89.0049 -149.8318 -151.2873 -30.5331 90.6301 87.1977 -152.0481 -30.8848 -160.5874 81.1913 -42.1617 -50.8599 -169.0812 67.5658 69.4517 -48.7695 -172.1225 51.9203 170.784 -70.9966 -57.0754 61.7883 -179.9923 -178.031 -59.1674 59.052 152.0413 -85.893 31.4015 -86.2986 35.7671 153.0616 29.6958 151.7615 -90.944 -67.9317 171.0377 54.5132 169.3651 48.3345 -68.19 54.2858 -66.7449 176.7307 -74.0437 101.9699 46.404 -137.5824 163.6451 -20.3413 175.1762 -4.5565 -0.9902 179.2771 -174.9945 4.5463 1.0954 -179.3638 -0.0054 179.1147 -176.2412 2.8789 -0.0116 -179.4372 179.7237 0.2981 -0.1982 179.4647 -179.7439 -0.081 -179.2679 0.9518 0.1555 -179.6249 179.3706 -0.8496 -0.2903 179.4895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2579.9732227988 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= 1.09D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.71D-07 NBFU= 701 Berny optimization. local minimum Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00357 0.00372 0.00433 0.00482 0.00590 0.00675 0.00698 0.00854 0.01357 0.01715 0.01760 0.01904 0.02219 0.02226 0.02247 0.02261 0.02275 0.02280 0.02290 0.02301 0.02342 0.02455 0.02496 0.02751 0.03431 0.03605 0.04332 0.04480 0.04564 0.04731 0.04788 0.04932 0.05176 0.05291 0.05443 0.05532 0.05553 0.05564 0.05686 0.05823 0.05866 0.05920 0.06030 0.06729 0.07711 0.08426 0.08900 0.09046 0.09146 0.09439 0.10636 0.11149 0.12314 0.12706 0.12898 0.14591 0.14821 0.15701 0.15906 0.15921 0.15970 0.15984 0.15998 0.15999 0.16000 0.16003 0.16006 0.16013 0.16030 0.16074 0.16120 0.16321 0.17313 0.18003 0.19348 0.21793 0.22007 0.22622 0.23277 0.23558 0.24000 0.24741 0.24978 0.25316 0.25629 0.26480 0.26786 0.27628 0.28853 0.29540 0.29883 0.30069 0.30213 0.30620 0.31404 0.31681 0.32788 0.33986 0.34158 0.34433 0.34508 0.34561 0.34634 0.34681 0.34684 0.34721 0.34733 0.34758 0.34875 0.34892 0.34940 0.34990 0.35473 0.35511 0.35565 0.35696 0.35786 0.35837 0.36141 0.36167 0.36537 0.36792 0.39929 0.41112 0.41734 0.43203 0.43478 0.45011 0.46977 0.47345 0.47682 0.48151 0.49099 0.50983 0.54294 0.55234 0.62581 0.64554 0.87734 0.95791 -2.22933219e-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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1.87865 1.89201 1.90655 1.93986 1.89059 1.95410 1.89111 1.90362 1.88264 1.96390 1.92252 1.91967 1.91143 1.88136 1.86174 2.19321 2.05212 2.03781 1.94251 1.89635 1.92066 1.91153 1.91904 1.87226 2.09373 2.12456 2.06224 1.83819 2.13002 2.31379 1.94669 2.12509 2.21119 2.12080 2.08713 2.07504 2.11826 2.08767 2.07713 1.92930 2.12601 2.22779 2.07115 2.10652 2.10537 2.07253 2.10592 2.10466 2.07971 2.08221 2.12125 -0.58645 -2.66793 1.47612 0.76878 -1.32715 2.85943 0.19425 2.22357 -1.85169 -3.09351 -1.06419 1.14374 0.23051 2.27126 -1.77818 -2.74679 -0.70604 1.52771 -0.07503 3.07625 2.88931 -0.24260 1.88216 -1.26831 -1.10716 2.02555 -3.02459 0.07083 -0.01503 3.08039 3.03886 -0.12374 0.02200 -3.14061 -0.01905 -3.13836 0.00909 -3.11989 1.04966 -1.09605 -3.08099 -0.90847 -3.05418 1.24407 -3.11270 1.02477 -0.96016 1.06832 -1.01824 -3.12950 3.02644 0.93987 -1.17139 -1.03862 -3.12519 1.04673 -0.58054 1.51116 -2.62594 -2.66638 -0.57468 1.57141 1.47225 -2.71923 -0.57315 -2.79394 1.42129 -0.71945 -0.87639 -2.94434 1.19811 1.24572 -0.82222 -2.96296 0.99003 3.06572 -1.14371 -0.90369 1.17199 -3.03743 -3.03761 -0.96192 1.11184 2.70801 -1.43698 0.61028 -1.46341 0.67478 2.72204 0.58669 2.72488 -1.51104 -1.18313 2.99391 0.94876 2.95564 0.84948 -1.19566 0.93658 -1.16957 3.06847 -1.21964 1.84224 0.87757 -2.34374 2.93072 -0.29059 3.05090 -0.06809 -0.01379 -3.13278 -3.05093 0.07333 0.01233 3.13659 0.00392 3.13197 -3.08452 0.04354 0.00197 -3.12159 3.12111 -0.00245 0.00087 3.12970 -3.12349 0.00534 -3.12339 0.01193 0.00019 3.13550 3.12198 -0.01332 -0.00686 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001252 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.109578e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 1.7711 1.4278 1.4293 1.2285 1.5112 1.5113 1.3389 1.4449 1.3852 1.3678 1.3155 1.3862 1.5288 1.5304 1.5386 1.529 1.5324 1.0946 1.0885 1.5334 1.0938 1.0898 1.092 1.0908 1.0885 1.0935 1.0899 1.0918 1.0905 1.0931 1.0877 1.5437 1.093 1.0918 1.5119 1.0944 1.0941 1.4006 1.398 1.366 1.0751 1.0785 1.3918 1.0848 1.3954 1.0846 1.0784 1.391 1.0825 1.3892 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 24 107.0843 110.4374 119.6332 129.2834 128.4052 123.9797 107.1625 105.4257 101.9045 108.6257 109.9956 112.7908 111.3233 111.7195 98.6574 113.8218 112.5229 110.4102 109.2427 111.43 104.6207 110.9202 108.3261 111.2841 112.1416 109.4385 115.5575 106.6376 107.0003 110.2727 110.3608 106.5583 108.3594 111.0851 110.9082 108.873 108.9 108.6681 108.0582 112.1604 111.2031 107.6384 108.4039 109.2371 111.1456 108.324 111.9606 108.3525 109.0697 107.8667 112.5223 110.1523 109.9901 109.5179 107.7926 106.6703 125.6641 117.5765 116.7573 111.2955 108.6525 110.0462 109.5235 109.953 107.273 119.9616 121.7278 118.1582 105.3204 122.0406 132.5712 111.5372 121.7589 126.6914 121.5128 119.5839 118.8909 121.3671 119.6142 119.0114 110.5401 121.8106 127.6448 118.667 120.695 120.6298 118.7463 120.6611 120.5885 119.158 119.3007 121.5404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -33.6032 -152.8659 84.5723 44.0507 -76.0377 163.8343 11.1304 127.4019 -106.0914 -177.2448 -60.9733 65.5334 13.2084 130.1341 -101.8812 -157.3776 -40.452 87.5328 -4.2904 176.2567 165.5533 -13.8996 107.8172 -72.6842 -63.4473 116.0512 -173.2801 4.077 -0.8541 176.503 174.1032 -7.0998 1.2585 -179.9445 -1.0955 -179.8199 0.5293 -178.7534 60.1358 -62.8037 -176.5318 -52.0574 -174.9968 71.2751 -178.3521 58.7084 -55.0197 61.1988 -58.3545 -179.3207 173.3893 53.836 -67.1302 -59.518 -179.0713 59.9625 -33.2656 86.5793 -150.457 -152.7753 -32.9304 90.0332 84.3505 -155.8046 -32.8409 -160.0808 81.4347 -41.2211 -50.213 -168.6976 68.6467 71.3752 -47.1093 -169.7651 56.7334 175.6622 -65.5205 -51.7694 67.1594 -174.0233 -174.0333 -55.1045 63.7128 155.1561 -82.3337 34.9669 -83.8487 38.6614 155.9621 33.6118 156.1219 -86.5774 -67.7873 171.5391 54.3606 169.3459 48.6723 -68.5062 53.6625 -67.0111 175.8103 -69.883 105.5471 50.2772 -134.2926 167.9152 -16.6547 174.8005 -3.9036 -0.7912 -179.4952 -174.8028 4.2042 0.7068 179.7137 0.2149 179.4451 -176.7427 2.4876 0.1139 -178.8535 178.8267 -0.1407 0.0502 179.3186 -178.9625 0.3058 -178.958 0.6827 0.0101 179.6508 178.8768 -0.7634 -0.3921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0699818120 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 8.300230 0.000000 4.724982 4.124367 0.000000 6.357761 2.251270 2.272674 0.000000 4.822853 4.585497 2.261136 2.352203 0.000000 4.972873 6.651030 4.086165 4.472032 2.202726 0.000000 7.105183 1.407717 2.800520 1.493000 3.736508 5.888201 0.000000 7.461300 2.326182 3.643406 1.491202 2.941708 4.675993 2.449715 0.000000 8.639146 1.408320 4.419185 2.294529 4.321801 6.128365 2.260019 1.532511 0.000000 6.661767 2.382120 3.093180 2.509015 4.339419 6.533333 1.522484 3.640011 3.568145 0.000000 7.604551 2.405220 2.975300 2.513266 4.393445 6.369726 1.528977 3.402160 2.978417 2.512838 0.000000 7.807269 3.620030 4.106593 2.527155 2.989895 4.102691 3.622480 1.522155 2.500775 4.944049 4.118565 0.000000 7.640246 3.065962 4.591355 2.527502 3.462190 4.982337 3.438051 1.525399 2.486685 4.205771 4.694422 2.508825 0.000000 6.650848 2.920737 3.947535 3.047011 4.589496 6.705510 2.579212 3.873241 4.002968 1.526035 3.910551 5.323846 3.851517 0.000000 5.187503 3.524316 1.213689 1.339673 1.424876 3.554795 2.446822 2.546749 3.571586 3.065824 3.048448 3.052829 3.430111 3.646075 0.000000 6.019961 4.427847 4.445987 4.208084 5.211967 7.171085 3.872039 5.194376 5.499921 2.541798 5.020975 6.562557 5.062878 1.533906 4.410004 0.000000 4.520689 5.086790 3.767662 4.161550 4.486032 6.231606 4.210030 5.316714 5.959117 3.086926 5.228772 6.471449 5.275686 2.505499 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4.035993 3.942547 2.789083 1.088544 4.662868 5.280125 4.224713 2.894794 5.084311 4.992074 5.442786 4.813635 5.550016 4.838593 6.421870 5.924718 5.258694 5.770875 3.757226 4.990711 3.084231 2.496679 1.774103 1.770573 0.000000 9.252413 4.010410 5.286033 3.440506 4.049215 4.881954 4.368968 2.137759 2.650101 5.713839 4.872840 1.093477 2.839463 5.960813 4.170272 7.343048 7.502290 4.511198 4.334303 7.156847 8.262633 4.971210 7.602912 8.664170 8.338200 2.637657 2.807947 6.384472 6.224210 5.671032 4.254019 5.465527 0.000000 7.763134 4.502251 4.343402 3.003264 2.573622 3.159223 4.369506 2.186958 3.476547 5.501984 4.996376 1.089884 2.709881 5.628153 3.198873 6.780388 6.619964 2.919823 2.761792 6.035789 7.350361 3.226102 6.250269 7.541065 7.010488 3.671399 3.930988 6.391314 5.771962 5.979470 4.589498 5.285005 1.762319 0.000000 8.108326 3.878074 3.978473 2.693130 3.103185 4.067544 3.679381 2.176524 2.846060 5.079444 3.803484 1.091775 3.478104 5.669756 3.062099 6.939268 6.852491 4.046827 3.173215 6.591850 7.352678 4.513878 6.845139 7.589572 7.331298 2.533442 3.567430 5.797416 5.324945 4.756354 3.131859 4.140398 1.772423 1.778740 0.000000 8.092235 2.768751 4.746506 2.774699 4.078579 5.826442 3.258436 2.177838 2.689713 3.642609 4.700780 3.480208 1.090510 2.964532 3.743558 4.248768 4.861956 3.946534 5.279505 4.670732 6.013046 5.113238 5.672642 6.833885 6.664396 3.758228 2.675237 4.336109 4.427421 5.247427 4.917515 5.323326 3.782346 3.756429 4.324310 0.000000 9.025452 3.624119 5.561131 3.455632 4.322103 5.567004 4.260203 2.143896 2.774123 5.083498 5.436058 2.709292 1.093122 4.668176 4.379354 5.968910 6.411581 4.164365 5.201178 6.015652 7.504415 4.981406 6.788581 8.152274 7.811416 3.612298 2.463087 5.774865 5.808067 6.089513 5.294199 6.108663 2.584935 2.907903 3.753066 1.770536 0.000000 7.376940 3.953007 4.472946 2.853060 2.998530 4.304955 4.009703 2.185837 3.467903 4.559331 5.284147 2.830278 1.087710 3.996890 3.320311 5.028114 5.137992 2.531105 4.039377 4.497845 6.238146 3.492454 5.133851 6.727401 6.222939 4.311229 3.653560 5.479675 5.030252 6.090932 5.346150 5.677762 3.303957 2.579523 3.775850 1.774092 1.762840 0.000000 7.765217 2.909335 4.778763 3.640782 5.368451 7.493275 3.029861 4.113692 4.014000 2.168137 4.381353 5.635294 3.821068 1.092978 4.417795 2.169095 3.455350 5.477277 6.699004 4.085823 4.456313 6.836568 5.392507 5.684003 6.053123 4.927179 4.260114 2.387633 3.042070 4.468646 5.135620 4.877625 6.137247 6.067862 6.105648 2.867866 4.594098 4.280907 0.000000 6.426622 3.047307 3.552783 2.551308 3.751279 5.814075 2.687238 3.185684 3.741603 2.165222 4.152107 4.573121 2.854636 1.091827 3.029189 2.145951 2.686469 3.747360 5.112734 2.808856 3.837871 5.109199 3.988000 4.778686 4.815966 4.655186 4.207264 3.041828 2.682656 4.649198 4.803861 4.437763 5.267457 4.769169 5.081333 2.211219 3.858764 2.965496 1.752523 0.000000 6.554117 5.090136 5.214304 4.939227 5.800498 7.700678 4.720328 5.685621 6.069841 3.484630 5.986973 7.070276 5.167060 2.158981 5.127982 1.094361 2.142286 5.561455 7.128830 2.752820 3.319249 6.834648 4.108477 4.513353 4.806156 6.979811 6.413363 3.893548 3.691340 6.198235 6.862622 6.099475 7.752491 7.185915 7.555286 4.331361 6.056834 5.127175 2.414139 2.504974 0.000000 6.550686 4.846307 4.854316 4.921733 6.103189 8.163146 4.269119 5.951658 6.072686 2.765252 5.204417 7.350426 5.864891 2.176656 5.092284 1.094082 2.147519 6.247522 7.358276 3.413387 2.644824 7.553020 4.580741 4.036669 4.805780 6.802901 6.578864 2.828195 2.770069 5.204498 6.219289 