Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization ipconazole_RRS CONF72 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-2616129/Gau-4246.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616129/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/water/CONF72/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 CONF72 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 1.7344 1.4104 0.9646 1.3357 1.4479 1.3328 1.308 1.3124 1.3451 1.5453 1.5489 1.5402 1.5382 1.5322 1.0992 1.5284 1.5295 1.0968 1.5403 1.0892 1.0936 1.0931 1.0899 1.5253 1.5288 1.0928 1.0911 1.0888 1.5027 1.0923 1.095 1.0873 1.0928 1.0917 1.0917 1.0902 1.0934 1.3916 1.393 1.0774 1.3878 1.0831 1.3861 1.0835 1.385 1.0814 1.3862 1.0815 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.1024 122.4484 109.4181 128.125 102.5766 101.8862 110.0454 111.8294 110.2216 100.3171 115.4259 108.6672 103.1371 120.867 104.4271 113.1451 107.6655 106.7162 104.2278 116.8898 104.7139 114.589 108.3721 107.3941 106.5403 111.1274 110.2236 111.8573 110.7706 106.3776 105.0754 110.605 111.4857 110.938 112.428 106.3973 113.6923 109.7191 108.6437 108.7104 108.5719 107.3059 115.9794 106.3786 106.9291 109.0904 111.4429 106.5062 111.336 110.4895 110.2619 109.2324 108.7031 106.6885 113.4218 110.9193 110.2269 107.3803 107.3271 107.303 110.5673 112.6197 111.2425 107.0835 107.3787 107.7068 121.3083 120.4599 118.2105 110.7549 123.3612 125.86 121.3138 119.8347 118.8507 121.3892 119.7513 118.8579 119.0872 120.2025 120.7101 119.0295 120.2602 120.7098 115.3613 121.4423 123.1943 119.5543 119.4758 120.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -166.8904 -56.3097 64.6874 179.507 0.4857 109.6108 -128.8938 -15.3774 -71.5626 49.9328 163.4492 -0.2697 178.0451 -179.2198 -0.9051 -0.5684 179.9456 -0.071 -178.3342 0.4141 179.8901 160.7214 -71.7089 48.2759 42.7683 170.338 -69.6772 -73.7678 53.8019 173.7867 -160.1911 72.2272 -46.4396 -43.561 -171.1427 70.1905 77.9144 -49.6673 -168.3341 51.5299 -68.5086 174.1724 -73.8903 166.0712 48.7522 174.399 54.3604 -62.9585 -26.8442 -148.9248 93.3973 -159.1213 78.7981 -38.8798 83.2055 -38.8751 -156.553 59.2768 -178.7572 -61.7287 -177.8034 -55.8375 61.1911 -59.5766 62.3893 179.4178 27.3513 -92.428 149.4009 156.3384 36.5591 -81.6119 -83.7681 156.4526 38.2816 -167.6883 70.7456 -46.947 69.9606 -51.6055 -169.2982 -50.4759 -172.042 70.2653 -0.2688 119.2887 -121.7045 121.3491 -119.0933 -0.0865 -120.1571 -0.5995 118.4073 -60.8542 60.0827 178.7802 176.6225 -62.4405 56.2569 60.1915 -178.8716 -60.1741 -177.3677 62.8799 -58.1496 -52.4732 -172.2256 66.745 64.768 -54.9844 -176.0139 -96.2715 82.0158 26.0233 -155.6894 142.0765 -39.6362 178.4093 -1.9127 0.0846 179.7626 -178.5483 1.9178 -0.2088 -179.7427 0.0531 179.8706 -179.628 0.1894 0.1917 -179.5767 179.7297 -0.0388 179.6827 -0.0723 -0.1338 -179.8888 -179.8031 -0.0479 -0.0356 179.7195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2088.2957915537 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= 1.32D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.57D-07 NBFU= 655 Berny optimization. local minimum Step number 11 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00351 0.00383 0.00402 0.00434 0.00441 0.00574 0.00847 0.01098 0.01429 0.01599 0.01781 0.02186 0.02202 0.02223 0.02228 0.02249 0.02267 0.02271 0.02275 0.02280 0.02302 0.02649 0.02676 0.02935 0.03174 0.03709 0.03782 0.03943 0.04240 0.04302 0.04414 0.04672 0.04931 0.04996 0.05185 0.05342 0.05373 0.05415 0.05436 0.05536 0.05597 0.05623 0.05734 0.05882 0.06483 0.06699 0.07143 0.07184 0.07356 0.08026 0.09252 0.10030 0.10391 0.11009 0.12719 0.13381 0.14524 0.15675 0.15899 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16018 0.16037 0.16096 0.16471 0.17212 0.17584 0.18701 0.20002 0.20139 0.20969 0.22001 0.22096 0.23316 0.23596 0.24791 0.25000 0.25243 0.25629 0.25910 0.27267 0.27748 0.27941 0.29036 0.29158 0.29515 0.29527 0.29718 0.30503 0.31200 0.33040 0.33784 0.34048 0.34260 0.34395 0.34433 0.34448 0.34499 0.34523 0.34586 0.34617 0.34677 0.34756 0.34834 0.34891 0.34954 0.35046 0.35568 0.35590 0.35634 0.35811 0.35821 0.36201 0.36388 0.38799 0.41049 0.43118 0.43359 0.46865 0.47518 0.47907 0.49131 0.50139 0.50278 0.53537 0.54574 0.56663 0.61074 0.63507 -4.88688605e-07 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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1.91481 1.95621 1.93107 1.86592 1.83589 1.91836 1.94249 1.93474 1.96732 1.86596 1.97861 1.92168 1.88604 1.90327 1.89278 1.87863 2.02338 1.85026 1.86937 1.89605 1.93420 1.88467 1.94522 1.92188 1.91280 1.90391 1.90341 1.87518 1.96604 1.92830 1.92430 1.87716 1.88550 1.87966 1.92592 1.96094 1.93218 1.87812 1.87992 1.88392 2.11456 2.10323 2.06477 1.92979 2.14406 2.20926 2.11754 2.08780 2.07784 2.11817 2.08674 2.07827 2.07270 2.10604 2.10445 2.07224 2.10700 2.10395 2.00349 2.12471 2.15491 2.08163 2.08061 2.12095 -2.99497 -1.07064 1.04729 -3.13554 0.00920 1.88994 -2.28820 -0.27911 -1.25541 0.84963 2.85873 -0.00522 3.12448 3.13972 -0.01377 -0.01052 -3.13973 -0.00112 -3.13026 0.00757 3.13654 2.77294 -1.28120 0.80455 0.72886 2.95791 -1.23952 -1.33028 0.89876 2.98452 -2.77103 1.27556 -0.78684 -0.75249 -2.98909 1.23170 1.38928 -0.84732 -2.90972 0.88121 -1.19899 3.01635 -1.29263 2.91035 0.84250 3.01757 0.93737 -1.13048 -0.44649 -2.58060 1.64555 -2.75060 1.39848 -0.65856 1.46748 -0.66662 -2.72366 1.02676 -3.11904 -1.07166 -3.10952 -0.97214 1.07525 -1.03242 1.10496 -3.13084 0.48197 -1.60167 2.61770 2.74445 0.66080 -1.40301 -1.44161 2.75793 0.69412 -2.93118 1.23661 -0.82255 1.20770 -0.90769 -2.96685 -0.90194 -3.01734 1.20669 -0.02123 2.05147 -2.14083 2.09956 -2.11093 -0.02004 -2.10274 -0.03005 2.06084 -1.03141 1.06841 -3.13907 3.10422 -1.07915 0.99655 1.06318 -3.12019 -1.04449 -3.09898 1.08824 -1.01948 -0.91778 -3.01374 1.16172 1.13223 -0.96373 -3.07146 -1.72703 1.37608 0.39881 -2.78127 2.44204 -0.73803 3.10503 -0.03636 0.00110 -3.14029 -3.10620 0.03670 -0.00201 3.14089 -0.00063 3.14008 3.14075 -0.00171 0.00243 -3.13689 -3.14046 0.00340 3.13960 0.00106 -0.00112 -3.13965 -3.14048 -0.00195 -0.00116 3.13738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.001306 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.102929e-07 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 1.7713 1.4351 0.9661 1.3616 1.4617 1.3428 1.3214 1.3286 1.3619 1.5545 1.558 1.5481 1.5492 1.5403 1.0983 1.5378 1.538 1.0958 1.5495 1.0904 1.0943 1.0941 1.0913 1.5345 1.5379 1.093 1.0895 1.0882 1.5111 1.0928 1.0957 1.0887 1.096 1.0944 1.0944 1.0923 1.0963 1.3985 1.4001 1.0774 1.395 1.0845 1.3932 1.0849 1.3898 1.0828 1.3913 1.0828 1.0789 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 108.935 122.8436 109.3239 127.8323 102.7914 102.5171 109.2318 111.2098 109.9255 100.6914 116.0396 109.4393 103.3074 120.4326 103.8724 113.3711 108.0997 106.9051 104.1981 117.2716 103.8298 114.8266 108.633 107.331 106.6461 110.8784 109.7109 112.0829 110.6419 106.9067 105.1851 109.9128 111.2976 110.8533 112.7222 106.9118 113.3614 110.1094 108.0597 109.0482 108.446 107.6436 115.9342 106.0102 107.1065 108.6433 110.8186 107.9765 111.4534 110.1174 109.595 109.0832 109.0586 107.4394 112.6482 110.4847 110.2536 107.5508 108.0303 107.6968 110.3481 112.3559 110.7067 107.6074 107.7091 107.9394 121.1525 120.5083 118.3037 110.5706 122.8489 126.5761 121.3259 119.6216 119.0525 121.3621 119.5624 119.0754 118.7546 120.6676 120.5777 118.7286 120.722 120.5492 114.7931 121.7373 123.4648 119.2659 119.209 121.5249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 -171.5888 -61.3372 60.0216 -179.6365 0.5416 108.2903 -131.0886 -15.9852 -71.9225 48.6986 163.802 -0.2766 179.0042 179.9128 -0.8063 -0.6501 -179.8831 -0.1114 -179.3591 0.4942 179.7123 158.8853 -73.401 46.1019 41.7689 169.4826 -71.0144 -76.2131 51.5005 171.0035 -158.7786 73.0736 -45.0943 -43.1311 -171.2789 70.5531 79.5788 -48.569 -166.737 50.4707 -68.722 172.8043 -74.0748 166.7324 48.2588 172.8837 53.691 -64.7827 -25.5796 -147.8564 94.2859 -157.5877 80.1355 -37.7222 84.0848 -38.1921 -156.0497 58.8182 -178.7201 -61.405 -178.1789 -55.7172 61.5979 -59.1625 63.2992 -179.3857 27.6318 -91.7502 150.0016 157.2615 37.8795 -80.3687 -82.5816 158.0363 39.7881 -167.9485 70.8502 -47.1312 69.1948 -52.0065 -169.9879 -51.6791 -172.8804 69.1382 -1.228 117.5253 -122.6729 120.2872 -120.9595 -1.1577 -120.4904 -1.7371 118.0648 -59.0768 61.2334 -179.8371 177.8748 -61.815 57.1145 60.9267 -178.7631 -59.8336 -177.5477 62.3615 -58.4026 -52.5775 -172.6684 66.5675 64.8792 -55.2117 -175.9757 -98.9571 78.84 22.8451 -159.3578 139.9121 -42.2908 177.9082 -2.0822 0.0638 -179.9266 -177.9744 2.1036 -0.1156 179.9624 -0.0371 179.9122 179.9534 -0.0974 0.1387 -179.7317 -179.9389 0.1908 179.8844 0.0608 -0.0649 -179.8885 -179.9344 -0.1107 -0.0638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0587415541 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 8.633892 0.000000 10.317366 2.896288 0.000000 11.303002 4.038899 1.335718 0.000000 12.247661 4.196613 2.176809 2.242173 0.000000 8.228455 1.410388 2.534240 3.506633 4.409039 0.000000 8.796712 2.423026 3.269163 3.769809 4.985668 1.545253 0.000000 6.708663 2.452126 3.844360 4.796199 5.834499 1.548902 2.375756 0.000000 8.218372 3.660918 4.047343 4.351907 6.013798 2.415425 1.538187 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2.817590 2.810009 3.365911 1.088207 3.340091 4.264017 4.581802 4.672018 3.333680 5.139096 5.777542 6.498336 7.018000 3.785729 7.305966 3.825779 3.821796 3.895553 2.515706 2.478916 3.884838 2.853472 1.761569 0.000000 6.524461 3.775821 4.148445 5.165232 6.120522 2.990550 4.212477 2.171559 4.026538 2.790826 5.459894 2.798983 1.092799 6.179253 6.616577 2.134837 4.880772 2.634126 3.391953 4.018645 4.555379 6.188896 4.781974 4.702355 3.048926 4.924123 4.333476 2.455735 3.364755 5.388743 2.192309 2.900068 0.000000 6.524625 2.885874 4.282082 5.547439 5.933337 2.810564 4.218302 2.167101 4.559877 3.515575 5.493286 3.149620 1.095742 5.831419 6.735594 2.136711 4.605878 3.334973 2.708181 4.513721 4.066517 6.340432 4.782732 4.385600 2.524268 5.377684 5.144725 3.693826 4.006467 5.681463 2.521675 3.769944 1.764253 0.000000 8.427503 0.966149 3.119030 4.418507 4.319474 1.973039 3.279274 2.649201 4.352342 4.069956 4.134711 2.608718 2.893781 3.966230 5.508760 4.136105 3.065722 5.385144 4.420300 6.568385 5.794156 4.920582 6.719102 3.365275 2.770185 5.162555 4.932027 4.529958 4.808788 4.467004 2.513077 3.626261 3.446587 2.274625 0.000000 11.060028 2.540103 2.673527 3.066024 3.009934 2.947980 2.850486 4.456394 4.306548 5.113878 2.196923 3.292095 5.468793 1.088723 3.474502 6.796771 2.645462 7.836705 7.230517 9.074419 8.549856 3.180154 9.370886 3.148036 4.631143 4.923781 4.510775 5.614260 6.003058 2.521878 4.070088 3.975424 5.751300 5.283093 3.266155 0.000000 10.999870 3.170794 4.236997 4.552699 4.749136 3.567142 2.837417 