Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization ipconazole_RSR CONF55 water EM64L-G16RevC.01 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616860/Gau-27937.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616860/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF55/opt- #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 ipconazole_RSR CONF55 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7349 1.4168 0.9633 1.3368 1.4438 1.3332 1.3081 1.311 1.3457 1.5518 1.5418 1.5377 1.5534 1.537 1.0962 1.5233 1.5266 1.0944 1.5317 1.0913 1.0901 1.0901 1.0958 1.5284 1.5251 1.0965 1.088 1.0901 1.502 1.0932 1.0917 1.0905 1.0931 1.0914 1.0931 1.0919 1.0883 1.3914 1.3936 1.0787 1.3881 1.0832 1.3861 1.0838 1.3847 1.0816 1.3867 1.0815 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.2915 122.6035 109.3981 127.987 102.5169 101.8907 112.2635 110.7636 102.8167 103.1479 115.316 112.7974 104.8786 117.4823 107.4059 111.8119 107.6706 107.1699 103.0627 114.8198 107.5906 115.0018 107.536 108.3661 106.9331 111.4936 110.3658 110.9753 110.643 106.4807 104.0769 112.427 110.5765 112.6648 111.0548 106.151 109.399 115.0406 108.0506 108.5838 107.6995 107.8256 114.8825 107.0928 107.5079 110.5705 109.791 106.6219 111.7091 109.7918 109.9516 108.9817 109.487 106.7901 112.877 110.7893 110.8298 107.4535 107.2063 107.4414 111.7497 110.043 112.8762 106.7049 108.3697 106.7923 121.3489 120.4623 118.1743 110.8051 123.0372 126.1447 121.3861 119.7458 118.8678 121.3635 119.5642 119.0721 119.0419 120.235 120.7229 119.0619 120.2928 120.6449 115.3889 121.4549 123.1546 119.5475 119.4801 120.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 -55.6305 59.0826 179.8284 -178.8938 -0.0333 83.606 -153.1754 -38.9195 -95.0301 28.1884 142.4443 0.1522 178.9104 178.9341 -2.3076 -0.0957 -179.6495 -0.1933 -178.9042 0.1826 179.728 91.8987 -32.9598 -153.7434 -27.3768 -152.2353 86.9811 -150.7901 84.3514 -36.4322 -78.7089 47.1177 167.8354 41.5994 167.426 -71.8564 166.6647 -67.5086 53.209 -178.9013 59.7582 -57.6135 58.5889 -62.7516 179.8767 -59.5607 179.0988 61.7271 3.3571 -118.1123 123.7623 131.7193 10.2499 -107.8755 -110.8153 127.7153 9.5899 -175.3215 -52.8124 67.6929 63.3508 -174.1401 -53.6348 -54.4149 68.0942 -171.4005 -39.5606 -161.787 79.7641 -165.2699 72.5037 -45.9452 73.9349 -48.2915 -166.7404 175.8036 54.7829 -62.4261 -64.8267 174.1526 56.9436 55.5132 -65.5075 177.2835 22.3349 144.4042 -96.6638 144.1313 -93.7994 25.1325 -97.893 24.1763 143.1083 -56.2196 64.3377 -176.4881 177.4944 -61.9483 57.2258 60.9874 -178.4553 -59.2811 -56.936 -175.2935 65.5163 66.0096 -52.3479 -171.5381 -177.5646 64.0779 -55.1123 102.0143 -76.5744 -136.4953 44.916 -20.0235 161.3878 -178.6751 1.5494 -0.055 -179.8305 178.7576 -1.3864 0.1249 179.9809 -0.0121 -179.8324 179.7653 -0.055 -0.1256 179.6472 -179.9823 -0.2095 -179.8308 0.0124 -0.0113 179.8318 179.8985 0.0552 0.1265 -179.7168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 658 A 1037 681 2116.7879795432 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.61D-07 NBFU= 656 Berny optimization. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00336 0.00373 0.00382 0.00463 0.00602 0.00739 0.00803 0.00949 0.01317 0.01599 0.01700 0.02187 0.02222 0.02227 0.02247 0.02265 0.02269 0.02273 0.02278 0.02280 0.02394 0.02590 0.02662 0.02751 0.03577 0.03681 0.03884 0.04037 0.04241 0.04299 0.04392 0.04846 0.04952 0.05013 0.05228 0.05305 0.05386 0.05415 0.05475 0.05498 0.05659 0.05704 0.05727 0.05869 0.06039 0.06794 0.07095 0.07371 0.07842 0.08049 0.09284 0.09968 0.10284 0.12713 0.12865 0.13312 0.14848 0.15370 0.15901 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16011 0.16121 0.16278 0.16596 0.17513 0.18003 0.18695 0.19550 0.20225 0.22000 0.22015 0.22836 0.23375 0.23619 0.24756 0.24995 0.25175 0.25837 0.25896 0.26900 0.27189 0.28424 0.28758 0.29231 0.29691 0.29815 0.29922 0.30390 0.31351 0.33039 0.33231 0.34096 0.34142 0.34354 0.34407 0.34525 0.34564 0.34617 0.34660 0.34685 0.34727 0.34780 0.34792 0.34829 0.34972 0.35017 0.35461 0.35559 0.35698 0.35800 0.35813 0.36209 0.36381 0.37443 0.40072 0.40917 0.43103 0.43266 0.46954 0.47481 0.47957 0.49266 0.51481 0.52987 0.54803 0.56474 0.60924 0.65077 -9.12793125e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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-0.00019 -0.00018 0.00025 0.00023 0.00028 0.00028 0.00025 0.00030 0.00021 0.00018 0.00023 0.00017 0.00010 0.00024 0.00017 0.00020 0.00014 -0.00007 -0.00006 -0.00001 0.00000 0.00008 0.00006 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 3.34752 2.72988 1.82361 2.57513 2.75408 2.53921 2.49684 2.50944 2.57422 2.94931 2.92944 2.91684 2.95459 2.92081 2.06806 2.89489 2.90240 2.06966 2.91018 2.06386 2.06383 2.06224 2.07208 2.90620 2.89996 2.07390 2.05224 2.05814 2.85473 2.06636 2.06442 2.06425 2.07129 2.06773 2.06906 2.06836 2.06094 2.64295 2.64659 2.03688 2.63614 2.04952 2.63283 2.04934 2.62614 2.04629 2.62920 2.04633 2.03893 1.90250 2.13426 1.90761 2.24059 1.79392 1.79029 1.95674 1.93695 1.77975 1.80260 2.01884 1.97419 1.83052 2.05282 1.85808 1.95924 1.88359 1.87166 1.79918 2.01072 1.86271 2.00386 1.88582 1.89294 1.86504 1.93987 1.92298 1.93595 1.93558 1.86543 1.82298 1.96104 1.91045 1.97378 1.93126 1.86488 1.91305 2.00316 1.87411 1.90025 1.88599 1.88377 2.00418 1.87197 1.87405 1.92096 1.90549 1.88314 1.95251 1.91282 1.90400 1.90499 1.91360 1.87428 1.96431 1.92467 1.93028 1.88158 1.87969 1.88045 1.93965 1.91858 1.96039 1.87654 1.89093 1.87467 2.11554 2.10377 2.06326 1.92953 2.14440 2.20918 2.11881 2.08723 2.07714 2.11861 2.08694 2.07764 2.07247 2.10623 2.10448 2.07265 2.10678 2.10375 2.00342 2.12511 2.15463 2.08162 2.08100 2.12056 -0.91084 1.09491 -3.08105 -3.10471 -0.00091 1.54627 -2.59623 -0.57611 -1.54982 0.59087 2.61099 0.00206 3.13104 3.10289 -0.05131 -0.00052 -3.13448 -0.00220 -3.13061 0.00170 3.13552 1.60365 -0.58748 -2.68572 -0.48265 -2.67379 1.51116 -2.64899 1.44306 -0.65518 -1.38008 0.81632 2.91860 0.71980 2.91620 -1.26470 2.91510 -1.17168 0.93060 -3.11206 1.05702 -1.00689 1.04307 -1.07103 -3.13494 -1.03097 3.13811 1.07420 0.07148 -2.04299 2.17573 2.31999 0.20553 -1.85894 -1.90437 2.26434 0.19988 -3.07403 -0.92962 1.16449 1.08297 -3.05581 -0.96170 -0.98291 1.16150 -3.02758 -0.67707 -2.82292 1.39136 -2.87788 1.25945 -0.80945 1.29056 -0.85530 -2.92420 3.10696 0.99156 -1.05600 -1.08956 3.07822 1.03067 1.02129 -1.09411 3.14152 0.37376 2.51132 -1.68044 2.49072 -1.65491 0.43652 -1.72242 0.41513 2.50657 -0.98716 1.11459 -3.09043 3.09179 -1.08964 0.98852 1.05004 -3.13140 -1.05323 -0.97487 -3.05019 1.14679 1.17641 -0.89891 -2.98512 -3.06361 1.14426 -0.94196 1.75520 -1.34790 -2.40805 0.77203 -0.35948 2.82060 -3.10428 0.03558 -0.00031 3.13955 3.10500 -0.03679 0.00077 -3.14102 0.00113 -3.14037 -3.13874 0.00295 -0.00203 3.13770 3.13976 -0.00369 -3.14126 -0.00245 0.00024 3.13905 -3.14148 0.00289 0.00197 -3.13685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001789 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.288884e-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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7714 1.4446 0.965 1.3627 1.4574 1.3437 1.3213 1.3279 1.3622 1.5607 1.5502 1.5435 1.5635 1.5456 1.0944 1.5319 1.5359 1.0952 1.54 1.0921 1.0921 1.0913 1.0965 1.5379 1.5346 1.0975 1.086 1.0891 1.5107 1.0935 1.0924 1.0924 1.0961 1.0942 1.0949 1.0945 1.0906 1.3986 1.4005 1.0779 1.395 1.0846 1.3932 1.0845 1.3897 1.0829 1.3913 1.0829 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.0065 122.283 109.299 128.376 102.7838 102.5766 112.1148 110.9823 101.9702 103.2816 115.672 113.1084 104.8811 117.6132 106.4622 112.2592 107.9227 107.2372 103.0859 115.2053 106.7216 114.8166 108.0499 108.457 106.8596 111.1515 110.1759 110.9244 110.8946 106.8809 104.4473 112.3617 109.4616 113.0889 110.6553 106.8464 109.6115 114.7683 107.3782 108.8756 108.0623 107.9337 114.8286 107.26 107.3742 110.0649 109.1745 107.8955 111.8692 109.5943 109.0928 109.1477 109.6423 107.3892 112.5482 110.276 110.5968 107.8055 107.698 107.7412 111.1325 109.9272 112.3225 107.517 108.3415 107.4123 121.2104 120.5383 118.2158 110.5526 122.8666 126.5763 121.3991 119.5894 119.0114 121.3873 119.5737 119.0391 118.7449 120.6779 120.5772 118.7553 120.709 120.5356 114.7879 121.7589 123.4518 119.2683 119.234 121.4975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 -52.2225 62.7026 -176.5671 -177.8903 -0.0638 88.5609 -148.7825 -33.0374 -88.8222 33.8345 149.5795 0.1205 179.3968 177.7765 -2.9472 -0.0119 -179.5926 -0.1184 -179.3614 0.0811 179.6539 91.8977 -33.6458 -153.8632 -27.6441 -153.1876 86.5949 -151.7612 82.6954 -37.5221 -79.0803 46.7692 167.2175 41.2383 167.0878 -72.4639 167.0187 -67.1318 53.3165 -178.3237 60.5421 -57.7108 59.7461 -61.3881 -179.641 -59.0857 179.7801 61.5273 4.0829 -117.0741 124.6394 132.9092 11.7523 -106.5342 -109.1279 129.7151 11.4286 -176.1467 -53.2838 66.6983 62.0329 -175.1043 -55.1222 -56.3356 66.5273 -173.4906 -38.798 -161.7464 79.7162 -164.8973 72.1543 -46.3831 73.9347 -49.0137 -167.5511 178.0126 56.8116 -60.5055 -62.4267 176.3723 59.0552 58.5184 -62.6827 180.0003 21.426 143.9002 -96.2722 142.727 -94.7988 25.0288 -98.6703 23.8039 143.6316 -56.5511 63.8704 -177.0603 177.1605 -62.4179 56.6513 60.1737 -179.4047 -60.3354 -55.8704 -174.7759 65.6901 67.3872 -51.5183 -171.0523 -175.5441 65.5504 -53.9836 100.5562 -77.2346 -137.9849 44.2244 -20.6084 161.6009 -177.8579 2.0422 -0.0173 179.8829 177.8989 -2.1116 0.0432 -179.9674 0.0651 -179.9303 -179.8357 0.169 -0.1159 179.778 179.8947 -0.2115 -179.9823 -0.1409 0.0131 179.8545 -179.9927 0.1658 0.1132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0590730734 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.789679 0.000000 8.723696 3.645764 0.000000 7.798775 4.444231 1.336772 0.000000 9.543179 5.705593 2.176660 2.243140 0.000000 8.244186 1.416811 2.513454 3.281234 4.452239 0.000000 8.905348 2.466075 3.107643 4.000598 4.477406 1.551831 0.000000 6.718281 2.435827 3.061257 3.207285 4.784895 1.541783 2.423579 0.000000 8.058721 3.207987 4.213928 4.758698 5.420880 2.461540 1.553398 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1.089127 2.889907 5.753491 4.188954 4.250102 3.305480 5.415560 4.703349 6.664797 6.092628 3.808437 6.930218 3.704419 3.072792 5.365606 5.223180 5.019027 4.537891 4.721965 1.758557 0.000000 6.527261 3.175771 3.400995 3.130745 5.264790 2.830982 4.262729 2.163578 4.570810 3.511898 5.482410 2.866836 1.093473 6.763907 5.828171 2.135743 4.716527 3.326114 2.719829 4.508195 4.075343 4.402892 4.784700 4.567730 2.493532 5.384241 5.151221 3.944400 3.738318 5.603108 3.837894 2.252355 0.000000 6.534079 2.616302 4.532048 4.604687 6.505914 2.850812 4.126292 2.156397 4.079941 2.820484 5.154850 3.609602 1.092444 6.451722 5.758363 2.141261 5.760441 2.638002 3.402111 4.024550 4.565839 5.840486 4.791166 4.799244 3.050808 4.603685 4.879023 3.343387 2.531995 4.940110 4.409851 3.221181 1.761570 0.000000 8.741933 0.965012 4.448541 5.236078 6.422346 