5.212678 8.087885 7.640711 7.609703 5.076195 6.814195 6.009335 2.560826 3.056388 1.762291 0.000000 5.363755 5.073702 3.667537 3.270288 2.157544 3.319468 4.516916 3.537029 4.950278 4.649836 5.667000 4.028842 3.057430 4.067545 2.862652 4.523913 4.019892 1.075130 3.237648 2.975639 4.989486 2.238086 3.205350 5.146650 4.360344 5.667821 5.450993 5.721588 4.671068 6.563598 5.944279 5.660709 4.857089 3.484983 4.626398 3.378630 3.907722 2.150108 4.770383 3.046811 4.677102 5.572169 0.000000 5.802850 5.783094 3.050914 3.677680 2.141768 2.142257 4.859233 4.179368 5.299421 5.734150 4.847385 3.534480 5.134505 6.309081 2.760477 7.047041 6.315608 3.242816 1.078524 5.805393 6.460258 3.204246 5.429033 6.131215 5.598080 5.183122 6.195777 6.647901 5.403071 5.924275 4.591806 4.454080 4.495195 3.190568 3.024418 5.882613 5.777866 4.826067 7.145309 5.685674 7.741293 7.750851 4.216059 0.000000 4.871757 5.477406 4.193838 4.247921 3.991743 5.474653 4.833114 4.954770 5.961010 4.151454 6.092348 5.957238 4.379609 3.111217 3.932776 2.717109 2.153752 3.367000 5.200380 1.084826 3.387186 4.468318 2.138456 3.870366 3.373850 6.814317 6.440992 5.063423 4.064944 6.719916 6.750012 6.011428 6.779136 5.700671 6.477634 4.034152 5.338426 3.820013 3.852505 2.501197 2.619936 3.756750 2.470691 6.016107 0.000000 4.876525 5.935377 4.153619 5.312072 5.903906 7.736912 4.842779 6.693686 7.036720 3.536102 5.280428 7.815753 6.966280 3.706028 4.924601 2.751689 2.151557 6.275635 6.888098 3.387597 1.084593 7.392566 3.872723 2.142798 3.376214 7.529099 7.814722 3.773648 2.734039 5.417109 6.311736 4.792818 8.744916 7.998667 7.807976 6.475277 8.031310 6.928421 4.529928 4.300752 3.607506 2.409010 5.897300 7.111753 4.289321 0.000000 5.854027 7.352848 5.320958 5.321957 3.242077 2.158797 6.777938 5.311646 6.850055 7.179773 7.624584 4.982417 5.003610 6.793040 4.626692 7.179627 6.409343 2.197394 3.175313 5.181552 7.117086 1.078430 4.723731 6.808825 5.663803 7.322297 7.318851 8.268200 7.052756 8.653372 7.633983 7.476519 5.680767 3.982382 5.438904 5.692161 5.472722 3.998417 7.504307 5.783279 7.312223 8.207615 2.752956 4.193727 4.826376 8.113998 0.000000 2.872126 7.090910 4.263789 5.246626 3.870231 4.522024 6.126982 6.105635 7.367326 5.672321 7.026561 6.636432 5.855598 5.133977 4.316637 4.675827 3.417341 3.228101 4.556482 2.155755 3.870683 3.709047 1.082532 3.405834 2.154333 8.001237 8.030910 6.661896 5.182211 7.827033 7.574245 6.612033 7.602090 6.109636 6.935605 5.896925 6.798761 5.060748 6.068929 4.530295 4.834842 5.533319 2.957822 5.364100 2.468620 4.955163 3.929478 0.000000 2.872967 7.456504 4.227603 6.146277 5.828391 7.100532 6.139833 7.592515 8.269036 5.242548 6.339613 8.352638 7.985027 5.519246 5.241641 4.698233 3.416540 6.208551 6.421395 3.868388 2.158844 6.966118 3.406063 1.082762 2.152428 8.625005 9.177049 5.746048 4.221954 6.745089 7.191263 5.530265 9.405319 8.302772 8.198927 7.781007 9.076145 7.690284 6.524875 5.729580 5.436451 4.723613 6.123786 6.574329 4.953084 2.473668 7.620850 4.298306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2939035 0.1802447 0.1359437 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= 723 723 723 723 723 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 2548.5786953903 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 -0.0683458158 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 2627.3495732630 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 -0.0761321384 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 2570.6494429030 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 -0.0716724432 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 2552.2124852422 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 -0.0688091358 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 2550.6807155958 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 -0.0692885553 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 2546.2503426768 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 -0.0689778812 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 2549.1620349070 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 -0.0690575194 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 2549.7670706913 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 -0.0691784961 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 2549.3703267322 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 -0.0691843446 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 2549.5337010491 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 -0.0692004176 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 2549.4316385738 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 -0.0691986937 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 2549.1619501962 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 -0.0691887086 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 2549.0174169664 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 -0.0691834799 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 2548.9319082653 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 -0.0691762793 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 2548.8070623663 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 -0.0691671564 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 2548.5827495919 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 -0.0691515923 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 2548.4051835223 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 -0.0691404706 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 2548.2837099381 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 -0.0691330377 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= 1.02D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 722 722 722 722 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.05244314957 -1513.32779632303 -0.275353173457 -1513.70198997021 -0.374193647184 -1513.40884072691 0.293149243306 -1513.74684277784 -0.338002050933 -1513.77232531908 -0.025482541244 -1513.77263236115 -0.000307042063 -1513.77263939295 -0.000007031806 -1513.77264132687 -0.000001933917 -1513.77264142541 -0.000000098544 -1513.77264143578 -0.000000010373 -1513.77264143696 -0.000000001177 -1513.77264143702 -0.000000000060 -1513.77264143701 0.000000000017 -1513.77264143721 -0.000000000204 -1513.77264143703 0.000000000182 -1513.77264144 16 1.508767391638e+03 -8.705533754973e+03 3.103080671484e+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. 3.12622125e+00 -1.45638111e+00 1.49902773e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -0.009084158 -0.012129068 0.001787968 0.006526148 0.014030137 -0.001194583 -0.012223219 0.003734189 0.018120415 -0.005185862 -0.002337686 0.000238538 0.000813705 0.002189150 0.000572754 -0.004065798 -0.014951551 -0.001952093 -0.006544932 0.003223423 0.010136225 0.005101539 -0.003241616 -0.005031924 0.012677375 -0.007099119 -0.003760783 -0.001855631 0.002429852 0.003037819 0.002241100 -0.002333876 0.006122123 0.001716392 -0.006190952 0.000165223 -0.001667442 0.002129715 -0.006288808 0.002016923 -0.000083240 -0.003798674 0.009833011 0.000954956 -0.009630445 -0.001071796 0.004520880 -0.000511674 -0.000084690 0.002527180 -0.001029271 -0.002065357 0.007098227 -0.009898735 0.005061598 -0.005191319 0.016121107 0.001590308 0.000711544 -0.004936931 0.000228382 0.003146641 0.004351768 -0.004267160 0.000622741 -0.013316359 -0.000619313 -0.002196512 -0.005059351 -0.002258892 0.000076670 0.005413583 0.004609410 0.005814615 -0.000879380 -0.001554578 0.000660226 0.000695996 -0.000987019 0.000984445 -0.000167869 0.001396216 -0.000171444 0.000191790 0.000073583 -0.001484522 -0.000561977 0.000553724 0.001866025 -0.001101550 0.000198295 -0.000595136 -0.001926266 -0.002377823 -0.000574722 -0.000824068 0.001618264 0.000802847 -0.000927108 -0.001935547 0.000255840 -0.000498294 -0.000992984 0.000740821 0.001527020 -0.000252166 0.001021744 0.001641723 0.001936179 -0.000589511 0.000107220 -0.001138133 -0.000772443 0.000716128 0.001360312 0.000770349 -0.000028866 0.000161046 -0.000763158 0.000615511 -0.000445237 0.000096850 -0.001574211 -0.000083816 0.000260820 0.001423665 0.000305403 0.000118454 0.001347198 0.000220774 0.001097237 0.000282794 0.001085834 0.000044242 -0.000253262 0.000719744 0.000607947 0.000455401 -0.000264526 -0.000088499 -0.000411052 -0.000337325 -0.000928201 -0.000181784 -0.000681862 -0.000815193 0.000673352 0.018120415 0.004507298 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77693110592 -1513.77693545993 -0.000004354005 -1513.77693546807 -0.000000008145 -1513.77693549195 -0.000000023883 -1513.77693549350 -0.000000001546 -1513.77693549372 -0.000000000218 -1513.77693549383 -0.000000000107 -1513.77693549383 -0.000000000008 -1513.77693549372 0.000000000117 -1513.77693549 9 1.508097318777e+03 -8.641635829811e+03 3.071536884524e+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) PT293845.500S Wed Dec 1 22:42:18 2021 3.19372309e+00 -1.79709181e+00 1.43045008e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7769355 6.975E-9 5.617E-6 1.5192788,-11.7370262,10.2177474,-10.5205191,0.664379,-1.4740204 C01 [X(C19H24Cl1N3O2)] 3.1195427 2.1704181 -1.0165297 0.000007961 0.000003607 -0.000000516 -0.000002166 -0.000005365 -0.000002107 0.000002555 0.000003340 0.000010312 0.000007320 0.000011431 -0.000005337 -0.000004772 0.000019177 0.000003871 -0.000012651 -0.000005673 -0.000006378 0.000009639 0.000011694 -0.000001791 -0.000005575 -0.000006705 0.000001283 0.000007085 0.000016604 0.000001310 -0.000003738 0.000002858 -0.000000275 -0.000005587 -0.000002010 0.000010259 0.000004573 -0.000002547 -0.000001473 -0.000002065 0.000000547 -0.000004749 -0.000006118 -0.000002212 -0.000003237 -0.000006584 -0.000015736 -0.000013630 0.000000342 -0.000001997 -0.000001640 0.000001827 0.000000940 0.000004015 0.000005203 -0.000001018 -0.000000325 0.000009750 -0.000005308 0.000016522 -0.000002889 -0.000009194 -0.000003697 -0.000001725 0.000001307 -0.000000220 0.000012309 -0.000009606 -0.000001444 0.000007258 0.000008309 -0.000003593 0.000003206 0.000000245 -0.000002712 -0.000017662 -0.000021077 0.000010282 0.000002576 0.000000739 -0.000003462 0.000000106 0.000003218 0.000000702 0.000001197 -0.000001438 -0.000001091 -0.000001278 -0.000002148 0.000000563 -0.000000193 0.000002830 -0.000001261 0.000001549 0.000003930 -0.000001796 0.000001316 0.000001024 -0.000002071 0.000001501 0.000003795 -0.000000030 0.000001399 0.000001932 0.000000082 0.000001511 0.000003047 0.000000307 -0.000002637 0.000001490 0.000000419 0.000000851 0.000001650 0.000001297 -0.000003058 -0.000000876 -0.000000493 -0.000001740 0.000001348 -0.000000929 0.000001048 -0.000002379 -0.000000938 -0.000003804 -0.000000230 -0.000002375 -0.000002354 -0.000000059 -0.000000727 -0.000007923 0.000000616 0.000002215 0.000002527 0.000002549 0.000001390 -0.000000788 -0.000003063 0.000000407 -0.000001827 -0.000002572 0.000000541 0.000004254 0.000000361 -0.000001182 -0.000001002 -0.000004794 0.000001372 -0.000000728 -0.000002584 0.000002334 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-DEPAZ06 PAULAPLA Optimization oxpoconazole CONF12 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 CONF12 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/CONF12/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 1.7711 1.4278 1.4293 1.2285 1.5112 1.5113 1.3389 1.4449 1.3852 1.3678 1.3155 1.3862 