4.778296 4.266410 5.276791 2.175497 4.461869 6.051758 1.095978 2.759258 7.142911 4.372753 8.198206 7.361477 9.288602 8.550663 4.798498 9.427068 2.589418 4.607841 4.503762 4.699412 6.030943 5.936584 3.063063 5.301035 5.013178 6.549441 5.980399 4.066527 1.762419 0.000000 12.236681 4.128807 3.903403 3.697300 3.986554 4.239101 3.511185 5.658933 4.748526 5.942222 2.171407 4.576491 6.877451 1.094423 2.716622 8.135555 4.068760 9.068565 8.588697 10.268086 9.841545 3.709588 10.598928 3.762560 5.788315 5.096157 4.777604 6.463014 6.758293 2.482542 5.519232 4.951595 7.124430 6.855987 4.956466 1.766545 1.768659 0.000000 12.016764 5.295163 5.129743 4.706439 5.901496 4.835888 3.478984 5.862208 4.021442 5.534246 2.175627 5.324098 7.305247 2.683393 1.094377 8.338620 5.817148 9.013724 8.871998 10.087394 9.959081 5.207212 10.505429 3.725434 5.976404 3.925424 3.900726 6.070382 6.137610 2.508301 6.401017 5.258511 7.520618 7.630629 6.230258 3.700387 3.020890 2.436150 0.000000 10.689621 5.142137 5.112708 4.837058 6.470882 4.292164 2.814627 4.930982 2.683249 4.227411 2.199168 4.848528 6.393681 3.471882 1.092330 7.254774 6.095409 7.738290 7.881399 8.736080 8.863964 5.718596 9.239456 3.171141 5.110122 2.384522 2.526771 4.734664 4.701125 2.474762 5.893836 4.540086 6.568423 6.940721 6.035738 4.346976 3.795718 3.701174 1.764670 0.000000 10.674491 4.646049 5.411668 5.414443 6.520366 4.254419 2.759902 4.972759 3.311137 4.706034 2.181603 5.212507 6.497441 2.803492 1.096302 7.320136 6.099745 8.054091 7.657007 8.997712 8.640091 6.079741 9.248835 2.527015 4.813334 2.949785 3.664292 5.494047 5.096619 3.059514 6.205680 5.263318 6.928751 6.851420 5.604753 3.811519 2.612842 3.138294 1.769022 1.769962 0.000000 10.594013 2.748421 2.129214 3.232624 2.152242 3.359127 4.467821 4.554776 5.604377 5.644876 4.585336 2.834818 4.679507 4.073158 6.106421 6.119979 1.077426 7.169415 6.663246 8.480134 8.050778 3.154494 8.846414 4.941852 5.021855 6.553324 5.750306 5.780114 6.613478 4.464587 2.736942 3.820651 4.702272 4.086240 2.479112 3.023330 4.605357 4.659671 6.487226 6.713556 6.526336 0.000000 4.876948 5.833127 6.353734 7.173194 8.431825 4.898757 5.679528 3.583106 4.900021 3.389187 7.050104 4.937586 2.739062 8.042835 7.867675 2.152020 7.232423 1.084512 3.388833 2.142784 3.873057 8.329739 3.376792 6.030784 4.153873 5.463551 5.204161 2.882651 3.254255 7.021355 4.526103 4.669036 2.410176 3.643334 5.613857 7.822925 8.321045 8.994078 8.864802 7.542899 8.084515 7.106907 0.000000 4.876434 4.200574 6.480561 7.707383 8.072104 4.357427 5.258980 3.255499 5.477388 4.371130 6.701595 5.315930 2.726453 7.015222 7.606988 2.153188 6.765573 3.388584 1.084943 3.872812 2.141790 8.510205 3.377178 4.903471 2.700943 5.884296 6.374653 4.917582 4.247678 7.217672 4.956828 5.850346 3.735257 2.549590 3.822041 6.698395 6.780615 8.108129 8.604711 7.802152 7.362656 6.162939 4.289729 0.000000 2.872694 7.752657 8.728073 9.582697 10.794003 6.969691 7.584985 5.469561 6.714317 5.227046 9.048181 7.285782 4.692160 10.046465 9.663941 3.416383 9.550909 2.158515 3.870640 1.082755 3.406623 10.742632 2.152867 7.683575 5.644473 6.975436 7.164895 4.979826 4.622347 9.174244 6.885967 7.063824 4.708176 5.444719 7.518392 9.912391 10.147387 11.044222 10.721429 9.277584 9.688265 9.318138 2.473968 4.955555 0.000000 2.872385 6.610343 8.821187 9.990020 10.514752 6.600446 7.276200 5.261274 7.149098 5.913919 8.780183 7.548126 4.684838 9.243788 9.454331 3.417247 9.201601 3.871402 2.157551 3.406270 1.082841 10.883640 2.154015 6.834407 4.678983 7.312431 8.058547 6.380999 5.371564 9.326822 7.176831 7.896634 5.506757 4.780516 6.291659 9.050233 8.926542 10.335214 10.508744 9.491956 9.095433 8.617989 4.955879 2.473711 4.298465 0.000000 13.487952 5.636248 3.136859 2.100057 2.153931 5.441662 5.561178 6.867624 6.350418 7.119759 4.613536 4.499190 7.488065 4.350854 5.629856 8.976382 3.141103 9.668744 9.844306 11.048338 11.202421 1.078943 11.731295 6.401405 7.544941 7.151135 5.839821 7.024781 8.188125 3.813215 5.088310 4.632669 7.174485 7.404669 5.977491 3.917164 5.390221 4.023358 5.392058 6.068053 6.523178 4.168242 9.240376 9.563853 11.665925 11.924563 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5690279 0.0951925 0.0891121 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= 667 667 667 667 667 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 2077.1585484503 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 -0.0591895360 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 2053.3206167403 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 -0.0565941944 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 2074.0450665013 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 -0.0584537095 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 2073.4327955108 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 -0.0586316309 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 2074.7028328424 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 -0.0587458745 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 2075.0293952373 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 -0.0587899230 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 2074.8065614667 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 -0.0587715201 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 2074.8116621122 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 -0.0587835985 