Gaussian 16 GINC-BELVIS7 PAULAPLA Optimization ipconazole_RRS CONF30 water EM64L-G16RevC.01 31-Aug-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-2616136/Gau-31661.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616136/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/water/CONF30/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_RRS CONF30 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 1.7348 1.4088 0.9633 1.3372 1.4462 1.3309 1.3085 1.3129 1.3447 1.5495 1.5386 1.5509 1.5376 1.5329 1.0981 1.5289 1.5269 1.0974 1.5416 1.0896 1.0934 1.0939 1.0899 1.5268 1.527 1.0964 1.0896 1.0889 1.503 1.0923 1.0929 1.0922 1.0925 1.0916 1.0914 1.0906 1.093 1.3919 1.3932 1.0783 1.3878 1.0832 1.3865 1.0836 1.385 1.0815 1.3862 1.0815 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 110.4196 120.6104 109.459 129.9278 102.5774 102.0182 113.6088 107.2672 111.9821 100.7485 110.063 112.6742 103.6447 119.3501 104.504 113.592 108.1243 106.8813 104.1227 116.7807 105.0329 114.5003 108.1455 107.6171 106.2235 111.3383 110.4116 111.8645 110.6607 106.4072 105.4283 110.4115 111.5708 110.7866 112.4698 106.2546 113.7203 109.632 108.8446 109.4396 107.9937 106.9793 114.4386 107.5341 106.2832 111.0425 111.0289 106.0494 111.4486 110.023 109.9743 108.7053 109.297 107.2903 113.1617 111.6693 110.2895 108.1813 105.8999 107.314 110.8548 112.314 111.0857 107.2092 107.4811 107.6727 121.3474 120.5145 118.1144 110.7019 123.2111 126.0669 121.3996 119.7941 118.806 121.4231 119.7799 118.7958 119.0604 120.1914 120.748 119.0416 120.2329 120.7251 115.2419 121.4923 123.2633 119.548 119.491 120.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81.0063 -168.5678 -44.4562 -179.2588 0.1855 73.564 -162.5741 -49.349 -105.7526 18.1093 131.3343 0.0562 178.5149 179.4324 -2.1089 -0.3772 -179.8171 -0.2636 -178.6683 0.4095 179.8384 155.8261 -76.6568 42.6567 41.4519 168.969 -71.7175 -77.6952 49.822 169.1355 -162.2208 70.479 -48.6371 -43.1503 -170.4504 70.4335 74.0906 -53.2095 -172.3256 -27.4906 -149.4551 92.818 -154.8789 83.1566 -34.5702 93.5438 -28.4207 -146.1475 -24.6262 -146.6366 95.3979 -155.6518 82.3377 -35.6278 85.8999 -36.1106 -154.0761 51.2174 174.0847 -69.213 173.9625 -63.1701 53.5322 -66.8763 55.9911 172.6934 28.3677 -91.3361 150.7421 157.0689 37.3651 -80.5567 -82.973 157.3232 39.4014 -169.0769 70.2657 -47.706 68.8923 -51.7651 -169.7369 -51.3598 -172.0173 70.011 -2.1243 117.3313 -123.9186 119.5507 -120.9938 -2.2437 -121.9863 -2.5308 116.2194 -69.1534 53.2019 172.4319 167.8738 -69.7709 49.4591 51.7547 174.11 -66.6599 179.2144 59.3081 -61.3523 -55.4184 -175.3247 64.0149 61.3433 -58.563 -179.2234 -96.1319 82.0619 25.295 -156.5113 142.104 -39.7023 178.2214 -1.9829 -0.0144 179.7813 -178.3343 2.0764 -0.0833 -179.6726 0.0544 179.9115 -179.7433 0.1139 0.1381 -179.6518 179.7314 -0.0586 179.7822 0.0018 -0.0741 -179.8545 -179.8767 -0.0962 -0.0878 179.6927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2097.5756183628 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= 1.35D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.80D-07 NBFU= 655 Berny optimization. local minimum Step number 32 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00111 0.00270 0.00375 0.00411 0.00484 0.00592 0.00653 0.00988 0.01154 0.01529 0.01618 0.02158 0.02201 0.02222 0.02235 0.02255 0.02266 0.02268 0.02285 0.02296 0.02361 0.02568 0.02663 0.03376 0.03679 0.03699 0.03853 0.03937 0.04281 0.04446 0.04625 0.04894 0.04980 0.05098 0.05242 0.05344 0.05442 0.05452 0.05519 0.05644 0.05663 0.05729 0.05813 0.05911 0.06762 0.06975 0.07092 0.07349 0.07494 0.08270 0.09203 0.10140 0.10584 0.11308 0.12649 0.13261 0.14774 0.15575 0.15816 0.15953 0.15991 0.15997 0.15999 0.16001 0.16010 0.16023 0.16030 0.16068 0.16108 0.16915 0.17492 0.17727 0.19314 0.20455 0.21107 0.22008 0.22523 0.22658 0.23168 0.23316 0.24702 0.24993 0.25169 0.25405 0.26342 0.27400 0.28500 0.28797 0.29126 0.29317 0.29614 0.29885 0.30262 0.30906 0.32376 0.33597 0.33952 0.33992 0.34259 0.34307 0.34379 0.34451 0.34497 0.34517 0.34565 0.34645 0.34688 0.34827 0.34843 0.34873 0.34962 0.35377 0.35581 0.35633 0.35813 0.35818 0.36143 0.36292 0.38618 0.40786 0.43089 0.43252 0.44019 0.44432 0.46887 0.47467 0.47943 0.49184 0.49749 0.52620 0.54444 0.55287 0.59696 0.62204 -3.98869338e-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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1.85768 1.85946 1.93211 1.92203 1.95405 1.93215 1.86494 1.83010 1.91337 1.94787 1.93468 1.96982 1.86863 1.97664 1.91822 1.89402 1.90317 1.89335 1.87563 2.03914 1.85055 1.87129 1.91755 1.90137 1.87731 1.93999 1.92783 1.90574 1.89822 1.91057 1.88046 1.97328 1.93312 1.92454 1.88503 1.86316 1.88104 1.92827 1.95907 1.92902 1.87973 1.88098 1.88411 2.11342 2.10517 2.06388 1.92960 2.14193 2.21165 2.11828 2.08716 2.07775 2.11867 2.08623 2.07829 2.07249 2.10624 2.10446 2.07212 2.10669 2.10437 2.00444 2.12443 2.15427 2.08122 2.08103 2.12093 1.35951 -3.01185 -0.78160 -3.11759 0.00583 1.19254 -2.94752 -0.94582 -1.92743 0.21570 2.21740 -0.00308 3.13967 3.11927 -0.02117 -0.00691 -3.13876 -0.00106 3.13932 0.00518 3.13684 2.68632 -1.37109 0.70748 0.70935 2.93512 -1.26949 -1.43532 0.79046 2.86903 -2.85627 1.15689 -0.89083 -0.78990 -3.05992 1.17555 1.25645 -1.01358 -3.06130 -1.15575 3.01933 0.96693 2.94035 0.83225 -1.22015 0.97547 -1.13263 3.09815 -0.37692 -2.50541 1.71932 -2.66354 1.49115 -0.56731 1.54532 -0.58317 -2.64163 1.02602 -3.12387 -1.07740 -3.11748 -0.98419 1.06229 -1.02724 1.10605 -3.13066 0.56302 -1.51476 2.70114 2.86429 0.78651 -1.28077 -1.34010 2.86531 0.79803 -2.82589 1.34853 -0.71635 1.28508 -0.82369 -2.88857 -0.80873 -2.91750 1.30080 -0.10949 1.95390 -2.23331 2.00505 -2.21474 -0.11877 -2.19918 -0.13579 1.96018 -1.16538 0.95301 3.03362 2.97614 -1.18865 0.89196 0.93842 3.05681 -1.14576 -3.12747 1.05732 -1.04716 -0.95116 -3.04955 1.12916 1.09780 -1.00058 -3.10507 -1.70363 1.39671 0.42248 -2.76037 2.47286 -0.70998 3.10196 -0.03980 0.00068 -3.14109 -3.10311 0.03959 -0.00162 3.14107 -0.00116 3.14083 3.14061 -0.00058 0.00302 -3.13707 -3.13967 0.00342 -3.14145 0.00262 -0.00026 -3.13938 3.14054 -0.00353 -0.00255 3.13657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001529 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.422085e-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 1.4357 0.964 1.36 1.4595 1.3425 1.3223 1.3278 1.3615 1.5652 1.5471 1.543 1.5531 1.5424 1.0971 1.5334 1.5383 1.097 1.5512 1.0908 1.0939 1.0946 1.0912 1.5362 1.5377 1.0969 1.0891 1.0902 1.5111 1.0899 1.0929 1.0929 1.0951 1.0943 1.0941 1.0922 1.096 1.3986 1.4002 1.0784 1.395 1.0846 1.3933 1.085 1.3898 1.0828 1.3913 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 109.6223 122.9341 109.4372 127.6192 102.6789 102.478 113.3657 106.5466 110.8879 100.4523 108.7611 116.5609 103.4277 119.4103 104.1054 113.7132 108.5238 106.9234 103.841 118.6998 103.1376 115.6743 108.0107 106.4379 106.5393 110.7022 110.1234 111.959 110.7044 106.8534 104.8587 109.6277 111.6055 110.8482 112.8618 107.0641 113.252 109.9078 108.5196 109.044 108.4808 107.4647 116.8342 106.0289 107.2167 109.8655 108.9405 107.5636 111.1535 110.4548 109.1908 108.7609 109.4677 107.7436 113.0601 110.7589 110.2694 108.0034 106.7522 107.7755 110.4827 112.2462 110.5246 107.7006 107.7721 107.9516 121.0906 120.6174 118.2512 110.5592 122.7235 126.7173 121.3685 119.5856 119.0459 121.3907 119.5319 119.0774 118.7452 120.6782 120.5766 118.7243 120.7042 120.5715 114.8454 121.7214 123.4308 119.2457 119.2344 121.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 77.9483 -172.5085 -44.7266 -178.6299 0.329 68.3271 -168.8828 -54.192 -110.4334 12.3567 127.0475 -0.173 179.8849 178.7238 -1.2182 -0.3902 -179.8381 -0.0608 179.8783 0.293 179.7302 153.9152 -78.5522 40.5386 40.6385 168.171 -72.7381 -82.2407 45.2918 164.3826 -163.644 66.2955 -51.031 -45.2507 -175.3111 67.3623 71.9986 -58.0618 -175.3884 -66.2042 173.0115 55.4167 168.4898 47.7055 -69.8892 55.9076 -64.8768 177.5285 -21.5954 -143.5491 98.5101 -152.6125 85.4338 -32.507 88.54 -33.4137 -151.3545 58.797 -178.9732 -61.7192 -178.6037 -56.3738 60.8801 -58.8448 63.385 -179.361 32.2514 -86.7962 154.7581 164.1027 45.055 -73.3907 -76.7902 164.1622 45.7165 -161.9102 77.2667 -41.0423 73.6325 -47.1905 -165.4995 -46.3351 -167.1582 74.5328 -6.2694 111.954 -127.9573 114.8851 -126.8914 -6.8028 -125.9991 -7.7757 112.313 -66.7585 54.6141 173.8244 170.5316 -68.0959 51.1145 53.7797 175.1523 -65.6374 -179.1896 60.5815 -59.996 -54.4962 -174.7251 64.6974 62.9005 -57.3284 -177.9059 -97.6066 80.0283 24.2082 -158.1568 141.6885 -40.6765 177.7269 -2.2829 0.0374 -179.9724 -177.7937 2.2698 -0.0928 179.9706 -0.0656 179.9571 179.9441 -0.0331 0.1743 -179.7397 -179.8888 0.1972 -179.9909 0.1505 -0.0136 -179.8722 179.9375 -0.2038 -0.1484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0577587945 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 8.541951 0.000000 9.330701 2.748153 0.000000 10.285316 2.858009 1.337195 0.000000 9.833600 4.348565 2.174931 2.240732 0.000000 8.222937 1.408799 2.520410 3.172408 4.499296 0.000000 8.801600 2.476743 3.808998 4.339268 5.918651 1.549525 0.000000 6.708651 2.374611 3.391202 4.295936 5.028775 1.538595 2.378562 0.000000 8.191564 3.681191 4.466606 5.321938 6.528772 2.426784 1.537586 2.442998 0.000000 6.806465 3.638024 4.221498 5.280761 6.003593 2.419265 2.462767 1.528922 1.541610 0.000000 10.330552 3.296107 4.249782 4.486972 6.384469 2.660709 1.532924 3.838221 2.569177 3.823498 0.000000 8.998047 2.454721 1.446166 2.418443 3.588552 1.550890 2.540688 2.571429 3.066193 3.062784 3.069419 0.000000 6.023297 3.072004 3.337139 4.334869 4.357460 2.610722 3.820551 1.526925 3.815576 2.570091 5.181516 3.089819 0.000000 11.118783 3.132553 4.265395 4.030734 6.185947 3.140257 2.561989 4.554205 3.935451 4.965221 1.526754 3.510566 5.735888 0.000000 10.892831 4.569701 5.759859 6.004046 7.905624 3.953153 2.500869 4.844783 3.050778 4.530486 1.526967 4.513442 6.311117 2.492866 0.000000 4.520641 4.311150 4.822276 5.803024 5.606401 3.910106 4.865219 2.503809 4.588505 3.136570 6.340046 4.539806 1.503040 6.996424 7.280296 0.000000 9.050006 3.736274 1.330929 2.178352 1.312852 3.531737 4.922862 3.958790 5.348429 4.778291 5.513351 2.516636 3.369806 5.594445 7.000069 4.696593 0.000000 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4.657507 4.762823 5.640924 5.150489 5.663674 3.858356 3.039685 2.971210 2.331582 0.000000 6.143045 4.454045 4.801334 5.778987 5.993615 3.370081 3.303392 2.185047 2.216348 1.091246 4.689140 4.178736 2.986007 5.873436 5.135494 3.064699 4.976234 3.138610 3.901314 4.012941 4.639876 6.359625 4.667540 3.501987 2.410946 2.386023 2.901327 1.757814 0.000000 10.757116 3.802610 4.105927 5.003842 6.181846 2.944426 2.158039 4.156547 2.826960 3.987177 1.096945 2.704414 5.409489 2.152120 2.140135 6.644606 4.987101 7.342184 7.367581 8.567343 8.588595 6.114492 9.109590 3.041663 4.622045 3.484589 2.495195 4.187980 