1.5288 1.5304 1.5386 1.529 1.5324 1.0946 1.0885 1.5334 1.0938 1.0898 1.092 1.0908 1.0885 1.0935 1.0899 1.0918 1.0905 1.0931 1.0877 1.5437 1.093 1.0918 1.5119 1.0944 1.0941 1.4006 1.398 1.366 1.0751 1.0785 1.3918 1.0848 1.3954 1.0846 1.0784 1.391 1.0825 1.3892 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 24 107.0843 110.4374 119.6332 129.2834 128.4052 123.9797 107.1625 105.4257 101.9045 108.6257 109.9956 112.7908 111.3233 111.7195 98.6574 113.8218 112.5229 110.4102 109.2427 111.43 104.6207 110.9202 108.3261 111.2841 112.1416 109.4385 115.5575 106.6376 107.0003 110.2727 110.3608 106.5583 108.3594 111.0851 110.9082 108.873 108.9 108.6681 108.0582 112.1604 111.2031 107.6384 108.4039 109.2371 111.1456 108.324 111.9606 108.3525 109.0697 107.8667 112.5223 110.1523 109.9901 109.5179 107.7926 106.6703 125.6641 117.5765 116.7573 111.2955 108.6525 110.0462 109.5235 109.953 107.273 119.9616 121.7278 118.1582 105.3204 122.0406 132.5712 111.5372 121.7589 126.6914 121.5128 119.5839 118.8909 121.3671 119.6142 119.0114 110.5401 121.8106 127.6448 118.667 120.695 120.6298 118.7463 120.6611 120.5885 119.158 119.3007 121.5404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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38.6614 155.9621 33.6118 156.1219 -86.5774 -67.7873 171.5391 54.3606 169.3459 48.6723 -68.5062 53.6625 -67.0111 175.8103 -69.883 105.5471 50.2772 -134.2926 167.9152 -16.6547 174.8005 -3.9036 -0.7912 -179.4952 -174.8028 4.2042 0.7068 179.7137 0.2149 179.4451 -176.7427 2.4876 0.1139 -178.8535 178.8267 -0.1407 0.0502 179.3186 -178.9625 0.3058 -178.958 0.6827 0.0101 179.6508 178.8768 -0.7634 -0.3921 179.9677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00189 0.00297 0.00392 0.00397 0.00419 0.00498 0.00633 0.00676 0.00898 0.01176 0.01503 0.01682 0.01709 0.01718 0.01771 0.02030 0.02102 0.02242 0.02579 0.02593 0.02616 0.02860 0.02879 0.03263 0.03690 0.03798 0.03913 0.03992 0.04197 0.04294 0.04360 0.04417 0.04504 0.04550 0.04586 0.04682 0.04775 0.04843 0.05265 0.05362 0.05472 0.05973 0.06146 0.06531 0.06897 0.06990 0.07572 0.07729 0.08523 0.09031 0.09434 0.09789 0.10147 0.10673 0.11157 0.11267 0.11504 0.11788 0.11818 0.11961 0.12104 0.12277 0.12404 0.12561 0.12785 0.13091 0.14110 0.14314 0.14719 0.14966 0.14978 0.15153 0.15271 0.15553 0.17647 0.18051 0.18101 0.19091 0.19309 0.19796 0.20145 0.20456 0.22378 0.22762 0.23460 0.23693 0.23869 0.24330 0.24713 0.24766 0.25960 0.26458 0.27060 0.27987 0.28584 0.29408 0.29654 0.30607 0.31140 0.32346 0.32553 0.32794 0.33017 0.33210 0.33265 0.33422 0.33543 0.33570 0.33772 0.33834 0.34059 0.34224 0.34275 0.34452 0.34508 0.34885 0.34943 0.35121 0.35438 0.35621 0.35701 0.36013 0.36166 0.36359 0.37121 0.37378 0.37887 0.40287 0.40894 0.41953 0.42980 0.46042 0.46119 0.46238 0.49603 0.50382 0.56983 0.59327 0.75727 0.82563 Angle between quadratic step and forces= 71.56 degrees. 1 2 0.00024252 0.00000010 0.00000003 0.00000001 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 3.34694 2.69824 2.70089 2.32151 2.85585 2.85594 2.53020 2.73043 2.61771 2.58484 2.48595 2.61947 2.88907 2.89212 2.90745 2.88936 2.89574 2.06846 2.05694 2.89776 2.06697 2.05944 2.06357 2.06133 2.05705 2.06637 2.05958 2.06316 2.06077 2.06570 2.05547 2.91715 2.06543 2.06325 2.85710 2.06804 2.06751 2.64669 2.64179 2.58141 2.03170 2.03812 2.63016 2.05002 2.63698 2.04958 2.03794 2.62862 2.04569 2.62513 2.04612 1.86897 1.92750 2.08799 2.25642 2.24109 2.16385 1.87034 1.84002 1.77857 1.89588 1.91979 1.96857 1.94296 1.94987 1.72190 1.98657 1.96389 1.92702 1.90664 1.94482 1.82598 1.93592 1.89065 1.94227 1.95724 1.91006 2.01686 1.86118 1.86751 1.92462 1.92616 1.85979 1.89123 1.93880 1.93571 1.90019 1.90066 1.89662 1.88597 1.95757 1.94086 1.87864 1.89200 1.90655 1.93986 1.89061 1.95408 1.89111 1.90362 1.88263 1.96388 1.92252 1.91969 1.91145 1.88134 1.86175 2.19325 2.05210 2.03780 1.94247 1.89634 1.92067 1.91155 1.91904 1.87227 2.09373 2.12455 2.06225 1.83819 2.13001 2.31380 1.94669 2.12509 2.21118 2.12080 2.08713 2.07504 2.11826 2.08766 2.07714 1.92929 2.12600 2.22782 2.07113 2.10653 2.10539 2.07251 2.10593 2.10467 2.07970 2.08219 2.12128 -0.58649 -2.66801 1.47607 0.76883 -1.32711 2.85945 0.19426 2.22358 -1.85165 -3.09351 -1.06419 1.14377 0.23053 2.27127 -1.77816 -2.74676 -0.70602 1.52774 -0.07488 3.07626 2.88945 -0.24259 1.88177 -1.26858 -1.10736 2.02548 -3.02431 0.07116 -0.01491 3.08056 3.03867 -0.12391 0.02196 -3.14062 -0.01912 -3.13845 0.00924 -3.11984 1.04957 -1.09613 -3.08106 -0.90857 -3.05427 1.24398 -3.11283 1.02466 -0.96027 1.06812 -1.01848 -3.12974 3.02621 0.93962 -1.17164 -1.03878 -3.12538 1.04654 -0.58059 1.51109 -2.62597 -2.66643 -0.57474 1.57138 1.47219 -2.71930 -0.57318 -2.79394 1.42130 -0.71944 -0.87638 -2.94433 1.19811 1.24573 -0.82221 -2.96296 0.99019 3.06588 -1.14355 -0.90355 1.17215 -3.03728 -3.03745 -0.96175 1.11200 2.70798 -1.43699 0.61029 -1.46344 0.67477 2.72205 0.58664 2.72484 -1.51106 -1.18311 2.99392 0.94877 2.95564 0.84949 -1.19566 0.93659 -1.16956 3.06847 -1.21969 1.84214 0.87750 -2.34385 2.93067 -0.29068 3.05084 -0.06813 -0.01381 -3.13278 -3.05088 0.07338 0.01234 3.13660 0.00375 3.13191 -3.08474 0.04342 0.00199 -3.12158 3.12111 -0.00246 0.00088 3.12970 -3.12349 0.00534 -3.12341 0.01192 0.00018 3.13550 3.12199 -0.01332 -0.00684 3.14103 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00000 -0.00004 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00005 0.00000 0.00005 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00003 -0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00007 0.00003 -0.00006 -0.00005 -0.00005 0.00002 0.00001 -0.00001 -0.00011 -0.00012 -0.00014 -0.00006 -0.00005 -0.00003 0.00010 0.00011 0.00012 -0.00001 0.00008 -0.00018 -0.00009 0.00078 0.00069 0.00017 0.00008 -0.00053 -0.00075 -0.00001 -0.00023 0.00046 0.00048 -0.00005 -0.00003 0.00008 0.00006 -0.00008 -0.00002 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00008 0.00008 0.00007 0.00019 0.00022 0.00022 0.00021 0.00024 0.00024 0.00016 0.00019 0.00018 0.00007 0.00010 0.00007 0.00006 0.00009 0.00006 0.00008 0.00011 0.00008 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007 -0.00011 -0.00013 -0.00011 -0.00011 -0.00013 -0.00011 -0.00010 -0.00012 -0.00010 -0.00013 -0.00014 -0.00016 -0.00016 -0.00017 -0.00019 -0.00011 -0.00011 -0.00013 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 0.00004 0.00004 0.00005 0.00012 0.00019 0.00013 0.00020 0.00011 0.00018 0.00010 0.00009 0.00003 0.00002 -0.00008 -0.00009 -0.00001 -0.00002 0.00006 -0.00001 0.00031 0.00024 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 3.34687 2.69821 2.70087 2.32152 2.85587 2.85593 2.53024 2.73037 2.61771 2.58487 2.48597 2.61946 2.88907 2.89214 2.90751 2.88937 2.89576 2.06847 2.05694 2.89777 2.06697 2.05945 2.06357 2.06133 2.05704 2.06637 2.05958 2.06316 2.06077 2.06570 2.05547 2.91713 2.06543 2.06325 2.85710 2.06805 2.06752 2.64670 2.64179 2.58142 2.03170 2.03811 2.63015 2.05002 2.63699 2.04958 2.03794 2.62864 2.04570 2.62514 2.04613 1.86901 1.92750 2.08795 2.25644 2.24124 2.16377 1.87034 1.84002 1.77857 1.89589 1.91980 1.96852 1.94297 1.94989 1.72190 1.98657 1.96391 1.92703 1.90662 1.94482 1.82598 1.93596 1.89064 1.94225 1.95725 1.91004 2.01682 1.86116 1.86750 1.92465 1.92618 1.85981 1.89122 1.93876 1.93572 1.90019 1.90069 1.89664 1.88597 1.95756 1.94085 1.87865 1.89201 1.90656 1.93984 1.89059 1.95410 1.89111 1.90362 1.88265 1.96390 1.92251 1.91967 1.91144 1.88136 1.86174 2.19320 2.05210 2.03785 1.94250 1.89635 1.92067 1.91153 1.91903 1.87226 2.09373 2.12456 2.06224 1.83819 2.13002 2.31378 1.94668 2.12508 2.21121 2.12080 2.08714 2.07503 2.11826 2.08767 2.07712 1.92930 2.12602 2.22778 2.07116 2.10652 2.10536 2.07254 2.10592 2.10466 2.07971 2.08222 2.12123 -0.58647 -2.66794 1.47610 0.76877 -1.32716 2.85940 0.19428 2.22359 -1.85165 -3.09362 -1.06430 1.14364 0.23047 2.27122 -1.77819 -2.74666 -0.70591 1.52786 -0.07490 3.07634 2.88927 -0.24268 1.88254 -1.26789 -1.10720 2.02556 -3.02483 0.07041 -0.01491 3.08033 3.03914 -0.12343 0.02191 -3.14065 -0.01904 -3.13839 0.00915 -3.11986 1.04961 -1.09608 -3.08102 -0.90851 -3.05421 1.24404 -3.11275 1.02474 -0.96020 1.06831 -1.01826 -3.12952 3.02642 0.93985 -1.17141 -1.03863 -3.12520 1.04673 -0.58052 1.51120 -2.62590 -2.66637 -0.57465 1.57144 1.47227 -2.71919 -0.57310 -2.79399 1.42125 -0.71949 -0.87642 -2.94437 1.19807 1.24566 -0.82228 -2.96303 0.99007 3.06575 -1.14366 -0.90366 1.17202 -3.03739 -3.03755 -0.96187 1.11190 2.70785 -1.43713 0.61013 -1.46360 0.67460 2.72186 0.58653 2.72473 -1.51120 -1.18307 2.99396 0.94881 2.95569 0.84953 -1.19561 0.93663 -1.16952 3.06852 -1.21957 1.84233 0.87763 -2.34365 2.93078 -0.29050 3.05094 -0.06805 -0.01378 -3.13277 -3.05096 0.07329 0.01233 3.13658 0.00381 3.13190 -3.08443 0.04366 0.00196 -3.12159 3.12110 -0.00245 0.00086 3.12969 -3.12349 0.00534 -3.12339 0.01192 0.00017 3.13549 3.12199 -0.01331 -0.00684 3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001618 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.631633e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 1.7711 1.4278 1.4293 1.2285 1.5112 1.5113 1.3389 1.4449 1.3852 1.3678 1.3155 1.3862 1.5288 1.5304 1.5386 1.529 1.5324 1.0946 1.0885 1.5334 1.0938 1.0898 1.092 1.0908 1.0885 1.0935 1.0899 1.0918 1.0905 1.0931 1.0877 1.5437 1.093 1.0918 1.5119 1.0944 1.0941 1.4006 1.398 1.366 1.0751 1.0785 1.3918 1.0848 1.3954 1.0846 1.0784 1.391 1.0825 1.3892 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 24 107.0843 110.4374 119.6332 129.2834 128.4052 123.9797 107.1625 105.4257 101.9045 108.6257 109.9956 112.7908 111.3233 111.7195 98.6574 113.8218 112.5229 110.4102 109.2427 111.43 104.6207 110.9202 108.3261 111.2841 112.1416 109.4385 115.5575 106.6376 107.0003 110.2727 110.3608 106.5583 108.3594 111.0851 110.9082 108.873 108.9 108.6681 108.0582 112.1604 111.2031 107.6384 108.4039 109.2371 111.1456 108.324 111.9606 108.3525 109.0697 107.8667 112.5223 110.1523 109.9901 109.5179 107.7926 106.6703 125.6641 117.5765 116.7573 111.2955 108.6525 110.0462 109.5235 109.953 107.273 119.9616 121.7278 118.1582 105.3204 122.0406 132.5712 111.5372 121.7589 126.6914 121.5128 119.5839 118.8909 121.3671 119.6142 119.0114 110.5401 121.8106 127.6448 118.667 120.695 120.6298 118.7463 120.6611 120.5885 119.158 119.3007 121.5404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -33.6032 -152.8659 84.5723 44.0507 -76.0377 163.8343 11.1304 127.4019 -106.0914 -177.2448 -60.9733 65.5334 13.2084 130.1341 -101.8812 -157.3776 -40.452 87.5328 -4.2904 176.2567 165.5533 -13.8996 107.8172 -72.6842 -63.4473 116.0512 -173.2801 4.077 -0.8541 176.503 174.1032 -7.0998 1.2585 -179.9445 -1.0955 -179.8199 0.5293 -178.7534 60.1358 -62.8037 -176.5318 -52.0574 -174.9968 71.2751 -178.3521 58.7084 -55.0197 61.1988 -58.3545 -179.3207 173.3893 53.836 -67.1302 -59.518 -179.0713 59.9625 -33.2656 86.5793 -150.457 -152.7753 -32.9304 90.0332 84.3505 -155.8046 -32.8409 -160.0808 81.4347 -41.2211 -50.213 -168.6976 68.6467 71.3752 -47.1093 -169.7651 56.7334 175.6622 -65.5205 -51.7694 67.1594 -174.0233 -174.0333 -55.1045 63.7128 155.1561 -82.3337 34.9669 -83.8487 38.6614 155.9621 33.6118 156.1219 -86.5774 -67.7873 171.5391 54.3606 169.3459 48.6723 -68.5062 53.6625 -67.0111 175.8103 -69.883 105.5471 50.2772 -134.2926 167.9152 -16.6547 174.8005 -3.9036 -0.7912 -179.4952 -174.8028 4.2042 0.7068 179.7137 0.2149 179.4451 -176.7427 2.4876 0.1139 -178.8535 178.8267 -0.1407 0.0502 