1.981438 2.610069 2.659069 2.938062 2.696245 2.922913 3.191397 3.162389 4.299332 3.583158 4.438241 5.310894 4.854106 5.573197 6.202908 6.784741 6.311093 7.032350 3.633385 3.666120 3.034128 4.014021 3.741625 2.252434 2.412188 3.437516 3.432998 3.679178 2.675588 0.000000 10.621409 4.764354 5.626570 6.620299 6.324175 4.274264 2.765268 4.909363 2.678260 4.187172 2.201527 5.291785 6.351119 1.092355 3.474307 7.202043 5.439437 7.664228 7.845456 8.658597 8.820204 6.933387 9.176152 3.007556 5.113777 2.250230 2.715502 4.778186 4.534853 2.517084 5.253785 6.259715 6.932920 6.472962 4.465572 0.000000 11.248724 4.954328 4.828027 5.938512 5.175556 4.244319 2.791954 5.155847 3.468292 4.932520 2.175962 4.761445 6.631426 1.096081 2.758874 7.617061 4.296326 8.354277 8.073235 9.400907 9.148532 6.046783 9.745996 2.502095 5.139559 3.531409 3.399252 5.598134 5.477787 3.064266 4.530347 5.831631 6.959818 6.910180 4.996955 1.768298 0.000000 12.084063 5.031465 5.985081 7.190229 6.722392 4.813480 3.479799 5.866064 4.020409 5.436473 2.178609 5.518938 7.223025 1.094198 2.715746 8.307240 5.676821 8.861058 9.006403 9.983099 10.112601 7.510964 10.543936 3.707156 6.150326 3.625530 4.276480 6.215880 5.652364 2.490277 5.126968 6.492875 7.637675 7.238022 4.868813 1.765566 1.769061 0.000000 11.507464 3.859399 3.558280 4.910061 4.455643 3.422538 2.836289 4.836065 4.314330 5.291118 2.182947 3.201821 5.988430 2.811997 1.094894 7.295649 3.214822 8.245114 7.795212 9.478510 9.084494 5.261879 9.835162 2.674313 4.955016 4.640532 4.706975 6.216299 5.703767 3.065917 2.473445 4.162566 5.953842 6.186367 4.335536 3.824883 2.625174 3.146008 0.000000 12.374302 4.105718 5.097820 6.444812 6.200042 4.202561 3.526144 5.657351 4.747391 5.791865 2.167458 4.375907 6.745910 2.664142 1.094529 8.100929 4.943322 8.839750 8.833026 10.124362 10.117093 6.938320 10.686792 3.806727 6.044669 4.671952 5.316833 6.789009 5.919777 2.510415 3.602728 5.204161 6.863016 6.676761 4.307106 3.682826 3.004697 2.417265 1.765841 0.000000 11.224218 2.681022 3.908096 5.207622 5.481286 2.935664 2.926227 4.479875 4.328471 4.964875 2.194473 2.889932 5.333722 3.467058 1.090604 6.778615 4.153691 7.599637 7.530407 8.935221 8.874356 5.940549 9.485121 3.345520 4.958147 4.516586 5.075031 6.022540 5.060126 2.469494 2.077295 3.559005 5.312000 5.243677 3.172629 4.344073 3.797733 3.692022 1.771927 1.761201 0.000000 10.603787 4.654323 2.130569 3.234520 2.151999 3.605975 3.330958 4.557594 4.664245 5.384476 3.725889 2.843813 5.661151 4.205416 3.279298 6.737697 1.077866 7.925328 6.814997 9.000226 8.028158 3.155488 9.025940 2.510943 4.171802 5.418220 4.707007 6.066357 6.130797 4.741423 2.625806 3.769207 5.414157 6.241187 5.313627 4.936428 3.579030 4.906304 2.345434 4.108322 3.604504 0.000000 4.876581 4.701585 6.485754 6.311186 8.158167 4.798179 5.649972 3.609708 4.925964 3.415448 6.740078 5.809638 2.739520 7.761562 7.686462 2.151822 7.615533 1.084558 3.388352 2.142365 3.872246 7.382718 3.376390 6.316284 4.264276 5.258808 5.504219 3.235256 2.950533 6.399207 6.677757 5.531493 3.628673 2.408484 4.368889 7.456303 8.287542 8.577797 8.164044 8.546897 7.342135 8.154665 0.000000 4.876102 5.332818 4.163836 3.172942 5.078335 4.451770 5.390304 3.235198 5.303340 4.245738 6.886588 4.491096 2.727222 7.814816 7.449366 2.153297 5.156617 3.387853 1.084467 3.872306 2.141028 3.898962 3.376746 5.306091 2.699583 6.282029 5.387970 4.048042 4.868486 7.219153 5.567055 4.209087 2.571544 3.746297 5.698217 7.785863 7.774358 8.843988 7.331969 8.534013 7.212899 6.104664 4.289346 0.000000 2.872757 7.068807 8.213673 7.730563 9.522660 6.912651 7.605907 5.491553 6.642712 5.184644 8.832449 7.845056 4.692754 9.654207 9.890696 3.417260 9.262452 2.158689 3.870715 1.082853 3.406433 8.595967 2.152878 8.092876 5.778432 7.005275 6.903092 4.522752 4.979595 8.580158 8.816267 7.569453 5.436056 4.712210 6.751691 9.188081 10.080894 10.540997 10.265109 10.782310 9.646832 9.932265 2.473517 4.955148 0.000000 2.872792 7.503925 6.533057 5.470970 7.058983 6.676117 7.414741 5.252349 6.928145 5.766951 8.945031 6.923000 4.685054 9.697451 9.707033 3.417819 7.370188 3.870581 2.157463 3.405915 1.082872 5.874007 2.153904 7.330200 4.740434 7.804720 6.811189 5.137402 6.310750 9.209167 8.005609 6.661755 4.793212 5.518112 7.680572 9.458496 9.662868 10.759423 9.615036 10.771932 9.548277 8.327995 4.955100 2.472706 4.298319 0.000000 8.294782 6.543995 3.137699 2.100156 2.154111 5.276617 5.700891 5.008627 6.296603 6.159673 6.934487 4.491289 5.429738 7.528644 6.997163 5.703566 3.141475 7.044550 4.919533 7.645869 5.724287 1.078956 7.055415 4.944411 4.053968 7.375117 6.062453 6.266265 7.091957 7.750438 5.159613 4.666974 4.925227 6.448204 7.209203 7.820114 6.976986 8.495325 6.327722 8.009542 7.011791 4.168879 7.776787 3.882691 8.715483 5.519092 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4039909 0.1207139 0.1044458 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= 675 675 675 675 675 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2098.0114520087 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0585415591 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 681 A 658 A 658 1037 681 89 89 2095.4599750842 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0583095008 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 681 A 658 A 658 1037 681 89 89 2100.7308100185 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0587171496 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 681 A 658 A 658 1037 681 89 89 2101.0875033652 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0588260483 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 681 A 658 A 658 1037 681 89 89 2100.5247479895 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0587384363 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 681 A 658 A 658 1037 681 89 89 2100.6655035569 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0587967526 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 681 A 658 A 658 1037 681 89 89 2100.8205826855 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0587963367 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 681 A 658 A 658 1037 681 89 89 2100.9161589773 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0588016724 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 681 A 658 A 658 1037 681 89 89 2101.2579680488 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0588268795 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 681 A 658 A 658 1037 681 89 89 2101.5209863599 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0588435042 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 681 A 658 A 658 1037 681 89 89 2101.6485515657 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0588498092 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 681 A 658 A 658 1037 681 89 89 2101.6834903848 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0588497949 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= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.42D-07 NBFU= 656 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= 675 675 675 675 675 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75377629450 -1400.02017717412 -0.266400879617 -1400.36355134772 -0.343374173593 -1400.38004243841 -0.016491090694 -1400.39051690253 -0.010474464123 -1400.39088175818 -0.000364855649 -1400.39093109161 -0.000049333432 -1400.39093415346 -0.000003061846 -1400.39093434451 -0.000000191048 -1400.39093438159 -0.000000037086 -1400.39093438335 -0.000000001757 -1400.39093438359 -0.000000000239 -1400.39093438356 0.000000000028 -1400.39093438364 -0.000000000074 -1400.39093438 14 1.395740748944e+03 -7.512219082522e+03 2.599350838653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. -1.55550829e+00 -1.78082219e+00 -3.39186767e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 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 0.012639015 0.006826561 -0.006114770 -0.004972718 0.003420704 0.013484896 -0.010002427 0.002505420 0.006733269 0.016402507 0.006345478 0.005743657 -0.000742803 -0.009205955 -0.012577769 0.003966814 -0.005760710 -0.008972801 -0.001688808 -0.001769065 -0.003245762 0.002836155 -0.000099613 -0.000930328 -0.001645169 0.003956740 -0.003331739 0.001735656 0.005224854 -0.001781763 -0.001511253 0.000409409 0.000663976 -0.003141279 -0.001231306 0.008238199 0.001155287 -0.001311101 0.003928461 -0.003066459 0.001775405 -0.003869637 -0.002202034 -0.004007010 0.002734248 -0.000909299 -0.000982345 0.002086511 -0.017775951 -0.002022565 0.002544177 -0.002806615 0.003036537 0.002664859 -0.000520211 -0.005053787 -0.001140209 0.000093718 0.005010400 0.001317513 0.002740950 -0.003456481 -0.002726036 0.014620822 -0.004826333 -0.009690333 -0.006502157 -0.003471443 0.002916828 0.000307782 -0.000410533 0.001611035 -0.000541908 -0.000824286 0.000440276 -0.000639610 0.000312805 0.000333113 0.000293577 -0.000446181 -0.001492419 0.001188388 0.000320597 -0.000471762 -0.000233603 -0.000522292 0.001322756 0.001175428 0.000664248 0.000832595 -0.000396672 0.001450605 -0.000990871 0.000503896 0.001634854 -0.000279321 0.000025483 -0.000637635 -0.000223310 -0.001357053 0.000496193 -0.000139807 -0.001100088 0.001420900 0.000753086 0.000782520 0.001293385 -0.000490242 0.000793581 -0.001927210 -0.000758761 -0.001997985 -0.000101805 0.000779284 0.001675692 -0.000690611 -0.001147014 -0.002197762 0.000694823 0.000060853 0.001688117 -0.000017300 0.001129310 0.000086641 0.001186560 0.000743820 -0.000947640 0.000331486 0.000518585 -0.000136578 -0.000470040 -0.000043458 0.000713680 0.001067838 -0.000176167 0.001088952 -0.000125907 -0.000745764 0.000521422 -0.000014286 -0.000241263 0.017775951 0.004181030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39452727425 -1400.39454182274 -0.000014548485 -1400.39454183236 -0.000000009623 -1400.39454195871 -0.000000126351 -1400.39454196223 -0.000000003515 -1400.39454196364 -0.000000001412 -1400.39454196375 -0.000000000114 -1400.39454196367 0.000000000083 -1400.39454196369 -0.000000000017 -1400.39454196 9 1.395094346886e+03 -7.481447932315e+03 2.584326182505e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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) PT152743.100S Sat Sep 4 14:41:28 2021 -1.63159836e+00 -1.81543315e+00 -2.78062257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.394542 6.127E-9 9.08E-6 1.0946848,-0.8213899,-0.2732949,-8.342913,-0.7458509,-1.1830374 C01 [X(C18H24Cl1N3O1)] -2.2404525 0.7274887 0.6973966 0.000012720 0.000009826 -0.000006707 0.000001313 0.000008585 0.000008676 -0.000008889 -0.000000628 -0.000019937 -0.000001323 -0.000040002 -0.000018528 0.000002115 -0.000008401 0.000019011 0.000021106 0.000003471 -0.000018929 -0.000007234 0.000004808 0.000018146 -0.000017159 -0.000010204 0.000003085 0.000002732 -0.000011887 -0.000004968 0.000004627 0.000004820 0.000014887 0.000010196 0.000004839 -0.000003173 -0.000000897 -0.000009453 -0.000001698 0.000001146 -0.000002703 -0.000006759 -0.000002166 -0.000004283 0.000002802 -0.000003818 0.000002274 -0.000007858 -0.000003998 0.000016646 0.000005977 0.000023687 0.000001644 0.000011093 -0.000009310 -0.000013318 0.000007175 0.000003921 -0.000006228 -0.000008674 0.000017681 0.000009540 -0.000008433 0.000008268 -0.000002008 -0.000006440 -0.000017219 0.000040385 0.000006018 -0.000026690 -0.000003457 0.000015234 0.000003930 -0.000003223 -0.000006911 0.000004880 0.000007965 -0.000001113 -0.000002063 0.000001489 0.000005022 -0.000006950 0.000006029 0.000000173 0.000001258 -0.000002308 -0.000001182 -0.000001929 0.000000017 -0.000000636 -0.000003451 0.000001960 -0.000000607 0.000005552 -0.000002295 -0.000005943 -0.000002844 -0.000004922 0.000005181 0.000003435 0.000001309 0.000002995 0.000000472 -0.000000030 0.000000870 -0.000005919 -0.000001572 -0.000003750 -0.000001625 0.000001752 0.000004231 -0.000000980 -0.000000331 -0.000002406 -0.000001243 -0.000001053 0.000001524 0.000003384 -0.000003081 0.000006724 0.000001044 -0.000004879 0.000003379 -0.000000138 -0.000000612 0.000004637 -0.000002230 0.000005860 -0.000009923 -0.000001563 0.000000573 0.000001513 -0.000001921 0.000002414 -0.000000105 -0.000002875 -0.000000438 0.000002041 -0.000001631 0.000001704 -0.000000462 0.000002594 -0.000000595 -0.000005251 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization ipconazole_RSR CONF55 water EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF55 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 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 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/ipconazole_RSR/water/CONF55/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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7714 1.4446 0.965 1.3627 1.4574 1.3437 1.3213 1.3279 1.3622 1.5607 1.5502 1.5435 1.5635 1.5456 1.0944 1.5319 1.5359 1.0952 1.54 1.0921 1.0921 1.0913 1.0965 1.5379 1.5346 1.0975 1.086 1.0891 1.5107 1.0935 1.0924 1.0924 1.0961 1.0942 1.0949 1.0945 1.0906 1.3986 1.4005 1.0779 1.395 1.0846 1.3932 1.0845 1.3897 1.0829 1.3913 1.0829 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.0065 122.283 109.299 128.376 102.7838 102.5766 112.1148 110.9823 101.9702 103.2816 115.672 113.1084 104.8811 117.6132 106.4622 112.2592 107.9227 107.2372 103.0859 115.2053 106.7216 114.8166 108.0499 108.457 106.8596 111.1515 110.1759 110.9244 110.8946 106.8809 104.4473 112.3617 109.4616 113.0889 110.6553 106.8464 109.6115 114.7683 107.3782 108.8756 108.0623 107.9337 114.8286 107.26 107.3742 110.0649 109.1745 107.8955 111.8692 109.5943 109.0928 109.1477 109.6423 107.3892 112.5482 110.276 110.5968 107.8055 107.698 107.7412 111.1325 109.9272 112.3225 107.517 108.3415 107.4123 121.2104 120.5383 118.2158 110.5526 122.8666 126.5763 121.3991 119.5894 119.0114 121.3873 119.5737 119.0391 118.7449 120.6779 120.5772 118.7553 120.709 120.5356 114.7879 121.7589 123.4518 119.2683 119.234 121.4975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 -52.2225 62.7026 -176.5671 -177.8903 -0.0638 88.5609 -148.7825 -33.0374 -88.8222 33.8345 149.5795 0.1205 179.3968 177.7765 -2.9472 -0.0119 -179.5926 -0.1184 -179.3614 0.0811 179.6539 91.8977 -33.6458 -153.8632 -27.6441 -153.1876 86.5949 -151.7612 82.6954 -37.5221 -79.0803 46.7692 167.2175 41.2383 167.0878 -72.4639 167.0187 -67.1318 53.3165 -178.3237 60.5421 -57.7108 59.7461 -61.3881 -179.641 -59.0857 179.7801 61.5273 4.0829 -117.0741 124.6394 132.9092 11.7523 -106.5342 -109.1279 129.7151 11.4286 -176.1467 -53.2838 66.6983 62.0329 -175.1043 -55.1222 -56.3356 66.5273 -173.4906 -38.798 -161.7464 79.7162 -164.8973 72.1543 -46.3831 73.9347 -49.0137 -167.5511 178.0126 56.8116 -60.5055 -62.4267 176.3723 59.0552 58.5184 -62.6827 -179.9997 21.426 143.9002 -96.2722 142.727 -94.7988 25.0288 -98.6703 23.8039 143.6316 -56.5511 63.8704 -177.0603 177.1605 -62.4179 56.6513 60.1737 -179.4047 -60.3354 -55.8704 -174.7759 65.6901 67.3872 -51.5183 -171.0523 -175.5441 65.5504 -53.9836 100.5562 -77.2346 -137.9849 44.2244 -20.6084 161.6009 -177.8579 2.0422 -0.0173 179.8829 177.8989 -2.1116 0.0432 -179.9674 0.0651 -179.9303 -179.8357 0.169 -0.1159 179.778 179.8947 -0.2115 -179.9823 -0.1409 0.0131 179.8545 -179.9927 0.1658 0.1132 -179.7282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00211 0.00219 0.00255 0.00301 0.00347 0.00426 0.00693 0.00716 0.00811 0.01130 0.01583 0.01732 0.01752 0.01824 0.02033 0.02179 0.02246 0.02458 0.02539 0.02652 0.02872 0.02887 0.03647 0.03699 0.03839 0.03876 0.03992 0.04051 0.04153 0.04213 0.04276 0.04342 0.04422 0.04469 0.04506 0.04598 0.04640 0.04718 0.04825 0.05071 0.05181 0.05330 0.05640 0.05759 0.06014 0.06413 0.06934 0.07262 0.07424 0.07954 0.08354 0.08824 0.09460 0.11140 0.11169 0.11415 0.11484 0.11754 0.11802 0.11998 0.12036 0.12135 0.12528 0.12914 0.13275 0.13841 0.14255 0.14914 0.14959 0.15930 0.16725 0.16840 0.17836 0.17908 0.18488 0.18733 0.19277 0.19548 0.20171 0.20367 0.21213 0.21906 0.21963 0.23060 0.23840 0.24726 0.25138 0.25496 0.26198 0.26785 0.27459 0.28592 0.28787 0.29262 0.29267 0.30095 0.31690 0.31984 0.32264 0.32428 0.32614 0.32730 0.32866 0.33014 0.33177 0.33215 0.33364 0.33541 0.33642 0.33796 0.33937 0.34006 0.34155 0.34473 0.34959 0.35460 0.35538 0.35788 0.35998 0.36131 0.37136 0.37484 0.37771 0.39566 0.40675 0.41647 0.41716 0.42701 0.46048 0.46173 0.49157 0.50096 0.52093 0.55211 Angle between quadratic step and forces= 74.55 degrees. 1 2 0.00091861 0.00000043 0.00000027 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 D136 D137 D138 D139 D140 D141 3.34748 2.72988 1.82361 2.57513 2.75406 2.53924 2.49686 2.50946 2.57423 2.94932 2.92948 2.91680 2.95463 2.92082 2.06804 2.89489 2.90241 2.06966 2.91015 2.06385 2.06384 2.06224 2.07209 2.90620 2.89994 2.07390 2.05226 2.05815 2.85472 2.06636 2.06442 2.06425 2.07129 2.06774 2.06905 2.06836 2.06094 2.64297 2.64658 2.03687 2.63613 2.04952 2.63284 2.04934 2.62617 2.04630 2.62920 2.04633 2.03893 1.90252 2.13424 1.90763 2.24058 1.79392 1.79030 1.95677 1.93701 1.77972 1.80260 2.01886 1.97411 1.83052 2.05274 1.85812 1.95929 1.88361 1.87164 1.79919 2.01071 1.86264 2.00393 1.88583 1.89293 1.86505 1.93996 1.92293 1.93600 1.93548 1.86542 1.82295 1.96108 1.91047 1.97377 1.93130 1.86482 1.91308 2.00309 1.87410 1.90024 1.88604 1.88380 2.00414 1.87204 1.87403 1.92099 1.90545 1.88313 1.95249 1.91278 1.90403 1.90499 1.91362 1.87429 1.96434 1.92468 1.93028 1.88156 1.87969 1.88044 1.93963 1.91859 1.96040 1.87653 1.89092 1.87470 2.11552 2.10379 2.06325 1.92951 2.14443 2.20917 2.11881 2.08723 2.07714 2.11861 2.08695 2.07762 2.07249 2.10623 2.10447 2.07267 2.10677 2.10374 2.00343 2.12509 2.15464 2.08163 2.08103 2.12053 -0.91146 1.09437 -3.08168 -3.10477 -0.00111 1.54568 -2.59674 -0.57661 -1.55024 0.59052 2.61066 0.00210 3.13106 3.10279 -0.05144 -0.00021 -3.13448 -0.00207 -3.13045 0.00142 3.13555 1.60392 -0.58723 -2.68542 -0.48248 -2.67363 1.51137 -2.64873 1.44331 -0.65488 -1.38021 0.81628 2.91850 0.71974 2.91623 -1.26473 2.91503 -1.17167 0.93055 -3.11234 1.05666 -1.00724 1.04277 -1.07142 -3.13533 -1.03124 3.13776 1.07385 0.07126 -2.04333 2.17537 2.31970 0.20512 -1.85937 -1.90464 2.26396 0.19947 -3.07434 -0.92998 1.16411 1.08268 -3.05615 -0.96206 -0.98324 1.16112 -3.02798 -0.67715 -2.82301 1.39131 -2.87800 1.25933 -0.80954 1.29040 -0.85545 -2.92432 3.10691 0.99155 -1.05602 -1.08955 3.07828 1.03071 1.02134 -1.09402 -3.14159 0.37395 2.51153 -1.68027 2.49106 -1.65455 0.43684 -1.72212 0.41546 2.50684 -0.98700 1.11475 -3.09028 3.09203 -1.08940 0.98875 1.05023 -3.13120 -1.05305 -0.97512 -3.05041 1.14651 1.17613 -0.89916 -2.98543 -3.06382 1.14407 -0.94219 1.75504 -1.34800 -2.40829 0.77186 -0.35968 2.82047 -3.10421 0.03564 -0.00030 3.13955 3.10492 -0.03686 0.00075 -3.14102 0.00114 -3.14038 -3.13872 0.00295 -0.00202 3.13772 3.13975 -0.00369 -3.14128 -0.00246 0.00023 3.13905 -3.14147 0.00289 0.00198 -3.13685 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 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0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00007 0.00000 0.00000 0.00001 -0.00004 -0.00006 -0.00002 -0.00003 -0.00006 -0.00008 0.00003 -0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 0.00006 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00004 0.00000 0.00004 0.00000 -0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00006 -0.00007 0.00005 0.00000 -0.00003 0.00011 -0.00002 0.00013 -0.00006 -0.00009 -0.00003 0.00005 -0.00001 -0.00001 0.00011 -0.00007 -0.00002 -0.00000 -0.00001 -0.00010 0.00009 -0.00006 0.00012 -0.00003 0.00004 -0.00006 0.00002 -0.00001 -0.00004 0.00004 -0.00005 0.00011 0.00000 0.00006 -0.00008 -0.00005 0.00000 -0.00005 0.00004 -0.00001 0.00005 -0.00003 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0.00057 0.00050 0.00052 0.00050 0.00043 0.00045 -0.00039 -0.00043 -0.00041 -0.00055 -0.00059 -0.00057 -0.00055 -0.00060 -0.00057 -0.00012 -0.00012 -0.00008 -0.00027 -0.00027 -0.00023 -0.00019 -0.00019 -0.00015 0.00025 0.00018 0.00023 0.00031 0.00023 0.00029 0.00021 0.00014 0.00020 0.00093 0.00085 0.00101 0.00093 0.00096 0.00088 -0.00009 -0.00011 -0.00001 -0.00003 0.00010 0.00007 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00011 0.00007 0.00000 0.00000 0.00001 -0.00004 -0.00006 -0.00002 -0.00003 -0.00006 -0.00008 0.00003 -0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 0.00006 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00004 0.00000 0.00004 0.00000 -0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00002 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2.92083 2.06807 2.89491 2.90241 2.06966 2.91021 2.06387 2.06383 2.06224 2.07207 2.90620 2.89995 2.07391 2.05224 2.05816 2.85473 2.06637 2.06442 2.06426 2.07130 2.06774 2.06904 2.06836 2.06096 2.64293 2.64662 2.03688 2.63617 2.04952 2.63284 2.04934 2.62613 2.04629 2.62922 2.04633 2.03894 1.90250 2.13429 1.90761 2.24057 1.79392 1.79028 1.95671 1.93693 1.77977 1.80261 2.01883 1.97422 1.83050 2.05287 1.85806 1.95920 1.88358 1.87169 1.79918 2.01071 1.86275 2.00386 1.88581 1.89293 1.86504 1.93986 1.92302 1.93594 1.93559 1.86539 1.82299 1.96102 1.91048 1.97377 1.93126 1.86487 1.91303 2.00319 1.87411 1.90030 1.88596 1.88374 2.00414 1.87199 1.87407 1.92098 1.90551 1.88310 1.95254 1.91281 1.90400 1.90500 1.91357 1.87427 1.96428 1.92472 1.93029 1.88157 1.87968 1.88045 1.93972 1.91862 1.96034 1.87652 1.89088 1.87467 2.11551 2.10378 2.06327 1.92952 2.14446 2.20913 2.11881 2.08724 2.07714 2.11860 2.08693 2.07765 2.07246 2.10622 2.10450 2.07264 2.10679 2.10376 2.00344 2.12510 2.15462 2.08160 2.08100 2.12058 -0.90981 1.09593 -3.07999 -3.10488 -0.00099 1.54602 -2.59646 -0.57637 -1.55018 0.59053 2.61062 0.00207 3.13122 3.10300 -0.05103 -0.00039 -3.13449 -0.00213 -3.13072 0.00157 3.13554 1.60347 -0.58764 -2.68594 -0.48281 -2.67392 1.51097 -2.64918 1.44290 -0.65540 -1.38001 0.81639 2.91868 0.71984 2.91624 -1.26466 2.91515 -1.17164 0.93065 -3.11218 1.05689 -1.00700 1.04298 -1.07114 -3.13503 -1.03109 3.13798 1.07409 0.07169 -2.04276 2.17598 2.32023 