4.932891 0.000000 9.351697 3.384750 2.047939 3.315383 3.872714 2.170081 2.653686 2.923359 2.731050 2.827458 3.055950 1.089127 3.645643 3.965645 4.278085 4.995625 2.589680 5.532380 6.028489 6.877350 7.285458 4.119244 7.631828 3.696430 3.869304 3.807792 2.445372 2.493423 3.900185 2.496257 0.000000 10.199040 2.663537 2.064066 2.711958 4.172954 2.159024 2.823132 3.539835 3.718676 4.037773 2.770458 1.090167 4.234473 2.947071 4.269671 5.705212 3.212094 6.558701 6.476166 7.904720 7.834512 3.862999 8.445572 3.676596 4.244137 4.711109 3.662375 4.017631 5.117450 2.355344 1.758194 0.000000 6.518681 3.715797 2.652395 3.264990 3.046406 3.059502 4.283243 2.173996 4.091399 2.776594 5.540135 3.150601 1.089941 6.246522 6.695965 2.128590 2.506853 2.630838 3.384589 4.014406 4.548181 3.396048 4.776049 4.754268 3.035886 4.932513 4.489645 2.477050 3.252270 5.488133 3.346253 4.188059 0.000000 6.532799 2.704786 2.945074 2.924976 3.702783 2.786820 4.201048 2.160147 4.557288 3.507284 5.465570 3.347913 1.092936 5.784933 6.714082 2.139824 3.429158 3.343726 2.707553 4.523118 4.069259 3.358664 4.789798 4.365941 2.543340 5.323837 5.207147 3.695387 3.983758 5.664723 4.010966 4.157186 1.763111 0.000000 9.416266 0.964025 3.182152 3.086334 5.148249 1.979930 2.830093 3.245660 4.206517 4.382590 3.211290 2.525243 3.918890 2.722395 4.616910 5.177481 4.500664 6.381252 5.451635 7.569703 6.795047 4.381330 7.726885 2.970633 3.385922 4.955967 4.711184 4.832886 5.254264 3.592808 3.517717 2.323001 4.420706 3.468998 0.000000 11.051357 2.781098 4.168939 4.378718 6.289326 3.007076 2.918277 4.519631 4.359932 5.148017 2.206769 3.087967 5.538281 1.092942 3.476913 6.836803 5.438767 7.898037 7.224368 9.115523 8.531371 5.682165 9.376412 3.239947 4.714788 5.002363 4.544151 5.548694 6.092030 2.490539 3.715713 2.308155 5.876691 5.316996 2.040905 0.000000 10.757502 3.184898 5.419242 5.697972 7.585822 3.473228 2.791696 4.693771 4.246792 5.233755 2.179828 4.190012 5.945038 1.095060 2.817205 6.983136 6.663471 8.065494 7.134872 9.121947 8.301118 7.011936 9.207638 2.538811 4.510700 4.520821 4.676130 5.921584 5.964917 3.068583 4.699371 3.733381 6.514515 5.827858 2.793945 1.770169 0.000000 12.112457 4.285281 5.643026 6.041093 7.790458 4.253380 3.510860 5.657142 4.757188 5.935931 2.173048 4.381370 6.899832 1.094263 2.671187 8.105944 6.809689 9.072917 8.482206 10.234774 9.708736 7.318174 10.503105 3.731591 5.754545 5.127689 4.783045 6.391680 6.794555 2.525138 4.675517 3.628945 7.237134 6.839995 3.692557 1.755382 1.768674 0.000000 11.936471 5.422925 6.531794 7.326572 8.649757 4.836119 3.479660 5.856962 4.025862 5.533471 2.176937 5.090188 7.318474 2.701041 1.094145 8.321768 7.448856 9.019394 8.806897 10.068413 9.876137 8.513513 10.445148 3.732662 5.937049 4.001027 3.842434 6.007291 6.189869 2.495945 4.908104 4.707553 7.599470 7.606970 5.198396 3.683881 3.128424 2.404744 0.000000 10.618317 5.218716 6.101506 7.101704 8.100180 4.285058 2.795956 4.911317 2.676227 4.224535 2.197509 4.674432 6.400888 3.474003 1.092219 7.237143 6.821587 7.741717 7.821889 8.717916 8.789692 8.175437 9.184838 3.146524 5.031798 2.450937 2.458541 4.704199 4.733411 2.484951 4.262986 4.676352 6.638554 6.913489 5.295429 4.349130 3.835577 3.678687 1.765442 0.000000 10.573787 4.743409 6.477090 7.215149 8.610477 4.264799 2.767048 4.996819 3.345707 4.769316 2.178868 5.040244 6.520323 2.785702 1.096013 7.302151 7.438268 8.049906 7.589898 8.962940 8.547696 8.420240 9.173376 2.534382 4.791391 3.037110 3.637191 5.515683 5.232012 3.059880 5.004908 4.919073 7.009500 6.837764 4.763446 3.827137 2.656336 3.039796 1.769312 1.769775 0.000000 8.954090 4.855516 2.128443 3.232632 2.153612 3.884915 4.845430 3.892942 4.561930 3.837071 5.508340 2.827339 3.624832 6.315213 6.692322 4.782064 1.078372 4.929965 6.069594 6.274720 7.212421 3.154473 7.278930 5.753979 4.986157 5.584549 4.302274 2.961129 4.634346 4.932973 2.464311 3.604890 2.695507 4.017548 5.133240 5.863538 6.988419 7.043072 7.340646 6.534473 7.381393 0.000000 4.876798 5.717944 4.959433 5.654934 4.931751 4.928679 5.699966 3.559610 4.932693 3.393170 7.094853 5.251400 2.737356 8.067077 7.909178 2.151827 4.491380 1.084628 3.388440 2.142770 3.872912 5.580566 3.376784 6.013709 4.059992 5.414264 5.343437 3.069852 3.087831 7.105707 5.113497 6.338921 2.410166 3.653142 6.550553 7.916024 8.238812 9.056224 8.909050 7.581795 8.117123 4.217042 0.000000 4.877050 3.933100 5.405272 5.349070 6.174351 4.291688 5.186114 3.274233 5.461973 4.451124 6.610148 5.437635 2.728367 6.876967 7.525134 2.152995 5.908091 3.388123 1.084954 3.872749 2.141937 5.804201 3.377292 4.810644 2.716148 5.796077 6.409420 5.056706 4.372170 7.150929 6.030752 6.183751 3.727638 2.542060 4.821823 6.667036 6.526815 7.966999 8.519643 7.726141 7.281761 6.336348 4.289262 0.000000 2.872328 7.579902 7.341617 7.894297 7.220127 6.968394 7.561975 5.449256 6.722387 5.270802 9.046694 7.567906 4.691563 10.012880 9.656094 3.416885 6.927646 2.158591 3.870572 1.082761 3.406647 7.778564 2.152904 7.611169 5.534359 6.884034 7.271825 5.223973 4.544981 9.222787 7.468897 8.642677 4.705172 5.455686 8.498887 9.966131 9.998913 11.032901 10.717096 9.272984 9.663567 6.677358 2.474049 4.955499 0.000000 2.873479 6.340242 7.650058 7.676609 8.120128 6.533366 7.183628 5.268004 7.122907 6.009962 8.672804 7.698990 4.686203 9.080849 9.345935 3.417608 7.921214 3.871148 2.157487 3.406453 1.082846 7.939207 2.154283 6.701457 4.638895 7.191684 8.091228 6.594531 5.503088 9.259310 8.126507 8.529677 5.498894 4.781059 7.248066 9.004873 8.641455 10.157509 10.397355 9.394308 8.974596 8.185090 4.955741 2.473592 4.298733 0.000000 9.765303 4.979695 3.134637 2.100640 2.153235 5.206314 6.717641 5.494293 7.270312 6.508066 7.337427 4.496126 4.607225 7.289222 8.847875 5.701633 3.139477 6.438810 6.380235 7.634478 7.582935 1.078897 8.125137 7.255082 6.204172 8.293264 7.438739 6.162094 7.280581 7.062305 5.173589 4.752926 4.213984 3.927321 4.988946 6.369315 7.702979 8.055287 9.417571 9.160554 9.300692 4.168350 6.285592 6.176509 8.326802 8.242408 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398302 0.1269228 0.1036164 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= 669 669 669 669 669 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 2081.7733179940 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 -0.0572656908 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 2078.4750238291 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 -0.0571169471 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 2086.3345663100 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 -0.0576832977 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 2084.7178779362 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 -0.0574766232 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 2085.6017794283 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 -0.0574914978 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 2086.4106055091 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 -0.0575077590 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 2089.4744115782 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 -0.0574805616 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 2087.8694180464 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 -0.0576039890 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 2090.3006948981 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 -0.0577622086 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 2090.6076491450 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 -0.0578478913 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 2091.0816222908 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 -0.0578807433 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 2092.0352872083 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 -0.0579740267 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 2092.1737417922 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 -0.0579810311 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 2092.4786989373 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 -0.0579994131 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 2092.5202637400 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 -0.0579937730 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 2092.5264194755 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 -0.0579783654 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 2092.9311807232 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 -0.0579793587 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 2094.3534208045 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 -0.0580190398 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 2093.6698826272 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 -0.0580071530 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 2094.3706827118 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 -0.0580671035 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 2097.1663232197 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 -0.0582294331 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 2094.9189337600 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 -0.0580781211 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 2094.4364084099 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 -0.0580542407 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 2095.0045768595 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 -0.0580797204 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 2095.1494510469 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 -0.0580876063 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 2095.5400363258 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 -0.0581048623 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 2094.2225440256 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 -0.0580403796 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 2095.3899709067 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 -0.0580987967 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 2095.0695628704 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 -0.0580822990 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 2095.1942502313 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 -0.0580865300 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 2095.1777877238 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 -0.0580855024 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= 1.40D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.69D-07 NBFU= 655 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= 669 668 668 668 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75114307290 -1400.01713786882 -0.265994795924 -1400.36168558387 -0.344547715050 -1400.37609884094 -0.014413257063 -1400.38716595000 -0.011067109067 -1400.38749364052 -0.000327690511 -1400.38754248595 -0.000048845436 -1400.38754521673 -0.000002730783 -1400.38754543012 -0.000000213383 -1400.38754546293 -0.000000032809 -1400.38754546470 -0.000000001775 -1400.38754546521 -0.000000000505 -1400.38754546525 -0.000000000048 -1400.38754546530 -0.000000000050 -1400.38754547 14 1.395733495514e+03 -7.473686104385e+03 2.580039918805e+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. 