179.3186 -178.9625 0.3058 -178.958 0.6827 0.0101 179.6508 178.8768 -0.7634 -0.3921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2548.2837099381 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 -0.0691330377 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.488049 0.000000 4.689289 4.165057 0.000000 6.591337 2.283168 2.284709 0.000000 5.218885 4.633313 2.289168 2.371147 0.000000 5.617562 6.679778 4.161329 4.481306 2.218710 0.000000 7.213673 1.427847 2.821407 1.511248 3.776452 5.922664 0.000000 7.792924 2.349477 3.701121 1.511297 2.963720 4.668285 2.482524 0.000000 8.899391 1.429251 4.491298 2.313263 4.347234 6.111386 2.297947 1.538556 0.000000 6.701761 2.402178 3.055178 2.532031 4.379184 6.594017 1.528831 3.652408 3.597943 0.000000 7.592736 2.423937 3.044385 2.511610 4.422048 6.380370 1.530442 3.448742 3.030686 2.532058 0.000000 8.178444 3.661669 4.230641 2.547235 2.990502 4.029804 3.684099 1.528984 2.519069 4.985209 4.214575 0.000000 8.011920 3.064742 4.561955 2.531074 3.476466 5.013559 3.424926 1.532362 2.503855 4.139949 4.705548 2.529424 0.000000 6.701014 2.980586 3.798002 3.031449 4.538351 6.684282 2.590657 3.837030 4.031408 1.533427 3.932809 5.288891 3.721367 0.000000 5.384449 3.555944 1.228488 1.338922 1.444881 3.593915 2.465269 2.576651 3.606805 3.065476 3.076419 3.111985 3.410332 3.554729 0.000000 6.070004 4.490713 4.327858 4.257572 5.250831 7.264731 3.906064 5.218273 5.555124 2.558866 5.050206 6.589340 4.994374 1.543687 4.390229 0.000000 4.562268 5.198870 3.647085 4.283982 4.625741 6.447298 4.274599 5.446322 6.087894 3.108906 5.245817 6.602753 5.352901 2.522717 3.943458 1.511910 0.000000 5.228135 5.281386 3.368688 3.208249 1.385235 2.261904 4.614968 3.485759 4.984890 4.989794 5.540049 3.602567 3.379593 4.712313 2.548194 5.258459 4.620908 0.000000 5.440676 5.660182 3.014254 3.437331 1.367836 1.315508 4.796873 3.856529 5.184993 5.547613 5.116508 3.341373 4.526963 5.864639 2.483512 6.548217 5.801279 2.215419 0.000000 4.024482 5.608996 3.678906 4.271950 3.974899 5.515047 4.728254 5.262883 6.214161 3.910924 5.802391 6.240239 4.982163 3.166159 3.740231 2.522405 1.400565 3.633076 5.109326 0.000000 4.028470 5.861885 3.651443 4.891249 5.135821 6.865224 4.731584 6.245962 6.812761 3.554177 5.336220 7.296676 6.420933 3.504650 4.346353 2.542290 1.397976 5.374659 6.124455 2.400806 0.000000 5.467164 6.476503 4.309680 4.359503 2.187426 1.386164 5.822542 4.469886 5.999606 6.299954 6.590472 4.154320 4.398391 6.077222 3.601409 6.565632 5.805336 1.366023 2.149901 4.706998 6.446630 0.000000 2.733574 6.547834 3.723585 4.854331 3.899951 4.996638 5.508684 5.900537 7.009927 4.871236 6.371180 6.609723 5.767260 4.406695 3.968400 3.812056 2.436503 3.551204 4.744013 1.391821 2.788201 4.308849 0.000000 2.734010 6.770792 3.696894 5.414806 5.089440 6.469306 5.514078 6.802794 7.553699 4.589283 5.947505 7.626673 7.061811 4.660849 4.551013 3.827288 2.435650 5.335327 5.833441 2.785639 1.395429 6.178103 2.426159 0.000000 1.771122 7.056196 3.714396 5.377026 4.490698 5.537249 5.842347 6.626055 7.622164 5.136277 6.417961 7.288492 6.752541 5.005656 4.355275 4.300124 2.791298 4.492012 5.138184 2.393648 2.396148 5.152679 1.391003 1.389159 0.000000 9.280271 2.087603 4.690911 2.787622 4.679763 6.292305 2.692653 2.188122 1.094582 4.154311 2.840016 2.595518 3.432671 4.872538 3.922426 6.363543 6.796644 5.523925 5.283814 6.962037 7.360500 6.414264 7.638475 8.009635 8.118687 0.000000 9.773418 2.050824 5.502601 3.256692 5.152041 6.798683 3.231071 2.194161 1.088488 4.340582 4.031940 3.038433 2.584533 4.516580 4.556154 6.052470 6.745182 5.590406 6.001397 6.835856 7.593437 6.570762 7.722867 8.410420 8.447592 1.782113 0.000000 7.530636 2.629426 3.962682 3.441071 5.428792 7.639661 2.119267 4.416910 4.005830 1.093796 2.715177 5.759062 4.931239 2.170274 4.071687 3.006847 3.801259 6.076459 6.550361 4.801366 4.081247 7.383957 5.800568 5.216527 5.954537 4.465715 4.649475 0.000000 5.820414 3.322374 2.448619 2.830888 4.205387 6.348369 2.121153 4.206744 4.373909 1.089810 2.689836 5.366846 4.793908 2.168403 2.875403 2.630611 2.671806 4.905362 5.276800 3.553690 2.747949 6.148518 4.298284 3.655178 4.317194 4.800401 5.229627 1.750288 0.000000 8.319546 2.667705 3.964146 3.439499 5.470082 7.465338 2.141843 4.265319 3.531816 2.748152 1.091992 5.131557 5.413835 4.197981 4.089808 5.259138 5.655099 6.532261 6.204057 6.410210 5.675813 7.633075 7.085301 6.423840 7.070814 3.325365 4.381873 2.475398 3.009513 0.000000 8.185759 2.686394 3.528389 2.727545 4.492868 6.236884 2.175610 3.287488 2.778175 3.483832 1.090810 3.711352 4.720175 4.754344 3.349883 5.980374 6.145114 5.678270 4.981597 6.543457 6.291625 6.591915 7.033923 6.800051 7.136443 2.223780 3.771193 3.710068 3.701156 1.775647 0.000000 6.813556 3.370078 2.456996 2.827796 4.240228 6.108984 2.171691 4.035993 3.942547 2.789083 1.088544 4.662868 5.280125 4.224713 2.894794 5.084311 4.992074 5.442786 4.813635 5.550016 4.838593 6.421870 5.924718 5.258694 5.770875 3.757226 4.990711 3.084231 2.496679 1.774103 1.770573 0.000000 9.252413 4.010410 5.286033 3.440506 4.049215 4.881954 4.368968 2.137759 2.650101 5.713839 4.872840 1.093477 2.839463 5.960813 4.170272 7.343048 7.502290 4.511198 4.334303 7.156847 8.262633 4.971210 7.602912 8.664170 8.338200 2.637657 2.807947 6.384472 6.224210 5.671032 4.254019 5.465527 0.000000 7.763134 4.502251 4.343402 3.003264 2.573622 3.159223 4.369506 2.186958 3.476547 5.501984 4.996376 1.089884 2.709881 5.628153 3.198873 6.780388 6.619964 2.919823 2.761792 6.035789 7.350361 3.226102 6.250269 7.541065 7.010488 3.671399 3.930988 6.391314 5.771962 5.979470 4.589498 5.285005 1.762319 0.000000 8.108326 3.878074 3.978473 2.693130 3.103185 4.067544 3.679381 2.176524 2.846060 5.079444 3.803484 1.091775 3.478104 5.669756 3.062099 6.939268 6.852491 4.046827 3.173215 6.591850 7.352678 4.513878 6.845139 7.589572 7.331298 2.533442 3.567430 5.797416 5.324945 4.756354 3.131859 4.140398 1.772423 1.778740 0.000000 8.092235 2.768751 4.746506 2.774699 4.078579 5.826442 3.258436 2.177838 2.689713 3.642609 4.700780 3.480208 1.090510 2.964532 3.743558 4.248768 4.861956 3.946534 5.279505 4.670732 6.013046 5.113238 5.672642 6.833885 6.664396 3.758228 2.675237 4.336109 4.427421 5.247427 4.917515 5.323326 3.782346 3.756429 4.324310 0.000000 9.025452 3.624119 5.561131 3.455632 4.322103 5.567004 4.260203 2.143896 2.774123 5.083498 5.436058 2.709292 1.093122 4.668176 4.379354 5.968910 6.411581 4.164365 5.201178 6.015652 7.504415 4.981406 6.788581 8.152274 7.811416 3.612298 2.463087 5.774865 5.808067 6.089513 5.294199 6.108663 2.584935 2.907903 3.753066 1.770536 0.000000 7.376940 3.953007 4.472946 2.853060 2.998530 4.304955 4.009703 2.185837 3.467903 4.559331 5.284147 2.830278 1.087710 3.996890 3.320311 5.028114 5.137992 2.531105 4.039377 4.497845 6.238146 3.492454 5.133851 6.727401 6.222939 4.311229 3.653560 5.479675 5.030252 6.090932 5.346150 5.677762 3.303957 2.579523 3.775850 1.774092 1.762840 0.000000 7.765217 2.909335 4.778763 3.640782 5.368451 7.493275 3.029861 4.113692 4.014000 2.168137 4.381353 5.635294 3.821068 1.092978 4.417795 2.169095 3.455350 5.477277 6.699004 4.085823 4.456313 6.836568 5.392507 5.684003 6.053123 4.927179 4.260114 2.387633 3.042070 4.468646 5.135620 4.877625 6.137247 6.067862 6.105648 2.867866 4.594098 4.280907 0.000000 6.426622 3.047307 3.552783 2.551308 3.751279 5.814075 2.687238 3.185684 3.741603 2.165222 4.152107 4.573121 2.854636 1.091827 3.029189 2.145951 2.686469 3.747360 5.112734 2.808856 3.837871 5.109199 3.988000 4.778686 4.815966 4.655186 4.207264 3.041828 2.682656 4.649198 4.803861 4.437763 5.267457 4.769169 5.081333 2.211219 3.858764 2.965496 1.752523 0.000000 6.554117 5.090136 5.214304 4.939227 5.800498 7.700678 4.720328 5.685621 6.069841 3.484630 5.986973 7.070276 5.167060 2.158981 5.127982 1.094361 2.142286 5.561455 7.128830 2.752820 3.319249 6.834648 4.108477 4.513353 4.806156 6.979811 6.413363 3.893548 3.691340 6.198235 6.862622 6.099475 7.752491 7.185915 7.555286 4.331361 6.056834 5.127175 2.414139 2.504974 0.000000 6.550686 4.846307 4.854316 4.921733 6.103189 8.163146 4.269119 5.951658 6.072686 2.765252 5.204417 7.350426 5.864891 2.176656 5.092284 1.094082 2.147519 6.247522 7.358276 3.413387 2.644824 7.553020 4.580741 4.036669 4.805780 6.802901 6.578864 2.828195 2.770069 5.204498 6.219289 5.212678 8.087885 7.640711 7.609703 5.076195 6.814195 6.009335 2.560826 3.056388 1.762291 0.000000 5.363755 5.073702 3.667537 3.270288 2.157544 3.319468 4.516916 3.537029 4.950278 4.649836 5.667000 4.028842 3.057430 4.067545 2.862652 4.523913 4.019892 1.075130 3.237648 2.975639 4.989486 2.238086 3.205350 5.146650 4.360344 5.667821 5.450993 5.721588 4.671068 6.563598 5.944279 5.660709 4.857089 3.484983 4.626398 3.378630 3.907722 2.150108 4.770383 3.046811 4.677102 5.572169 0.000000 5.802850 5.783094 3.050914 3.677680 2.141768 2.142257 4.859233 4.179368 5.299421 5.734150 4.847385 3.534480 5.134505 6.309081 2.760477 7.047041 6.315608 3.242816 1.078524 5.805393 6.460258 3.204246 5.429033 6.131215 5.598080 5.183122 6.195777 6.647901 5.403071 5.924275 4.591806 4.454080 4.495195 3.190568 3.024418 5.882613 5.777866 4.826067 7.145309 5.685674 7.741293 7.750851 4.216059 0.000000 4.871757 5.477406 4.193838 4.247921 3.991743 5.474653 4.833114 4.954770 5.961010 4.151454 6.092348 5.957238 4.379609 3.111217 3.932776 2.717109 2.153752 3.367000 5.200380 1.084826 3.387186 4.468318 2.138456 3.870366 3.373850 6.814317 6.440992 5.063423 4.064944 6.719916 6.750012 6.011428 6.779136 5.700671 6.477634 4.034152 5.338426 3.820013 3.852505 2.501197 2.619936 3.756750 2.470691 6.016107 0.000000 4.876525 5.935377 4.153619 5.312072 5.903906 7.736912 4.842779 6.693686 7.036720 3.536102 5.280428 7.815753 6.966280 3.706028 4.924601 2.751689 2.151557 6.275635 6.888098 3.387597 1.084593 7.392566 3.872723 2.142798 3.376214 7.529099 7.814722 3.773648 2.734039 5.417109 6.311736 4.792818 8.744916 7.998667 7.807976 6.475277 8.031310 6.928421 4.529928 4.300752 3.607506 2.409010 5.897300 7.111753 4.289321 0.000000 5.854027 7.352848 5.320958 5.321957 3.242077 2.158797 6.777938 5.311646 6.850055 7.179773 7.624584 4.982417 5.003610 6.793040 4.626692 7.179627 6.409343 2.197394 3.175313 5.181552 7.117086 1.078430 4.723731 6.808825 5.663803 7.322297 7.318851 8.268200 7.052756 8.653372 7.633983 7.476519 5.680767 3.982382 5.438904 5.692161 5.472722 3.998417 7.504307 5.783279 7.312223 8.207615 2.752956 4.193727 4.826376 8.113998 0.000000 2.872126 7.090910 4.263789 5.246626 3.870231 4.522024 6.126982 6.105635 7.367326 5.672321 7.026561 6.636432 5.855598 5.133977 4.316637 4.675827 3.417341 3.228101 4.556482 2.155755 3.870683 3.709047 1.082532 3.405834 2.154333 8.001237 8.030910 6.661896 5.182211 7.827033 7.574245 6.612033 7.602090 6.109636 6.935605 5.896925 6.798761 5.060748 6.068929 4.530295 4.834842 5.533319 2.957822 5.364100 2.468620 4.955163 3.929478 0.000000 2.872967 7.456504 4.227603 6.146277 5.828391 7.100532 6.139833 7.592515 8.269036 5.242548 6.339613 8.352638 7.985027 5.519246 5.241641 4.698233 3.416540 6.208551 6.421395 3.868388 2.158844 6.966118 3.406063 1.082762 2.152428 8.625005 9.177049 5.746048 4.221954 6.745089 7.191263 5.530265 9.405319 8.302772 8.198927 7.781007 9.076145 7.690284 6.524875 5.729580 5.436451 4.723613 6.123786 6.574329 4.953084 2.473668 7.620850 4.298306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2939035 0.1802447 0.1359437 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= 1.02D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 722 722 722 722 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77693549389 -1513.77693549 1 1.508097319768e+03 -8.641635828703e+03 3.071536882426e+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. 