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 2074.7177406754 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 -0.0587765740 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 2074.6355564805 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 -0.0587633797 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= 1.04D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.73D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 667 666 666 667 667 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75086046398 -1400.01796556917 -0.267105105191 -1400.36418802447 -0.346222455300 -1400.37778037436 -0.013592349882 -1400.38829104962 -0.010510675259 -1400.38862802005 -0.000336970437 -1400.38867726588 -0.000049245828 -1400.38867991430 -0.000002648422 -1400.38868012698 -0.000000212679 -1400.38868016232 -0.000000035339 -1400.38868016418 -0.000000001861 -1400.38868016436 -0.000000000175 -1400.38868016442 -0.000000000066 -1400.38868016443 -0.000000000005 -1400.38868016 14 1.395737834961e+03 -7.454906197783e+03 2.570535596480e+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. 1.24588813e+00 -3.65720720e-01 -4.29976007e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009834176 0.012214252 0.000424765 0.000677490 -0.004999526 0.012859698 0.009741870 0.006339641 0.003626124 -0.010126823 0.007258873 -0.014153066 -0.004220535 -0.013247256 0.006476231 -0.001119997 0.004931163 -0.009169450 -0.002333918 0.001331255 0.002051368 0.003177794 0.001434824 0.001750713 -0.003063823 0.003992965 -0.003562603 0.000902543 0.004054001 -0.004072935 -0.000967198 -0.001235230 -0.001558997 0.006429202 0.001516625 -0.005920177 0.002446485 -0.003759693 -0.000440271 -0.000526933 -0.003982618 0.002761589 -0.004219554 0.002786410 -0.001294973 -0.000400764 -0.002448735 -0.000245429 0.013627029 0.000102921 0.010248523 -0.001382173 -0.001260426 -0.004673443 -0.000869756 -0.001967589 0.004450759 0.000789159 0.001801065 -0.004828637 0.001362822 0.001056616 0.004885291 -0.015017157 -0.009245912 -0.005113437 -0.005095605 -0.006008183 -0.000220303 0.000546294 -0.001089011 0.000427428 -0.000314051 -0.001284590 0.000365454 -0.000475408 0.000678132 0.000533275 -0.000276740 -0.000994834 -0.000203015 0.000532250 -0.000939968 -0.000222723 0.000682579 0.000974138 0.000406612 0.000852455 -0.000240198 -0.000135201 -0.000527238 -0.000005132 0.001966288 -0.000974862 0.000618981 0.000980351 -0.000541167 0.000520055 -0.000803037 -0.000665335 -0.000405938 0.001227338 0.001315908 -0.001254816 0.000285575 0.002126822 -0.000770295 -0.000856184 0.000515495 0.001591451 0.001488620 -0.001978179 -0.000606560 -0.000175507 -0.001617472 -0.001201664 0.000287676 0.000413766 0.000761239 -0.001305581 0.000842861 0.000958891 0.001715998 0.000285682 0.001775045 -0.000046180 -0.000736080 -0.000568443 -0.000687778 -0.000670026 -0.000707765 0.000722261 0.000706421 0.000917756 -0.000647212 0.000782493 0.000849739 0.000704250 -0.000470804 -0.000241658 -0.000310051 0.015017157 0.004123758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39215216934 -1400.39223398039 -0.000081811047 -1400.39223444889 -0.000000468498 -1400.39223485517 -0.000000406284 -1400.39223487134 -0.000000016171 -1400.39223487947 -0.000000008130 -1400.39223487984 -0.000000000369 -1400.39223487982 0.000000000024 -1400.39223487990 -0.000000000081 -1400.39223488 9 1.395092261959e+03 -7.427120403657e+03 2.557051476340e+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) PT122757.400S Tue Aug 31 09:43:51 2021 1.13668894e+00 -4.06817893e-01 -5.21319881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3922349 6.222E-9 2.795E-5 -4.515584,-11.2374436,15.7530276,-22.3507634,3.5494639,1.6591879 C01 [X(C18H24Cl1N3O1)] 1.0937437 0.4275005 -0.5918657 -0.000034657 -0.000039636 -0.000006127 0.000013233 0.000024385 -0.000063957 -0.000032209 0.000009861 0.000019073 0.000010590 0.000103890 0.000067508 -0.000084225 0.000085557 0.000081782 -0.000036836 -0.000047754 0.000058811 0.000008839 0.000008921 -0.000023655 0.000025939 0.000017833 -0.000015096 -0.000018697 0.000005972 -0.000000683 0.000005955 -0.000017290 0.000000581 0.000006593 -0.000035020 -0.000004770 0.000004975 0.000010041 -0.000028979 0.000002389 0.000000101 -0.000001109 -0.000008354 0.000000340 0.000006271 -0.000018645 0.000031852 -0.000008176 -0.000008592 -0.000002449 -0.000033338 0.000063672 -0.000066226 -0.000041200 -0.000002715 -0.000004988 0.000014276 0.000022969 0.000023279 0.000010850 -0.000006579 -0.000010653 0.000011367 -0.000030032 -0.000028114 -0.000001080 0.000055555 -0.000139031 -0.000067122 0.000045469 0.000059711 -0.000022812 0.000001797 0.000006388 -0.000000174 -0.000000483 -0.000004008 0.000005705 -0.000002604 -0.000004460 -0.000001585 0.000009137 -0.000010123 0.000008556 -0.000000646 0.000002117 -0.000003023 -0.000005073 -0.000004077 0.000000354 -0.000001519 0.000012325 0.000015143 0.000009856 0.000006297 0.000029959 -0.000005760 -0.000007266 0.000002517 -0.000004715 -0.000005708 -0.000000249 -0.000002136 0.000006797 0.000002612 -0.000002193 -0.000008832 0.000005063 0.000001656 0.000000458 -0.000007503 -0.000002316 0.000003518 -0.000001701 0.000001906 0.000005324 0.000003965 0.000007175 -0.000005272 -0.000004213 0.000007661 -0.000007095 -0.000003215 0.000001810 -0.000002772 -0.000005474 -0.000001622 0.000014879 0.000004521 0.000001779 -0.000002434 -0.000000848 -0.000003744 0.000003296 -0.000003972 0.000001500 -0.000001126 -0.000003679 0.000003478 0.000005768 -0.000005588 0.000000422 0.000005423 0.000010412 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-DEPAZ06 PAULAPLA Optimization ipconazole_RRS CONF72 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 CONF72 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/CONF72/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 1.7713 1.4351 0.9661 1.3616 1.4617 1.3428 1.3214 1.3286 1.3619 1.5545 1.558 1.5481 1.5492 1.5403 1.0983 1.5378 1.538 1.0958 1.5495 1.0904 1.0943 1.0941 1.0913 1.5345 1.5379 1.093 1.0895 1.0882 1.5111 1.0928 1.0957 1.0887 1.096 1.0944 1.0944 1.0923 1.0963 1.3985 1.4001 1.0774 1.395 1.0845 1.3932 1.0849 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 21 108.935 122.8436 109.3239 127.8323 102.7914 102.5171 109.2318 111.2098 109.9255 100.6914 116.0396 109.4393 103.3074 120.4326 103.8724 113.3711 108.0997 106.9051 104.1981 117.2716 103.8298 114.8266 108.633 107.331 106.6461 110.8784 109.7109 112.0829 110.6419 106.9067 105.1851 109.9128 111.2976 110.8533 112.7222 106.9118 113.3614 110.1094 108.0597 109.0482 108.446 107.6436 115.9342 106.0102 107.1065 108.6433 110.8186 107.9765 111.4534 110.1174 109.595 109.0832 109.0586 107.4394 112.6482 110.4847 110.2536 107.5508 108.0303 107.6968 110.3481 112.3559 110.7067 107.6074 107.7091 107.9394 121.1525 120.5083 118.3037 110.5706 122.8489 126.5761 121.3259 119.6216 119.0525 121.3621 119.5624 119.0754 118.7546 120.6676 120.5777 118.7286 120.722 120.5492 114.7931 121.7373 123.4648 119.2659 119.209 121.5249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -171.5888 -61.3372 60.0216 -179.6365 0.5416 108.2903 -131.0886 -15.9852 -71.9225 48.6986 163.802 -0.2766 179.0042 179.9128 -0.8063 -0.6501 -179.8831 -0.1114 -179.3591 0.4942 179.7123 158.8853 -73.401 46.1019 41.7689 169.4826 -71.0144 -76.2131 51.5005 171.0035 -158.7786 73.0736 -45.0943 -43.1311 -171.2789 70.5531 79.5788 -48.569 -166.737 50.4707 -68.722 172.8043 -74.0748 166.7324 48.2588 172.8837 53.691 -64.7827 -25.5796 -147.8564 94.2859 -157.5877 80.1355 -37.7222 84.0848 -38.1921 -156.0497 58.8182 -178.7201 -61.405 -178.1789 -55.7172 61.5979 -59.1625 63.2992 -179.3857 27.6318 -91.7502 150.0016 157.2615 37.8795 -80.3687 -82.5816 158.0363 39.7881 -167.9485 70.8502 -47.1312 69.1948 -52.0065 -169.9879 -51.6791 -172.8804 69.1382 -1.228 117.5253 -122.6729 120.2872 -120.9595 -1.1577 -120.4904 -1.7371 118.0648 -59.0768 61.2334 -179.8371 177.8748 -61.815 57.1145 60.9267 -178.7631 -59.8336 -177.5477 62.3615 -58.4026 -52.5775 -172.6684 66.5675 64.8792 -55.2117 -175.9757 -98.9571 78.84 22.8451 -159.3578 139.9121 -42.2908 177.9082 -2.0822 0.0638 -179.9266 -177.9744 2.1036 -0.1156 179.9624 -0.0371 179.9122 179.9534 -0.0974 0.1387 -179.7317 -179.9389 0.1908 179.8844 0.0608 -0.0649 -179.8885 -179.9344 -0.1107 -0.0638 179.7599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00178 0.00223 0.00280 0.00322 0.00382 0.00415 0.00589 0.00860 0.01009 0.01316 0.01623 0.01715 0.01753 0.01874 0.02016 0.02181 0.02229 0.02446 0.02558 0.02657 0.02879 0.02891 0.03433 0.03687 0.03713 0.03869 0.03988 0.04040 0.04075 0.04177 0.04236 0.04329 0.04368 0.04392 0.04500 0.04518 0.04555 0.04665 0.04750 0.04839 0.05277 0.05575 0.05867 0.05979 0.06249 0.06584 0.06794 0.07086 0.07291 0.07847 0.08104 0.08880 0.09603 0.10141 0.11039 0.11146 0.11436 0.11795 0.11813 0.11904 0.12123 0.12261 0.12538 0.12638 0.13569 0.14038 0.14190 0.14926 0.14970 0.15721 0.16313 0.16993 0.17855 0.17940 0.18342 0.18646 0.19060 0.19403 0.20052 0.20226 0.20513 0.22056 0.22178 0.22904 0.23222 0.23735 0.24779 0.25419 0.26193 0.26380 0.27228 0.28371 0.28777 0.29143 0.29251 0.30589 0.31232 0.31448 0.32182 0.32526 0.32544 0.32621 0.32737 0.32748 0.32872 0.33174 0.33184 0.33642 0.33667 0.33680 0.33956 0.34179 0.34239 0.34370 0.34873 0.35131 0.35432 0.35707 0.36002 0.36141 0.36595 0.37140 0.37658 0.40039 0.40789 0.41699 0.42007 0.46077 0.46200 0.48611 0.50105 0.51053 0.51463 0.55173 Angle between quadratic step and forces= 73.41 degrees. 1 2 0.00067272 0.00000031 0.00000023 0.00000003 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 3.34731 2.71200 1.82576 2.57304 2.76227 2.53756 2.49713 2.51075 2.57361 2.93750 2.94425 2.92548 2.92752 2.91074 2.07552 2.90599 2.90633 2.07070 2.92821 2.06049 2.06787 2.06751 2.06235 2.89970 2.90625 2.06539 2.05892 2.05641 2.85563 2.06509 2.07065 2.05739 2.07110 2.06816 2.06807 2.06421 2.07171 2.64274 2.64578 2.03604 2.63616 2.04943 2.63279 2.05025 2.62630 2.04611 2.62919 2.04627 2.03891 1.90127 2.14402 1.90806 2.23109 1.79405 1.78926 1.90646 1.94098 1.91856 1.75740 2.02527 1.91008 1.80305 2.10195 1.81292 1.97870 1.88670 1.86585 1.81860 2.04678 1.81217 2.00410 1.89600 1.87328 1.86133 1.93519 1.91482 1.95622 1.93107 1.86587 1.83583 1.91834 1.94251 1.93476 1.96737 1.86596 1.97853 1.92177 1.88600 1.90325 1.89274 1.87873 2.02343 1.85023 1.86936 1.89618 1.93415 1.88455 1.94523 1.92191 1.91279 1.90386 1.90343 1.87517 1.96608 1.92832 1.92429 1.87712 1.88548 1.87966 1.92594 1.96098 1.93220 1.87810 1.87988 1.88390 2.11451 2.10327 2.06479 1.92982 2.14412 2.20917 2.11754 2.08779 2.07786 2.11817 2.08676 2.07826 2.07266 2.10605 2.10448 2.07221 2.10700 2.10398 2.00352 2.12472 2.15487 2.08158 2.08059 2.12101 -2.99479 -1.07054 1.04757 -3.13525 0.00945 1.89002 -2.28793 -0.27899 -1.25528 0.84995 2.85888 -0.00483 3.12421 3.14007 -0.01407 -0.01135 -3.13955 -0.00194 -3.13041 0.00863 3.13657 