1.20496540e+00 -1.50265903e+00 -1.53167074e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.011339216 0.010644237 0.000141713 0.003263579 -0.004273601 0.012948535 -0.000907820 0.010815516 -0.006769084 -0.012951565 -0.002941744 0.012603397 0.010884481 -0.010619956 -0.002270334 -0.001177268 0.006000666 -0.009534375 -0.002893241 0.001377687 0.002658403 0.002780125 0.001347398 0.001458445 -0.002305473 0.004423229 -0.003078432 0.001887229 0.004221513 -0.004285397 -0.001441647 -0.001099193 -0.001032701 -0.005466562 0.001912151 -0.006825442 0.001719740 -0.004041662 -0.001692657 -0.001401052 -0.004491990 0.002549332 -0.003706757 0.003781353 -0.000646263 -0.000616449 -0.002289223 0.000206540 0.007712191 0.009036991 -0.012812751 -0.001865070 -0.001108002 -0.004640364 -0.000939889 -0.001836201 0.004500175 0.000776290 0.001625098 -0.004825437 0.001559107 0.000700878 0.004798788 -0.000067961 -0.015796734 0.009059664 -0.005787906 -0.005211128 -0.000045058 0.000554876 -0.001112228 0.000435193 -0.000301459 -0.001281883 0.000479823 -0.000464113 0.000705298 0.000615840 -0.000577058 -0.001074969 -0.000349151 0.000233395 -0.000740632 -0.000088735 0.000874309 0.000639007 0.000454285 0.000654837 -0.000196789 -0.000709180 0.001251299 0.000412192 0.001111795 0.000460824 -0.000226858 0.001832176 -0.000911078 0.000345731 -0.000056351 -0.000739761 -0.000517627 0.000986076 -0.001068386 -0.001895137 0.000222359 0.001692509 0.000391934 -0.000325881 0.000968221 0.001108391 0.001123763 -0.002298441 0.000179052 -0.000033414 -0.001829777 -0.001099958 0.000093123 0.000638764 0.001008035 -0.001185023 0.000918876 0.000512895 0.001889696 -0.000645253 0.000625815 0.000612876 -0.000787616 -0.000493052 -0.000674568 -0.000795352 -0.000641108 0.000680106 0.000821503 0.000821578 -0.000599035 0.000936892 0.000749345 0.000655934 0.000018691 -0.000396314 0.000361597 0.015796734 0.004151957 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39241377457 -1400.39242188101 -0.000008106439 -1400.39242186586 0.000000015146 -1400.39242198878 -0.000000122923 -1400.39242199087 -0.000000002089 -1400.39242199235 -0.000000001477 -1400.39242199244 -0.000000000086 -1400.39242199250 -0.000000000062 -1400.39242199226 0.000000000241 -1400.39242199 9 1.395082428804e+03 -7.468610394897e+03 2.578008310832e+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) PT364164.900S Tue Aug 31 14:13:11 2021 2.47431854e+00 -1.43977541e+00 -1.31153468e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.392422 3.163E-9 6.259E-6 2.9634939,-11.4194131,8.4559192,-1.1131654,4.0605108,-3.1962154 C01 [X(C18H24Cl1N3O1)] -3.0198523 0.416628 -0.7888232 0.000004271 -0.000006493 -0.000009682 0.000013108 0.000000202 0.000010898 0.000003343 -0.000001482 0.000010378 -0.000007300 -0.000013257 0.000009265 -0.000009071 0.000003271 -0.000017816 0.000001067 -0.000011304 -0.000012568 0.000006283 0.000016466 0.000007353 -0.000009267 0.000002627 0.000008297 -0.000001549 -0.000004229 0.000004240 -0.000003896 -0.000002876 -0.000000972 -0.000004143 -0.000003756 0.000004625 -0.000008095 0.000013524 -0.000004847 0.000003156 0.000005730 -0.000002565 0.000005773 0.000001051 0.000002908 0.000004681 0.000004053 0.000011005 -0.000001740 -0.000006579 -0.000004035 -0.000013075 -0.000003970 -0.000027567 0.000000619 -0.000000331 -0.000008207 0.000001078 -0.000003597 -0.000005039 -0.000001301 -0.000006499 -0.000009990 0.000006637 -0.000004213 -0.000003951 0.000001751 0.000002091 0.000007723 -0.000000639 -0.000005747 -0.000004886 0.000006867 -0.000000636 0.000005534 0.000002644 0.000000455 0.000000091 -0.000000436 0.000003869 0.000005099 -0.000000428 0.000002947 0.000002680 -0.000003617 0.000001363 0.000000408 0.000000463 0.000000985 0.000002459 -0.000000484 0.000002147 0.000004839 -0.000007421 0.000000561 -0.000000524 -0.000004296 -0.000000884 0.000002057 0.000001472 0.000001768 -0.000003114 0.000001863 -0.000005579 -0.000003821 0.000001469 0.000002083 0.000002765 0.000001668 0.000002185 0.000003775 0.000005942 0.000002125 0.000008205 0.000001962 0.000004207 0.000006429 0.000001668 0.000003133 0.000011015 0.000000156 0.000004675 0.000009027 0.000004477 0.000004157 0.000010407 -0.000004210 0.000005949 -0.000001553 -0.000004141 -0.000000482 -0.000005066 0.000004656 -0.000004289 -0.000004247 -0.000001201 0.000000268 -0.000007152 0.000005323 -0.000004640 -0.000006972 -0.000006091 -0.000001048 -0.000006906 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-BELVIS7 PAULAPLA Optimization ipconazole_RRS CONF30 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_RRS CONF30 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_RRS/water/CONF30/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 1.4357 0.964 1.36 1.4595 1.3425 1.3223 1.3278 1.3615 1.5652 1.5471 1.543 1.5531 1.5424 1.0971 1.5334 1.5383 1.097 1.5512 1.0908 1.0939 1.0946 1.0912 1.5362 1.5377 1.0969 1.0891 1.0902 1.5111 1.0899 1.0929 1.0929 1.0951 1.0943 1.0941 1.0922 1.096 1.3986 1.4002 1.0784 1.395 1.0846 1.3933 1.085 1.3898 1.0828 1.3913 1.0828 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 109.6223 122.9341 109.4372 127.6192 102.6789 102.478 113.3657 106.5466 110.8879 100.4523 108.7611 116.5609 103.4277 119.4103 104.1054 113.7132 108.5238 106.9234 103.841 118.6998 103.1376 115.6743 108.0107 106.4379 106.5393 110.7022 110.1234 111.959 110.7044 106.8534 104.8587 109.6277 111.6055 110.8482 112.8618 107.0641 113.252 109.9078 108.5196 109.044 108.4808 107.4647 116.8342 106.0289 107.2167 109.8655 108.9405 107.5636 111.1535 110.4548 109.1908 108.7609 109.4677 107.7436 113.0601 110.7589 110.2694 108.0034 106.7522 107.7755 110.4827 112.2462 110.5246 107.7006 107.7721 107.9516 121.0906 120.6174 118.2512 110.5592 122.7235 126.7173 121.3685 119.5856 119.0459 121.3907 119.5319 119.0774 118.7452 120.6782 120.5766 118.7243 120.7042 120.5715 114.8454 121.7214 123.4308 119.2457 119.2344 121.5198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 77.9483 -172.5085 -44.7266 -178.6299 0.329 68.3271 -168.8828 -54.192 -110.4334 12.3567 127.0475 -0.173 179.8849 178.7238 -1.2182 -0.3902 -179.8381 -0.0608 179.8783 0.293 179.7302 153.9152 -78.5522 40.5386 40.6385 168.171 -72.7381 -82.2407 45.2918 164.3826 -163.644 66.2955 -51.031 -45.2507 -175.3111 67.3623 71.9986 -58.0618 -175.3884 -66.2042 173.0115 55.4167 168.4898 47.7055 -69.8892 55.9076 -64.8768 177.5285 -21.5954 -143.5491 98.5101 -152.6125 85.4338 -32.507 88.54 -33.4137 -151.3545 58.797 -178.9732 -61.7192 -178.6037 -56.3738 60.8801 -58.8448 63.385 -179.361 32.2514 -86.7962 154.7581 164.1027 45.055 -73.3907 -76.7902 164.1622 45.7165 -161.9102 77.2667 -41.0423 73.6325 -47.1905 -165.4995 -46.3351 -167.1582 74.5328 -6.2694 111.954 -127.9573 114.8851 -126.8914 -6.8028 -125.9991 -7.7757 112.313 -66.7585 54.6141 173.8244 170.5316 -68.0959 51.1145 53.7797 175.1523 -65.6374 -179.1896 60.5815 -59.996 -54.4962 -174.7251 64.6974 62.9005 -57.3284 -177.9059 -97.6066 80.0283 24.2082 -158.1568 141.6885 -40.6765 177.7269 -2.2829 0.0374 -179.9724 -177.7937 2.2698 -0.0928 179.9706 -0.0656 179.9571 179.9441 -0.0331 0.1743 -179.7397 -179.8888 0.1972 -179.9909 0.1505 -0.0136 -179.8722 179.9375 -0.2038 -0.1484 179.7102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00116 0.00165 0.00228 0.00259 0.00348 0.00437 0.00657 0.00743 0.01014 0.01181 0.01535 0.01714 0.01731 0.01774 0.02018 0.02100 0.02232 0.02444 0.02537 0.02619 0.02835 0.02872 0.03374 0.03703 0.03719 0.03884 0.03994 0.04036 0.04109 0.04199 0.04242 0.04274 0.04368 0.04437 0.04520 0.04561 0.04577 0.04702 0.04758 0.04855 0.05301 0.05501 0.05808 0.05813 0.06185 0.06460 0.06742 0.07029 0.07284 0.07536 0.07979 0.09097 0.09544 0.10135 0.11150 0.11192 0.11397 0.11536 0.11765 0.11828 0.12015 0.12114 0.12525 0.12933 0.13378 0.13884 0.14521 0.14958 0.14973 0.15528 0.16191 0.16908 0.17659 0.17898 0.18320 0.18696 0.19088 0.19494 0.20077 0.20180 0.20204 0.21406 0.21990 0.22515 0.23055 0.24096 0.24721 0.25405 0.25603 0.26152 0.27318 0.28203 0.28736 0.28906 0.29245 0.30766 0.31387 0.31584 0.32215 0.32388 0.32525 0.32685 0.32781 0.32850 0.32924 0.33077 0.33385 0.33436 0.33672 0.33876 0.33934 0.34009 0.34214 0.34412 0.34938 0.35416 0.35669 0.35677 0.35985 0.36121 0.36533 0.37166 0.37467 0.39763 0.40770 0.41623 0.41672 0.45554 0.46063 0.46184 0.48627 0.50094 0.52359 0.54797 Angle between quadratic step and forces= 81.81 degrees. 1 2 0.00068967 0.00000057 0.00000050 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 3.34752 2.71306 1.82174 2.57011 2.75799 2.53688 2.49878 2.50917 2.57295 2.95777 2.92357 2.91589 2.93492 2.91473 2.07320 2.89771 2.90699 2.07309 2.93128 2.06126 2.06711 2.06844 2.06216 2.90304 2.90579 2.07293 2.05815 2.06012 2.85561 2.05969 2.06535 2.06536 2.06936 2.06786 2.06763 2.06399 2.07116 2.64294 2.64604 2.03783 2.63607 2.04965 2.63304 2.05027 2.62639 2.04612 2.62925 2.04628 2.03882 1.91327 2.14561 1.91004 2.22738 1.79208 1.78858 1.97861 1.85959 1.93536 1.75322 1.89824 2.03437 1.80515 2.08410 1.81698 1.98467 1.89410 1.86616 1.81237 2.07170 1.80009 2.01890 1.88514 1.85769 1.85946 1.93212 1.92202 1.95405 1.93216 1.86494 1.83013 1.91336 1.94788 1.93467 1.96981 1.86862 1.97662 1.91825 1.89402 1.90318 1.89335 1.87561 2.03914 1.85055 1.87128 1.91751 1.90137 1.87734 1.94000 1.92780 1.90574 1.89824 1.91057 1.88048 1.97327 1.93311 1.92456 1.88502 1.86318 1.88104 1.92829 1.95907 1.92902 1.87973 1.88098 1.88411 2.11343 2.10517 2.06387 1.92962 2.14193 2.21163 2.11828 2.08716 2.07774 2.11867 2.08622 2.07829 2.07250 2.10623 2.10446 2.07213 2.10669 2.10437 2.00443 2.12444 2.15427 2.08123 2.08103 2.12092 1.36045 -3.01084 -0.78063 -3.11768 0.00574 1.19253 -2.94756 -0.94583 -1.92743 0.21566 2.21740 -0.00302 3.13958 3.11932 -0.02126 -0.00681 -3.13877 -0.00106 3.13947 0.00511 3.13688 2.68633 -1.37100 0.70753 0.70928 2.93514 -1.26952 -1.43537 0.79049 2.86902 -2.85613 1.15708 -0.89066 -0.78977 -3.05976 1.17569 1.25661 -1.01337 -3.06111 -1.15548 3.01962 0.96720 2.94070 0.83262 -1.21980 0.97577 -1.13231 3.09846 -0.37691 -2.50540 1.71933 -2.66359 1.49110 -0.56735 1.54531 -0.58318 -2.64163 1.02620 -3.12367 -1.07720 -3.11722 -0.98391 1.06256 -1.02704 1.10628 -3.13044 0.56289 -1.51488 2.70104 2.86413 0.78636 -1.28091 -1.34024 2.86517 0.79790 -2.82587 1.34856 -0.71632 1.28513 -0.82363 -2.88851 -0.80870 -2.91746 1.30084 -0.10942 1.95397 -2.23328 2.00512 -2.21467 -0.11873 -2.19910 -0.13571 1.96023 -1.16516 0.95320 3.03381 2.97634 -1.18850 0.89212 0.93863 3.05698 -1.14559 -3.12745 1.05735 -1.04713 -0.95114 -3.04953 1.12918 1.09782 -1.00057 -3.10504 -1.70356 1.39676 0.42251 -2.76036 2.47293 -0.70994 3.10192 -0.03984 0.00065 -3.14111 -3.10308 0.03961 -0.00162 3.14108 -0.00115 3.14084 3.14062 -0.00058 0.00304 -3.13705 -3.13965 0.00344 -3.14143 0.00263 -0.00024 -3.13936 3.14050 -0.00356 -0.00259 3.13654 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00002 -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 -0.00001 -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 0.00001 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Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.461515 0.000000 9.083493 3.074061 0.000000 9.366255 3.124063 1.360046 0.000000 9.176190 4.966392 2.194810 2.261681 0.000000 8.247108 1.435690 2.558143 3.228214 4.576434 0.000000 8.780817 2.508668 3.872101 4.682330 5.940478 1.565184 0.000000 6.748328 2.391614 3.156523 3.859374 4.659604 1.547086 2.392043 0.000000 8.229297 3.717731 4.296009 5.371009 6.078403 2.447628 1.553093 2.444860 0.000000 6.941433 3.665846 3.825546 4.867620 5.227739 2.424841 2.487936 1.533405 1.551166 0.000000 10.318948 3.347093 4.469581 5.237919 6.629866 2.683247 1.542409 3.859879 2.591885 3.843498 0.000000 9.211980 2.453938 1.459466 2.477517 3.611599 1.543021 2.526703 2.628544 3.112446 3.103502 3.020587 0.000000 6.073342 3.079445 3.059132 3.482729 3.859268 2.654360 3.864381 1.538311 3.862160 2.600326 5.246419 3.257369 0.000000 11.051563 3.225313 4.837150 5.238745 7.018661 3.220071 2.570961 4.612284 3.964737 5.014471 1.536225 3.555181 5.848834 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5.866854 6.570592 4.497310 6.381337 5.149166 8.093847 6.935497 3.818586 8.624530 8.812043 2.436080 7.015480 2.788310 1.393346 2.426790 0.000000 9.387763 4.321539 2.094668 1.322296 1.361547 4.323598 5.801558 4.636320 6.271630 5.540626 6.434431 3.506579 3.877484 6.534953 7.922725 5.111752 2.097159 5.818268 5.940410 7.099896 7.199735 0.000000 1.771433 6.774952 7.317158 7.617032 7.502969 6.531674 7.172631 5.036932 6.693497 5.343103 8.714868 7.457498 4.301996 9.433058 9.362475 2.791466 7.254019 2.396299 2.395957 1.389827 1.391338 7.688758 0.000000 8.477273 2.550887 4.651782 5.274716 6.681198 2.119049 1.097090 2.636626 2.167566 2.950435 2.137237 3.418261 4.106299 2.766423 2.742664 4.892842 5.639299 5.814108 5.149585 6.790237 6.224352 6.420682 6.950620 0.000000 6.376925 2.459559 4.099793 4.606807 5.616160 2.090089 2.563713 1.097033 2.788554 2.143609 4.073045 3.488223 2.127199 4.685101 4.908308 2.603290 4.802466 3.652109 2.870996 4.619267 4.023274 5.445535 4.750013 2.324824 0.000000 8.195109 4.442237 5.368064 6.400596 7.125288 3.340309 2.190805 3.164677 1.090772 2.204835 3.058487 4.173456 4.593398 4.412713 2.954499 5.100094 5.907599 5.474151 5.689435 6.336432 6.525212 7.313059 6.799737 2.362777 3.188078 0.000000 9.033670 4.376257 4.340513 5.550973 6.056442 3.015422 2.185777 3.234283 1.093869 2.191447 2.665312 3.154548 4.501489 4.161756 3.001350 5.376654 4.750096 5.689645 6.276715 6.786956 7.290682 6.391041 7.496692 3.033403 3.781242 1.754476 0.000000 7.270691 4.203150 3.483372 4.666935 4.598997 2.881767 3.174844 2.162639 2.193792 1.094573 4.322676 3.013641 2.749175 5.531355 5.083626 3.473250 3.455300 3.555786 4.657507 4.762823 5.640924 5.150489 5.663674 3.858356 3.039685 2.971210 2.331582 0.000000 6.143045 4.454045 4.801334 5.778987 5.993615 3.370081 3.303392 2.185047 2.216348 1.091246 4.689140 4.178736 2.986007 5.873436 5.135494 3.064699 4.976234 3.138610 3.901314 4.012941 4.639876 6.359625 4.667540 3.501987 2.410946 2.386023 2.901327 1.757814 0.000000 10.757116 3.802610 4.105927 5.003842 6.181846 2.944426 2.158039 4.156547 2.826960 3.987177 1.096945 2.704414 5.409489 2.152120 2.140135 6.644606 4.987101 7.342184 7.367581 8.567343 8.588595 6.114492 9.109590 3.041663 4.622045 3.484589 2.495195 4.187980 4.932891 0.000000 9.351697 3.384750 2.047939 3.315383 3.872714 2.170081 2.653686 2.923359 2.731050 2.827458 3.055950 1.089127 3.645643 3.965645 4.278085 4.995625 2.589680 5.532380 6.028489 6.877350 7.285458 4.119244 7.631828 3.696430 3.869304 3.807792 2.445372 2.493423 3.900185 2.496257 0.000000 10.199040 2.663537 2.064066 2.711958 4.172954 2.159024 2.823132 3.539835 3.718676 4.037773 2.770458 1.090167 4.234473 2.947071 4.269671 5.705212 3.212094 6.558701 6.476166 7.904720 7.834512 3.862999 8.445572 3.676596 4.244137 4.711109 3.662375 4.017631 5.117450 2.355344 1.758194 0.000000 6.518681 3.715797 2.652395 3.264990 3.046406 3.059502 4.283243 2.173996 4.091399 2.776594 5.540135 3.150601 1.089941 6.246522 6.695965 2.128590 2.506853 2.630838 3.384589 4.014406 4.548181 3.396048 4.776049 4.754268 3.035886 4.932513 4.489645 2.477050 3.252270 5.488133 3.346253 4.188059 0.000000 6.532799 2.704786 2.945074 2.924976 3.702783 2.786820 4.201048 2.160147 4.557288 3.507284 5.465570 3.347913 1.092936 5.784933 6.714082 2.139824 3.429158 3.343726 2.707553 4.523118 4.069259 3.358664 4.789798 4.365941 2.543340 5.323837 5.207147 3.695387 3.983758 5.664723 4.010966 4.157186 1.763111 0.000000 9.416266 0.964025 3.182152 3.086334 5.148249 1.979930 2.830093 3.245660 4.206517 4.382590 3.211290 2.525243 3.918890 2.722395 4.616910 5.177481 4.500664 6.381252 5.451635 7.569703 6.795047 4.381330 7.726885 2.970633 3.385922 4.955967 4.711184 4.832886 5.254264 3.592808 3.517717 2.323001 4.420706 3.468998 0.000000 11.051357 2.781098 4.168939 4.378718 6.289326 3.007076 2.918277 4.519631 4.359932 5.148017 2.206769 3.087967 5.538281 1.092942 3.476913 6.836803 5.438767 7.898037 7.224368 9.115523 8.531371 5.682165 9.376412 3.239947 4.714788 5.002363 4.544151 5.548694 6.092030 2.490539 3.715713 2.308155 5.876691 5.316996 2.040905 0.000000 10.757502 3.184898 5.419242 5.697972 7.585822 3.473228 2.791696 4.693771 4.246792 5.233755 2.179828 4.190012 5.945038 1.095060 2.817205 6.983136 6.663471 8.065494 7.134872 9.121947 8.301118 7.011936 9.207638 2.538811 4.510700 4.520821 4.676130 5.921584 5.964917 3.068583 4.699371 3.733381 6.514515 5.827858 2.793945 1.770169 0.000000 12.112457 4.285281 5.643026 6.041093 7.790458 4.253380 3.510860 5.657142 4.757188 5.935931 2.173048 4.381370 6.899832 1.094263 2.671187 8.105944 6.809689 9.072917 8.482206 10.234774 9.708736 7.318174 10.503105 3.731591 5.754545 5.127689 4.783045 6.391680 6.794555 2.525138 4.675517 3.628945 7.237134 6.839995 3.692557 1.755382 1.768674 0.000000 11.936471 5.422925 6.531794 7.326572 8.649757 4.836119 3.479660 5.856962 4.025862 5.533471 2.176937 5.090188 7.318474 2.701041 1.094145 8.321768 7.448856 9.019394 8.806897 10.068413 9.876137 8.513513 10.445148 3.732662 5.937049 4.001027 3.842434 6.007291 6.189869 2.495945 4.908104 4.707553 7.599470 7.606970 5.198396 3.683881 3.128424 2.404744 0.000000 10.618317 5.218716 6.101506 7.101704 8.100180 4.285058 2.795956 4.911317 2.676227 4.224535 2.197509 4.674432 6.400888 3.474003 1.092219 7.237143 6.821587 7.741717 7.821889 8.717916 8.789692 8.175437 9.184838 3.146524 5.031798 2.450937 2.458541 4.704199 4.733411 2.484951 4.262986 4.676352 6.638554 6.913489 5.295429 4.349130 3.835577 3.678687 1.765442 0.000000 10.573787 4.743409 6.477090 7.215149 8.610477 4.264799 2.767048 4.996819 3.345707 4.769316 2.178868 5.040244 6.520323 2.785702 1.096013 7.302151 7.438268 8.049906 7.589898 8.962940 8.547696 8.420240 9.173376 2.534382 4.791391 3.037110 3.637191 5.515683 5.232012 3.059880 5.004908 4.919073 7.009500 6.837764 4.763446 3.827137 2.656336 3.039796 1.769312 1.769775 0.000000 8.954090 4.855516 2.128443 3.232632 2.153612 3.884915 4.845430 3.892942 4.561930 3.837071 5.508340 2.827339 3.624832 6.315213 6.692322 4.782064 1.078372 4.929965 6.069594 6.274720 7.212421 3.154473 7.278930 5.753979 4.986157 5.584549 4.302274 2.961129 4.634346 4.932973 2.464311 3.604890 2.695507 4.017548 5.133240 5.863538 6.988419 7.043072 7.340646 6.534473 7.381393 0.000000 4.876798 5.717944 4.959433 5.654934 4.931751 4.928679 5.699966 3.559610 4.932693 3.393170 7.094853 5.251400 2.737356 8.067077 7.909178 2.151827 4.491380 1.084628 3.388440 2.142770 3.872912 5.580566 3.376784 6.013709 4.059992 5.414264 5.343437 3.069852 3.087831 7.105707 5.113497 6.338921 2.410166 3.653142 6.550553 7.916024 8.238812 9.056224 8.909050 7.581795 8.117123 4.217042 0.000000 4.877050 3.933100 5.405272 5.349070 6.174351 4.291688 5.186114 3.274233 5.461973 4.451124 6.610148 5.437635 2.728367 6.876967 7.525134 2.152995 5.908091 3.388123 1.084954 3.872749 2.141937 5.804201 3.377292 4.810644 2.716148 5.796077 6.409420 5.056706 4.372170 7.150929 6.030752 6.183751 3.727638 2.542060 4.821823 6.667036 6.526815 7.966999 8.519643 7.726141 7.281761 6.336348 4.289262 0.000000 2.872328 7.579902 7.341617 7.894297 7.220127 6.968394 7.561975 5.449256 6.722387 5.270802 9.046694 7.567906 4.691563 10.012880 9.656094 3.416885 6.927646 2.158591 3.870572 1.082761 3.406647 7.778564 2.152904 7.611169 5.534359 6.884034 7.271825 5.223973 4.544981 9.222787 7.468897 8.642677 4.705172 5.455686 8.498887 9.966131 9.998913 11.032901 10.717096 9.272984 9.663567 6.677358 2.474049 4.955499 0.000000 2.873479 6.340242 7.650058 7.676609 8.120128 6.533366 7.183628 5.268004 7.122907 6.009962 8.672804 7.698990 4.686203 9.080849 9.345935 3.417608 7.921214 3.871148 2.157487 3.406453 1.082846 7.939207 2.154283 6.701457 4.638895 7.191684 8.091228 6.594531 5.503088 9.259310 8.126507 8.529677 5.498894 4.781059 7.248066 9.004873 8.641455 10.157509 10.397355 9.394308 8.974596 8.185090 4.955741 2.473592 4.298733 0.000000 9.765303 4.979695 3.134637 2.100640 2.153235 5.206314 6.717641 5.494293 7.270312 6.508066 7.337427 4.496126 4.607225 7.289222 8.847875 5.701633 3.139477 6.438810 6.380235 7.634478 7.582935 1.078897 8.125137 7.255082 6.204172 8.293264 7.438739 6.162094 7.280581 7.062305 5.173589 4.752926 4.213984 3.927321 4.988946 6.369315 7.702979 8.055287 9.417571 9.160554 9.300692 4.168350 6.285592 6.176509 8.326802 8.242408 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398302 0.1269228 0.1036164 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= 1.40D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.69D-07 NBFU= 655 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= 669 668 668 668 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39242199240 -1400.39242199 1 1.395082428139e+03 -7.468610394341e+03 2.578008310942e+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= 5.04D-14 1.00D-09 XBig12= 2.29D+02 7.16D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 3.21D+01 1.20D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 2.74D-01 3.88D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.17D-03 2.52D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 2.97D-06 2.47D-04. 117 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 6.23D-09 1.10D-05. 