15149 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= 830000000 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= 5.82D-14 1.00D-09 XBig12= 2.37D+02 3.95D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 3.98D+01 7.68D-01. 147 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 3.19D-01 4.60D-02. 147 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 1.57D-03 3.19D-03. 147 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 3.50D-06 1.38D-04. 127 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 6.51D-09 6.59D-06. 37 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 9.55D-12 2.81D-07. 3 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 1.42D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 902 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.659 -44.304 392.502 36.894 11.621 355.361 360.453 -44.696 404.841 43.789 12.414 372.873 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT194174.500S Thu Dec 2 00:57:16 2021 3.19372308e+00 -1.79709164e+00 1.43045004e+00 3.57659109e+02 -4.43035806e+01 3.92501971e+02 3.68939653e+01 1.16207287e+01 3.55360577e+02 -8.9673 -2.1536 -0.0015 -0.0011 -0.0003 6.1937 17.1224 26.3966 37.2672 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/CONF12/opt #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 CONF12 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 2548.2837099381 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 -0.0691330377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.488049 0.000000 4.689289 4.165057 0.000000 6.591337 2.283168 2.284709 0.000000 5.218885 4.633313 2.289168 2.371147 0.000000 5.617562 6.679778 4.161329 4.481306 2.218710 0.000000 7.213673 1.427847 2.821407 1.511248 3.776452 5.922664 0.000000 7.792924 2.349477 3.701121 1.511297 2.963720 4.668285 2.482524 0.000000 8.899391 1.429251 4.491298 2.313263 4.347234 6.111386 2.297947 1.538556 0.000000 6.701761 2.402178 3.055178 2.532031 4.379184 6.594017 1.528831 3.652408 3.597943 0.000000 7.592736 2.423937 3.044385 2.511610 4.422048 6.380370 1.530442 3.448742 3.030686 2.532058 0.000000 8.178444 3.661669 4.230641 2.547235 2.990502 4.029804 3.684099 1.528984 2.519069 4.985209 4.214575 0.000000 8.011920 3.064742 4.561955 2.531074 3.476466 5.013559 3.424926 1.532362 2.503855 4.139949 4.705548 2.529424 0.000000 6.701014 2.980586 3.798002 3.031449 4.538351 6.684282 2.590657 3.837030 4.031408 1.533427 3.932809 5.288891 3.721367 0.000000 5.384449 3.555944 1.228488 1.338922 1.444881 3.593915 2.465269 2.576651 3.606805 3.065476 3.076419 3.111985 3.410332 3.554729 0.000000 6.070004 4.490713 4.327858 4.257572 5.250831 7.264731 3.906064 5.218273 5.555124 2.558866 5.050206 6.589340 4.994374 1.543687 4.390229 0.000000 4.562268 5.198870 3.647085 4.283982 4.625741 6.447298 4.274599 5.446322 6.087894 3.108906 5.245817 6.602753 5.352901 2.522717 3.943458 1.511910 0.000000 5.228135 5.281386 3.368688 3.208249 1.385235 2.261904 4.614968 3.485759 4.984890 4.989794 5.540049 3.602567 3.379593 4.712313 2.548194 5.258459 4.620908 0.000000 5.440676 5.660182 3.014254 3.437331 1.367836 1.315508 4.796873 3.856529 5.184993 5.547613 5.116508 3.341373 4.526963 5.864639 2.483512 6.548217 5.801279 2.215419 0.000000 4.024482 5.608996 3.678906 4.271950 3.974899 5.515047 4.728254 5.262883 6.214161 3.910924 5.802391 6.240239 4.982163 3.166159 3.740231 2.522405 1.400565 3.633076 5.109326 0.000000 4.028470 5.861885 3.651443 4.891249 5.135821 6.865224 4.731584 6.245962 6.812761 3.554177 5.336220 7.296676 6.420933 3.504650 4.346353 2.542290 1.397976 5.374659 6.124455 2.400806 0.000000 5.467164 6.476503 4.309680 4.359503 2.187426 1.386164 5.822542 4.469886 5.999606 6.299954 6.590472 4.154320 4.398391 6.077222 3.601409 6.565632 5.805336 1.366023 2.149901 4.706998 6.446630 0.000000 2.733574 6.547834 3.723585 4.854331 3.899951 4.996638 5.508684 5.900537 7.009927 4.871236 6.371180 6.609723 5.767260 4.406695 3.968400 3.812056 2.436503 3.551204 4.744013 1.391821 2.788201 4.308849 0.000000 2.734010 6.770792 3.696894 5.414806 5.089440 6.469306 5.514078 6.802794 7.553699 4.589283 5.947505 7.626673 7.061811 4.660849 4.551013 3.827288 2.435650 5.335327 5.833441 2.785639 1.395429 6.178103 2.426159 0.000000 1.771122 7.056196 3.714396 5.377026 4.490698 5.537249 5.842347 6.626055 7.622164 5.136277 6.417961 7.288492 6.752541 5.005656 4.355275 4.300124 2.791298 4.492012 5.138184 2.393648 2.396148 5.152679 1.391003 1.389159 0.000000 9.280271 2.087603 4.690911 2.787622 4.679763 6.292305 2.692653 2.188122 1.094582 4.154311 2.840016 2.595518 3.432671 4.872538 3.922426 6.363543 6.796644 5.523925 5.283814 6.962037 7.360500 6.414264 7.638475 8.009635 8.118687 0.000000 9.773418 2.050824 5.502601 3.256692 5.152041 6.798683 3.231071 2.194161 1.088488 4.340582 4.031940 3.038433 2.584533 4.516580 4.556154 6.052470 6.745182 5.590406 6.001397 6.835856 7.593437 6.570762 7.722867 8.410420 8.447592 1.782113 0.000000 7.530636 2.629426 3.962682 3.441071 5.428792 7.639661 2.119267 4.416910 4.005830 1.093796 2.715177 5.759062 4.931239 2.170274 4.071687 3.006847 3.801259 6.076459 6.550361 4.801366 4.081247 7.383957 5.800568 5.216527 5.954537 4.465715 4.649475 0.000000 5.820414 3.322374 2.448619 2.830888 4.205387 6.348369 2.121153 4.206744 4.373909 1.089810 2.689836 5.366846 4.793908 2.168403 2.875403 2.630611 2.671806 4.905362 5.276800 3.553690 2.747949 6.148518 4.298284 3.655178 4.317194 4.800401 5.229627 1.750288 0.000000 8.319546 2.667705 3.964146 3.439499 5.470082 7.465338 2.141843 4.265319 3.531816 2.748152 1.091992 5.131557 5.413835 4.197981 4.089808 5.259138 5.655099 6.532261 6.204057 6.410210 5.675813 7.633075 7.085301 6.423840 7.070814 3.325365 4.381873 2.475398 3.009513 0.000000 8.185759 2.686394 3.528389 2.727545 4.492868 6.236884 2.175610 3.287488 2.778175 3.483832 1.090810 3.711352 4.720175 4.754344 3.349883 5.980374 6.145114 5.678270 4.981597 6.543457 6.291625 6.591915 7.033923 6.800051 7.136443 2.223780 3.771193 3.710068 3.701156 1.775647 0.000000 6.813556 3.370078 2.456996 2.827796 4.240228 6.108984 2.171691 4.035993 3.942547 2.789083 1.088544 4.662868 5.280125 4.224713 2.894794 5.084311 4.992074 5.442786 4.813635 5.550016 4.838593 6.421870 5.924718 5.258694 5.770875 3.757226 4.990711 3.084231 2.496679 1.774103 1.770573 0.000000 9.252413 4.010410 5.286033 3.440506 4.049215 4.881954 4.368968 2.137759 2.650101 5.713839 4.872840 1.093477 2.839463 5.960813 4.170272 7.343048 7.502290 4.511198 4.334303 7.156847 8.262633 4.971210 7.602912 8.664170 8.338200 2.637657 2.807947 6.384472 6.224210 5.671032 4.254019 5.465527 0.000000 7.763134 4.502251 4.343402 3.003264 2.573622 3.159223 4.369506 2.186958 3.476547 5.501984 4.996376 1.089884 2.709881 5.628153 3.198873 6.780388 6.619964 2.919823 2.761792 6.035789 7.350361 3.226102 6.250269 7.541065 7.010488 3.671399 3.930988 6.391314 5.771962 5.979470 4.589498 5.285005 1.762319 0.000000 8.108326 3.878074 3.978473 2.693130 3.103185 4.067544 3.679381 2.176524 2.846060 5.079444 3.803484 1.091775 3.478104 5.669756 3.062099 6.939268 6.852491 4.046827 3.173215 6.591850 7.352678 4.513878 6.845139 7.589572 7.331298 2.533442 3.567430 5.797416 5.324945 4.756354 3.131859 4.140398 1.772423 1.778740 0.000000 8.092235 2.768751 4.746506 2.774699 4.078579 5.826442 3.258436 2.177838 2.689713 3.642609 4.700780 3.480208 1.090510 2.964532 3.743558 4.248768 4.861956 3.946534 5.279505 4.670732 6.013046 5.113238 5.672642 6.833885 6.664396 3.758228 2.675237 4.336109 4.427421 5.247427 4.917515 5.323326 3.782346 3.756429 4.324310 0.000000 9.025452 3.624119 5.561131 3.455632 4.322103 5.567004 4.260203 2.143896 2.774123 5.083498 5.436058 2.709292 1.093122 4.668176 4.379354 5.968910 6.411581 4.164365 5.201178 6.015652 7.504415 4.981406 6.788581 8.152274 7.811416 3.612298 2.463087 5.774865 5.808067 6.089513 5.294199 6.108663 2.584935 2.907903 3.753066 1.770536 0.000000 7.376940 3.953007 4.472946 2.853060 2.998530 4.304955 4.009703 2.185837 3.467903 4.559331 5.284147 2.830278 1.087710 3.996890 3.320311 5.028114 5.137992 2.531105 4.039377 4.497845 6.238146 3.492454 5.133851 6.727401 6.222939 4.311229 3.653560 5.479675 5.030252 6.090932 5.346150 5.677762 3.303957 2.579523 3.775850 1.774092 1.762840 0.000000 7.765217 2.909335 4.778763 3.640782 5.368451 7.493275 3.029861 4.113692 4.014000 2.168137 4.381353 5.635294 3.821068 1.092978 4.417795 2.169095 3.455350 5.477277 6.699004 4.085823 4.456313 6.836568 5.392507 5.684003 6.053123 4.927179 4.260114 2.387633 3.042070 4.468646 5.135620 4.877625 6.137247 6.067862 6.105648 2.867866 4.594098 4.280907 0.000000 6.426622 3.047307 3.552783 2.551308 3.751279 5.814075 2.687238 3.185684 3.741603 2.165222 4.152107 4.573121 2.854636 1.091827 3.029189 2.145951 2.686469 3.747360 5.112734 2.808856 3.837871 5.109199 3.988000 4.778686 4.815966 4.655186 4.207264 3.041828 2.682656 4.649198 4.803861 4.437763 5.267457 4.769169 5.081333 2.211219 3.858764 2.965496 1.752523 0.000000 6.554117 5.090136 5.214304 4.939227 5.800498 7.700678 4.720328 5.685621 6.069841 3.484630 5.986973 7.070276 5.167060 2.158981 5.127982 1.094361 2.142286 5.561455 7.128830 2.752820 3.319249 6.834648 4.108477 4.513353 4.806156 6.979811 6.413363 3.893548 3.691340 6.198235 6.862622 6.099475 7.752491 7.185915 7.555286 4.331361 6.056834 5.127175 2.414139 2.504974 0.000000 6.550686 4.846307 4.854316 4.921733 6.103189 8.163146 4.269119 5.951658 6.072686 2.765252 5.204417 7.350426 5.864891 2.176656 5.092284 1.094082 2.147519 6.247522 7.358276 3.413387 2.644824 7.553020 4.580741 4.036669 4.805780 6.802901 6.578864 2.828195 2.770069 5.204498 6.219289 5.212678 8.087885 7.640711 7.609703 5.076195 6.814195 6.009335 2.560826 3.056388 1.762291 0.000000 5.363755 5.073702 3.667537 3.270288 2.157544 3.319468 4.516916 3.537029 4.950278 4.649836 5.667000 4.028842 3.057430 4.067545 2.862652 4.523913 4.019892 1.075130 3.237648 2.975639 4.989486 2.238086 3.205350 5.146650 4.360344 5.667821 5.450993 5.721588 4.671068 6.563598 5.944279 5.660709 4.857089 3.484983 4.626398 3.378630 3.907722 2.150108 4.770383 3.046811 4.677102 5.572169 0.000000 5.802850 5.783094 3.050914 3.677680 2.141768 2.142257 4.859233 4.179368 5.299421 5.734150 4.847385 3.534480 5.134505 6.309081 2.760477 7.047041 6.315608 3.242816 1.078524 5.805393 6.460258 3.204246 5.429033 6.131215 5.598080 5.183122 6.195777 6.647901 5.403071 5.924275 4.591806 4.454080 4.495195 3.190568 3.024418 5.882613 5.777866 4.826067 7.145309 5.685674 7.741293 7.750851 4.216059 0.000000 4.871757 5.477406 4.193838 4.247921 3.991743 5.474653 4.833114 4.954770 5.961010 4.151454 6.092348 5.957238 4.379609 3.111217 3.932776 2.717109 2.153752 3.367000 5.200380 1.084826 3.387186 4.468318 2.138456 3.870366 3.373850 6.814317 6.440992 5.063423 4.064944 6.719916 6.750012 6.011428 6.779136 5.700671 6.477634 4.034152 5.338426 3.820013 3.852505 2.501197 2.619936 3.756750 2.470691 6.016107 0.000000 4.876525 5.935377 4.153619 5.312072 5.903906 7.736912 4.842779 6.693686 7.036720 3.536102 5.280428 7.815753 6.966280 3.706028 4.924601 2.751689 2.151557 6.275635 6.888098 3.387597 1.084593 7.392566 3.872723 2.142798 3.376214 7.529099 