2.77307 -1.28109 0.80463 0.72901 2.95803 -1.23944 -1.33017 0.89885 2.98457 -2.77121 1.27537 -0.78704 -0.75278 -2.98938 1.23138 1.38891 -0.84769 -2.91011 0.88088 -1.19943 3.01600 -1.29285 2.91003 0.84227 3.01739 0.93708 -1.13067 -0.44645 -2.58058 1.64560 -2.75042 1.39863 -0.65838 1.46756 -0.66658 -2.72358 1.02657 -3.11925 -1.07172 -3.10981 -0.97245 1.07509 -1.03258 1.10478 -3.13087 0.48227 -1.60134 2.61802 2.74473 0.66112 -1.40270 -1.44132 2.75825 0.69443 -2.93126 1.23657 -0.82259 1.20768 -0.90769 -2.96685 -0.90197 -3.01733 1.20669 -0.02143 2.05120 -2.14105 2.09941 -2.11114 -0.02021 -2.10295 -0.03032 2.06062 -1.03109 1.06872 -3.13875 3.10450 -1.07888 0.99684 1.06337 -3.12000 -1.04429 -3.09879 1.08841 -1.01932 -0.91765 -3.01363 1.16182 1.13236 -0.96363 -3.07136 -1.72713 1.37602 0.39872 -2.78132 2.44193 -0.73811 3.10508 -0.03634 0.00111 -3.14031 -3.10624 0.03671 -0.00202 3.14094 -0.00065 3.14006 3.14078 -0.00170 0.00242 -3.13691 -3.14053 0.00333 3.13958 0.00106 -0.00113 -3.13965 -3.14045 -0.00193 -0.00111 3.13740 -0.00005 -0.00006 0.00000 -0.00004 -0.00002 0.00001 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 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-0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.71178 1.82576 2.57289 2.76226 2.53759 2.49726 2.51076 2.57355 2.93749 2.94443 2.92536 2.92738 2.91078 2.07555 2.90600 2.90631 2.07071 2.92819 2.06047 2.06785 2.06750 2.06234 2.89966 2.90634 2.06532 2.05894 2.05640 2.85560 2.06510 2.07064 2.05740 2.07109 2.06815 2.06806 2.06418 2.07169 2.64268 2.64583 2.03604 2.63616 2.04943 2.63271 2.05024 2.62629 2.04612 2.62926 2.04628 2.03889 1.90145 2.14393 1.90811 2.23114 1.79407 1.78931 1.90653 1.94096 1.91844 1.75738 2.02545 1.90998 1.80304 2.10204 1.81290 1.97861 1.88670 1.86586 1.81870 2.04678 1.81207 2.00404 1.89608 1.87327 1.86130 1.93528 1.91466 1.95629 1.93101 1.86596 1.83592 1.91846 1.94242 1.93477 1.96725 1.86594 1.97860 1.92171 1.88599 1.90335 1.89274 1.87863 2.02330 1.85021 1.86943 1.89589 1.93434 1.88474 1.94515 1.92190 1.91273 1.90393 1.90345 1.87524 1.96597 1.92836 1.92430 1.87718 1.88549 1.87966 1.92585 1.96089 1.93221 1.87815 1.87995 1.88396 2.11460 2.10321 2.06475 1.92977 2.14405 2.20930 2.11754 2.08781 2.07783 2.11818 2.08671 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-1.01946 -0.91771 -3.01363 1.16179 1.13229 -0.96363 -3.07139 -1.72668 1.37636 0.39915 -2.78099 2.44249 -0.73765 3.10494 -0.03647 0.00106 -3.14034 -3.10610 0.03679 -0.00197 3.14092 -0.00063 3.14009 3.14077 -0.00169 0.00241 -3.13688 -3.14047 0.00342 3.13962 0.00109 -0.00111 -3.13963 -3.14049 -0.00196 -0.00119 3.13734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.003052 0.000673 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.290836e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2074.6355564805 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 -0.0587633797 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.699890 0.000000 10.406544 2.907594 0.000000 11.429514 4.060526 1.361595 0.000000 12.338148 4.201431 2.195941 2.260589 0.000000 8.289282 1.435126 2.551972 3.539054 4.438960 0.000000 8.855041 2.438353 3.302527 3.807128 5.027842 1.554457 0.000000 6.757467 2.470812 3.878312 4.857707 5.874505 1.558028 2.396331 0.000000 8.248627 3.688167 4.128505 4.454299 6.107652 2.434107 1.549178 2.452381 0.000000 6.860180 3.708816 4.433698 5.063514 6.570480 2.442857 2.485221 1.537784 1.549540 0.000000 10.390453 3.233122 3.249353 3.273544 4.492953 2.685966 1.540295 3.871656 2.581781 3.855580 0.000000 8.991962 2.443461 1.461729 2.479807 3.616058 1.548096 2.631685 2.535647 3.149526 3.093693 3.237959 0.000000 6.072635 3.214494 4.368307 5.491029 6.284246 2.643616 3.852008 1.537965 3.839277 2.591557 5.235875 3.012614 0.000000 11.171598 3.091902 3.370285 3.509619 3.901430 3.232100 2.569332 4.626182 3.955605 5.025844 1.534454 3.788946 5.855384 0.000000 10.924600 4.569165 4.732510 4.539350 5.859383 3.988912 2.523214 4.869706 2.999325 4.504231 1.537924 4.652333 6.349369 2.502022 0.000000 4.562059 4.450194 5.867785 6.952712 7.788875 3.946001 4.897725 2.519700 4.620102 3.165282 6.390000 4.482199 1.511132 7.083459 7.311699 0.000000 11.028581 3.051088 1.342817 2.206161 1.328632 3.304912 4.175459 4.661558 5.248522 5.500526 4.029617 2.519450 4.986985 3.623592 5.531004 6.485277 0.000000 4.028530 5.644188 6.653493 7.598164 8.683588 4.899875 5.701711 3.440705 5.068192 3.519864 7.169618 5.219088 2.534904 8.057058 7.976326 1.398478 7.421586 0.000000 4.027226 4.763511 6.722633 7.886627 8.490996 4.605457 5.471760 3.254000 5.389579 4.081810 6.980595 5.424188 2.528221 7.500726 7.833941 1.400086 7.171795 2.402649 0.000000 2.734225 6.826405 8.028691 8.971138 10.051332 6.154704 6.838858 4.634073 6.128059 4.615391 8.339570 6.589212 3.822859 9.240404 9.021210 2.435217 8.777213 1.394994 2.787889 0.000000 2.734703 6.109622 8.085269 9.217848 9.882198 5.919574 6.645695 4.494982 6.398609 5.060852 8.175189 6.753184 3.817275 8.753627 8.893769 2.435501 8.563374 2.788571 1.393214 2.426780 0.000000 12.493790 4.626254 2.096860 1.321425 1.361896 4.467659 4.767489 5.894571 5.629793 6.273275 4.025252 3.510158 6.464361 3.775851 5.249511 7.962350 2.098656 8.706370 8.804555 10.086880 10.171166 0.000000 1.771322 7.003080 8.641152 9.681478 10.570462 6.567261 7.233501 5.044709 6.704474 5.265391 8.771390 7.232877 4.301367 9.532631 9.423302 2.790739 9.262376 2.396412 2.395870 1.389779 