0.20578 -1.85867 -1.90412 2.26461 0.20016 -3.07389 -0.92941 1.16467 1.08312 -3.05558 -0.96150 -0.98274 1.16174 -3.02736 -0.67697 -2.82280 1.39148 -2.87776 1.25958 -0.80931 1.29070 -0.85514 -2.92403 3.10754 0.99211 -1.05543 -1.08898 3.07877 1.03123 1.02184 -1.09359 -3.14113 0.37357 2.51110 -1.68068 2.49051 -1.65514 0.43627 -1.72267 0.41486 2.50627 -0.98713 1.11462 -3.09037 3.09177 -1.08967 0.98853 1.05004 -3.13139 -1.05320 -0.97488 -3.05024 1.14674 1.17643 -0.89893 -2.98514 -3.06361 1.14421 -0.94200 1.75596 -1.34715 -2.40728 0.77279 -0.35873 2.82134 -3.10429 0.03554 -0.00031 3.13952 3.10502 -0.03678 0.00078 -3.14103 0.00113 -3.14040 -3.13871 0.00295 -0.00204 3.13771 3.13976 -0.00367 -3.14128 -0.00245 0.00025 3.13907 -3.14146 0.00290 0.00198 -3.13685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.004670 0.000919 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.962544e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2101.6834903848 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0588497949 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.849980 0.000000 8.850262 3.675690 0.000000 7.992985 4.508225 1.362700 0.000000 9.617803 5.743931 2.195874 2.260681 0.000000 8.303987 1.444588 2.528933 3.352053 4.458509 0.000000 8.948439 2.494034 3.141858 4.115222 4.490399 1.560715 0.000000 6.765238 2.468557 3.079561 3.295630 4.767049 1.550212 2.439397 0.000000 8.065147 3.238648 4.259587 4.902345 5.426141 2.476649 1.563520 2.428055 0.000000 6.744491 3.018645 4.340400 4.660555 5.779160 2.413560 2.492549 1.531911 1.539983 0.000000 10.382753 2.927941 4.159427 5.343368 5.411350 2.657255 1.545633 3.843762 2.581550 3.718370 0.000000 8.935875 2.322528 1.457385 2.470294 3.613873 1.543502 2.627822 2.581421 3.852827 3.825497 3.464708 0.000000 6.073531 2.930815 3.825738 3.697617 5.644517 2.605768 3.862837 1.535888 3.839149 2.584715 5.124579 3.210876 0.000000 11.076326 4.421484 5.118463 6.253041 5.854827 3.970693 2.519870 4.911482 3.044742 4.503643 1.537893 4.748569 6.331867 0.000000 11.382647 3.254100 4.041168 5.376481 5.283565 3.166921 2.594484 4.639367 3.973180 4.918870 1.534584 3.311085 5.740393 2.499413 0.000000 4.563484 4.369252 4.869484 4.400748 6.347071 3.933697 4.945718 2.523792 4.540727 3.100048 6.316895 4.559529 1.510655 7.355920 7.092581 0.000000 9.754084 4.606321 1.343708 2.207450 1.327947 3.413681 3.454082 4.074050 4.634762 5.086020 4.236668 2.522107 5.048805 4.853266 3.997510 6.010847 0.000000 4.028494 5.032054 6.156984 5.777820 7.654618 4.844555 5.718227 3.459649 5.021307 3.487003 6.979552 5.706704 2.535307 7.959567 7.903568 1.398598 7.272433 0.000000 4.027766 5.373417 4.905613 4.088917 5.980477 4.656029 5.576186 3.245829 5.232032 3.964974 7.059318 4.996573 2.528542 7.988664 7.775662 1.400510 5.941727 2.402015 0.000000 2.734275 6.404865 7.231092 6.685233 8.502212 6.118915 6.879039 4.651213 6.033082 4.552157 8.190127 6.947864 3.823503 9.051518 9.182551 2.436182 8.284469 1.394978 2.787866 0.000000 2.735129 6.677675 6.187719 5.276895 7.015273 5.967889 6.759092 4.491611 6.210494 4.930691 8.257719 6.369917 3.817591 9.076379 9.070223 2.436194 7.131077 2.787717 1.393239 2.426398 0.000000 8.532488 5.618827 2.097510 1.321282 1.362225 4.349566 4.752217 4.306101 5.508412 5.489984 5.920369 3.503306 4.886164 6.569435 5.925284 5.414374 2.099257 6.770464 4.881818 7.540598 5.883684 0.000000 1.771408 7.098046 7.223641 6.454543 8.202827 6.576301 7.316822 5.052411 6.545881 5.158579 8.746052 7.209581 4.302198 9.545242 9.687504 2.792077 8.202942 2.396215 2.396227 1.389707 1.391312 7.139842 0.000000 9.110942 3.353363 2.658605 3.625313 3.559556 2.145107 1.094362 2.854665 2.166870 3.125711 2.142214 2.677672 4.317512 2.684387 2.861506 5.293774 2.625593 6.216624 5.663224 7.287192 6.815236 3.997674 7.530932 0.000000 6.583033 3.369819 2.659250 2.606073 3.969131 2.140013 2.719010 1.095217 2.745165 2.141484 4.247691 2.728162 2.150245 5.118578 4.989669 2.739189 3.523739 3.856618 2.961834 4.844853 4.159381 3.430891 4.947622 2.702346 0.000000 8.670667 3.580887 5.209293 5.944188 6.401552 3.205203 2.206737 3.316046 1.092143 2.183036 2.588052 4.642630 4.582738 2.833281 4.103321 5.278817 5.537077 5.540005 6.107621 6.537244 7.028731 6.564483 7.201438 2.956555 3.790996 0.000000 8.004011 4.232292 4.488493 5.002754 5.219214 3.250267 2.194370 3.006989 1.092138 2.182658 3.211040 4.424077 4.455075 3.241070 4.567060 4.927085 4.642028 5.438395 5.372542 6.273565 6.215356 5.368663 6.608067 2.286308 2.938640 1.754499 0.000000 5.900141 4.070092 4.964813 5.041807 6.153417 3.387344 3.396667 2.193108 2.209201 1.091292 4.667340 4.673871 2.969291 5.250526 5.920056 2.929366 5.665020 3.120135 3.612257 3.917996 4.323547 5.754157 4.436086 3.828350 2.439701 2.789239 2.394187 0.000000 6.958181 2.852168 5.063077 5.446871 6.703788 2.801064 3.048384 2.160641 2.182922 1.096502 3.960265 4.276267 2.735860 4.857943 5.140827 3.301507 5.902279 3.360065 4.437175 4.508708 5.366818 6.397260 5.376155 3.903175 3.042701 2.358860 3.024041 1.756929 0.000000 10.396113 2.717194 4.905180 6.028504 6.372272 2.933769 2.146317 4.019613 2.745377 3.677476 1.097461 3.968172 5.132404 2.148517 2.143949 6.324549 5.180963 6.802444 7.247659 8.041500 8.424058 6.750780 8.757884 3.032275 4.655860 2.411989 3.585750 4.665293 3.609136 0.000000 10.006829 2.555218 2.059761 3.276226 3.933276 2.170718 2.892164 3.515064 4.337923 4.573140 3.231110 1.086012 4.180021 4.523348 2.618192 5.587799 2.683714 6.675079 6.078376 7.954545 7.454180 4.120209 8.272857 2.947821 3.727885 4.973345 4.945717 5.508433 4.927173 3.768764 0.000000 8.667195 2.519089 2.063522 2.588856 4.215477 2.161683 3.545936 2.826830 4.589401 4.227155 4.387285 1.089127 2.889907 5.753491 4.188954 4.250102 3.305480 5.415560 4.703349 6.664797 6.092628 3.808437 6.930218 3.704419 3.072792 5.365606 5.223180 5.019027 4.537891 4.721965 1.758557 0.000000 6.527261 3.175771 3.400995 3.130745 5.264790 2.830982 4.262729 2.163578 4.570810 3.511898 5.482410 2.866836 1.093473 6.763907 5.828171 2.135743 4.716527 3.326114 2.719829 4.508195 4.075343 4.402892 4.784700 4.567730 2.493532 5.384241 5.151221 3.944400 3.738318 5.603108 3.837894 2.252355 0.000000 6.534079 2.616302 4.532048 4.604687 6.505914 2.850812 4.126292 2.156397 4.079941 2.820484 5.154850 3.609602 1.092444 6.451722 5.758363 2.141261 5.760441 2.638002 3.402111 4.024550 4.565839 5.840486 4.791166 4.799244 3.050808 4.603685 4.879023 3.343387 2.531995 4.940110 4.409851 3.221181 1.761570 0.000000 8.741933 0.965012 4.448541 5.236078 6.422346 1.981438 2.610069 2.659069 2.938062 2.696245 2.922913 3.191397 3.162389 4.299332 3.583158 4.438241 5.310894 4.854106 5.573197 6.202908 6.784741 6.311093 7.032350 3.633385 3.666120 3.034128 4.014021 3.741625 2.252434 2.412188 3.437516 3.432998 3.679178 2.675588 0.000000 10.621409 4.764354 5.626570 6.620299 6.324175 4.274264 2.765268 4.909363 2.678260 4.187172 2.201527 5.291785 6.351119 1.092355 3.474307 7.202043 5.439437 7.664228 7.845456 8.658597 8.820204 6.933387 9.176152 3.007556 5.113777 2.250230 2.715502 4.778186 4.534853 2.517084 5.253785 6.259715 6.932920 6.472962 4.465572 0.000000 11.248724 4.954328 4.828027 5.938512 5.175556 4.244319 2.791954 5.155847 3.468292 4.932520 2.175962 4.761445 6.631426 1.096081 2.758874 7.617061 4.296326 8.354277 8.073235 9.400907 9.148532 6.046783 9.745996 2.502095 5.139559 3.531409 3.399252 5.598134 5.477787 3.064266 4.530347 5.831631 6.959818 6.910180 4.996955 1.768298 0.000000 12.084063 5.031465 5.985081 7.190229 6.722392 4.813480 3.479799 5.866064 4.020409 5.436473 2.178609 5.518938 7.223025 1.094198 2.715746 8.307240 5.676821 8.861058 9.006403 9.983099 10.112601 7.510964 10.543936 3.707156 6.150326 3.625530 4.276480 6.215880 5.652364 2.490277 5.126968 6.492875 7.637675 7.238022 4.868813 1.765566 1.769061 0.000000 11.507464 3.859399 3.558280 4.910061 4.455643 3.422538 2.836289 4.836065 4.314330 5.291118 2.182947 3.201821 5.988430 2.811997 1.094894 7.295649 3.214822 8.245114 7.795212 9.478510 9.084494 5.261879 9.835162 2.674313 4.955016 4.640532 4.706975 6.216299 5.703767 3.065917 2.473445 4.162566 5.953842 6.186367 4.335536 3.824883 2.625174 3.146008 0.000000 12.374302 4.105718 5.097820 6.444812 6.200042 4.202561 3.526144 5.657351 4.747391 5.791865 2.167458 4.375907 6.745910 2.664142 1.094529 8.100929 4.943322 8.839750 8.833026 10.124362 10.117093 6.938320 10.686792 3.806727 6.044669 4.671952 5.316833 6.789009 5.919777 2.510415 3.602728 5.204161 6.863016 6.676761 4.307106 3.682826 3.004697 2.417265 1.765841 0.000000 11.224218 2.681022 3.908096 5.207622 5.481286 2.935664 2.926227 4.479875 4.328471 4.964875 2.194473 2.889932 5.333722 3.467058 1.090604 6.778615 4.153691 7.599637 7.530407 8.935221 8.874356 5.940549 9.485121 3.345520 4.958147 4.516586 5.075031 6.022540 5.060126 2.469494 2.077295 3.559005 5.312000 5.243677 3.172629 4.344073 3.797733 3.692022 1.771927 1.761201 0.000000 10.603787 4.654323 2.130569 3.234520 2.151999 3.605975 3.330958 4.557594 4.664245 5.384476 3.725889 2.843813 5.661151 4.205416 3.279298 6.737697 1.077866 7.925328 6.814997 9.000226 8.028158 3.155488 9.025940 2.510943 4.171802 5.418220 4.707007 6.066357 6.130797 4.741423 2.625806 3.769207 5.414157 6.241187 5.313627 4.936428 3.579030 4.906304 2.345434 4.108322 3.604504 0.000000 4.876581 4.701585 6.485754 6.311186 8.158167 4.798179 5.649972 3.609708 4.925964 3.415448 6.740078 5.809638 2.739520 7.761562 7.686462 2.151822 7.615533 1.084558 3.388352 2.142365 3.872246 7.382718 3.376390 6.316284 4.264276 5.258808 5.504219 3.235256 2.950533 6.399207 6.677757 5.531493 3.628673 2.408484 4.368889 7.456303 8.287542 8.577797 8.164044 8.546897 7.342135 8.154665 0.000000 4.876102 5.332818 4.163836 3.172942 5.078335 4.451770 5.390304 3.235198 5.303340 4.245738 6.886588 4.491096 2.727222 7.814816 7.449366 2.153297 5.156617 3.387853 1.084467 3.872306 2.141028 3.898962 3.376746 5.306091 2.699583 6.282029 5.387970 4.048042 4.868486 7.219153 5.567055 4.209087 2.571544 3.746297 5.698217 7.785863 7.774358 8.843988 7.331969 8.534013 7.212899 6.104664 4.289346 0.000000 2.872757 7.068807 8.213673 7.730563 9.522660 6.912651 7.605907 5.491553 6.642712 5.184644 8.832449 7.845056 4.692754 9.654207 9.890696 3.417260 9.262452 2.158689 3.870715 1.082853 3.406433 8.595967 2.152878 8.092876 5.778432 7.005275 6.903092 4.522752 4.979595 8.580158 8.816267 7.569453 5.436056 4.712210 6.751691 9.188081 10.080894 10.540997 10.265109 10.782310 9.646832 9.932265 2.473517 4.955148 0.000000 2.872792 7.503925 6.533057 5.470970 7.058983 6.676117 7.414741 5.252349 6.928145 5.766951 8.945031 6.923000 4.685054 9.697451 9.707033 3.417819 7.370188 3.870581 2.157463 3.405915 1.082872 5.874007 2.153904 7.330200 4.740434 7.804720 6.811189 5.137402 6.310750 9.209167 8.005609 6.661755 4.793212 5.518112 7.680572 9.458496 9.662868 10.759423 9.615036 10.771932 9.548277 8.327995 4.955100 2.472706 4.298319 0.000000 8.294782 6.543995 3.137699 2.100156 2.154111 5.276617 5.700891 5.008627 6.296603 6.159673 6.934487 4.491289 5.429738 7.528644 6.997163 5.703566 3.141475 7.044550 4.919533 7.645869 5.724287 1.078956 7.055415 4.944411 4.053968 7.375117 6.062453 6.266265 7.091957 7.750438 5.159613 4.666974 4.925227 6.448204 7.209203 7.820114 6.976986 8.495325 6.327722 8.009542 7.011791 4.168879 7.776787 3.882691 8.715483 5.519092 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4039909 0.1207139 0.1044458 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= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.42D-07 NBFU= 656 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= 675 675 675 675 675 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39454196360 -1400.39454196 1 1.395094346019e+03 -7.481447930197e+03 2.584326181254e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14560 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= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.44D+02 7.16D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 3.74D+01 1.09D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 2.66D-01 5.44D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.21D-03 3.43D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 3.25D-06 1.91D-04. 