38 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 8.88D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 8.58D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 863 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.903 5.777 319.157 12.137 -9.155 346.121 374.171 9.905 321.650 13.688 -14.638 368.004 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148501.800S Tue Aug 31 15:56:36 2021 2.47431788e+00 -1.43977553e+00 -1.31153466e+00 3.73903127e+02 5.77692364e+00 3.19156949e+02 1.21371732e+01 -9.15470186e+00 3.46121093e+02 -8.9249 -0.0019 -0.0015 -0.0011 4.8445 5.3888 19.1455 28.9970 31.4415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5278 28.6681 31.2184 34.5317 73.0102 82.5416 92.9117 102.5542 120.3480 148.6758 150.7328 166.8881 203.4702 215.9490 237.3645 249.0087 265.5725 270.7929 298.0895 306.7152 335.8808 356.0482 368.4459 384.0528 401.8282 408.5833 418.7362 440.7273 467.7700 498.6189 545.6635 575.1804 587.1949 627.0153 644.0303 655.7323 666.2348 689.0405 722.2060 759.1282 768.3785 817.2728 831.7158 835.5379 859.2755 864.2433 881.5723 888.5759 903.5364 905.7647 906.9218 939.7252 948.4878 965.1123 970.4702 979.6369 986.3395 989.7374 1019.1075 1025.3084 1029.8408 1048.9349 1064.3011 1081.0861 1090.1820 1099.6707 1118.2712 1126.3376 1130.8242 1147.8007 1156.3099 1188.1578 1198.9376 1201.8648 1217.7787 1226.8424 1237.2063 1241.0774 1254.7601 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0.0510756 0.0881159 354.748318|27.6105448|334.3948129|-11.0330983|-4.029344|350.0380388 0.000004268 -0.000006494 -0.000009681 0.000013115 0.000000206 0.000010898 0.000003339 -0.000001490 0.000010387 -0.000007291 -0.000013278 0.000009285 -0.000009070 0.000003274 -0.000017828 0.000001081 -0.000011295 -0.000012542 0.000006268 0.000016477 0.000007347 -0.000009270 0.000002636 0.000008281 -0.000001538 -0.000004233 0.000004236 -0.000003905 -0.000002872 -0.000000974 -0.000004149 -0.000003760 0.000004629 -0.000008102 0.000013524 -0.000004850 0.000003158 0.000005723 -0.000002566 0.000005775 0.000001053 0.000002906 0.000004683 0.000004054 0.000011005 -0.000001730 -0.000006577 -0.000004044 -0.000013057 -0.000003970 -0.000027589 0.000000625 -0.000000323 -0.000008221 0.000001085 -0.000003590 -0.000005021 -0.000001289 -0.000006487 -0.000009974 0.000006657 -0.000004196 -0.000003964 0.000001736 0.000002106 0.000007730 -0.000000675 -0.000005782 -0.000004891 0.000006869 -0.000000636 0.000005536 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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 31-Aug-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_RRS/water/CONF30/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_RRS CONF30 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 2095.1777877238 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 -0.0580855024 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.461515 0.000000 9.083493 3.074061 0.000000 9.366255 3.124063 1.360046 0.000000 9.176190 4.966392 2.194810 2.261681 0.000000 8.247108 1.435690 2.558143 3.228214 4.576434 0.000000 8.780817 2.508668 3.872101 4.682330 5.940478 1.565184 0.000000 6.748328 2.391614 3.156523 3.859374 4.659604 1.547086 2.392043 0.000000 8.229297 3.717731 4.296009 5.371009 6.078403 2.447628 1.553093 2.444860 0.000000 6.941433 3.665846 3.825546 4.867620 5.227739 2.424841 2.487936 1.533405 1.551166 0.000000 10.318948 3.347093 4.469581 5.237919 6.629866 2.683247 1.542409 3.859879 2.591885 3.843498 0.000000 9.211980 2.453938 1.459466 2.477517 3.611599 1.543021 2.526703 2.628544 3.112446 3.103502 3.020587 0.000000 6.073342 3.079445 3.059132 3.482729 3.859268 2.654360 3.864381 1.538311 3.862160 2.600326 5.246419 3.257369 0.000000 11.051563 3.225313 4.837150 5.238745 7.018661 3.220071 2.570961 4.612284 3.964737 5.014471 1.536225 3.555181 5.848834 0.000000 10.844293 4.675037 5.911743 6.752102 8.026621 3.990771 2.521637 4.868721 3.012409 4.520049 1.537675 4.452331 6.364670 2.503195 0.000000 4.562900 4.259706 4.541726 4.892853 5.004940 3.931025 4.874494 2.515476 4.629449 3.217109 6.370334 4.718753 1.511121 7.034292 7.295162 0.000000 8.974192 4.285024 1.342461 2.206147 1.327795 3.591943 4.806740 3.759459 4.846367 4.120594 5.475098 2.514790 3.327129 6.041335 6.811090 4.622403 0.000000 4.028373 5.482296 5.267796 5.796335 5.401292 4.903668 5.691900 3.423905 5.084693 3.558042 7.175415 5.498787 2.534216 8.035414 7.980290 1.398585 5.023178 0.000000 4.027682 4.518518 5.508904 5.632340 6.075576 4.556874 5.410507 3.261377 5.379828 4.160875 6.912133 5.600187 2.529703 7.390541 7.770227 1.400226 5.787343 2.402203 0.000000 2.734087 6.637653 6.653287 7.121648 6.695379 6.143692 6.807056 4.618415 6.132313 4.670833 8.322705 6.854166 3.822648 9.189419 9.000035 2.435781 6.394542 1.394950 2.787815 0.000000 2.735177 5.857398 6.846366 6.985921 7.254250 5.866854 6.570592 4.497310 6.381337 5.149166 8.093847 6.935497 3.818586 8.624530 8.812043 2.436080 7.015480 2.788310 1.393346 2.426790 0.000000 9.387763 4.321539 2.094668 1.322296 1.361547 4.323598 5.801558 4.636320 6.271630 5.540626 6.434431 3.506579 3.877484 6.534953 7.922725 5.111752 2.097159 5.818268 5.940410 7.099896 7.199735 0.000000 1.771433 6.774952 7.317158 7.617032 7.502969 6.531674 7.172631 5.036932 6.693497 5.343103 8.714868 7.457498 4.301996 9.433058 9.362475 2.791466 7.254019 2.396299 2.395957 1.389827 1.391338 7.688758 0.000000 8.477273 2.550887 4.651782 5.274716 6.681198 2.119049 1.097090 2.636626 2.167566 2.950435 2.137237 3.418261 4.106299 2.766423 2.742664 4.892842 5.639299 5.814108 5.149585 6.790237 6.224352 6.420682 6.950620 0.000000 6.376925 2.459559 4.099793 4.606807 5.616160 2.090089 2.563713 1.097033 2.788554 2.143609 4.073045 3.488223 2.127199 4.685101 4.908308 2.603290 4.802466 3.652109 2.870996 4.619267 4.023274 5.445535 4.750013 2.324824 0.000000 8.195109 4.442237 5.368064 6.400596 7.125288 3.340309 2.190805 3.164677 1.090772 2.204835 3.058487 4.173456 4.593398 4.412713 2.954499 5.100094 5.907599 5.474151 5.689435 6.336432 6.525212 7.313059 6.799737 2.362777 3.188078 0.000000 9.033670 4.376257 4.340513 5.550973 6.056442 3.015422 2.185777 3.234283 1.093869 2.191447 2.665312 3.154548 4.501489 4.161756 3.001350 5.376654 4.750096 5.689645 6.276715 6.786956 7.290682 6.391041 7.496692 3.033403 3.781242 1.754476 0.000000 7.270691 4.203150 3.483372 4.666935 4.598997 2.881767 3.174844 2.162639 2.193792 1.094573 4.322676 3.013641 2.749175 5.531355 5.083626 3.473250 3.455300 3.555786 4.657507 4.762823 5.640924 5.150489 5.663674 3.858356 3.039685 2.971210 2.331582 0.000000 6.143045 4.454045 4.801334 5.778987 5.993615 3.370081 3.303392 2.185047 2.216348 1.091246 4.689140 4.178736 2.986007 5.873436 5.135494 3.064699 4.976234 3.138610 3.901314 4.012941 4.639876 6.359625 4.667540 3.501987 2.410946 2.386023 2.901327 1.757814 0.000000 10.757116 3.802610 4.105927 5.003842 6.181846 2.944426 2.158039 4.156547 2.826960 3.987177 1.096945 2.704414 5.409489 2.152120 2.140135 6.644606 4.987101 7.342184 7.367581 8.567343 8.588595 6.114492 9.109590 3.041663 4.622045 3.484589 2.495195 4.187980 4.932891 0.000000 9.351697 3.384750 2.047939 3.315383 3.872714 2.170081 2.653686 2.923359 2.731050 2.827458 3.055950 1.089127 3.645643 3.965645 4.278085 4.995625 2.589680 5.532380 6.028489 6.877350 7.285458 4.119244 7.631828 3.696430 3.869304 3.807792 2.445372 2.493423 3.900185 2.496257 0.000000 10.199040 2.663537 2.064066 2.711958 4.172954 2.159024 2.823132 3.539835 3.718676 4.037773 2.770458 1.090167 4.234473 2.947071 4.269671 5.705212 3.212094 6.558701 6.476166 7.904720 7.834512 3.862999 8.445572 3.676596 4.244137 4.711109 3.662375 4.017631 5.117450 2.355344 1.758194 0.000000 6.518681 3.715797 2.652395 3.264990 3.046406 3.059502 4.283243 2.173996 4.091399 2.776594 5.540135 3.150601 1.089941 6.246522 6.695965 2.128590 2.506853 2.630838 3.384589 4.014406 4.548181 3.396048 4.776049 4.754268 3.035886 4.932513 4.489645 2.477050 3.252270 5.488133 3.346253 4.188059 0.000000 6.532799 2.704786 2.945074 2.924976 3.702783 2.786820 4.201048 2.160147 4.557288 3.507284 5.465570 3.347913 1.092936 5.784933 6.714082 2.139824 3.429158 3.343726 2.707553 4.523118 4.069259 3.358664 4.789798 4.365941 2.543340 5.323837 5.207147 3.695387 3.983758 5.664723 4.010966 4.157186 1.763111 0.000000 9.416266 0.964025 3.182152 3.086334 5.148249 1.979930 2.830093 3.245660 4.206517 4.382590 3.211290 2.525243 3.918890 2.722395 4.616910 5.177481 4.500664 6.381252 5.451635 7.569703 6.795047 4.381330 7.726885 2.970633 3.385922 4.955967 4.711184 4.832886 5.254264 3.592808 3.517717 2.323001 4.420706 3.468998 0.000000 11.051357 2.781098 4.168939 4.378718 6.289326 3.007076 2.918277 4.519631 4.359932 5.148017 2.206769 3.087967 5.538281 1.092942 3.476913 6.836803 5.438767 7.898037 7.224368 9.115523 8.531371 5.682165 9.376412 3.239947 4.714788 5.002363 4.544151 5.548694 6.092030 2.490539 3.715713 2.308155 5.876691 5.316996 2.040905 0.000000 10.757502 3.184898 5.419242 5.697972 7.585822 3.473228 2.791696 4.693771 4.246792 5.233755 2.179828 4.190012 5.945038 1.095060 2.817205 6.983136 6.663471 8.065494 7.134872 9.121947 8.301118 7.011936 9.207638 2.538811 4.510700 4.520821 4.676130 5.921584 5.964917 3.068583 4.699371 3.733381 6.514515 5.827858 2.793945 1.770169 0.000000 12.112457 4.285281 5.643026 6.041093 7.790458 4.253380 3.510860 5.657142 4.757188 5.935931 2.173048 4.381370 6.899832 1.094263 2.671187 8.105944 6.809689 9.072917 8.482206 10.234774 9.708736 7.318174 10.503105 3.731591 5.754545 5.127689 4.783045 6.391680 6.794555 2.525138 4.675517 3.628945 7.237134 6.839995 3.692557 1.755382 1.768674 0.000000 11.936471 5.422925 6.531794 7.326572 8.649757 4.836119 3.479660 5.856962 4.025862 5.533471 2.176937 5.090188 7.318474 2.701041 1.094145 8.321768 7.448856 9.019394 8.806897 10.068413 9.876137 8.513513 10.445148 3.732662 5.937049 4.001027 3.842434 6.007291 6.189869 2.495945 4.908104 4.707553 7.599470 7.606970 5.198396 3.683881 3.128424 2.404744 0.000000 10.618317 5.218716 6.101506 7.101704 8.100180 4.285058 2.795956 4.911317 2.676227 4.224535 2.197509 4.674432 6.400888 3.474003 1.092219 7.237143 6.821587 7.741717 7.821889 8.717916 8.789692 8.175437 9.184838 3.146524 5.031798 2.450937 2.458541 4.704199 4.733411 2.484951 4.262986 4.676352 6.638554 6.913489 5.295429 4.349130 3.835577 3.678687 1.765442 0.000000 10.573787 4.743409 6.477090 7.215149 8.610477 4.264799 2.767048 4.996819 3.345707 4.769316 2.178868 5.040244 6.520323 2.785702 1.096013 7.302151 7.438268 8.049906 7.589898 8.962940 8.547696 8.420240 9.173376 2.534382 4.791391 3.037110 3.637191 5.515683 5.232012 3.059880 5.004908 4.919073 7.009500 6.837764 4.763446 3.827137 2.656336 3.039796 1.769312 1.769775 0.000000 8.954090 4.855516 2.128443 3.232632 2.153612 3.884915 4.845430 3.892942 4.561930 3.837071 5.508340 2.827339 3.624832 6.315213 6.692322 4.782064 1.078372 4.929965 6.069594 6.274720 7.212421 3.154473 7.278930 5.753979 4.986157 5.584549 4.302274 2.961129 4.634346 4.932973 2.464311 3.604890 2.695507 4.017548 5.133240 5.863538 6.988419 7.043072 7.340646 6.534473 7.381393 0.000000 4.876798 5.717944 4.959433 5.654934 4.931751 4.928679 5.699966 3.559610 4.932693 3.393170 