7.814722 3.773648 2.734039 5.417109 6.311736 4.792818 8.744916 7.998667 7.807976 6.475277 8.031310 6.928421 4.529928 4.300752 3.607506 2.409010 5.897300 7.111753 4.289321 0.000000 5.854027 7.352848 5.320958 5.321957 3.242077 2.158797 6.777938 5.311646 6.850055 7.179773 7.624584 4.982417 5.003610 6.793040 4.626692 7.179627 6.409343 2.197394 3.175313 5.181552 7.117086 1.078430 4.723731 6.808825 5.663803 7.322297 7.318851 8.268200 7.052756 8.653372 7.633983 7.476519 5.680767 3.982382 5.438904 5.692161 5.472722 3.998417 7.504307 5.783279 7.312223 8.207615 2.752956 4.193727 4.826376 8.113998 0.000000 2.872126 7.090910 4.263789 5.246626 3.870231 4.522024 6.126982 6.105635 7.367326 5.672321 7.026561 6.636432 5.855598 5.133977 4.316637 4.675827 3.417341 3.228101 4.556482 2.155755 3.870683 3.709047 1.082532 3.405834 2.154333 8.001237 8.030910 6.661896 5.182211 7.827033 7.574245 6.612033 7.602090 6.109636 6.935605 5.896925 6.798761 5.060748 6.068929 4.530295 4.834842 5.533319 2.957822 5.364100 2.468620 4.955163 3.929478 0.000000 2.872967 7.456504 4.227603 6.146277 5.828391 7.100532 6.139833 7.592515 8.269036 5.242548 6.339613 8.352638 7.985027 5.519246 5.241641 4.698233 3.416540 6.208551 6.421395 3.868388 2.158844 6.966118 3.406063 1.082762 2.152428 8.625005 9.177049 5.746048 4.221954 6.745089 7.191263 5.530265 9.405319 8.302772 8.198927 7.781007 9.076145 7.690284 6.524875 5.729580 5.436451 4.723613 6.123786 6.574329 4.953084 2.473668 7.620850 4.298306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2939035 0.1802447 0.1359437 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= 1.02D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 722 720 721 721 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77693549396 -1513.77693549376 0.000000000199 -1513.77693549 2 1.508097319157e+03 -8.641635827475e+03 3.071536881809e+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. PT2451.100S Thu Dec 2 00:59:03 2021 GINC-DEPAZ06 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7769355 RMSD=1.870e-09 Dipole=3.1195427,2.170418,-1.0165297 Quadrupole=1.5192779,-11.7370253,10.2177473,-10.5205189,0.6643789,-1.4740199 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.6436789745 -1.1056567417 0.7901833859 0 3.4008183905 1.5873730244 0.5062348688 0 -0.0323939056 -0.571921559 1.4539676903 0 1.8420908894 -0.0613881243 0.2516543537 0 0.3821195309 -1.7997777721 -0.4330511559 0 -0.1246586506 -3.8530392234 -1.1038458902 0 2.2139883719 1.1054832077 1.1370779862 0 2.9710613257 -0.3822055894 -0.7004599303 0 4.0794379117 0.4518223682 -0.0348376185 0 1.1660985552 2.2185852887 1.1211005093 0 2.5289614907 0.6445689078 2.5620698758 0 3.357827774 -1.8612804564 -0.7237093792 0 2.7166814244 0.1522543908 -2.1138868154 0 0.7549820027 2.7202328205 -0.2684073186 0 0.7211991069 -0.7502209677 0.5002958568 0 -0.6566210271 3.3449406338 -0.2777604784 0 -1.7210193066 2.300365465 -0.0291846153 0 -0.097401515 -1.6788396662 -1.7270018281 0 0.3278306223 -3.1265424109 -0.1048382203 0 -1.9946303946 1.3343801494 -1.0057054196 0 -2.3872639755 2.2067844647 1.1962530996 0 -0.3997040098 -2.9516057519 -2.1203195539 0 -2.8900492163 0.2951781608 -0.7702241997 0 -3.2904757486 1.1750539524 1.4550225052 0 -3.5228906171 0.2270123783 0.4666085371 0 4.5834869106 -0.1149230836 0.7543673072 0 4.8160085662 0.8042076888 -0.7546255368 0 1.5738762839 3.0411466727 1.715658429 0 0.2967090371 1.8455369958 1.6621012966 0 2.9036895148 1.5014419814 3.1258012856 0 3.2890935488 -0.1377769098 2.5624658104 0 1.635708958 0.2627332221 3.0532217167 0 4.3672677323 -1.941230262 -1.1364222418 0 2.694435104 -2.4497706777 -1.3572995649 0 3.3625008171 -2.2840730831 0.282868081 0 2.5443455511 1.2289977833 -2.1022137297 0 3.6029500836 -0.0478906278 -2.7216577522 0 1.8693285793 -0.3381465359 -2.5878198098 0 1.4802722405 3.4512884246 -0.6346209465 0 0.7581419119 1.8922919137 -0.9801584726 0 -0.8252184459 3.8142772417 -1.2518873851 0 -0.7230257397 4.1329228173 0.4783409515 0 -0.2113060918 -0.7231129822 -2.2060812434 0 0.6479582913 -3.4861472457 0.8602616074 0 -1.4845359454 1.3801319915 -1.9620311141 0 -2.1897531456 2.9396322693 1.9710215843 0 -0.8078521265 -3.2691427134 -3.0666795813 0 -3.0778077572 -0.454838109 -1.5279173383 0 -3.7919632361 1.1073482298 2.4122585481 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/CONF12/opt #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 CONF12 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 2548.2837099381 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 -0.0691330377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.488049 0.000000 4.689289 4.165057 0.000000 6.591337 2.283168 2.284709 0.000000 5.218885 4.633313 2.289168 2.371147 0.000000 5.617562 6.679778 4.161329 4.481306 2.218710 0.000000 7.213673 1.427847 2.821407 1.511248 3.776452 5.922664 0.000000 7.792924 2.349477 3.701121 1.511297 2.963720 4.668285 2.482524 0.000000 8.899391 1.429251 4.491298 2.313263 4.347234 6.111386 2.297947 1.538556 0.000000 6.701761 2.402178 3.055178 2.532031 4.379184 6.594017 1.528831 3.652408 3.597943 0.000000 7.592736 2.423937 3.044385 2.511610 4.422048 6.380370 1.530442 3.448742 3.030686 2.532058 0.000000 8.178444 3.661669 4.230641 2.547235 2.990502 4.029804 3.684099 1.528984 2.519069 4.985209 4.214575 0.000000 8.011920 3.064742 4.561955 2.531074 3.476466 5.013559 3.424926 1.532362 2.503855 4.139949 4.705548 2.529424 0.000000 6.701014 2.980586 3.798002 3.031449 4.538351 6.684282 2.590657 3.837030 4.031408 1.533427 3.932809 5.288891 3.721367 0.000000 5.384449 3.555944 1.228488 1.338922 1.444881 3.593915 2.465269 2.576651 3.606805 3.065476 3.076419 3.111985 3.410332 3.554729 0.000000 6.070004 4.490713 4.327858 4.257572 5.250831 7.264731 3.906064 5.218273 5.555124 2.558866 5.050206 6.589340 4.994374 1.543687 4.390229 0.000000 4.562268 5.198870 3.647085 4.283982 4.625741 6.447298 4.274599 5.446322 6.087894 3.108906 5.245817 6.602753 5.352901 2.522717 3.943458 1.511910 0.000000 5.228135 5.281386 3.368688 3.208249 1.385235 2.261904 4.614968 3.485759 4.984890 4.989794 5.540049 3.602567 3.379593 4.712313 2.548194 5.258459 4.620908 0.000000 5.440676 5.660182 3.014254 3.437331 1.367836 1.315508 4.796873 3.856529 5.184993 5.547613 5.116508 3.341373 4.526963 5.864639 2.483512 6.548217 5.801279 2.215419 0.000000 4.024482 5.608996 3.678906 4.271950 3.974899 5.515047 4.728254 5.262883 6.214161 3.910924 5.802391 6.240239 4.982163 3.166159 3.740231 2.522405 1.400565 3.633076 5.109326 0.000000 4.028470 5.861885 3.651443 4.891249 5.135821 6.865224 4.731584 6.245962 6.812761 3.554177 5.336220 7.296676 6.420933 3.504650 4.346353 2.542290 1.397976 5.374659 6.124455 2.400806 0.000000 5.467164 6.476503 4.309680 4.359503 2.187426 1.386164 5.822542 4.469886 5.999606 6.299954 6.590472 4.154320 4.398391 6.077222 3.601409 6.565632 5.805336 1.366023 2.149901 4.706998 6.446630 0.000000 2.733574 6.547834 3.723585 4.854331 3.899951 4.996638 5.508684 5.900537 7.009927 4.871236 6.371180 6.609723 5.767260 4.406695 3.968400 3.812056 2.436503 3.551204 4.744013 1.391821 2.788201 4.308849 0.000000 2.734010 6.770792 3.696894 5.414806 5.089440 6.469306 5.514078 6.802794 7.553699 4.589283 5.947505 7.626673 7.061811 4.660849 4.551013 3.827288 2.435650 5.335327 5.833441 2.785639 1.395429 6.178103 2.426159 0.000000 1.771122 7.056196 3.714396 5.377026 4.490698 5.537249 5.842347 6.626055 7.622164 5.136277 6.417961 7.288492 6.752541 5.005656 4.355275 4.300124 2.791298 4.492012 5.138184 2.393648 2.396148 5.152679 1.391003 1.389159 0.000000 9.280271 2.087603 4.690911 2.787622 4.679763 6.292305 2.692653 2.188122 1.094582 4.154311 2.840016 2.595518 3.432671 4.872538 3.922426 6.363543 6.796644 5.523925 5.283814 6.962037 7.360500 6.414264 7.638475 8.009635 8.118687 0.000000 9.773418 2.050824 5.502601 3.256692 5.152041 6.798683 3.231071 2.194161 1.088488 4.340582 4.031940 3.038433 2.584533 4.516580 4.556154 6.052470 6.745182 5.590406 6.001397 6.835856 7.593437 6.570762 7.722867 8.410420 8.447592 1.782113 0.000000 7.530636 2.629426 3.962682 3.441071 5.428792 7.639661 2.119267 4.416910 4.005830 1.093796 2.715177 5.759062 4.931239 2.170274 4.071687 3.006847 3.801259 6.076459 6.550361 4.801366 4.081247 7.383957 5.800568 5.216527 5.954537 4.465715 4.649475 0.000000 5.820414 3.322374 2.448619 2.830888 4.205387 6.348369 2.121153 4.206744 4.373909 1.089810 2.689836 5.366846 4.793908 2.168403 2.875403 2.630611 2.671806 4.905362 5.276800 3.553690 2.747949 6.148518 4.298284 3.655178 4.317194 4.800401 5.229627 1.750288 0.000000 8.319546 2.667705 3.964146 3.439499 5.470082 7.465338 2.141843 4.265319 3.531816 2.748152 1.091992 5.131557 5.413835 4.197981 4.089808 5.259138 5.655099 6.532261 6.204057 6.410210 5.675813 7.633075 7.085301 6.423840 7.070814 3.325365 4.381873 2.475398 3.009513 0.000000 8.185759 2.686394 3.528389 2.727545 4.492868 6.236884 2.175610 3.287488 2.778175 3.483832 1.090810 3.711352 4.720175 4.754344 3.349883 5.980374 6.145114 5.678270 4.981597 6.543457 6.291625 6.591915 7.033923 6.800051 7.136443 2.223780 3.771193 3.710068 3.701156 1.775647 0.000000 6.813556 3.370078 2.456996 2.827796 4.240228 6.108984 2.171691 4.035993 3.942547 2.789083 1.088544 4.662868 5.280125 4.224713 2.894794 5.084311 4.992074 5.442786 4.813635 5.550016 4.838593 6.421870 5.924718 5.258694 5.770875 3.757226 4.990711 3.084231 2.496679 1.774103 1.770573 0.000000 9.252413 4.010410 5.286033 3.440506 4.049215 4.881954 4.368968 2.137759 2.650101 5.713839 4.872840 1.093477 2.839463 5.960813 4.170272 7.343048 7.502290 4.511198 4.334303 7.156847 8.262633 4.971210 7.602912 8.664170 8.338200 2.637657 2.807947 6.384472 6.224210 5.671032 4.254019 5.465527 0.000000 7.763134 4.502251 4.343402 3.003264 2.573622 3.159223 4.369506 2.186958 3.476547 5.501984 4.996376 1.089884 2.709881 5.628153 3.198873 6.780388 6.619964 2.919823 2.761792 6.035789 7.350361 3.226102 6.250269 7.541065 7.010488 3.671399 3.930988 6.391314 5.771962 5.979470 4.589498 5.285005 1.762319 0.000000 8.108326 3.878074 3.978473 2.693130 3.103185 4.067544 3.679381 2.176524 2.846060 5.079444 3.803484 1.091775 3.478104 5.669756 3.062099 6.939268 6.852491 4.046827 3.173215 6.591850 7.352678 4.513878 6.845139 7.589572 7.331298 2.533442 3.567430 5.797416 5.324945 4.756354 3.131859 4.140398 1.772423 1.778740 0.000000 8.092235 2.768751 4.746506 2.774699 4.078579 5.826442 3.258436 2.177838 2.689713 3.642609 4.700780 3.480208 1.090510 2.964532 3.743558 4.248768 4.861956 3.946534 5.279505 4.670732 6.013046 5.113238 5.672642 6.833885 6.664396 3.758228 2.675237 4.336109 4.427421 5.247427 4.917515 5.323326 3.782346 3.756429 4.324310 0.000000 9.025452 3.624119 5.561131 3.455632 4.322103 5.567004 4.260203 2.143896 2.774123 5.083498 5.436058 2.709292 1.093122 4.668176 4.379354 5.968910 6.411581 4.164365 5.201178 6.015652 7.504415 4.981406 6.788581 8.152274 7.811416 3.612298 2.463087 5.774865 5.808067 6.089513 5.294199 6.108663 2.584935 2.907903 3.753066 1.770536 0.000000 7.376940 3.953007 4.472946 2.853060 2.998530 4.304955 4.009703 2.185837 3.467903 4.559331 5.284147 2.830278 1.087710 3.996890 3.320311 5.028114 5.137992 2.531105 4.039377 4.497845 6.238146 3.492454 5.133851 6.727401 6.222939 4.311229 3.653560 5.479675 5.030252 6.090932 5.346150 5.677762 3.303957 2.579523 3.775850 1.774092 1.762840 0.000000 7.765217 2.909335 4.778763 3.640782 5.368451 7.493275 3.029861 4.113692 4.014000 2.168137 4.381353 5.635294 3.821068 1.092978 4.417795 