114 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 6.81D-09 9.02D-06. 37 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 9.67D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.04D-14 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 859 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.734 5.017 349.255 19.826 27.700 295.561 392.827 3.145 363.220 21.538 35.210 306.323 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157035.700S Sat Sep 4 16:30:38 2021 -1.63159889e+00 -1.81543367e+00 -2.78062700e-01 3.91733834e+02 5.01722596e+00 3.49254762e+02 1.98263814e+01 2.76996494e+01 2.95561274e+02 -9.4252 -5.6289 -0.0012 -0.0008 -0.0003 4.2764 17.5658 28.3765 36.6649 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 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF55/o #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 ipconazole_RSR CONF55 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 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 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 681 A 658 A 658 1037 681 89 89 2101.6834903848 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0588497949 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.849980 0.000000 8.850262 3.675690 0.000000 7.992985 4.508225 1.362700 0.000000 9.617803 5.743931 2.195874 2.260681 0.000000 8.303987 1.444588 2.528933 3.352053 4.458509 0.000000 8.948439 2.494034 3.141858 4.115222 4.490399 1.560715 0.000000 6.765238 2.468557 3.079561 3.295630 4.767049 1.550212 2.439397 0.000000 8.065147 3.238648 4.259587 4.902345 5.426141 2.476649 1.563520 2.428055 0.000000 6.744491 3.018645 4.340400 4.660555 5.779160 2.413560 2.492549 1.531911 1.539983 0.000000 10.382753 2.927941 4.159427 5.343368 5.411350 2.657255 1.545633 3.843762 2.581550 3.718370 0.000000 8.935875 2.322528 1.457385 2.470294 3.613873 1.543502 2.627822 2.581421 3.852827 3.825497 3.464708 0.000000 6.073531 2.930815 3.825738 3.697617 5.644517 2.605768 3.862837 1.535888 3.839149 2.584715 5.124579 3.210876 0.000000 11.076326 4.421484 5.118463 6.253041 5.854827 3.970693 2.519870 4.911482 3.044742 4.503643 1.537893 4.748569 6.331867 0.000000 11.382647 3.254100 4.041168 5.376481 5.283565 3.166921 2.594484 4.639367 3.973180 4.918870 1.534584 3.311085 5.740393 2.499413 0.000000 4.563484 4.369252 4.869484 4.400748 6.347071 3.933697 4.945718 2.523792 4.540727 3.100048 6.316895 4.559529 1.510655 7.355920 7.092581 0.000000 9.754084 4.606321 1.343708 2.207450 1.327947 3.413681 3.454082 4.074050 4.634762 5.086020 4.236668 2.522107 5.048805 4.853266 3.997510 6.010847 0.000000 4.028494 5.032054 6.156984 5.777820 7.654618 4.844555 5.718227 3.459649 5.021307 3.487003 6.979552 5.706704 2.535307 7.959567 7.903568 1.398598 7.272433 0.000000 4.027766 5.373417 4.905613 4.088917 5.980477 4.656029 5.576186 3.245829 5.232032 3.964974 7.059318 4.996573 2.528542 7.988664 7.775662 1.400510 5.941727 2.402015 0.000000 2.734275 6.404865 7.231092 6.685233 8.502212 6.118915 6.879039 4.651213 6.033082 4.552157 8.190127 6.947864 3.823503 9.051518 9.182551 2.436182 8.284469 1.394978 2.787866 0.000000 2.735129 6.677675 6.187719 5.276895 7.015273 5.967889 6.759092 4.491611 6.210494 4.930691 8.257719 6.369917 3.817591 9.076379 9.070223 2.436194 7.131077 2.787717 1.393239 2.426398 0.000000 8.532488 5.618827 2.097510 1.321282 1.362225 4.349566 4.752217 4.306101 5.508412 5.489984 5.920369 3.503306 4.886164 6.569435 5.925284 5.414374 2.099257 6.770464 4.881818 7.540598 5.883684 0.000000 1.771408 7.098046 7.223641 6.454543 8.202827 6.576301 7.316822 5.052411 6.545881 5.158579 8.746052 7.209581 4.302198 9.545242 9.687504 2.792077 8.202942 2.396215 2.396227 1.389707 1.391312 7.139842 0.000000 9.110942 3.353363 2.658605 3.625313 3.559556 2.145107 1.094362 2.854665 2.166870 3.125711 2.142214 2.677672 4.317512 2.684387 2.861506 5.293774 2.625593 6.216624 5.663224 7.287192 6.815236 3.997674 7.530932 0.000000 6.583033 3.369819 2.659250 2.606073 3.969131 2.140013 2.719010 1.095217 2.745165 2.141484 4.247691 2.728162 2.150245 5.118578 4.989669 2.739189 3.523739 3.856618 2.961834 4.844853 4.159381 3.430891 4.947622 2.702346 0.000000 8.670667 3.580887 5.209293 5.944188 6.401552 3.205203 2.206737 3.316046 1.092143 2.183036 2.588052 4.642630 4.582738 2.833281 4.103321 5.278817 5.537077 5.540005 6.107621 6.537244 7.028731 6.564483 7.201438 2.956555 3.790996 0.000000 8.004011 4.232292 4.488493 5.002754 5.219214 3.250267 2.194370 3.006989 1.092138 2.182658 3.211040 4.424077 4.455075 3.241070 4.567060 4.927085 4.642028 5.438395 5.372542 6.273565 6.215356 5.368663 6.608067 2.286308 2.938640 1.754499 0.000000 5.900141 4.070092 4.964813 5.041807 6.153417 3.387344 3.396667 2.193108 2.209201 1.091292 4.667340 4.673871 2.969291 5.250526 5.920056 2.929366 5.665020 3.120135 3.612257 3.917996 4.323547 5.754157 4.436086 3.828350 2.439701 2.789239 2.394187 0.000000 6.958181 2.852168 5.063077 5.446871 6.703788 2.801064 3.048384 2.160641 2.182922 1.096502 3.960265 4.276267 2.735860 4.857943 5.140827 3.301507 5.902279 3.360065 4.437175 4.508708 5.366818 6.397260 5.376155 3.903175 3.042701 2.358860 3.024041 1.756929 0.000000 10.396113 2.717194 4.905180 6.028504 6.372272 2.933769 2.146317 4.019613 2.745377 3.677476 1.097461 3.968172 5.132404 2.148517 2.143949 6.324549 5.180963 6.802444 7.247659 8.041500 8.424058 6.750780 8.757884 3.032275 4.655860 2.411989 3.585750 4.665293 3.609136 0.000000 10.006829 2.555218 2.059761 3.276226 3.933276 2.170718 2.892164 3.515064 4.337923 4.573140 3.231110 1.086012 4.180021 4.523348 2.618192 5.587799 2.683714 6.675079 6.078376 7.954545 7.454180 4.120209 8.272857 2.947821 3.727885 4.973345 4.945717 5.508433 4.927173 3.768764 0.000000 8.667195 2.519089 2.063522 2.588856 4.215477 2.161683 3.545936 2.826830 4.589401 4.227155 4.387285 1.089127 2.889907 5.753491 4.188954 4.250102 3.305480 5.415560 4.703349 6.664797 6.092628 3.808437 6.930218 3.704419 3.072792 5.365606 5.223180 5.019027 4.537891 4.721965 1.758557 0.000000 6.527261 3.175771 3.400995 3.130745 5.264790 2.830982 4.262729 2.163578 4.570810 3.511898 5.482410 2.866836 1.093473 6.763907 5.828171 2.135743 4.716527 3.326114 2.719829 4.508195 4.075343 4.402892 4.784700 4.567730 2.493532 5.384241 5.151221 3.944400 3.738318 5.603108 3.837894 2.252355 0.000000 6.534079 2.616302 4.532048 4.604687 6.505914 2.850812 4.126292 2.156397 4.079941 2.820484 5.154850 3.609602 1.092444 6.451722 5.758363 2.141261 5.760441 2.638002 3.402111 4.024550 4.565839 5.840486 4.791166 4.799244 3.050808 4.603685 4.879023 3.343387 2.531995 4.940110 4.409851 3.221181 1.761570 0.000000 8.741933 0.965012 4.448541 5.236078 6.422346 1.981438 2.610069 2.659069 2.938062 2.696245 2.922913 3.191397 3.162389 4.299332 3.583158 4.438241 5.310894 4.854106 5.573197 6.202908 6.784741 6.311093 7.032350 3.633385 3.666120 3.034128 4.014021 3.741625 2.252434 2.412188 3.437516 3.432998 3.679178 2.675588 0.000000 10.621409 4.764354 5.626570 6.620299 6.324175 4.274264 2.765268 4.909363 2.678260 4.187172 2.201527 5.291785 6.351119 1.092355 3.474307 7.202043 5.439437 7.664228 7.845456 8.658597 8.820204 6.933387 9.176152 3.007556 5.113777 2.250230 2.715502 4.778186 4.534853 2.517084 5.253785 6.259715 6.932920 6.472962 4.465572 0.000000 11.248724 4.954328 4.828027 5.938512 5.175556 4.244319 2.791954 5.155847 3.468292 4.932520 2.175962 4.761445 6.631426 1.096081 2.758874 7.617061 4.296326 8.354277 8.073235 9.400907 9.148532 6.046783 9.745996 2.502095 5.139559 3.531409 3.399252 5.598134 5.477787 3.064266 4.530347 5.831631 6.959818 6.910180 4.996955 1.768298 0.000000 12.084063 5.031465 5.985081 7.190229 6.722392 4.813480 3.479799 5.866064 4.020409 5.436473 2.178609 5.518938 7.223025 1.094198 2.715746 8.307240 5.676821 8.861058 9.006403 9.983099 10.112601 7.510964 10.543936 3.707156 6.150326 3.625530 4.276480 6.215880 5.652364 2.490277 5.126968 6.492875 7.637675 7.238022 4.868813 1.765566 1.769061 0.000000 11.507464 3.859399 3.558280 4.910061 4.455643 3.422538 2.836289 4.836065 4.314330 5.291118 2.182947 3.201821 5.988430 2.811997 1.094894 7.295649 3.214822 8.245114 7.795212 9.478510 9.084494 5.261879 9.835162 2.674313 4.955016 4.640532 4.706975 6.216299 5.703767 3.065917 2.473445 4.162566 5.953842 6.186367 4.335536 3.824883 2.625174 3.146008 0.000000 12.374302 4.105718 5.097820 6.444812 6.200042 4.202561 3.526144 5.657351 4.747391 5.791865 2.167458 4.375907 6.745910 2.664142 1.094529 8.100929 4.943322 8.839750 8.833026 10.124362 10.117093 6.938320 10.686792 3.806727 6.044669 4.671952 5.316833 6.789009 5.919777 2.510415 3.602728 5.204161 6.863016 6.676761 4.307106 3.682826 3.004697 2.417265 1.765841 0.000000 11.224218 2.681022 3.908096 5.207622 5.481286 2.935664 2.926227 4.479875 4.328471 4.964875 2.194473 2.889932 5.333722 3.467058 1.090604 6.778615 4.153691 7.599637 7.530407 8.935221 8.874356 5.940549 9.485121 3.345520 4.958147 4.516586 5.075031 6.022540 5.060126 2.469494 2.077295 3.559005 5.312000 5.243677 3.172629 4.344073 3.797733 3.692022 1.771927 1.761201 0.000000 10.603787 4.654323 2.130569 3.234520 2.151999 3.605975 3.330958 4.557594 4.664245 5.384476 3.725889 2.843813 5.661151 4.205416 3.279298 6.737697 1.077866 7.925328 6.814997 9.000226 8.028158 3.155488 9.025940 2.510943 4.171802 5.418220 4.707007 6.066357 6.130797 4.741423 2.625806 3.769207 5.414157 6.241187 5.313627 4.936428 3.579030 4.906304 2.345434 4.108322 3.604504 0.000000 4.876581 4.701585 6.485754 6.311186 8.158167 4.798179 5.649972 3.609708 4.925964 3.415448 6.740078 5.809638 2.739520 7.761562 7.686462 2.151822 7.615533 1.084558 3.388352 2.142365 3.872246 7.382718 3.376390 6.316284 4.264276 5.258808 5.504219 3.235256 2.950533 6.399207 6.677757 5.531493 3.628673 2.408484 4.368889 7.456303 8.287542 8.577797 8.164044 8.546897 7.342135 8.154665 0.000000 