7.094853 5.251400 2.737356 8.067077 7.909178 2.151827 4.491380 1.084628 3.388440 2.142770 3.872912 5.580566 3.376784 6.013709 4.059992 5.414264 5.343437 3.069852 3.087831 7.105707 5.113497 6.338921 2.410166 3.653142 6.550553 7.916024 8.238812 9.056224 8.909050 7.581795 8.117123 4.217042 0.000000 4.877050 3.933100 5.405272 5.349070 6.174351 4.291688 5.186114 3.274233 5.461973 4.451124 6.610148 5.437635 2.728367 6.876967 7.525134 2.152995 5.908091 3.388123 1.084954 3.872749 2.141937 5.804201 3.377292 4.810644 2.716148 5.796077 6.409420 5.056706 4.372170 7.150929 6.030752 6.183751 3.727638 2.542060 4.821823 6.667036 6.526815 7.966999 8.519643 7.726141 7.281761 6.336348 4.289262 0.000000 2.872328 7.579902 7.341617 7.894297 7.220127 6.968394 7.561975 5.449256 6.722387 5.270802 9.046694 7.567906 4.691563 10.012880 9.656094 3.416885 6.927646 2.158591 3.870572 1.082761 3.406647 7.778564 2.152904 7.611169 5.534359 6.884034 7.271825 5.223973 4.544981 9.222787 7.468897 8.642677 4.705172 5.455686 8.498887 9.966131 9.998913 11.032901 10.717096 9.272984 9.663567 6.677358 2.474049 4.955499 0.000000 2.873479 6.340242 7.650058 7.676609 8.120128 6.533366 7.183628 5.268004 7.122907 6.009962 8.672804 7.698990 4.686203 9.080849 9.345935 3.417608 7.921214 3.871148 2.157487 3.406453 1.082846 7.939207 2.154283 6.701457 4.638895 7.191684 8.091228 6.594531 5.503088 9.259310 8.126507 8.529677 5.498894 4.781059 7.248066 9.004873 8.641455 10.157509 10.397355 9.394308 8.974596 8.185090 4.955741 2.473592 4.298733 0.000000 9.765303 4.979695 3.134637 2.100640 2.153235 5.206314 6.717641 5.494293 7.270312 6.508066 7.337427 4.496126 4.607225 7.289222 8.847875 5.701633 3.139477 6.438810 6.380235 7.634478 7.582935 1.078897 8.125137 7.255082 6.204172 8.293264 7.438739 6.162094 7.280581 7.062305 5.173589 4.752926 4.213984 3.927321 4.988946 6.369315 7.702979 8.055287 9.417571 9.160554 9.300692 4.168350 6.285592 6.176509 8.326802 8.242408 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398302 0.1269228 0.1036164 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= 1.40D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.69D-07 NBFU= 655 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= 669 668 668 668 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39242199245 -1400.39242199 1 1.395082428980e+03 -7.468610396487e+03 2.578008312246e+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. PT1314.700S Tue Aug 31 15:57:41 2021 GINC-BELVIS7 PAULAPLA 31-Aug-2021 0 Wavefunction ipconazole_RRSCONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.392422 RMSD=3.603e-09 Dipole=-3.0198526,0.4166279,-0.7888233 Quadrupole=2.9634933,-11.4194143,8.455921,-1.1131663,4.060512,-3.1962146 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2560964226 3.673929994 -0.0252893007 0 -1.4893488191 -1.0705245579 1.8684801902 0 -1.1130461302 -2.7708330073 -0.664739202 0 -0.6178087833 -3.6151775607 0.2794786991 0 0.4248638587 -3.9455541642 -1.7001387145 0 -1.7685179749 -0.6100803653 0.5375928396 0 -2.9026180738 0.4670100852 0.4784899738 0 -0.5515407388 0.2394953408 0.1009443939 0 -2.5737962653 1.2665284776 -0.8117591973 0 -1.0697190759 1.028781386 -1.1072976205 0 -4.3761739678 0.0213145725 0.5734291407 0 -2.1538146321 -1.7874139734 -0.3823783163 0 0.8058146574 -0.4583964307 -0.0912401162 0 -4.6975657103 -0.7388800634 1.8691138996 0 -5.3012073792 1.2450155016 0.4670583863 0 1.9393263233 0.5408479952 -0.0790201178 0 -0.4827130981 -2.9851602135 -1.8304771322 0 2.4845637012 1.0291082825 -1.2708079324 0 2.437866515 1.0389762715 1.1309213675 0 3.4991002685 1.9864922421 -1.2665581777 0 3.4515371645 1.9945141025 1.1597524664 0 0.3010661393 -4.2913338895 -0.3890626725 0 3.968180869 2.4578648844 -0.0461520983 0 -2.7067424221 1.1093850297 1.3460117705 0 -0.4247537652 0.940652648 0.9350819432 0 -2.8008416388 2.3249771975 -0.6778941486 0 -3.1917641389 0.9121303666 -1.6418600431 0 -0.940734325 0.434542517 -2.0174255049 0 -0.5136951311 1.9569326491 -1.2493914418 0 -4.5976008169 -0.6337705706 -0.2781116208 0 -2.4808095362 -1.4093379583 -1.3500195501 0 -2.9925804095 -2.3237492683 0.0617838791 0 0.8254645788 -0.9992365107 -1.0373251397 0 0.952679894 -1.1856511313 0.7112815277 0 -2.1655030682 -1.7011546518 2.1413639133 0 -4.1957087449 -1.7076991645 1.932757922 0 -4.4092643278 -0.1500996394 2.7462550459 0 -5.771944438 -0.9351506406 1.9369299919 0 -6.349154003 0.9409579685 0.5477426265 0 -5.180761074 1.7732207387 -0.4813262186 0 -5.0952565642 1.953983695 1.2771153996 0 -0.7108857062 -2.4310976604 -2.7270472396 0 2.114193058 0.6585270676 -2.2204989623 0 2.0295520739 0.6749966093 2.067896696 0 3.9136507983 2.3562520699 -2.1959653809 0 3.8317105624 2.369021559 2.1019672548 0 0.8925432416 -5.061587233 0.0809197532 Gaussian 16 31-Aug-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_RRS/water/CONF30/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_RRS CONF30 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 2095.1777877238 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 -0.0580855024 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.461515 0.000000 9.083493 3.074061 0.000000 9.366255 3.124063 1.360046 0.000000 9.176190 4.966392 2.194810 2.261681 0.000000 8.247108 1.435690 2.558143 3.228214 4.576434 0.000000 8.780817 2.508668 3.872101 4.682330 5.940478 1.565184 0.000000 6.748328 2.391614 3.156523 3.859374 4.659604 1.547086 2.392043 0.000000 8.229297 3.717731 4.296009 5.371009 6.078403 2.447628 1.553093 2.444860 0.000000 6.941433 3.665846 3.825546 4.867620 5.227739 2.424841 2.487936 1.533405 1.551166 0.000000 10.318948 3.347093 4.469581 5.237919 6.629866 2.683247 1.542409 3.859879 2.591885 3.843498 0.000000 9.211980 2.453938 1.459466 2.477517 3.611599 1.543021 2.526703 2.628544 3.112446 3.103502 3.020587 0.000000 6.073342 3.079445 3.059132 3.482729 3.859268 2.654360 3.864381 1.538311 3.862160 2.600326 5.246419 3.257369 0.000000 11.051563 3.225313 4.837150 5.238745 7.018661 3.220071 2.570961 4.612284 3.964737 5.014471 1.536225 3.555181 5.848834 0.000000 10.844293 4.675037 5.911743 6.752102 8.026621 3.990771 2.521637 4.868721 3.012409 4.520049 1.537675 4.452331 6.364670 2.503195 0.000000 4.562900 4.259706 4.541726 4.892853 5.004940 3.931025 4.874494 2.515476 4.629449 3.217109 6.370334 4.718753 1.511121 7.034292 7.295162 0.000000 8.974192 4.285024 1.342461 2.206147 1.327795 3.591943 4.806740 3.759459 4.846367 4.120594 5.475098 2.514790 3.327129 6.041335 6.811090 4.622403 0.000000 4.028373 5.482296 5.267796 5.796335 5.401292 4.903668 5.691900 3.423905 5.084693 3.558042 7.175415 5.498787 2.534216 8.035414 7.980290 1.398585 5.023178 0.000000 4.027682 4.518518 5.508904 5.632340 6.075576 4.556874 5.410507 3.261377 5.379828 4.160875 6.912133 5.600187 2.529703 7.390541 7.770227 1.400226 5.787343 2.402203 0.000000 2.734087 6.637653 6.653287 7.121648 6.695379 6.143692 6.807056 4.618415 6.132313 4.670833 8.322705 6.854166 3.822648 9.189419 9.000035 2.435781 6.394542 1.394950 2.787815 0.000000 2.735177 5.857398 6.846366 6.985921 7.254250 5.866854 6.570592 4.497310 6.381337 5.149166 8.093847 6.935497 3.818586 8.624530 8.812043 2.436080 7.015480 2.788310 1.393346 2.426790 0.000000 9.387763 4.321539 2.094668 1.322296 1.361547 4.323598 5.801558 4.636320 6.271630 5.540626 6.434431 3.506579 3.877484 6.534953 7.922725 5.111752 2.097159 5.818268 5.940410 7.099896 7.199735 0.000000 1.771433 6.774952 7.317158 7.617032 7.502969 6.531674 7.172631 5.036932 6.693497 5.343103 8.714868 7.457498 4.301996 9.433058 9.362475 2.791466 7.254019 2.396299 2.395957 1.389827 1.391338 7.688758 0.000000 8.477273 2.550887 4.651782 5.274716 6.681198 2.119049 1.097090 2.636626 2.167566 2.950435 2.137237 3.418261 4.106299 2.766423 2.742664 4.892842 5.639299 5.814108 5.149585 6.790237 6.224352 6.420682 6.950620 0.000000 6.376925 2.459559 4.099793 4.606807 5.616160 2.090089 2.563713 1.097033 2.788554 2.143609 4.073045 3.488223 2.127199 4.685101 4.908308 2.603290 4.802466 3.652109 2.870996 4.619267 4.023274 5.445535 4.750013 2.324824 0.000000 8.195109 4.442237 5.368064 6.400596 7.125288 3.340309 2.190805 3.164677 1.090772 2.204835 3.058487 4.173456 4.593398 4.412713 2.954499 5.100094 5.907599 5.474151 5.689435 6.336432 6.525212 7.313059 6.799737 2.362777 3.188078 0.000000 9.033670 4.376257 4.340513 5.550973 6.056442 3.015422 2.185777 3.234283 1.093869 2.191447 2.665312 3.154548 4.501489 4.161756 3.001350 5.376654 4.750096 5.689645 6.276715 6.786956 7.290682 6.391041 7.496692 3.033403 3.781242 1.754476 0.000000 7.270691 4.203150 3.483372 4.666935 4.598997 2.881767 3.174844 2.162639 2.193792 1.094573 4.322676 3.013641 2.749175 5.531355 5.083626 3.473250 3.455300 3.555786 4.657507 4.762823 5.640924 5.150489 5.663674 3.858356 3.039685 2.971210 2.331582 0.000000 6.143045 4.454045 4.801334 5.778987 5.993615 3.370081 3.303392 2.185047 2.216348 1.091246 4.689140 4.178736 2.986007 5.873436 5.135494 3.064699 4.976234 3.138610 3.901314 4.012941 4.639876 6.359625 4.667540 3.501987 2.410946 2.386023 2.901327 1.757814 0.000000 10.757116 3.802610 4.105927 5.003842 6.181846 2.944426 2.158039 4.156547 2.826960 3.987177 1.096945 2.704414 5.409489 2.152120 2.140135 6.644606 4.987101 7.342184 7.367581 8.567343 8.588595 6.114492 9.109590 3.041663 4.622045 3.484589 2.495195 4.187980 4.932891 0.000000 9.351697 3.384750 2.047939 3.315383 3.872714 2.170081 2.653686 2.923359 2.731050 2.827458 3.055950 1.089127 3.645643 3.965645 4.278085 4.995625 2.589680 5.532380 6.028489 6.877350 7.285458 4.119244 7.631828 3.696430 3.869304 3.807792 2.445372 2.493423 3.900185 2.496257 0.000000 10.199040 2.663537 2.064066 2.711958 4.172954 2.159024 2.823132 3.539835 3.718676 4.037773 2.770458 1.090167 4.234473 2.947071 4.269671 5.705212 3.212094 6.558701 6.476166 7.904720 7.834512 3.862999 8.445572 3.676596 4.244137 4.711109 3.662375 4.017631 5.117450 2.355344 1.758194 0.000000 6.518681 3.715797 2.652395 3.264990 3.046406 3.059502 4.283243 2.173996 4.091399 2.776594 5.540135 3.150601 1.089941 6.246522 6.695965 2.128590 2.506853 2.630838 3.384589 4.014406 4.548181 3.396048 4.776049 4.754268 3.035886 4.932513 4.489645 2.477050 3.252270 5.488133 3.346253 4.188059 0.000000 6.532799 2.704786 2.945074 2.924976 3.702783 2.786820 4.201048 2.160147 4.557288 3.507284 5.465570 3.347913 1.092936 5.784933 6.714082 2.139824 3.429158 3.343726 2.707553 4.523118 4.069259 3.358664 4.789798 4.365941 2.543340 5.323837 5.207147 3.695387 3.983758 5.664723 4.010966 4.157186 1.763111 0.000000 9.416266 0.964025 3.182152 3.086334 5.148249 1.979930 2.830093 3.245660 4.206517 4.382590 3.211290 2.525243 3.918890 2.722395 4.616910 5.177481 4.500664 6.381252 5.451635 7.569703 6.795047 4.381330 7.726885 2.970633 3.385922 4.955967 4.711184 4.832886 5.254264 3.592808 3.517717 2.323001 4.420706 3.468998 0.000000 11.051357 2.781098 4.168939 4.378718 6.289326 3.007076 2.918277 4.519631 4.359932 5.148017 2.206769 3.087967 5.538281 