1.391306 10.731037 0.000000 8.604144 2.493163 4.161529 4.769539 5.702192 2.107445 1.098319 2.618672 2.159506 2.902293 2.136044 3.498354 4.102756 2.768154 2.744214 4.942936 4.824778 5.861598 5.240256 6.867653 6.339591 5.602890 7.058039 0.000000 6.467599 2.526644 4.623590 5.628368 6.449880 2.108164 2.613081 1.095769 2.859176 2.154590 4.115630 3.426370 2.137777 4.711937 4.953846 2.662712 5.245388 3.744449 2.906237 4.720120 4.079728 6.572509 4.836414 2.353320 0.000000 8.322245 4.436939 5.131157 5.371679 7.011013 3.347479 2.189256 3.211880 1.090366 2.204620 3.006625 4.219972 4.629492 4.373006 2.876692 5.171714 6.207133 5.547041 5.783374 6.431150 6.637955 6.501199 6.912973 2.376917 3.321064 0.000000 8.974306 4.296250 3.965135 3.991050 5.925793 2.960207 2.177356 3.203135 1.094267 2.189519 2.674567 3.158001 4.406814 4.162100 3.045423 5.288029 5.215573 5.577794 6.221665 6.689912 7.240218 5.231954 7.427247 3.036768 3.820530 1.755075 0.000000 7.013063 4.299114 4.405491 4.940378 6.600351 2.947936 3.213816 2.169757 2.192048 1.094080 4.399026 3.046325 2.697008 5.617751 5.116775 3.304145 5.563479 3.342237 4.479419 4.520422 5.423318 6.210572 5.419595 3.846104 3.037663 2.940491 2.324973 0.000000 6.093037 4.476990 5.510726 6.144269 7.630118 3.367618 3.265132 2.185163 2.213260 1.091346 4.657957 4.158734 3.027102 5.830620 5.067507 3.068016 6.538374 3.219155 3.812934 4.052436 4.543118 7.351097 4.626938 3.395962 2.389015 2.381097 2.930291 1.755769 0.000000 10.777166 3.687413 2.749187 2.419769 4.033072 2.941627 2.147289 4.172261 2.813294 4.023463 1.092959 2.940242 5.384671 2.147187 2.139791 6.634757 3.709164 7.297480 7.404715 8.538471 8.630301 3.297658 9.120484 3.033357 4.663457 3.420309 2.487581 4.299788 4.942581 0.000000 8.598028 2.750590 2.049938 3.199001 3.934571 2.159187 3.531766 2.694424 3.952001 3.493797 4.287626 1.089536 2.567021 4.708118 5.708627 4.052980 2.728011 4.796513 5.030342 6.179617 6.363218 4.067016 6.830649 4.260417 3.608974 5.020004 4.030482 3.305885 4.470209 4.025396 0.000000 9.027404 3.384318 2.063160 2.540594 4.226996 2.185928 2.818452 2.817600 2.817590 2.810009 3.365911 1.088207 3.340091 4.264017 4.581802 4.672018 3.333680 5.139096 5.777542 6.498336 7.018000 3.785729 7.305966 3.825779 3.821796 3.895553 2.515706 2.478916 3.884838 2.853472 1.761569 0.000000 6.524461 3.775821 4.148445 5.165232 6.120522 2.990550 4.212477 2.171559 4.026538 2.790826 5.459894 2.798983 1.092799 6.179253 6.616577 2.134837 4.880772 2.634126 3.391953 4.018645 4.555379 6.188896 4.781974 4.702355 3.048926 4.924123 4.333476 2.455735 3.364755 5.388743 2.192309 2.900068 0.000000 6.524625 2.885874 4.282082 5.547439 5.933337 2.810564 4.218302 2.167101 4.559877 3.515575 5.493286 3.149620 1.095742 5.831419 6.735594 2.136711 4.605878 3.334973 2.708181 4.513721 4.066517 6.340432 4.782732 4.385600 2.524268 5.377684 5.144725 3.693826 4.006467 5.681463 2.521675 3.769944 1.764253 0.000000 8.427503 0.966149 3.119030 4.418507 4.319474 1.973039 3.279274 2.649201 4.352342 4.069956 4.134711 2.608718 2.893781 3.966230 5.508760 4.136105 3.065722 5.385144 4.420300 6.568385 5.794156 4.920582 6.719102 3.365275 2.770185 5.162555 4.932027 4.529958 4.808788 4.467004 2.513077 3.626261 3.446587 2.274625 0.000000 11.060028 2.540103 2.673527 3.066024 3.009934 2.947980 2.850486 4.456394 4.306548 5.113878 2.196923 3.292095 5.468793 1.088723 3.474502 6.796771 2.645462 7.836705 7.230517 9.074419 8.549856 3.180154 9.370886 3.148036 4.631143 4.923781 4.510775 5.614260 6.003058 2.521878 4.070088 3.975424 5.751300 5.283093 3.266155 0.000000 10.999870 3.170794 4.236997 4.552699 4.749136 3.567142 2.837417 4.778296 4.266410 5.276791 2.175497 4.461869 6.051758 1.095978 2.759258 7.142911 4.372753 8.198206 7.361477 9.288602 8.550663 4.798498 9.427068 2.589418 4.607841 4.503762 4.699412 6.030943 5.936584 3.063063 5.301035 5.013178 6.549441 5.980399 4.066527 1.762419 0.000000 12.236681 4.128807 3.903403 3.697300 3.986554 4.239101 3.511185 5.658933 4.748526 5.942222 2.171407 4.576491 6.877451 1.094423 2.716622 8.135555 4.068760 9.068565 8.588697 10.268086 9.841545 3.709588 10.598928 3.762560 5.788315 5.096157 4.777604 6.463014 6.758293 2.482542 5.519232 4.951595 7.124430 6.855987 4.956466 1.766545 1.768659 0.000000 12.016764 5.295163 5.129743 4.706439 5.901496 4.835888 3.478984 5.862208 4.021442 5.534246 2.175627 5.324098 7.305247 2.683393 1.094377 8.338620 5.817148 9.013724 8.871998 10.087394 9.959081 5.207212 10.505429 3.725434 5.976404 3.925424 3.900726 6.070382 6.137610 2.508301 6.401017 5.258511 7.520618 7.630629 6.230258 3.700387 3.020890 2.436150 0.000000 10.689621 5.142137 5.112708 4.837058 6.470882 4.292164 2.814627 4.930982 2.683249 4.227411 2.199168 4.848528 6.393681 3.471882 1.092330 7.254774 6.095409 7.738290 7.881399 8.736080 8.863964 5.718596 9.239456 3.171141 5.110122 2.384522 2.526771 4.734664 4.701125 2.474762 5.893836 4.540086 6.568423 6.940721 6.035738 4.346976 3.795718 3.701174 1.764670 0.000000 10.674491 4.646049 5.411668 5.414443 6.520366 4.254419 2.759902 4.972759 3.311137 4.706034 2.181603 5.212507 6.497441 2.803492 1.096302 7.320136 6.099745 8.054091 7.657007 8.997712 8.640091 6.079741 9.248835 2.527015 4.813334 2.949785 3.664292 5.494047 5.096619 3.059514 6.205680 5.263318 6.928751 6.851420 5.604753 3.811519 2.612842 3.138294 1.769022 1.769962 0.000000 10.594013 2.748421 2.129214 3.232624 2.152242 3.359127 4.467821 4.554776 5.604377 5.644876 