2.169095 3.455350 5.477277 6.699004 4.085823 4.456313 6.836568 5.392507 5.684003 6.053123 4.927179 4.260114 2.387633 3.042070 4.468646 5.135620 4.877625 6.137247 6.067862 6.105648 2.867866 4.594098 4.280907 0.000000 6.426622 3.047307 3.552783 2.551308 3.751279 5.814075 2.687238 3.185684 3.741603 2.165222 4.152107 4.573121 2.854636 1.091827 3.029189 2.145951 2.686469 3.747360 5.112734 2.808856 3.837871 5.109199 3.988000 4.778686 4.815966 4.655186 4.207264 3.041828 2.682656 4.649198 4.803861 4.437763 5.267457 4.769169 5.081333 2.211219 3.858764 2.965496 1.752523 0.000000 6.554117 5.090136 5.214304 4.939227 5.800498 7.700678 4.720328 5.685621 6.069841 3.484630 5.986973 7.070276 5.167060 2.158981 5.127982 1.094361 2.142286 5.561455 7.128830 2.752820 3.319249 6.834648 4.108477 4.513353 4.806156 6.979811 6.413363 3.893548 3.691340 6.198235 6.862622 6.099475 7.752491 7.185915 7.555286 4.331361 6.056834 5.127175 2.414139 2.504974 0.000000 6.550686 4.846307 4.854316 4.921733 6.103189 8.163146 4.269119 5.951658 6.072686 2.765252 5.204417 7.350426 5.864891 2.176656 5.092284 1.094082 2.147519 6.247522 7.358276 3.413387 2.644824 7.553020 4.580741 4.036669 4.805780 6.802901 6.578864 2.828195 2.770069 5.204498 6.219289 5.212678 8.087885 7.640711 7.609703 5.076195 6.814195 6.009335 2.560826 3.056388 1.762291 0.000000 5.363755 5.073702 3.667537 3.270288 2.157544 3.319468 4.516916 3.537029 4.950278 4.649836 5.667000 4.028842 3.057430 4.067545 2.862652 4.523913 4.019892 1.075130 3.237648 2.975639 4.989486 2.238086 3.205350 5.146650 4.360344 5.667821 5.450993 5.721588 4.671068 6.563598 5.944279 5.660709 4.857089 3.484983 4.626398 3.378630 3.907722 2.150108 4.770383 3.046811 4.677102 5.572169 0.000000 5.802850 5.783094 3.050914 3.677680 2.141768 2.142257 4.859233 4.179368 5.299421 5.734150 4.847385 3.534480 5.134505 6.309081 2.760477 7.047041 6.315608 3.242816 1.078524 5.805393 6.460258 3.204246 5.429033 6.131215 5.598080 5.183122 6.195777 6.647901 5.403071 5.924275 4.591806 4.454080 4.495195 3.190568 3.024418 5.882613 5.777866 4.826067 7.145309 5.685674 7.741293 7.750851 4.216059 0.000000 4.871757 5.477406 4.193838 4.247921 3.991743 5.474653 4.833114 4.954770 5.961010 4.151454 6.092348 5.957238 4.379609 3.111217 3.932776 2.717109 2.153752 3.367000 5.200380 1.084826 3.387186 4.468318 2.138456 3.870366 3.373850 6.814317 6.440992 5.063423 4.064944 6.719916 6.750012 6.011428 6.779136 5.700671 6.477634 4.034152 5.338426 3.820013 3.852505 2.501197 2.619936 3.756750 2.470691 6.016107 0.000000 4.876525 5.935377 4.153619 5.312072 5.903906 7.736912 4.842779 6.693686 7.036720 3.536102 5.280428 7.815753 6.966280 3.706028 4.924601 2.751689 2.151557 6.275635 6.888098 3.387597 1.084593 7.392566 3.872723 2.142798 3.376214 7.529099 7.814722 3.773648 2.734039 5.417109 6.311736 4.792818 8.744916 7.998667 7.807976 6.475277 8.031310 6.928421 4.529928 4.300752 3.607506 2.409010 5.897300 7.111753 4.289321 0.000000 5.854027 7.352848 5.320958 5.321957 3.242077 2.158797 6.777938 5.311646 6.850055 7.179773 7.624584 4.982417 5.003610 6.793040 4.626692 7.179627 6.409343 2.197394 3.175313 5.181552 7.117086 1.078430 4.723731 6.808825 5.663803 7.322297 7.318851 8.268200 7.052756 8.653372 7.633983 7.476519 5.680767 3.982382 5.438904 5.692161 5.472722 3.998417 7.504307 5.783279 7.312223 8.207615 2.752956 4.193727 4.826376 8.113998 0.000000 2.872126 7.090910 4.263789 5.246626 3.870231 4.522024 6.126982 6.105635 7.367326 5.672321 7.026561 6.636432 5.855598 5.133977 4.316637 4.675827 3.417341 3.228101 4.556482 2.155755 3.870683 3.709047 1.082532 3.405834 2.154333 8.001237 8.030910 6.661896 5.182211 7.827033 7.574245 6.612033 7.602090 6.109636 6.935605 5.896925 6.798761 5.060748 6.068929 4.530295 4.834842 5.533319 2.957822 5.364100 2.468620 4.955163 3.929478 0.000000 2.872967 7.456504 4.227603 6.146277 5.828391 7.100532 6.139833 7.592515 8.269036 5.242548 6.339613 8.352638 7.985027 5.519246 5.241641 4.698233 3.416540 6.208551 6.421395 3.868388 2.158844 6.966118 3.406063 1.082762 2.152428 8.625005 9.177049 5.746048 4.221954 6.745089 7.191263 5.530265 9.405319 8.302772 8.198927 7.781007 9.076145 7.690284 6.524875 5.729580 5.436451 4.723613 6.123786 6.574329 4.953084 2.473668 7.620850 4.298306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2939035 0.1802447 0.1359437 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= 1.02D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 722 720 721 721 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77693549396 -1513.77693549394 0.000000000021 -1513.77693549 2 1.508097319157e+03 -8.641635827475e+03 3.071536881809e+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 5.0557 245.23 0.0079 0.000 93 98 -0.10837 94 98 0.28439 95 97 -0.39824 95 98 0.15166 95 99 -0.14211 96 97 0.42984 -1513.59114019 2 Singlet-A 5.2204 237.50 0.0178 0.000 95 97 0.36736 95 99 -0.13798 96 97 0.41655 96 98 -0.19007 96 99 -0.30813 3 Singlet-A 5.4311 228.29 0.0093 0.000 95 97 0.33438 95 98 0.13888 95 99 0.11692 96 97 0.26647 96 98 0.23643 96 99 0.45474 4 Singlet-A 5.4905 225.82 0.0256 0.000 95 98 0.12903 95 99 -0.24716 96 98 0.57991 96 99 -0.25596 5 Singlet-A 5.5302 224.19 0.0011 0.000 94 98 -0.11190 95 98 0.26190 95 99 0.55466 96 97 0.12726 96 99 -0.26926 6 Singlet-A 5.5895 221.81 0.1364 0.000 94 97 0.24551 95 97 0.12863 95 98 0.55102 95 99 -0.17576 96 97 -0.14533 96 98 -0.19859 7 Singlet-A 5.8068 213.51 0.0036 0.000 95 100 0.38766 95 101 0.28547 95 102 -0.19012 96 100 -0.31528 96 101 -0.21900 96 102 0.14927 8 Singlet-A 5.8499 211.94 0.0062 0.000 89 97 -0.11032 89 99 0.18191 91 97 -0.29857 91 98 0.16669 91 99 0.41207 91 102 -0.11981 93 97 -0.21107 93 99 0.13520 96 99 -0.14875 9 Singlet-A 5.9508 208.35 0.0042 0.000 91 99 0.14799 93 97 0.56517 94 97 0.34060 94 99 -0.10309 10 Singlet-A 6.0325 205.53 0.0102 0.000 93 97 0.22712 93 98 0.21150 94 97 -0.22063 94 98 0.31892 94 99 0.36766 95 100 -0.10472 96 100 -0.22184 96 101 0.12618 PT65786S Thu Dec 2 01:58:52 2021 GINC-DEPAZ06 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7769355 RMSD=1.863e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.6436789745 -1.1056567417 0.7901833859 0 3.4008183905 1.5873730244 0.5062348688 0 -0.0323939056 -0.571921559 1.4539676903 0 1.8420908894 -0.0613881243 0.2516543537 0 0.3821195309 -1.7997777721 -0.4330511559 0 -0.1246586506 -3.8530392234 -1.1038458902 0 2.2139883719 1.1054832077 1.1370779862 0 2.9710613257 -0.3822055894 -0.7004599303 0 4.0794379117 0.4518223682 -0.0348376185 0 1.1660985552 2.2185852887 1.1211005093 0 2.5289614907 0.6445689078 2.5620698758 0 3.357827774 -1.8612804564 -0.7237093792 0 2.7166814244 0.1522543908 -2.1138868154 0 0.7549820027 2.7202328205 -0.2684073186 0 0.7211991069 -0.7502209677 0.5002958568 0 -0.6566210271 3.3449406338 -0.2777604784 0 -1.7210193066 2.300365465 -0.0291846153 0 -0.097401515 -1.6788396662 -1.7270018281 0 0.3278306223 -3.1265424109 -0.1048382203 0 -1.9946303946 1.3343801494 -1.0057054196 0 -2.3872639755 2.2067844647 1.1962530996 0 -0.3997040098 -2.9516057519 -2.1203195539 0 -2.8900492163 0.2951781608 -0.7702241997 0 -3.2904757486 1.1750539524 1.4550225052 0 -3.5228906171 0.2270123783 0.4666085371 0 4.5834869106 -0.1149230836 0.7543673072 0 4.8160085662 0.8042076888 -0.7546255368 0 1.5738762839 3.0411466727 1.715658429 0 0.2967090371 1.8455369958 1.6621012966 0 2.9036895148 1.5014419814 3.1258012856 0 3.2890935488 -0.1377769098 2.5624658104 0 1.635708958 0.2627332221 3.0532217167 0 4.3672677323 -1.941230262 -1.1364222418 0 2.694435104 -2.4497706777 -1.3572995649 0 3.3625008171 -2.2840730831 0.282868081 0 2.5443455511 1.2289977833 -2.1022137297 0 3.6029500836 -0.0478906278 -2.7216577522 0 1.8693285793 -0.3381465359 -2.5878198098 0 1.4802722405 3.4512884246 -0.6346209465 0 0.7581419119 1.8922919137 -0.9801584726 0 -0.8252184459 3.8142772417 -1.2518873851 0 -0.7230257397 4.1329228173 0.4783409515 0 -0.2113060918 -0.7231129822 -2.2060812434 0 0.6479582913 -3.4861472457 0.8602616074 0 -1.4845359454 1.3801319915 -1.9620311141 0 -2.1897531456 2.9396322693 1.9710215843 0 -0.8078521265 -3.2691427134 -3.0666795813 0 -3.0778077572 -0.454838109 -1.5279173383 0 -3.7919632361 1.1073482298 2.4122585481 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/CONF12/opt #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 CONF12 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 2548.2837099381 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 -0.0691330377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.488049 0.000000 4.689289 4.165057 0.000000 6.591337 2.283168 2.284709 0.000000 5.218885 4.633313 2.289168 2.371147 0.000000 5.617562 6.679778 4.161329 4.481306 2.218710 0.000000 7.213673 1.427847 2.821407 1.511248 3.776452 5.922664 0.000000 7.792924 2.349477 3.701121 1.511297 2.963720 4.668285 2.482524 0.000000 8.899391 1.429251 4.491298 2.313263 4.347234 6.111386 2.297947 1.538556 0.000000 6.701761 2.402178 3.055178 2.532031 4.379184 6.594017 1.528831 3.652408 3.597943 0.000000 7.592736 2.423937 3.044385 2.511610 4.422048 6.380370 1.530442 3.448742 3.030686 2.532058 0.000000 8.178444 3.661669 4.230641 2.547235 2.990502 4.029804 3.684099 1.528984 2.519069 4.985209 4.214575 0.000000 8.011920 3.064742 4.561955 2.531074 3.476466 5.013559 3.424926 1.532362 2.503855 4.139949 4.705548 2.529424 0.000000 6.701014 2.980586 3.798002 3.031449 4.538351 6.684282 2.590657 3.837030 4.031408 1.533427 3.932809 5.288891 3.721367 0.000000 5.384449 3.555944 1.228488 1.338922 1.444881 3.593915 2.465269 2.576651 3.606805 3.065476 3.076419 3.111985 3.410332 3.554729 0.000000 6.070004 4.490713 4.327858 4.257572 5.250831 7.264731 3.906064 5.218273 5.555124 2.558866 5.050206 6.589340 4.994374 1.543687 4.390229 0.000000 4.562268 5.198870 3.647085 4.283982 4.625741 6.447298 4.274599 5.446322 6.087894 3.108906 5.245817 6.602753 5.352901 2.522717 3.943458 1.511910 0.000000 5.228135 5.281386 3.368688 3.208249 1.385235 2.261904 4.614968 3.485759 4.984890 4.989794 5.540049 3.602567 3.379593 4.712313 2.548194 5.258459 4.620908 0.000000 5.440676 5.660182 3.014254 3.437331 1.367836 1.315508 4.796873 3.856529 5.184993 5.547613 5.116508 3.341373 4.526963 5.864639 2.483512 6.548217 5.801279 2.215419 0.000000 4.024482 5.608996 3.678906 4.271950 3.974899 5.515047 4.728254 5.262883 6.214161 3.910924 5.802391 6.240239 4.982163 3.166159 3.740231 2.522405 1.400565 3.633076 5.109326 0.000000 4.028470 5.861885 3.651443 4.891249 5.135821 6.865224 4.731584 6.245962 6.812761 3.554177 5.336220 7.296676 6.420933 3.504650 4.346353 2.542290 1.397976 5.374659 6.124455 2.400806 0.000000 5.467164 6.476503 4.309680 4.359503 2.187426 1.386164 5.822542 4.469886 5.999606 6.299954 6.590472 4.154320 4.398391 6.077222 3.601409 6.565632 5.805336 1.366023 2.149901 4.706998 6.446630 0.000000 2.733574 6.547834 3.723585 4.854331 3.899951 4.996638 5.508684 5.900537 7.009927 4.871236 6.371180 6.609723 5.767260 4.406695 3.968400 3.812056 2.436503 3.551204 4.744013 1.391821 2.788201 4.308849 0.000000 2.734010 6.770792 3.696894 5.414806 5.089440 6.469306 5.514078 6.802794 7.553699 4.589283 5.947505 7.626673 7.061811 4.660849 4.551013 3.827288 2.435650 5.335327 5.833441 2.785639 1.395429 6.178103 2.426159 0.000000 1.771122 7.056196 3.714396 5.377026 4.490698 5.537249 5.842347 6.626055 7.622164 5.136277 6.417961 7.288492 6.752541 5.005656 4.355275 4.300124 2.791298 4.492012 5.138184 2.393648 2.396148 5.152679 1.391003 1.389159 