4.876102 5.332818 4.163836 3.172942 5.078335 4.451770 5.390304 3.235198 5.303340 4.245738 6.886588 4.491096 2.727222 7.814816 7.449366 2.153297 5.156617 3.387853 1.084467 3.872306 2.141028 3.898962 3.376746 5.306091 2.699583 6.282029 5.387970 4.048042 4.868486 7.219153 5.567055 4.209087 2.571544 3.746297 5.698217 7.785863 7.774358 8.843988 7.331969 8.534013 7.212899 6.104664 4.289346 0.000000 2.872757 7.068807 8.213673 7.730563 9.522660 6.912651 7.605907 5.491553 6.642712 5.184644 8.832449 7.845056 4.692754 9.654207 9.890696 3.417260 9.262452 2.158689 3.870715 1.082853 3.406433 8.595967 2.152878 8.092876 5.778432 7.005275 6.903092 4.522752 4.979595 8.580158 8.816267 7.569453 5.436056 4.712210 6.751691 9.188081 10.080894 10.540997 10.265109 10.782310 9.646832 9.932265 2.473517 4.955148 0.000000 2.872792 7.503925 6.533057 5.470970 7.058983 6.676117 7.414741 5.252349 6.928145 5.766951 8.945031 6.923000 4.685054 9.697451 9.707033 3.417819 7.370188 3.870581 2.157463 3.405915 1.082872 5.874007 2.153904 7.330200 4.740434 7.804720 6.811189 5.137402 6.310750 9.209167 8.005609 6.661755 4.793212 5.518112 7.680572 9.458496 9.662868 10.759423 9.615036 10.771932 9.548277 8.327995 4.955100 2.472706 4.298319 0.000000 8.294782 6.543995 3.137699 2.100156 2.154111 5.276617 5.700891 5.008627 6.296603 6.159673 6.934487 4.491289 5.429738 7.528644 6.997163 5.703566 3.141475 7.044550 4.919533 7.645869 5.724287 1.078956 7.055415 4.944411 4.053968 7.375117 6.062453 6.266265 7.091957 7.750438 5.159613 4.666974 4.925227 6.448204 7.209203 7.820114 6.976986 8.495325 6.327722 8.009542 7.011791 4.168879 7.776787 3.882691 8.715483 5.519092 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4039909 0.1207139 0.1044458 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= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.42D-07 NBFU= 656 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= 675 675 675 675 675 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39454196380 -1400.39454196 1 1.395094347221e+03 -7.481447930285e+03 2.584326180141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. PT1349.800S Sat Sep 4 16:31:41 2021 GINC-CIBELES2-330 PAULAPLA 04-Sep-2021 0 Wavefunction ipconazole_RSR CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.394542 RMSD=4.177e-09 Dipole=-2.2404521,0.7274887,0.6973962 Quadrupole=1.094686,-0.8213897,-0.2732963,-8.3429134,-0.7458517,-1.1830364 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4162978902 3.2207129292 -0.9419740156 0 -2.245299682 0.0156660051 2.115760658 0 -0.9944450489 -2.7913952287 0.099213037 0 0.341393237 -2.9029544135 -0.1458240476 0 -0.841780951 -4.043342755 -1.6983358137 0 -1.7826097066 -0.5093777433 0.8520036253 0 -2.8046594411 -0.2546079309 -0.2996637833 0 -0.5119173821 0.2378464909 0.3722599712 0 -2.366983558 1.1071840344 -0.9309789254 0 -1.073895837 1.5369941241 -0.213528776 0 -4.308028366 -0.2775633388 0.0585762265 0 -1.5201405505 -1.9906250452 1.1975676701 0 0.5761674964 0.429466953 1.4391743674 0 -5.1458688626 -0.1032571455 -1.2192166517 0 -4.7754197289 -1.5431183631 0.7899206424 0 1.7970049861 1.1214351293 0.8798773136 0 -1.6760255088 -3.4747924676 -0.8356488808 0 2.0171790789 2.4862726369 1.0915828367 0 2.7170057612 0.4164304045 0.0937497552 0 3.1200069191 3.1386623484 0.5401107844 0 3.8258397585 1.0468909333 -0.4667152267 0 0.3778579867 -3.6593554983 -1.2285588942 0 4.0108640407 2.4062920579 -0.2353196692 0 -2.6363904675 -1.0399530008 -1.0429988768 0 -0.0915171328 -0.3511364643 -0.4498492093 0 -3.1465500376 1.8634096955 -0.8161912402 0 -2.1963481577 0.987807143 -2.0030788547 0 -0.3632615958 2.0358868129 -0.8746054391 0 -1.2973794955 2.2377727314 0.5996627314 0 -4.5022759407 0.5819586535 0.7127240534 0 -2.4390935471 -2.4640513056 1.5304550839 0 -0.8007717273 -2.0455674814 2.0134637166 0 0.868951411 -0.5435198404 1.8432247692 0 0.1674632974 1.0163368637 2.2649940497 0 -2.4938621561 0.9408562033 1.9996256823 0 -4.895391357 0.8104456504 -1.7629511155 0 -4.9868058516 -0.9504504452 -1.89623741 0 -6.21244415 -0.0649590753 -0.9779269118 0 -4.5337434622 -2.4431545815 0.215185529 0 -5.8617069035 -1.5181562917 0.921645003 0 -4.3286747768 -1.6380826064 1.7802830995 0 -2.7518628088 -3.5403432186 -0.8441243439 0 1.3177117064 3.0542545714 1.6952458441 0 2.5673739711 -0.6426716138 -0.0850821802 0 3.2797533194 4.19570153 0.7125071066 0 4.5322465406 0.4903244706 -1.0699028325 0 1.3101822151 -3.9476560074 -1.6887763781 Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF55/o #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 ipconazole_RSR CONF55 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 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 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 681 A 658 A 658 1037 681 89 89 2101.6834903848 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0588497949 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.849980 0.000000 8.850262 3.675690 0.000000 7.992985 4.508225 1.362700 0.000000 9.617803 5.743931 2.195874 2.260681 0.000000 8.303987 1.444588 2.528933 3.352053 4.458509 0.000000 8.948439 2.494034 3.141858 4.115222 4.490399 1.560715 0.000000 6.765238 2.468557 3.079561 3.295630 4.767049 1.550212 2.439397 0.000000 8.065147 3.238648 4.259587 4.902345 5.426141 2.476649 1.563520 2.428055 0.000000 6.744491 3.018645 4.340400 4.660555 5.779160 2.413560 2.492549 1.531911 1.539983 0.000000 10.382753 2.927941 4.159427 5.343368 5.411350 2.657255 1.545633 3.843762 2.581550 3.718370 0.000000 8.935875 2.322528 1.457385 2.470294 3.613873 1.543502 2.627822 2.581421 3.852827 3.825497 3.464708 0.000000 6.073531 2.930815 3.825738 3.697617 5.644517 2.605768 3.862837 1.535888 3.839149 2.584715 5.124579 3.210876 0.000000 11.076326 4.421484 5.118463 6.253041 5.854827 3.970693 2.519870 4.911482 3.044742 4.503643 1.537893 4.748569 6.331867 0.000000 11.382647 3.254100 4.041168 5.376481 5.283565 3.166921 2.594484 4.639367 3.973180 4.918870 1.534584 3.311085 5.740393 2.499413 0.000000 4.563484 4.369252 4.869484 4.400748 6.347071 3.933697 4.945718 2.523792 4.540727 3.100048 6.316895 4.559529 1.510655 7.355920 7.092581 0.000000 9.754084 4.606321 1.343708 2.207450 1.327947 3.413681 3.454082 4.074050 4.634762 5.086020 4.236668 2.522107 5.048805 4.853266 3.997510 6.010847 0.000000 4.028494 5.032054 6.156984 5.777820 7.654618 4.844555 5.718227 3.459649 5.021307 3.487003 6.979552 5.706704 2.535307 7.959567 7.903568 1.398598 7.272433 0.000000 4.027766 5.373417 4.905613 4.088917 5.980477 4.656029 5.576186 3.245829 5.232032 3.964974 7.059318 4.996573 2.528542 7.988664 7.775662 1.400510 5.941727 2.402015 0.000000 2.734275 6.404865 7.231092 6.685233 8.502212 6.118915 6.879039 4.651213 6.033082 4.552157 8.190127 6.947864 3.823503 9.051518 9.182551 2.436182 8.284469 1.394978 2.787866 0.000000 2.735129 6.677675 6.187719 5.276895 7.015273 5.967889 6.759092 4.491611 6.210494 4.930691 8.257719 6.369917 3.817591 9.076379 9.070223 2.436194 7.131077 2.787717 1.393239 2.426398 0.000000 8.532488 5.618827 2.097510 1.321282 1.362225 4.349566 4.752217 4.306101 5.508412 5.489984 5.920369 3.503306 4.886164 6.569435 5.925284 5.414374 2.099257 6.770464 4.881818 7.540598 5.883684 0.000000 1.771408 7.098046 7.223641 6.454543 8.202827 6.576301 7.316822 5.052411 6.545881 5.158579 8.746052 7.209581 4.302198 9.545242 9.687504 2.792077 8.202942 2.396215 2.396227 1.389707 1.391312 7.139842 0.000000 9.110942 3.353363 2.658605 3.625313 3.559556 2.145107 1.094362 2.854665 2.166870 3.125711 2.142214 2.677672 4.317512 2.684387 2.861506 5.293774 2.625593 6.216624 5.663224 7.287192 6.815236 3.997674 7.530932 0.000000 6.583033 3.369819 2.659250 2.606073 3.969131 2.140013 2.719010 1.095217 2.745165 2.141484 4.247691 2.728162 2.150245 5.118578 4.989669 2.739189 3.523739 3.856618 2.961834 4.844853 4.159381 3.430891 4.947622 2.702346 0.000000 8.670667 3.580887 5.209293 5.944188 6.401552 3.205203 2.206737 3.316046 1.092143 2.183036 2.588052 4.642630 4.582738 2.833281 4.103321 5.278817 5.537077 5.540005 6.107621 6.537244 7.028731 6.564483 7.201438 2.956555 3.790996 0.000000 8.004011 4.232292 4.488493 5.002754 5.219214 3.250267 2.194370 3.006989 1.092138 2.182658 3.211040 4.424077 4.455075 3.241070 4.567060 4.927085 4.642028 5.438395 5.372542 6.273565 6.215356 5.368663 6.608067 2.286308 2.938640 1.754499 0.000000 5.900141 4.070092 4.964813 5.041807 6.153417 3.387344 3.396667 2.193108 2.209201 1.091292 4.667340 4.673871 2.969291 5.250526 5.920056 2.929366 5.665020 3.120135 3.612257 3.917996 4.323547 5.754157 4.436086 3.828350 2.439701 2.789239 2.394187 0.000000 6.958181 2.852168 5.063077 5.446871 6.703788 2.801064 3.048384 2.160641 2.182922 1.096502 3.960265 4.276267 2.735860 4.857943 5.140827 3.301507 5.902279 3.360065 4.437175 4.508708 5.366818 6.397260 5.376155 3.903175 3.042701 2.358860 3.024041 1.756929 0.000000 10.396113 2.717194 4.905180 6.028504 6.372272 2.933769 2.146317 4.019613 2.745377 3.677476 1.097461 3.968172 5.132404 2.148517 2.143949 6.324549 5.180963 6.802444 7.247659 8.041500 8.424058 6.750780 8.757884 3.032275 4.655860 2.411989 3.585750 4.665293 3.609136 0.000000 10.006829 2.555218 2.059761 3.276226 3.933276 2.170718 2.892164 3.515064 4.337923 4.573140 3.231110 1.086012 4.180021 4.523348 2.618192 5.587799 2.683714 6.675079 6.078376 7.954545 7.454180 4.120209 8.272857 2.947821 3.727885 4.973345 4.945717 5.508433 4.927173 3.768764 0.000000 8.667195 2.519089 2.063522 2.588856 4.215477 2.161683 3.545936 2.826830 4.589401 4.227155 4.387285 1.089127 2.889907 5.753491 4.188954 4.250102 3.305480 5.415560 4.703349 6.664797 6.092628 3.808437 6.930218 3.704419 3.072792 5.365606 5.223180 5.019027 4.537891 4.721965 1.758557 0.000000 6.527261 3.175771 3.400995 3.130745 5.264790 2.830982 4.262729 2.163578 4.570810 3.511898 5.482410 2.866836 1.093473 6.763907 5.828171 2.135743 4.716527 3.326114 2.719829 4.508195 4.075343 4.402892 4.784700 4.567730 2.493532 5.384241 5.151221 3.944400 3.738318 5.603108 3.837894 2.252355 0.000000 6.534079 2.616302 4.532048 4.604687 6.505914 2.850812 4.126292 2.156397 4.079941 2.820484 5.154850 3.609602 1.092444 6.451722 5.758363 2.141261 5.760441 2.638002 3.402111 4.024550 4.565839 5.840486 4.791166 4.799244 3.050808 4.603685 4.879023 3.343387 2.531995 4.940110 4.409851 3.221181 1.761570 0.000000 8.741933 0.965012 4.448541 5.236078 6.422346 1.981438 2.610069 2.659069 2.938062 2.696245 2.922913 3.191397 3.162389 4.299332 3.583158 4.438241 5.310894 4.854106 5.573197 6.202908 6.784741 6.311093 7.032350 3.633385 3.666120 3.034128 4.014021 3.741625 2.252434 2.412188 3.437516 3.432998 3.679178 2.675588 0.000000 10.621409 4.764354 5.626570 6.620299 6.324175 4.274264 2.765268 4.909363 2.678260 4.187172 2.201527 5.291785 6.351119 1.092355 3.474307 7.202043 5.439437 7.664228 7.845456 8.658597 8.820204 6.933387 9.176152 3.007556 5.113777 2.250230 2.715502 4.778186 4.534853 2.517084 5.253785 6.259715 6.932920 6.472962 4.465572 0.000000 11.248724 4.954328 4.828027 