1.092942 3.476913 6.836803 5.438767 7.898037 7.224368 9.115523 8.531371 5.682165 9.376412 3.239947 4.714788 5.002363 4.544151 5.548694 6.092030 2.490539 3.715713 2.308155 5.876691 5.316996 2.040905 0.000000 10.757502 3.184898 5.419242 5.697972 7.585822 3.473228 2.791696 4.693771 4.246792 5.233755 2.179828 4.190012 5.945038 1.095060 2.817205 6.983136 6.663471 8.065494 7.134872 9.121947 8.301118 7.011936 9.207638 2.538811 4.510700 4.520821 4.676130 5.921584 5.964917 3.068583 4.699371 3.733381 6.514515 5.827858 2.793945 1.770169 0.000000 12.112457 4.285281 5.643026 6.041093 7.790458 4.253380 3.510860 5.657142 4.757188 5.935931 2.173048 4.381370 6.899832 1.094263 2.671187 8.105944 6.809689 9.072917 8.482206 10.234774 9.708736 7.318174 10.503105 3.731591 5.754545 5.127689 4.783045 6.391680 6.794555 2.525138 4.675517 3.628945 7.237134 6.839995 3.692557 1.755382 1.768674 0.000000 11.936471 5.422925 6.531794 7.326572 8.649757 4.836119 3.479660 5.856962 4.025862 5.533471 2.176937 5.090188 7.318474 2.701041 1.094145 8.321768 7.448856 9.019394 8.806897 10.068413 9.876137 8.513513 10.445148 3.732662 5.937049 4.001027 3.842434 6.007291 6.189869 2.495945 4.908104 4.707553 7.599470 7.606970 5.198396 3.683881 3.128424 2.404744 0.000000 10.618317 5.218716 6.101506 7.101704 8.100180 4.285058 2.795956 4.911317 2.676227 4.224535 2.197509 4.674432 6.400888 3.474003 1.092219 7.237143 6.821587 7.741717 7.821889 8.717916 8.789692 8.175437 9.184838 3.146524 5.031798 2.450937 2.458541 4.704199 4.733411 2.484951 4.262986 4.676352 6.638554 6.913489 5.295429 4.349130 3.835577 3.678687 1.765442 0.000000 10.573787 4.743409 6.477090 7.215149 8.610477 4.264799 2.767048 4.996819 3.345707 4.769316 2.178868 5.040244 6.520323 2.785702 1.096013 7.302151 7.438268 8.049906 7.589898 8.962940 8.547696 8.420240 9.173376 2.534382 4.791391 3.037110 3.637191 5.515683 5.232012 3.059880 5.004908 4.919073 7.009500 6.837764 4.763446 3.827137 2.656336 3.039796 1.769312 1.769775 0.000000 8.954090 4.855516 2.128443 3.232632 2.153612 3.884915 4.845430 3.892942 4.561930 3.837071 5.508340 2.827339 3.624832 6.315213 6.692322 4.782064 1.078372 4.929965 6.069594 6.274720 7.212421 3.154473 7.278930 5.753979 4.986157 5.584549 4.302274 2.961129 4.634346 4.932973 2.464311 3.604890 2.695507 4.017548 5.133240 5.863538 6.988419 7.043072 7.340646 6.534473 7.381393 0.000000 4.876798 5.717944 4.959433 5.654934 4.931751 4.928679 5.699966 3.559610 4.932693 3.393170 7.094853 5.251400 2.737356 8.067077 7.909178 2.151827 4.491380 1.084628 3.388440 2.142770 3.872912 5.580566 3.376784 6.013709 4.059992 5.414264 5.343437 3.069852 3.087831 7.105707 5.113497 6.338921 2.410166 3.653142 6.550553 7.916024 8.238812 9.056224 8.909050 7.581795 8.117123 4.217042 0.000000 4.877050 3.933100 5.405272 5.349070 6.174351 4.291688 5.186114 3.274233 5.461973 4.451124 6.610148 5.437635 2.728367 6.876967 7.525134 2.152995 5.908091 3.388123 1.084954 3.872749 2.141937 5.804201 3.377292 4.810644 2.716148 5.796077 6.409420 5.056706 4.372170 7.150929 6.030752 6.183751 3.727638 2.542060 4.821823 6.667036 6.526815 7.966999 8.519643 7.726141 7.281761 6.336348 4.289262 0.000000 2.872328 7.579902 7.341617 7.894297 7.220127 6.968394 7.561975 5.449256 6.722387 5.270802 9.046694 7.567906 4.691563 10.012880 9.656094 3.416885 6.927646 2.158591 3.870572 1.082761 3.406647 7.778564 2.152904 7.611169 5.534359 6.884034 7.271825 5.223973 4.544981 9.222787 7.468897 8.642677 4.705172 5.455686 8.498887 9.966131 9.998913 11.032901 10.717096 9.272984 9.663567 6.677358 2.474049 4.955499 0.000000 2.873479 6.340242 7.650058 7.676609 8.120128 6.533366 7.183628 5.268004 7.122907 6.009962 8.672804 7.698990 4.686203 9.080849 9.345935 3.417608 7.921214 3.871148 2.157487 3.406453 1.082846 7.939207 2.154283 6.701457 4.638895 7.191684 8.091228 6.594531 5.503088 9.259310 8.126507 8.529677 5.498894 4.781059 7.248066 9.004873 8.641455 10.157509 10.397355 9.394308 8.974596 8.185090 4.955741 2.473592 4.298733 0.000000 9.765303 4.979695 3.134637 2.100640 2.153235 5.206314 6.717641 5.494293 7.270312 6.508066 7.337427 4.496126 4.607225 7.289222 8.847875 5.701633 3.139477 6.438810 6.380235 7.634478 7.582935 1.078897 8.125137 7.255082 6.204172 8.293264 7.438739 6.162094 7.280581 7.062305 5.173589 4.752926 4.213984 3.927321 4.988946 6.369315 7.702979 8.055287 9.417571 9.160554 9.300692 4.168350 6.285592 6.176509 8.326802 8.242408 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398302 0.1269228 0.1036164 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= 1.40D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.69D-07 NBFU= 655 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= 669 668 668 668 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39242199245 -1400.39242199 1 1.395082428980e+03 -7.468610396487e+03 2.578008312246e+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 5.0889 243.64 0.0084 0.000 87 90 0.12166 87 91 0.31143 88 91 -0.12523 89 90 0.58124 89 91 -0.17213 -1400.20540965 2 Singlet-A 5.5887 221.85 0.2290 0.000 87 90 -0.24038 89 90 0.20197 89 91 0.61657 3 Singlet-A 5.7898 214.14 0.0039 0.000 89 92 0.36898 89 93 0.45522 89 94 0.32520 89 95 0.14587 4 Singlet-A 5.8634 211.45 0.0022 0.000 89 92 0.59171 89 93 -0.24989 89 94 -0.24015 89 95 -0.10859 5 Singlet-A 6.0127 206.20 0.0103 0.000 87 90 0.19012 88 90 0.67151 6 Singlet-A 6.0521 204.86 0.0028 0.000 89 93 -0.36737 89 94 0.55752 89 95 -0.20171 7 Singlet-A 6.0925 203.50 0.0214 0.000 87 91 0.17151 88 91 0.66741 8 Singlet-A 6.2148 199.50 0.0685 0.000 84 92 0.19998 86 92 0.15670 87 92 0.17066 88 92 0.60950 9 Singlet-A 6.3304 195.86 0.2350 0.000 86 90 0.26862 87 90 0.17986 87 91 0.47682 87 93 0.10472 88 90 -0.13762 89 90 -0.25327 89 91 0.13787 10 Singlet-A 6.4096 193.44 0.0577 0.000 84 92 -0.19480 86 90 0.46917 87 90 0.13392 87 91 -0.15573 87 92 -0.22203 87 93 -0.25389 87 94 -0.11105 88 92 0.12777 PT67407.700S Tue Aug 31 16:44:42 2021 GINC-BELVIS7 PAULAPLA 31-Aug-2021 0 Electronic spectrum ipconazole_RRS CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.392422 RMSD=3.787e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2560964226 3.673929994 -0.0252893007 0 -1.4893488191 -1.0705245579 1.8684801902 0 -1.1130461302 -2.7708330073 -0.664739202 0 -0.6178087833 -3.6151775607 0.2794786991 0 0.4248638587 -3.9455541642 -1.7001387145 0 -1.7685179749 -0.6100803653 0.5375928396 0 -2.9026180738 0.4670100852 0.4784899738 0 -0.5515407388 0.2394953408 0.1009443939 0 -2.5737962653 1.2665284776 -0.8117591973 0 -1.0697190759 1.028781386 -1.1072976205 0 -4.3761739678 0.0213145725 0.5734291407 0 -2.1538146321 -1.7874139734 -0.3823783163 0 0.8058146574 -0.4583964307 -0.0912401162 0 -4.6975657103 -0.7388800634 1.8691138996 0 -5.3012073792 1.2450155016 0.4670583863 0 1.9393263233 0.5408479952 -0.0790201178 0 -0.4827130981 -2.9851602135 -1.8304771322 0 2.4845637012 1.0291082825 -1.2708079324 0 2.437866515 1.0389762715 1.1309213675 0 3.4991002685 1.9864922421 -1.2665581777 0 3.4515371645 1.9945141025 1.1597524664 0 0.3010661393 -4.2913338895 -0.3890626725 0 3.968180869 2.4578648844 -0.0461520983 0 -2.7067424221 1.1093850297 1.3460117705 0 -0.4247537652 0.940652648 0.9350819432 0 -2.8008416388 2.3249771975 -0.6778941486 0 -3.1917641389 0.9121303666 -1.6418600431 0 -0.940734325 0.434542517 -2.0174255049 0 -0.5136951311 1.9569326491 -1.2493914418 0 -4.5976008169 -0.6337705706 -0.2781116208 0 -2.4808095362 -1.4093379583 -1.3500195501 0 -2.9925804095 -2.3237492683 0.0617838791 0 0.8254645788 -0.9992365107 -1.0373251397 0 0.952679894 -1.1856511313 0.7112815277 0 -2.1655030682 -1.7011546518 2.1413639133 0 -4.1957087449 -1.7076991645 1.932757922 0 -4.4092643278 -0.1500996394 2.7462550459 0 -5.771944438 -0.9351506406 1.9369299919 0 -6.349154003 0.9409579685 0.5477426265 0 -5.180761074 1.7732207387 -0.4813262186 0 -5.0952565642 1.953983695 1.2771153996 0 -0.7108857062 -2.4310976604 -2.7270472396 0 2.114193058 0.6585270676 -2.2204989623 0 2.0295520739 0.6749966093 2.067896696 0 3.9136507983 2.3562520699 -2.1959653809 0 3.8317105624 2.369021559 2.1019672548 0 0.8925432416 -5.061587233 0.0809197532 Gaussian 16 31-Aug-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_RRS/water/CONF30/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_RRS CONF30 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 2095.1777877238 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 -0.0580855024 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.461515 0.000000 9.083493 3.074061 0.000000 9.366255 3.124063 1.360046 0.000000 9.176190 4.966392 2.194810 2.261681 0.000000 8.247108 1.435690 2.558143 3.228214 4.576434 0.000000 8.780817 2.508668 3.872101 4.682330 5.940478 1.565184 0.000000 6.748328 2.391614 3.156523 3.859374 4.659604 1.547086 2.392043 0.000000 8.229297 3.717731 4.296009 5.371009 6.078403 2.447628 1.553093 2.444860 0.000000 6.941433 3.665846 3.825546 4.867620 5.227739 2.424841 2.487936 1.533405 1.551166 0.000000 10.318948 3.347093 4.469581 5.237919 6.629866 2.683247 1.542409 3.859879 2.591885 3.843498 0.000000 9.211980 2.453938 1.459466 2.477517 3.611599 1.543021 2.526703 2.628544 3.112446 3.103502 3.020587 0.000000 6.073342 3.079445 3.059132 3.482729 3.859268 2.654360 3.864381 1.538311 3.862160 2.600326 5.246419 3.257369 0.000000 11.051563 3.225313 4.837150 5.238745 7.018661 3.220071 2.570961 4.612284 3.964737 5.014471 1.536225 3.555181 5.848834 0.000000 10.844293 4.675037 5.911743 6.752102 8.026621 3.990771 2.521637 4.868721 3.012409 4.520049 1.537675 4.452331 6.364670 2.503195 0.000000 4.562900 4.259706 4.541726 4.892853 5.004940 3.931025 4.874494 2.515476 4.629449 3.217109 6.370334 4.718753 1.511121 7.034292 7.295162 0.000000 8.974192 4.285024 1.342461 2.206147 1.327795 3.591943 4.806740 3.759459 4.846367 4.120594 5.475098 2.514790 3.327129 6.041335 6.811090 4.622403 0.000000 4.028373 5.482296 5.267796 5.796335 5.401292 4.903668 5.691900 3.423905 5.084693 3.558042 7.175415 5.498787 2.534216 8.035414 7.980290 1.398585 5.023178 0.000000 4.027682 4.518518 5.508904 5.632340 6.075576 4.556874 5.410507 3.261377 5.379828 4.160875 6.912133 5.600187 2.529703 7.390541 7.770227 1.400226 5.787343 2.402203 0.000000 2.734087 6.637653 6.653287 7.121648 6.695379 6.143692 6.807056 4.618415 6.132313 4.670833 8.322705 6.854166 3.822648 9.189419 9.000035 2.435781 6.394542 1.394950 2.787815 0.000000 2.735177 5.857398 6.846366 6.985921 7.254250 5.866854 6.570592 4.497310 6.381337 5.149166 8.093847 6.935497 3.818586 8.624530 8.812043 2.436080 7.015480 2.788310 1.393346 2.426790 0.000000 9.387763 4.321539 2.094668 1.322296 1.361547 4.323598 5.801558 4.636320 6.271630 5.540626 6.434431 3.506579 3.877484 6.534953 7.922725 5.111752 2.097159 5.818268 5.940410 7.099896 7.199735 0.000000 1.771433 6.774952 7.317158 7.617032 7.502969 6.531674 7.172631 5.036932 6.693497 5.343103 8.714868 7.457498 4.301996 9.433058 9.362475 2.791466 7.254019 2.396299 2.395957 1.389827 1.391338 