0.000000 9.280271 2.087603 4.690911 2.787622 4.679763 6.292305 2.692653 2.188122 1.094582 4.154311 2.840016 2.595518 3.432671 4.872538 3.922426 6.363543 6.796644 5.523925 5.283814 6.962037 7.360500 6.414264 7.638475 8.009635 8.118687 0.000000 9.773418 2.050824 5.502601 3.256692 5.152041 6.798683 3.231071 2.194161 1.088488 4.340582 4.031940 3.038433 2.584533 4.516580 4.556154 6.052470 6.745182 5.590406 6.001397 6.835856 7.593437 6.570762 7.722867 8.410420 8.447592 1.782113 0.000000 7.530636 2.629426 3.962682 3.441071 5.428792 7.639661 2.119267 4.416910 4.005830 1.093796 2.715177 5.759062 4.931239 2.170274 4.071687 3.006847 3.801259 6.076459 6.550361 4.801366 4.081247 7.383957 5.800568 5.216527 5.954537 4.465715 4.649475 0.000000 5.820414 3.322374 2.448619 2.830888 4.205387 6.348369 2.121153 4.206744 4.373909 1.089810 2.689836 5.366846 4.793908 2.168403 2.875403 2.630611 2.671806 4.905362 5.276800 3.553690 2.747949 6.148518 4.298284 3.655178 4.317194 4.800401 5.229627 1.750288 0.000000 8.319546 2.667705 3.964146 3.439499 5.470082 7.465338 2.141843 4.265319 3.531816 2.748152 1.091992 5.131557 5.413835 4.197981 4.089808 5.259138 5.655099 6.532261 6.204057 6.410210 5.675813 7.633075 7.085301 6.423840 7.070814 3.325365 4.381873 2.475398 3.009513 0.000000 8.185759 2.686394 3.528389 2.727545 4.492868 6.236884 2.175610 3.287488 2.778175 3.483832 1.090810 3.711352 4.720175 4.754344 3.349883 5.980374 6.145114 5.678270 4.981597 6.543457 6.291625 6.591915 7.033923 6.800051 7.136443 2.223780 3.771193 3.710068 3.701156 1.775647 0.000000 6.813556 3.370078 2.456996 2.827796 4.240228 6.108984 2.171691 4.035993 3.942547 2.789083 1.088544 4.662868 5.280125 4.224713 2.894794 5.084311 4.992074 5.442786 4.813635 5.550016 4.838593 6.421870 5.924718 5.258694 5.770875 3.757226 4.990711 3.084231 2.496679 1.774103 1.770573 0.000000 9.252413 4.010410 5.286033 3.440506 4.049215 4.881954 4.368968 2.137759 2.650101 5.713839 4.872840 1.093477 2.839463 5.960813 4.170272 7.343048 7.502290 4.511198 4.334303 7.156847 8.262633 4.971210 7.602912 8.664170 8.338200 2.637657 2.807947 6.384472 6.224210 5.671032 4.254019 5.465527 0.000000 7.763134 4.502251 4.343402 3.003264 2.573622 3.159223 4.369506 2.186958 3.476547 5.501984 4.996376 1.089884 2.709881 5.628153 3.198873 6.780388 6.619964 2.919823 2.761792 6.035789 7.350361 3.226102 6.250269 7.541065 7.010488 3.671399 3.930988 6.391314 5.771962 5.979470 4.589498 5.285005 1.762319 0.000000 8.108326 3.878074 3.978473 2.693130 3.103185 4.067544 3.679381 2.176524 2.846060 5.079444 3.803484 1.091775 3.478104 5.669756 3.062099 6.939268 6.852491 4.046827 3.173215 6.591850 7.352678 4.513878 6.845139 7.589572 7.331298 2.533442 3.567430 5.797416 5.324945 4.756354 3.131859 4.140398 1.772423 1.778740 0.000000 8.092235 2.768751 4.746506 2.774699 4.078579 5.826442 3.258436 2.177838 2.689713 3.642609 4.700780 3.480208 1.090510 2.964532 3.743558 4.248768 4.861956 3.946534 5.279505 4.670732 6.013046 5.113238 5.672642 6.833885 6.664396 3.758228 2.675237 4.336109 4.427421 5.247427 4.917515 5.323326 3.782346 3.756429 4.324310 0.000000 9.025452 3.624119 5.561131 3.455632 4.322103 5.567004 4.260203 2.143896 2.774123 5.083498 5.436058 2.709292 1.093122 4.668176 4.379354 5.968910 6.411581 4.164365 5.201178 6.015652 7.504415 4.981406 6.788581 8.152274 7.811416 3.612298 2.463087 5.774865 5.808067 6.089513 5.294199 6.108663 2.584935 2.907903 3.753066 1.770536 0.000000 7.376940 3.953007 4.472946 2.853060 2.998530 4.304955 4.009703 2.185837 3.467903 4.559331 5.284147 2.830278 1.087710 3.996890 3.320311 5.028114 5.137992 2.531105 4.039377 4.497845 6.238146 3.492454 5.133851 6.727401 6.222939 4.311229 3.653560 5.479675 5.030252 6.090932 5.346150 5.677762 3.303957 2.579523 3.775850 1.774092 1.762840 0.000000 7.765217 2.909335 4.778763 3.640782 5.368451 7.493275 3.029861 4.113692 4.014000 2.168137 4.381353 5.635294 3.821068 1.092978 4.417795 2.169095 3.455350 5.477277 6.699004 4.085823 4.456313 6.836568 5.392507 5.684003 6.053123 4.927179 4.260114 2.387633 3.042070 4.468646 5.135620 4.877625 6.137247 6.067862 6.105648 2.867866 4.594098 4.280907 0.000000 6.426622 3.047307 3.552783 2.551308 3.751279 5.814075 2.687238 3.185684 3.741603 2.165222 4.152107 4.573121 2.854636 1.091827 3.029189 2.145951 2.686469 3.747360 5.112734 2.808856 3.837871 5.109199 3.988000 4.778686 4.815966 4.655186 4.207264 3.041828 2.682656 4.649198 4.803861 4.437763 5.267457 4.769169 5.081333 2.211219 3.858764 2.965496 1.752523 0.000000 6.554117 5.090136 5.214304 4.939227 5.800498 7.700678 4.720328 5.685621 6.069841 3.484630 5.986973 7.070276 5.167060 2.158981 5.127982 1.094361 2.142286 5.561455 7.128830 2.752820 3.319249 6.834648 4.108477 4.513353 4.806156 6.979811 6.413363 3.893548 3.691340 6.198235 6.862622 6.099475 7.752491 7.185915 7.555286 4.331361 6.056834 5.127175 2.414139 2.504974 0.000000 6.550686 4.846307 4.854316 4.921733 6.103189 8.163146 4.269119 5.951658 6.072686 2.765252 5.204417 7.350426 5.864891 2.176656 5.092284 1.094082 2.147519 6.247522 7.358276 3.413387 2.644824 7.553020 4.580741 4.036669 4.805780 6.802901 6.578864 2.828195 2.770069 5.204498 6.219289 5.212678 8.087885 7.640711 7.609703 5.076195 6.814195 6.009335 2.560826 3.056388 1.762291 0.000000 5.363755 5.073702 3.667537 3.270288 2.157544 3.319468 4.516916 3.537029 4.950278 4.649836 5.667000 4.028842 3.057430 4.067545 2.862652 4.523913 4.019892 1.075130 3.237648 2.975639 4.989486 2.238086 3.205350 5.146650 4.360344 5.667821 5.450993 5.721588 4.671068 6.563598 5.944279 5.660709 4.857089 3.484983 4.626398 3.378630 3.907722 2.150108 4.770383 3.046811 4.677102 5.572169 0.000000 5.802850 5.783094 3.050914 3.677680 2.141768 2.142257 4.859233 4.179368 5.299421 5.734150 4.847385 3.534480 5.134505 6.309081 2.760477 7.047041 6.315608 3.242816 1.078524 5.805393 6.460258 3.204246 5.429033 6.131215 5.598080 5.183122 6.195777 6.647901 5.403071 5.924275 4.591806 4.454080 4.495195 3.190568 3.024418 5.882613 5.777866 4.826067 7.145309 5.685674 7.741293 7.750851 4.216059 0.000000 4.871757 5.477406 4.193838 4.247921 3.991743 5.474653 4.833114 4.954770 5.961010 4.151454 6.092348 5.957238 4.379609 3.111217 3.932776 2.717109 2.153752 3.367000 5.200380 1.084826 3.387186 4.468318 2.138456 3.870366 3.373850 6.814317 6.440992 5.063423 4.064944 6.719916 6.750012 6.011428 6.779136 5.700671 6.477634 4.034152 5.338426 3.820013 3.852505 2.501197 2.619936 3.756750 2.470691 6.016107 0.000000 4.876525 5.935377 4.153619 5.312072 5.903906 7.736912 4.842779 6.693686 7.036720 3.536102 5.280428 7.815753 6.966280 3.706028 4.924601 2.751689 2.151557 6.275635 6.888098 3.387597 1.084593 7.392566 3.872723 2.142798 3.376214 7.529099 7.814722 3.773648 2.734039 5.417109 6.311736 4.792818 8.744916 7.998667 7.807976 6.475277 8.031310 6.928421 4.529928 4.300752 3.607506 2.409010 5.897300 7.111753 4.289321 0.000000 5.854027 7.352848 5.320958 5.321957 3.242077 2.158797 6.777938 5.311646 6.850055 7.179773 7.624584 4.982417 5.003610 6.793040 4.626692 7.179627 6.409343 2.197394 3.175313 5.181552 7.117086 1.078430 4.723731 6.808825 5.663803 7.322297 7.318851 8.268200 7.052756 8.653372 7.633983 7.476519 5.680767 3.982382 5.438904 5.692161 5.472722 3.998417 7.504307 5.783279 7.312223 8.207615 2.752956 4.193727 4.826376 8.113998 0.000000 2.872126 7.090910 4.263789 5.246626 3.870231 4.522024 6.126982 6.105635 7.367326 5.672321 7.026561 6.636432 5.855598 5.133977 4.316637 4.675827 3.417341 3.228101 4.556482 2.155755 3.870683 3.709047 1.082532 3.405834 2.154333 8.001237 8.030910 6.661896 5.182211 7.827033 7.574245 6.612033 7.602090 6.109636 6.935605 5.896925 6.798761 5.060748 6.068929 4.530295 4.834842 5.533319 2.957822 5.364100 2.468620 4.955163 3.929478 0.000000 2.872967 7.456504 4.227603 6.146277 5.828391 7.100532 6.139833 7.592515 8.269036 5.242548 6.339613 8.352638 7.985027 5.519246 5.241641 4.698233 3.416540 6.208551 6.421395 3.868388 2.158844 6.966118 3.406063 1.082762 2.152428 8.625005 9.177049 5.746048 4.221954 6.745089 7.191263 5.530265 9.405319 8.302772 8.198927 7.781007 9.076145 7.690284 6.524875 5.729580 5.436451 4.723613 6.123786 6.574329 4.953084 2.473668 7.620850 4.298306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2939035 0.1802447 0.1359437 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= 1.11D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 7.79D-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= 1335 1335 1335 1335 1335 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78324043977 -1513.85114346354 -0.067903023766 -1513.85109688073 0.000046582811 -1513.85146051212 -0.000363631387 -1513.85150398193 -0.000043469811 -1513.85150853676 -0.000004554836 -1513.85150910728 -0.000000570518 -1513.85150914489 -0.000000037612 -1513.85150915074 -0.000000005849 -1513.85150915135 -0.000000000608 -1513.85150915105 0.000000000300 -1513.85150915079 0.000000000266 -1513.85150915 12 1.507795325166e+03 -8.641748861589e+03 3.071877336256e+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. PT67859.700S Thu Dec 2 02:58:32 2021 GINC-DEPAZ06 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF12water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8515092 RMSD=2.906e-09 Dipole=3.0978961,2.1855169,-1.0072595 Quadrupole=1.5569927,-11.4172489,9.8602562,-10.3353391,0.7481999,-1.4931749 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.6436789745 -1.1056567417 0.7901833859 0 3.4008183905 1.5873730244 0.5062348688 0 -0.0323939056 -0.571921559 1.4539676903 0 1.8420908894 -0.0613881243 0.2516543537 0 0.3821195309 -1.7997777721 -0.4330511559 0 -0.1246586506 -3.8530392234 -1.1038458902 0 2.2139883719 1.1054832077 1.1370779862 0 2.9710613257 -0.3822055894 -0.7004599303 0 4.0794379117 0.4518223682 -0.0348376185 0 1.1660985552 2.2185852887 1.1211005093 0 2.5289614907 0.6445689078 2.5620698758 0 3.357827774 -1.8612804564 -0.7237093792 0 2.7166814244 0.1522543908 -2.1138868154 0 0.7549820027 2.7202328205 -0.2684073186 0 0.7211991069 -0.7502209677 0.5002958568 0 -0.6566210271 3.3449406338 -0.2777604784 0 -1.7210193066 2.300365465 -0.0291846153 0 -0.097401515 -1.6788396662 -1.7270018281 0 0.3278306223 -3.1265424109 -0.1048382203 0 -1.9946303946 1.3343801494 -1.0057054196 0 -2.3872639755 2.2067844647 1.1962530996 0 -0.3997040098 -2.9516057519 -2.1203195539 0 -2.8900492163 0.2951781608 -0.7702241997 0 -3.2904757486 1.1750539524 1.4550225052 0 -3.5228906171 0.2270123783 0.4666085371 0 4.5834869106 -0.1149230836 0.7543673072 0 4.8160085662 0.8042076888 -0.7546255368 0 1.5738762839 3.0411466727 1.715658429 0 0.2967090371 1.8455369958 1.6621012966 0 2.9036895148 1.5014419814 3.1258012856 0 3.2890935488 -0.1377769098 2.5624658104 0 1.635708958 0.2627332221 3.0532217167 0 4.3672677323 -1.941230262 -1.1364222418 0 2.694435104 -2.4497706777 -1.3572995649 0 3.3625008171 -2.2840730831 0.282868081 0 2.5443455511 1.2289977833 -2.1022137297 0 3.6029500836 -0.0478906278 -2.7216577522 0 1.8693285793 -0.3381465359 -2.5878198098 0 1.4802722405 3.4512884246 -0.6346209465 0 0.7581419119 1.8922919137 -0.9801584726 0 -0.8252184459 3.8142772417 -1.2518873851 0 -0.7230257397 4.1329228173 0.4783409515 0 -0.2113060918 -0.7231129822 -2.2060812434 0 0.6479582913 -3.4861472457 0.8602616074 0 -1.4845359454 1.3801319915 -1.9620311141 0 -2.1897531456 2.9396322693 1.9710215843 0 -0.8078521265 -3.2691427134 -3.0666795813 0 -3.0778077572 -0.454838109 -1.5279173383 0 -3.7919632361 1.1073482298 2.4122585481