5.938512 5.175556 4.244319 2.791954 5.155847 3.468292 4.932520 2.175962 4.761445 6.631426 1.096081 2.758874 7.617061 4.296326 8.354277 8.073235 9.400907 9.148532 6.046783 9.745996 2.502095 5.139559 3.531409 3.399252 5.598134 5.477787 3.064266 4.530347 5.831631 6.959818 6.910180 4.996955 1.768298 0.000000 12.084063 5.031465 5.985081 7.190229 6.722392 4.813480 3.479799 5.866064 4.020409 5.436473 2.178609 5.518938 7.223025 1.094198 2.715746 8.307240 5.676821 8.861058 9.006403 9.983099 10.112601 7.510964 10.543936 3.707156 6.150326 3.625530 4.276480 6.215880 5.652364 2.490277 5.126968 6.492875 7.637675 7.238022 4.868813 1.765566 1.769061 0.000000 11.507464 3.859399 3.558280 4.910061 4.455643 3.422538 2.836289 4.836065 4.314330 5.291118 2.182947 3.201821 5.988430 2.811997 1.094894 7.295649 3.214822 8.245114 7.795212 9.478510 9.084494 5.261879 9.835162 2.674313 4.955016 4.640532 4.706975 6.216299 5.703767 3.065917 2.473445 4.162566 5.953842 6.186367 4.335536 3.824883 2.625174 3.146008 0.000000 12.374302 4.105718 5.097820 6.444812 6.200042 4.202561 3.526144 5.657351 4.747391 5.791865 2.167458 4.375907 6.745910 2.664142 1.094529 8.100929 4.943322 8.839750 8.833026 10.124362 10.117093 6.938320 10.686792 3.806727 6.044669 4.671952 5.316833 6.789009 5.919777 2.510415 3.602728 5.204161 6.863016 6.676761 4.307106 3.682826 3.004697 2.417265 1.765841 0.000000 11.224218 2.681022 3.908096 5.207622 5.481286 2.935664 2.926227 4.479875 4.328471 4.964875 2.194473 2.889932 5.333722 3.467058 1.090604 6.778615 4.153691 7.599637 7.530407 8.935221 8.874356 5.940549 9.485121 3.345520 4.958147 4.516586 5.075031 6.022540 5.060126 2.469494 2.077295 3.559005 5.312000 5.243677 3.172629 4.344073 3.797733 3.692022 1.771927 1.761201 0.000000 10.603787 4.654323 2.130569 3.234520 2.151999 3.605975 3.330958 4.557594 4.664245 5.384476 3.725889 2.843813 5.661151 4.205416 3.279298 6.737697 1.077866 7.925328 6.814997 9.000226 8.028158 3.155488 9.025940 2.510943 4.171802 5.418220 4.707007 6.066357 6.130797 4.741423 2.625806 3.769207 5.414157 6.241187 5.313627 4.936428 3.579030 4.906304 2.345434 4.108322 3.604504 0.000000 4.876581 4.701585 6.485754 6.311186 8.158167 4.798179 5.649972 3.609708 4.925964 3.415448 6.740078 5.809638 2.739520 7.761562 7.686462 2.151822 7.615533 1.084558 3.388352 2.142365 3.872246 7.382718 3.376390 6.316284 4.264276 5.258808 5.504219 3.235256 2.950533 6.399207 6.677757 5.531493 3.628673 2.408484 4.368889 7.456303 8.287542 8.577797 8.164044 8.546897 7.342135 8.154665 0.000000 4.876102 5.332818 4.163836 3.172942 5.078335 4.451770 5.390304 3.235198 5.303340 4.245738 6.886588 4.491096 2.727222 7.814816 7.449366 2.153297 5.156617 3.387853 1.084467 3.872306 2.141028 3.898962 3.376746 5.306091 2.699583 6.282029 5.387970 4.048042 4.868486 7.219153 5.567055 4.209087 2.571544 3.746297 5.698217 7.785863 7.774358 8.843988 7.331969 8.534013 7.212899 6.104664 4.289346 0.000000 2.872757 7.068807 8.213673 7.730563 9.522660 6.912651 7.605907 5.491553 6.642712 5.184644 8.832449 7.845056 4.692754 9.654207 9.890696 3.417260 9.262452 2.158689 3.870715 1.082853 3.406433 8.595967 2.152878 8.092876 5.778432 7.005275 6.903092 4.522752 4.979595 8.580158 8.816267 7.569453 5.436056 4.712210 6.751691 9.188081 10.080894 10.540997 10.265109 10.782310 9.646832 9.932265 2.473517 4.955148 0.000000 2.872792 7.503925 6.533057 5.470970 7.058983 6.676117 7.414741 5.252349 6.928145 5.766951 8.945031 6.923000 4.685054 9.697451 9.707033 3.417819 7.370188 3.870581 2.157463 3.405915 1.082872 5.874007 2.153904 7.330200 4.740434 7.804720 6.811189 5.137402 6.310750 9.209167 8.005609 6.661755 4.793212 5.518112 7.680572 9.458496 9.662868 10.759423 9.615036 10.771932 9.548277 8.327995 4.955100 2.472706 4.298319 0.000000 8.294782 6.543995 3.137699 2.100156 2.154111 5.276617 5.700891 5.008627 6.296603 6.159673 6.934487 4.491289 5.429738 7.528644 6.997163 5.703566 3.141475 7.044550 4.919533 7.645869 5.724287 1.078956 7.055415 4.944411 4.053968 7.375117 6.062453 6.266265 7.091957 7.750438 5.159613 4.666974 4.925227 6.448204 7.209203 7.820114 6.976986 8.495325 6.327722 8.009542 7.011791 4.168879 7.776787 3.882691 8.715483 5.519092 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4039909 0.1207139 0.1044458 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= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.42D-07 NBFU= 656 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= 675 675 675 675 675 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39454196380 -1400.39454196 1 1.395094347221e+03 -7.481447930285e+03 2.584326180141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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 5.0765 244.23 0.0092 0.000 88 90 0.12931 88 91 0.32158 89 90 0.57883 89 91 -0.19087 -1400.20798414 2 Singlet-A 5.5737 222.45 0.2308 0.000 88 90 -0.25404 89 90 0.23059 89 91 0.60955 3 Singlet-A 5.7832 214.39 0.0003 0.000 89 92 0.33066 89 93 -0.39863 89 94 0.43439 89 95 -0.13332 4 Singlet-A 5.8307 212.64 0.0029 0.000 89 92 0.61333 89 93 0.21045 89 94 -0.23171 5 Singlet-A 6.0117 206.24 0.0063 0.000 89 93 0.44956 89 94 0.47915 89 95 0.22622 6 Singlet-A 6.1696 200.96 0.0384 0.000 86 90 0.55180 87 90 -0.30193 88 90 0.16335 88 91 0.19171 89 90 -0.12649 7 Singlet-A 6.2687 197.78 0.0386 0.000 86 90 0.31147 86 91 0.21327 87 90 0.57088 88 90 -0.11051 8 Singlet-A 6.2737 197.63 0.1215 0.000 86 91 0.50932 87 90 -0.24830 87 91 -0.28739 88 90 -0.23104 89 91 -0.10164 9 Singlet-A 6.3367 195.66 0.0664 0.000 84 92 0.45126 85 92 0.14399 86 92 0.33463 87 91 0.14498 88 91 -0.25507 89 90 0.12096 10 Singlet-A 6.3434 195.45 0.0709 0.000 84 92 -0.16310 86 90 0.18363 86 92 -0.13400 88 90 -0.13846 88 91 -0.16819 89 93 -0.20247 89 95 0.47266 89 96 -0.14531 89 98 -0.12780 PT64188.300S Sat Sep 4 17:16:25 2021 GINC-CIBELES2-330 PAULAPLA 04-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.394542 RMSD=3.684e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4162978902 3.2207129292 -0.9419740156 0 -2.245299682 0.0156660051 2.115760658 0 -0.9944450489 -2.7913952287 0.099213037 0 0.341393237 -2.9029544135 -0.1458240476 0 -0.841780951 -4.043342755 -1.6983358137 0 -1.7826097066 -0.5093777433 0.8520036253 0 -2.8046594411 -0.2546079309 -0.2996637833 0 -0.5119173821 0.2378464909 0.3722599712 0 -2.366983558 1.1071840344 -0.9309789254 0 -1.073895837 1.5369941241 -0.213528776 0 -4.308028366 -0.2775633388 0.0585762265 0 -1.5201405505 -1.9906250452 1.1975676701 0 0.5761674964 0.429466953 1.4391743674 0 -5.1458688626 -0.1032571455 -1.2192166517 0 -4.7754197289 -1.5431183631 0.7899206424 0 1.7970049861 1.1214351293 0.8798773136 0 -1.6760255088 -3.4747924676 -0.8356488808 0 2.0171790789 2.4862726369 1.0915828367 0 2.7170057612 0.4164304045 0.0937497552 0 3.1200069191 3.1386623484 0.5401107844 0 3.8258397585 1.0468909333 -0.4667152267 0 0.3778579867 -3.6593554983 -1.2285588942 0 4.0108640407 2.4062920579 -0.2353196692 0 -2.6363904675 -1.0399530008 -1.0429988768 0 -0.0915171328 -0.3511364643 -0.4498492093 0 -3.1465500376 1.8634096955 -0.8161912402 0 -2.1963481577 0.987807143 -2.0030788547 0 -0.3632615958 2.0358868129 -0.8746054391 0 -1.2973794955 2.2377727314 0.5996627314 0 -4.5022759407 0.5819586535 0.7127240534 0 -2.4390935471 -2.4640513056 1.5304550839 0 -0.8007717273 -2.0455674814 2.0134637166 0 0.868951411 -0.5435198404 1.8432247692 0 0.1674632974 1.0163368637 2.2649940497 0 -2.4938621561 0.9408562033 1.9996256823 0 -4.895391357 0.8104456504 -1.7629511155 0 -4.9868058516 -0.9504504452 -1.89623741 0 -6.21244415 -0.0649590753 -0.9779269118 0 -4.5337434622 -2.4431545815 0.215185529 0 -5.8617069035 -1.5181562917 0.921645003 0 -4.3286747768 -1.6380826064 1.7802830995 0 -2.7518628088 -3.5403432186 -0.8441243439 0 1.3177117064 3.0542545714 1.6952458441 0 2.5673739711 -0.6426716138 -0.0850821802 0 3.2797533194 4.19570153 0.7125071066 0 4.5322465406 0.4903244706 -1.0699028325 0 1.3101822151 -3.9476560074 -1.6887763781 Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF55/o #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 ipconazole_RSR CONF55 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 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 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 1259 A 1121 A 1121 1615 1259 89 89 2101.6834903848 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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 -0.0588497949 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.849980 0.000000 8.850262 3.675690 0.000000 7.992985 4.508225 1.362700 0.000000 9.617803 5.743931 2.195874 2.260681 0.000000 8.303987 1.444588 2.528933 3.352053 4.458509 0.000000 8.948439 2.494034 3.141858 4.115222 4.490399 1.560715 0.000000 6.765238 2.468557 3.079561 3.295630 4.767049 1.550212 2.439397 0.000000 8.065147 3.238648 4.259587 4.902345 5.426141 2.476649 1.563520 2.428055 0.000000 6.744491 3.018645 4.340400 4.660555 5.779160 2.413560 2.492549 1.531911 1.539983 0.000000 10.382753 2.927941 4.159427 5.343368 5.411350 2.657255 1.545633 3.843762 2.581550 3.718370 0.000000 8.935875 2.322528 1.457385 2.470294 3.613873 1.543502 2.627822 2.581421 3.852827 3.825497 3.464708 0.000000 6.073531 2.930815 3.825738 3.697617 5.644517 2.605768 3.862837 1.535888 3.839149 2.584715 5.124579 3.210876 0.000000 11.076326 4.421484 5.118463 6.253041 5.854827 3.970693 2.519870 4.911482 3.044742 4.503643 1.537893 4.748569 6.331867 0.000000 11.382647 3.254100 4.041168 5.376481 5.283565 3.166921 2.594484 4.639367 3.973180 4.918870 1.534584 3.311085 5.740393 2.499413 0.000000 4.563484 4.369252 4.869484 4.400748 6.347071 3.933697 4.945718 2.523792 4.540727 3.100048 6.316895 4.559529 1.510655 7.355920 7.092581 0.000000 9.754084 4.606321 1.343708 2.207450 1.327947 3.413681 3.454082 4.074050 4.634762 5.086020 4.236668 2.522107 5.048805 4.853266 3.997510 6.010847 0.000000 4.028494 5.032054 6.156984 5.777820 7.654618 4.844555 5.718227 3.459649 5.021307 3.487003 6.979552 5.706704 2.535307 7.959567 7.903568 1.398598 7.272433 0.000000 4.027766 5.373417 4.905613 4.088917 5.980477 4.656029 5.576186 3.245829 5.232032 3.964974 7.059318 4.996573 2.528542 7.988664 7.775662 1.400510 5.941727 2.402015 0.000000 2.734275 6.404865 7.231092 6.685233 8.502212 6.118915 6.879039 4.651213 6.033082 4.552157 8.190127 6.947864 3.823503 9.051518 9.182551 2.436182 8.284469 1.394978 2.787866 0.000000 2.735129 6.677675 6.187719 5.276895 7.015273 5.967889 6.759092 4.491611 6.210494 4.930691 8.257719 6.369917 3.817591 9.076379 9.070223 2.436194 7.131077 2.787717 1.393239 2.426398 0.000000 8.532488 5.618827 2.097510 1.321282 1.362225 4.349566 4.752217 4.306101 5.508412 5.489984 5.920369 3.503306 4.886164 6.569435 5.925284 5.414374 2.099257 6.770464 4.881818 7.540598 5.883684 0.000000 1.771408 7.098046 7.223641 6.454543 8.202827 6.576301 7.316822 5.052411 6.545881 5.158579 8.746052 7.209581 4.302198 9.545242 9.687504 2.792077 8.202942 2.396215 2.396227 1.389707 1.391312 7.139842 0.000000 9.110942 3.353363 2.658605 