7.688758 0.000000 8.477273 2.550887 4.651782 5.274716 6.681198 2.119049 1.097090 2.636626 2.167566 2.950435 2.137237 3.418261 4.106299 2.766423 2.742664 4.892842 5.639299 5.814108 5.149585 6.790237 6.224352 6.420682 6.950620 0.000000 6.376925 2.459559 4.099793 4.606807 5.616160 2.090089 2.563713 1.097033 2.788554 2.143609 4.073045 3.488223 2.127199 4.685101 4.908308 2.603290 4.802466 3.652109 2.870996 4.619267 4.023274 5.445535 4.750013 2.324824 0.000000 8.195109 4.442237 5.368064 6.400596 7.125288 3.340309 2.190805 3.164677 1.090772 2.204835 3.058487 4.173456 4.593398 4.412713 2.954499 5.100094 5.907599 5.474151 5.689435 6.336432 6.525212 7.313059 6.799737 2.362777 3.188078 0.000000 9.033670 4.376257 4.340513 5.550973 6.056442 3.015422 2.185777 3.234283 1.093869 2.191447 2.665312 3.154548 4.501489 4.161756 3.001350 5.376654 4.750096 5.689645 6.276715 6.786956 7.290682 6.391041 7.496692 3.033403 3.781242 1.754476 0.000000 7.270691 4.203150 3.483372 4.666935 4.598997 2.881767 3.174844 2.162639 2.193792 1.094573 4.322676 3.013641 2.749175 5.531355 5.083626 3.473250 3.455300 3.555786 4.657507 4.762823 5.640924 5.150489 5.663674 3.858356 3.039685 2.971210 2.331582 0.000000 6.143045 4.454045 4.801334 5.778987 5.993615 3.370081 3.303392 2.185047 2.216348 1.091246 4.689140 4.178736 2.986007 5.873436 5.135494 3.064699 4.976234 3.138610 3.901314 4.012941 4.639876 6.359625 4.667540 3.501987 2.410946 2.386023 2.901327 1.757814 0.000000 10.757116 3.802610 4.105927 5.003842 6.181846 2.944426 2.158039 4.156547 2.826960 3.987177 1.096945 2.704414 5.409489 2.152120 2.140135 6.644606 4.987101 7.342184 7.367581 8.567343 8.588595 6.114492 9.109590 3.041663 4.622045 3.484589 2.495195 4.187980 4.932891 0.000000 9.351697 3.384750 2.047939 3.315383 3.872714 2.170081 2.653686 2.923359 2.731050 2.827458 3.055950 1.089127 3.645643 3.965645 4.278085 4.995625 2.589680 5.532380 6.028489 6.877350 7.285458 4.119244 7.631828 3.696430 3.869304 3.807792 2.445372 2.493423 3.900185 2.496257 0.000000 10.199040 2.663537 2.064066 2.711958 4.172954 2.159024 2.823132 3.539835 3.718676 4.037773 2.770458 1.090167 4.234473 2.947071 4.269671 5.705212 3.212094 6.558701 6.476166 7.904720 7.834512 3.862999 8.445572 3.676596 4.244137 4.711109 3.662375 4.017631 5.117450 2.355344 1.758194 0.000000 6.518681 3.715797 2.652395 3.264990 3.046406 3.059502 4.283243 2.173996 4.091399 2.776594 5.540135 3.150601 1.089941 6.246522 6.695965 2.128590 2.506853 2.630838 3.384589 4.014406 4.548181 3.396048 4.776049 4.754268 3.035886 4.932513 4.489645 2.477050 3.252270 5.488133 3.346253 4.188059 0.000000 6.532799 2.704786 2.945074 2.924976 3.702783 2.786820 4.201048 2.160147 4.557288 3.507284 5.465570 3.347913 1.092936 5.784933 6.714082 2.139824 3.429158 3.343726 2.707553 4.523118 4.069259 3.358664 4.789798 4.365941 2.543340 5.323837 5.207147 3.695387 3.983758 5.664723 4.010966 4.157186 1.763111 0.000000 9.416266 0.964025 3.182152 3.086334 5.148249 1.979930 2.830093 3.245660 4.206517 4.382590 3.211290 2.525243 3.918890 2.722395 4.616910 5.177481 4.500664 6.381252 5.451635 7.569703 6.795047 4.381330 7.726885 2.970633 3.385922 4.955967 4.711184 4.832886 5.254264 3.592808 3.517717 2.323001 4.420706 3.468998 0.000000 11.051357 2.781098 4.168939 4.378718 6.289326 3.007076 2.918277 4.519631 4.359932 5.148017 2.206769 3.087967 5.538281 1.092942 3.476913 6.836803 5.438767 7.898037 7.224368 9.115523 8.531371 5.682165 9.376412 3.239947 4.714788 5.002363 4.544151 5.548694 6.092030 2.490539 3.715713 2.308155 5.876691 5.316996 2.040905 0.000000 10.757502 3.184898 5.419242 5.697972 7.585822 3.473228 2.791696 4.693771 4.246792 5.233755 2.179828 4.190012 5.945038 1.095060 2.817205 6.983136 6.663471 8.065494 7.134872 9.121947 8.301118 7.011936 9.207638 2.538811 4.510700 4.520821 4.676130 5.921584 5.964917 3.068583 4.699371 3.733381 6.514515 5.827858 2.793945 1.770169 0.000000 12.112457 4.285281 5.643026 6.041093 7.790458 4.253380 3.510860 5.657142 4.757188 5.935931 2.173048 4.381370 6.899832 1.094263 2.671187 8.105944 6.809689 9.072917 8.482206 10.234774 9.708736 7.318174 10.503105 3.731591 5.754545 5.127689 4.783045 6.391680 6.794555 2.525138 4.675517 3.628945 7.237134 6.839995 3.692557 1.755382 1.768674 0.000000 11.936471 5.422925 6.531794 7.326572 8.649757 4.836119 3.479660 5.856962 4.025862 5.533471 2.176937 5.090188 7.318474 2.701041 1.094145 8.321768 7.448856 9.019394 8.806897 10.068413 9.876137 8.513513 10.445148 3.732662 5.937049 4.001027 3.842434 6.007291 6.189869 2.495945 4.908104 4.707553 7.599470 7.606970 5.198396 3.683881 3.128424 2.404744 0.000000 10.618317 5.218716 6.101506 7.101704 8.100180 4.285058 2.795956 4.911317 2.676227 4.224535 2.197509 4.674432 6.400888 3.474003 1.092219 7.237143 6.821587 7.741717 7.821889 8.717916 8.789692 8.175437 9.184838 3.146524 5.031798 2.450937 2.458541 4.704199 4.733411 2.484951 4.262986 4.676352 6.638554 6.913489 5.295429 4.349130 3.835577 3.678687 1.765442 0.000000 10.573787 4.743409 6.477090 7.215149 8.610477 4.264799 2.767048 4.996819 3.345707 4.769316 2.178868 5.040244 6.520323 2.785702 1.096013 7.302151 7.438268 8.049906 7.589898 8.962940 8.547696 8.420240 9.173376 2.534382 4.791391 3.037110 3.637191 5.515683 5.232012 3.059880 5.004908 4.919073 7.009500 6.837764 4.763446 3.827137 2.656336 3.039796 1.769312 1.769775 0.000000 8.954090 4.855516 2.128443 3.232632 2.153612 3.884915 4.845430 3.892942 4.561930 3.837071 5.508340 2.827339 3.624832 6.315213 6.692322 4.782064 1.078372 4.929965 6.069594 6.274720 7.212421 3.154473 7.278930 5.753979 4.986157 5.584549 4.302274 2.961129 4.634346 4.932973 2.464311 3.604890 2.695507 4.017548 5.133240 5.863538 6.988419 7.043072 7.340646 6.534473 7.381393 0.000000 4.876798 5.717944 4.959433 5.654934 4.931751 4.928679 5.699966 3.559610 4.932693 3.393170 7.094853 5.251400 2.737356 8.067077 7.909178 2.151827 4.491380 1.084628 3.388440 2.142770 3.872912 5.580566 3.376784 6.013709 4.059992 5.414264 5.343437 3.069852 3.087831 7.105707 5.113497 6.338921 2.410166 3.653142 6.550553 7.916024 8.238812 9.056224 8.909050 7.581795 8.117123 4.217042 0.000000 4.877050 3.933100 5.405272 5.349070 6.174351 4.291688 5.186114 3.274233 5.461973 4.451124 6.610148 5.437635 2.728367 6.876967 7.525134 2.152995 5.908091 3.388123 1.084954 3.872749 2.141937 5.804201 3.377292 4.810644 2.716148 5.796077 6.409420 5.056706 4.372170 7.150929 6.030752 6.183751 3.727638 2.542060 4.821823 6.667036 6.526815 7.966999 8.519643 7.726141 7.281761 6.336348 4.289262 0.000000 2.872328 7.579902 7.341617 7.894297 7.220127 6.968394 7.561975 5.449256 6.722387 5.270802 9.046694 7.567906 4.691563 10.012880 9.656094 3.416885 6.927646 2.158591 3.870572 1.082761 3.406647 7.778564 2.152904 7.611169 5.534359 6.884034 7.271825 5.223973 4.544981 9.222787 7.468897 8.642677 4.705172 5.455686 8.498887 9.966131 9.998913 11.032901 10.717096 9.272984 9.663567 6.677358 2.474049 4.955499 0.000000 2.873479 6.340242 7.650058 7.676609 8.120128 6.533366 7.183628 5.268004 7.122907 6.009962 8.672804 7.698990 4.686203 9.080849 9.345935 3.417608 7.921214 3.871148 2.157487 3.406453 1.082846 7.939207 2.154283 6.701457 4.638895 7.191684 8.091228 6.594531 5.503088 9.259310 8.126507 8.529677 5.498894 4.781059 7.248066 9.004873 8.641455 10.157509 10.397355 9.394308 8.974596 8.185090 4.955741 2.473592 4.298733 0.000000 9.765303 4.979695 3.134637 2.100640 2.153235 5.206314 6.717641 5.494293 7.270312 6.508066 7.337427 4.496126 4.607225 7.289222 8.847875 5.701633 3.139477 6.438810 6.380235 7.634478 7.582935 1.078897 8.125137 7.255082 6.204172 8.293264 7.438739 6.162094 7.280581 7.062305 5.173589 4.752926 4.213984 3.927321 4.988946 6.369315 7.702979 8.055287 9.417571 9.160554 9.300692 4.168350 6.285592 6.176509 8.326802 8.242408 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398302 0.1269228 0.1036164 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= 1.19D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.43D-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= 1229 1226 1229 1229 1229 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39872419974 -1400.45665843513 -0.057934235391 -1400.45662951206 0.000028923071 -1400.45693217216 -0.000302660103 -1400.45695898653 -0.000026814373 -1400.45696266791 -0.000003681379 -1400.45696292349 -0.000000255578 -1400.45696294748 -0.000000023993 -1400.45696295143 -0.000000003953 -1400.45696295148 -0.000000000044 -1400.45696295168 -0.000000000201 -1400.45696295147 0.000000000208 -1400.45696295 12 1.394805007431e+03 -7.468688772191e+03 2.578299568541e+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. PT50487.100S Tue Aug 31 17:19:54 2021 GINC-BELVIS7 PAULAPLA 31-Aug-2021 0 Single Point ipconazole_RRS CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.456963 RMSD=3.322e-09 Dipole=-2.9827153,0.3949008,-0.7622219 Quadrupole=2.7256868,-11.2853146,8.5596278,-1.3078611,4.043538,-3.1254099 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2560964226 3.673929994 -0.0252893007 0 -1.4893488191 -1.0705245579 1.8684801902 0 -1.1130461302 -2.7708330073 -0.664739202 0 -0.6178087833 -3.6151775607 0.2794786991 0 0.4248638587 -3.9455541642 -1.7001387145 0 -1.7685179749 -0.6100803653 0.5375928396 0 -2.9026180738 0.4670100852 0.4784899738 0 -0.5515407388 0.2394953408 0.1009443939 0 -2.5737962653 1.2665284776 -0.8117591973 0 -1.0697190759 1.028781386 -1.1072976205 0 -4.3761739678 0.0213145725 0.5734291407 0 -2.1538146321 -1.7874139734 -0.3823783163 0 0.8058146574 -0.4583964307 -0.0912401162 0 -4.6975657103 -0.7388800634 1.8691138996 0 -5.3012073792 1.2450155016 0.4670583863 0 1.9393263233 0.5408479952 -0.0790201178 0 -0.4827130981 -2.9851602135 -1.8304771322 0 2.4845637012 1.0291082825 -1.2708079324 0 2.437866515 1.0389762715 1.1309213675 0 3.4991002685 1.9864922421 -1.2665581777 0 3.4515371645 1.9945141025 1.1597524664 0 0.3010661393 -4.2913338895 -0.3890626725 0 3.968180869 2.4578648844 -0.0461520983 0 -2.7067424221 1.1093850297 1.3460117705 0 -0.4247537652 0.940652648 0.9350819432 0 -2.8008416388 2.3249771975 -0.6778941486 0 -3.1917641389 0.9121303666 -1.6418600431 0 -0.940734325 0.434542517 -2.0174255049 0 -0.5136951311 1.9569326491 -1.2493914418 0 -4.5976008169 -0.6337705706 -0.2781116208 0 -2.4808095362 -1.4093379583 -1.3500195501 0 -2.9925804095 -2.3237492683 0.0617838791 0 0.8254645788 -0.9992365107 -1.0373251397 0 0.952679894 -1.1856511313 0.7112815277 0 -2.1655030682 -1.7011546518 2.1413639133 0 -4.1957087449 -1.7076991645 1.932757922 0 -4.4092643278 -0.1500996394 2.7462550459 0 -5.771944438 -0.9351506406 1.9369299919 0 -6.349154003 0.9409579685 0.5477426265 0 -5.180761074 1.7732207387 -0.4813262186 0 -5.0952565642 1.953983695 1.2771153996 0 -0.7108857062 -2.4310976604 -2.7270472396 0 2.114193058 0.6585270676 -2.2204989623 0 2.0295520739 0.6749966093 2.067896696 0 3.9136507983 2.3562520699 -2.1959653809 0 3.8317105624 2.369021559 2.1019672548 0 0.8925432416 -5.061587233 0.0809197532