3.625313 3.559556 2.145107 1.094362 2.854665 2.166870 3.125711 2.142214 2.677672 4.317512 2.684387 2.861506 5.293774 2.625593 6.216624 5.663224 7.287192 6.815236 3.997674 7.530932 0.000000 6.583033 3.369819 2.659250 2.606073 3.969131 2.140013 2.719010 1.095217 2.745165 2.141484 4.247691 2.728162 2.150245 5.118578 4.989669 2.739189 3.523739 3.856618 2.961834 4.844853 4.159381 3.430891 4.947622 2.702346 0.000000 8.670667 3.580887 5.209293 5.944188 6.401552 3.205203 2.206737 3.316046 1.092143 2.183036 2.588052 4.642630 4.582738 2.833281 4.103321 5.278817 5.537077 5.540005 6.107621 6.537244 7.028731 6.564483 7.201438 2.956555 3.790996 0.000000 8.004011 4.232292 4.488493 5.002754 5.219214 3.250267 2.194370 3.006989 1.092138 2.182658 3.211040 4.424077 4.455075 3.241070 4.567060 4.927085 4.642028 5.438395 5.372542 6.273565 6.215356 5.368663 6.608067 2.286308 2.938640 1.754499 0.000000 5.900141 4.070092 4.964813 5.041807 6.153417 3.387344 3.396667 2.193108 2.209201 1.091292 4.667340 4.673871 2.969291 5.250526 5.920056 2.929366 5.665020 3.120135 3.612257 3.917996 4.323547 5.754157 4.436086 3.828350 2.439701 2.789239 2.394187 0.000000 6.958181 2.852168 5.063077 5.446871 6.703788 2.801064 3.048384 2.160641 2.182922 1.096502 3.960265 4.276267 2.735860 4.857943 5.140827 3.301507 5.902279 3.360065 4.437175 4.508708 5.366818 6.397260 5.376155 3.903175 3.042701 2.358860 3.024041 1.756929 0.000000 10.396113 2.717194 4.905180 6.028504 6.372272 2.933769 2.146317 4.019613 2.745377 3.677476 1.097461 3.968172 5.132404 2.148517 2.143949 6.324549 5.180963 6.802444 7.247659 8.041500 8.424058 6.750780 8.757884 3.032275 4.655860 2.411989 3.585750 4.665293 3.609136 0.000000 10.006829 2.555218 2.059761 3.276226 3.933276 2.170718 2.892164 3.515064 4.337923 4.573140 3.231110 1.086012 4.180021 4.523348 2.618192 5.587799 2.683714 6.675079 6.078376 7.954545 7.454180 4.120209 8.272857 2.947821 3.727885 4.973345 4.945717 5.508433 4.927173 3.768764 0.000000 8.667195 2.519089 2.063522 2.588856 4.215477 2.161683 3.545936 2.826830 4.589401 4.227155 4.387285 1.089127 2.889907 5.753491 4.188954 4.250102 3.305480 5.415560 4.703349 6.664797 6.092628 3.808437 6.930218 3.704419 3.072792 5.365606 5.223180 5.019027 4.537891 4.721965 1.758557 0.000000 6.527261 3.175771 3.400995 3.130745 5.264790 2.830982 4.262729 2.163578 4.570810 3.511898 5.482410 2.866836 1.093473 6.763907 5.828171 2.135743 4.716527 3.326114 2.719829 4.508195 4.075343 4.402892 4.784700 4.567730 2.493532 5.384241 5.151221 3.944400 3.738318 5.603108 3.837894 2.252355 0.000000 6.534079 2.616302 4.532048 4.604687 6.505914 2.850812 4.126292 2.156397 4.079941 2.820484 5.154850 3.609602 1.092444 6.451722 5.758363 2.141261 5.760441 2.638002 3.402111 4.024550 4.565839 5.840486 4.791166 4.799244 3.050808 4.603685 4.879023 3.343387 2.531995 4.940110 4.409851 3.221181 1.761570 0.000000 8.741933 0.965012 4.448541 5.236078 6.422346 1.981438 2.610069 2.659069 2.938062 2.696245 2.922913 3.191397 3.162389 4.299332 3.583158 4.438241 5.310894 4.854106 5.573197 6.202908 6.784741 6.311093 7.032350 3.633385 3.666120 3.034128 4.014021 3.741625 2.252434 2.412188 3.437516 3.432998 3.679178 2.675588 0.000000 10.621409 4.764354 5.626570 6.620299 6.324175 4.274264 2.765268 4.909363 2.678260 4.187172 2.201527 5.291785 6.351119 1.092355 3.474307 7.202043 5.439437 7.664228 7.845456 8.658597 8.820204 6.933387 9.176152 3.007556 5.113777 2.250230 2.715502 4.778186 4.534853 2.517084 5.253785 6.259715 6.932920 6.472962 4.465572 0.000000 11.248724 4.954328 4.828027 5.938512 5.175556 4.244319 2.791954 5.155847 3.468292 4.932520 2.175962 4.761445 6.631426 1.096081 2.758874 7.617061 4.296326 8.354277 8.073235 9.400907 9.148532 6.046783 9.745996 2.502095 5.139559 3.531409 3.399252 5.598134 5.477787 3.064266 4.530347 5.831631 6.959818 6.910180 4.996955 1.768298 0.000000 12.084063 5.031465 5.985081 7.190229 6.722392 4.813480 3.479799 5.866064 4.020409 5.436473 2.178609 5.518938 7.223025 1.094198 2.715746 8.307240 5.676821 8.861058 9.006403 9.983099 10.112601 7.510964 10.543936 3.707156 6.150326 3.625530 4.276480 6.215880 5.652364 2.490277 5.126968 6.492875 7.637675 7.238022 4.868813 1.765566 1.769061 0.000000 11.507464 3.859399 3.558280 4.910061 4.455643 3.422538 2.836289 4.836065 4.314330 5.291118 2.182947 3.201821 5.988430 2.811997 1.094894 7.295649 3.214822 8.245114 7.795212 9.478510 9.084494 5.261879 9.835162 2.674313 4.955016 4.640532 4.706975 6.216299 5.703767 3.065917 2.473445 4.162566 5.953842 6.186367 4.335536 3.824883 2.625174 3.146008 0.000000 12.374302 4.105718 5.097820 6.444812 6.200042 4.202561 3.526144 5.657351 4.747391 5.791865 2.167458 4.375907 6.745910 2.664142 1.094529 8.100929 4.943322 8.839750 8.833026 10.124362 10.117093 6.938320 10.686792 3.806727 6.044669 4.671952 5.316833 6.789009 5.919777 2.510415 3.602728 5.204161 6.863016 6.676761 4.307106 3.682826 3.004697 2.417265 1.765841 0.000000 11.224218 2.681022 3.908096 5.207622 5.481286 2.935664 2.926227 4.479875 4.328471 4.964875 2.194473 2.889932 5.333722 3.467058 1.090604 6.778615 4.153691 7.599637 7.530407 8.935221 8.874356 5.940549 9.485121 3.345520 4.958147 4.516586 5.075031 6.022540 5.060126 2.469494 2.077295 3.559005 5.312000 5.243677 3.172629 4.344073 3.797733 3.692022 1.771927 1.761201 0.000000 10.603787 4.654323 2.130569 3.234520 2.151999 3.605975 3.330958 4.557594 4.664245 5.384476 3.725889 2.843813 5.661151 4.205416 3.279298 6.737697 1.077866 7.925328 6.814997 9.000226 8.028158 3.155488 9.025940 2.510943 4.171802 5.418220 4.707007 6.066357 6.130797 4.741423 2.625806 3.769207 5.414157 6.241187 5.313627 4.936428 3.579030 4.906304 2.345434 4.108322 3.604504 0.000000 4.876581 4.701585 6.485754 6.311186 8.158167 4.798179 5.649972 3.609708 4.925964 3.415448 6.740078 5.809638 2.739520 7.761562 7.686462 2.151822 7.615533 1.084558 3.388352 2.142365 3.872246 7.382718 3.376390 6.316284 4.264276 5.258808 5.504219 3.235256 2.950533 6.399207 6.677757 5.531493 3.628673 2.408484 4.368889 7.456303 8.287542 8.577797 8.164044 8.546897 7.342135 8.154665 0.000000 4.876102 5.332818 4.163836 3.172942 5.078335 4.451770 5.390304 3.235198 5.303340 4.245738 6.886588 4.491096 2.727222 7.814816 7.449366 2.153297 5.156617 3.387853 1.084467 3.872306 2.141028 3.898962 3.376746 5.306091 2.699583 6.282029 5.387970 4.048042 4.868486 7.219153 5.567055 4.209087 2.571544 3.746297 5.698217 7.785863 7.774358 8.843988 7.331969 8.534013 7.212899 6.104664 4.289346 0.000000 2.872757 7.068807 8.213673 7.730563 9.522660 6.912651 7.605907 5.491553 6.642712 5.184644 8.832449 7.845056 4.692754 9.654207 9.890696 3.417260 9.262452 2.158689 3.870715 1.082853 3.406433 8.595967 2.152878 8.092876 5.778432 7.005275 6.903092 4.522752 4.979595 8.580158 8.816267 7.569453 5.436056 4.712210 6.751691 9.188081 10.080894 10.540997 10.265109 10.782310 9.646832 9.932265 2.473517 4.955148 0.000000 2.872792 7.503925 6.533057 5.470970 7.058983 6.676117 7.414741 5.252349 6.928145 5.766951 8.945031 6.923000 4.685054 9.697451 9.707033 3.417819 7.370188 3.870581 2.157463 3.405915 1.082872 5.874007 2.153904 7.330200 4.740434 7.804720 6.811189 5.137402 6.310750 9.209167 8.005609 6.661755 4.793212 5.518112 7.680572 9.458496 9.662868 10.759423 9.615036 10.771932 9.548277 8.327995 4.955100 2.472706 4.298319 0.000000 8.294782 6.543995 3.137699 2.100156 2.154111 5.276617 5.700891 5.008627 6.296603 6.159673 6.934487 4.491289 5.429738 7.528644 6.997163 5.703566 3.141475 7.044550 4.919533 7.645869 5.724287 1.078956 7.055415 4.944411 4.053968 7.375117 6.062453 6.266265 7.091957 7.750438 5.159613 4.666974 4.925227 6.448204 7.209203 7.820114 6.976986 8.495325 6.327722 8.009542 7.011791 4.168879 7.776787 3.882691 8.715483 5.519092 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4039909 0.1207139 0.1044458 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= 1121 RedAO= T EigKep= 1.14D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.30D-07 NBFU= 1117 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= 1241 1241 1241 1241 1241 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40086268044 -1400.45872010630 -0.057857425861 -1400.45869126428 0.000028842021 -1400.45899311537 -0.000301851093 -1400.45901933179 -0.000026216414 -1400.45902295747 -0.000003625682 -1400.45902322029 -0.000000262825 -1400.45902324197 -0.000000021680 -1400.45902324605 -0.000000004081 -1400.45902324607 -0.000000000019 -1400.45902324598 0.000000000093 -1400.45902324605 -0.000000000070 -1400.45902325 12 1.394815471867e+03 -7.481534658225e+03 2.584627302152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 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. PT52211.300S Sat Sep 4 17:52:48 2021 GINC-CIBELES2-330 PAULAPLA 04-Sep-2021 0 Single Point ipconazole_RSRCONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4590232 RMSD=3.147e-09 Dipole=-2.2336272,0.7010761,0.7249486 Quadrupole=0.8727816,-0.8640141,-0.0087675,-8.3425212,-0.7153544,-1.1506137 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4162978902 3.2207129292 -0.9419740156 0 -2.245299682 0.0156660051 2.115760658 0 -0.9944450489 -2.7913952287 0.099213037 0 0.341393237 -2.9029544135 -0.1458240476 0 -0.841780951 -4.043342755 -1.6983358137 0 -1.7826097066 -0.5093777433 0.8520036253 0 -2.8046594411 -0.2546079309 -0.2996637833 0 -0.5119173821 0.2378464909 0.3722599712 0 -2.366983558 1.1071840344 -0.9309789254 0 -1.073895837 1.5369941241 -0.213528776 0 -4.308028366 -0.2775633388 0.0585762265 0 -1.5201405505 -1.9906250452 1.1975676701 0 0.5761674964 0.429466953 1.4391743674 0 -5.1458688626 -0.1032571455 -1.2192166517 0 -4.7754197289 -1.5431183631 0.7899206424 0 1.7970049861 1.1214351293 0.8798773136 0 -1.6760255088 -3.4747924676 -0.8356488808 0 2.0171790789 2.4862726369 1.0915828367 0 2.7170057612 0.4164304045 0.0937497552 0 3.1200069191 3.1386623484 0.5401107844 0 3.8258397585 1.0468909333 -0.4667152267 0 0.3778579867 -3.6593554983 -1.2285588942 0 4.0108640407 2.4062920579 -0.2353196692 0 -2.6363904675 -1.0399530008 -1.0429988768 0 -0.0915171328 -0.3511364643 -0.4498492093 0 -3.1465500376 1.8634096955 -0.8161912402 0 -2.1963481577 0.987807143 -2.0030788547 0 -0.3632615958 2.0358868129 -0.8746054391 0 -1.2973794955 2.2377727314 0.5996627314 0 -4.5022759407 0.5819586535 0.7127240534 0 -2.4390935471 -2.4640513056 1.5304550839 0 -0.8007717273 -2.0455674814 2.0134637166 0 0.868951411 -0.5435198404 1.8432247692 0 0.1674632974 1.0163368637 2.2649940497 0 -2.4938621561 0.9408562033 1.9996256823 0 -4.895391357 0.8104456504 -1.7629511155 0 -4.9868058516 -0.9504504452 -1.89623741 0 -6.21244415 -0.0649590753 -0.9779269118 0 -4.5337434622 -2.4431545815 0.215185529 0 -5.8617069035 -1.5181562917 0.921645003 0 -4.3286747768 -1.6380826064 1.7802830995 0 -2.7518628088 -3.5403432186 -0.8441243439 0 1.3177117064 3.0542545714 1.6952458441 0 2.5673739711 -0.6426716138 -0.0850821802 0 3.2797533194 4.19570153 0.7125071066 0 4.5322465406 0.4903244706 -1.0699028325 0 1.3101822151 -3.9476560074 -1.6887763781