4.585336 2.834818 4.679507 4.073158 6.106421 6.119979 1.077426 7.169415 6.663246 8.480134 8.050778 3.154494 8.846414 4.941852 5.021855 6.553324 5.750306 5.780114 6.613478 4.464587 2.736942 3.820651 4.702272 4.086240 2.479112 3.023330 4.605357 4.659671 6.487226 6.713556 6.526336 0.000000 4.876948 5.833127 6.353734 7.173194 8.431825 4.898757 5.679528 3.583106 4.900021 3.389187 7.050104 4.937586 2.739062 8.042835 7.867675 2.152020 7.232423 1.084512 3.388833 2.142784 3.873057 8.329739 3.376792 6.030784 4.153873 5.463551 5.204161 2.882651 3.254255 7.021355 4.526103 4.669036 2.410176 3.643334 5.613857 7.822925 8.321045 8.994078 8.864802 7.542899 8.084515 7.106907 0.000000 4.876434 4.200574 6.480561 7.707383 8.072104 4.357427 5.258980 3.255499 5.477388 4.371130 6.701595 5.315930 2.726453 7.015222 7.606988 2.153188 6.765573 3.388584 1.084943 3.872812 2.141790 8.510205 3.377178 4.903471 2.700943 5.884296 6.374653 4.917582 4.247678 7.217672 4.956828 5.850346 3.735257 2.549590 3.822041 6.698395 6.780615 8.108129 8.604711 7.802152 7.362656 6.162939 4.289729 0.000000 2.872694 7.752657 8.728073 9.582697 10.794003 6.969691 7.584985 5.469561 6.714317 5.227046 9.048181 7.285782 4.692160 10.046465 9.663941 3.416383 9.550909 2.158515 3.870640 1.082755 3.406623 10.742632 2.152867 7.683575 5.644473 6.975436 7.164895 4.979826 4.622347 9.174244 6.885967 7.063824 4.708176 5.444719 7.518392 9.912391 10.147387 11.044222 10.721429 9.277584 9.688265 9.318138 2.473968 4.955555 0.000000 2.872385 6.610343 8.821187 9.990020 10.514752 6.600446 7.276200 5.261274 7.149098 5.913919 8.780183 7.548126 4.684838 9.243788 9.454331 3.417247 9.201601 3.871402 2.157551 3.406270 1.082841 10.883640 2.154015 6.834407 4.678983 7.312431 8.058547 6.380999 5.371564 9.326822 7.176831 7.896634 5.506757 4.780516 6.291659 9.050233 8.926542 10.335214 10.508744 9.491956 9.095433 8.617989 4.955879 2.473711 4.298465 0.000000 13.487952 5.636248 3.136859 2.100057 2.153931 5.441662 5.561178 6.867624 6.350418 7.119759 4.613536 4.499190 7.488065 4.350854 5.629856 8.976382 3.141103 9.668744 9.844306 11.048338 11.202421 1.078943 11.731295 6.401405 7.544941 7.151135 5.839821 7.024781 8.188125 3.813215 5.088310 4.632669 7.174485 7.404669 5.977491 3.917164 5.390221 4.023358 5.392058 6.068053 6.523178 4.168242 9.240376 9.563853 11.665925 11.924563 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5690279 0.0951925 0.0891121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.73D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 667 666 666 667 667 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39223487984 -1400.39223488 1 1.395092263417e+03 -7.427120401965e+03 2.557051473190e+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. 14588 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= 790000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.62D+02 7.20D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 3.86D+01 1.21D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 2.60D-01 5.56D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.41D-03 3.37D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 4.41D-06 2.00D-04. 118 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 8.60D-09 9.46D-06. 36 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.15D-11 2.91D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.14D-14 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 862 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.524 22.302 286.358 0.053 -12.633 339.018 412.960 26.116 289.944 0.880 -14.538 361.503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140441.900S Tue Aug 31 11:21:35 2021 1.13668837e+00 -4.06817610e-01 -5.21321715e-01 4.15523562e+02 2.23020069e+01 2.86358010e+02 5.31790389e-02 -1.26332392e+01 3.39018217e+02 -5.4652 -0.0011 0.0013 0.0015 3.1261 13.9510 24.6017 31.2474 34.7317 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 22.5891 31.0316 34.5030 46.1751 81.1561 88.2389 109.5024 112.0823 124.8668 130.7468 143.4923 175.0295 212.8000 217.1595 244.4066 257.7574 274.6478 298.2140 299.2178 308.6450 330.4704 348.2308 368.3030 391.3308 393.3911 409.5612 419.3005 443.0923 467.7836 504.3563 528.7359 563.0387 588.3076 625.8138 644.1323 657.2146 671.9451 688.6857 733.8351 741.5556 775.3770 817.9813 834.1421 835.8446 851.1486 861.9635 879.4922 889.3020 892.0994 904.8958 915.1320 942.1016 958.0185 964.2749 966.1303 974.2814 985.7417 987.4673 1021.6966 1025.4564 1029.3417 1052.6037 1066.1481 1069.3185 1090.2792 1104.9443 1115.1899 1125.2040 1131.6534 1150.8389 1161.1489 1190.1787 1199.9535 1202.4362 1206.2976 1226.2751 1233.9459 1241.9076 1261.6680 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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/CONF72/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 CONF72 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 2074.6355564805 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 -0.0587633797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.699890 0.000000 10.406544 2.907594 0.000000 11.429514 4.060526 1.361595 0.000000 12.338148 4.201431 2.195941 2.260589 0.000000 8.289282 1.435126 2.551972 3.539054 4.438960 0.000000 8.855041 2.438353 3.302527 3.807128 5.027842 1.554457 0.000000 6.757467 2.470812 3.878312 4.857707 5.874505 1.558028 2.396331 0.000000 8.248627 3.688167 4.128505 4.454299 6.107652 2.434107 1.549178 2.452381 0.000000 6.860180 3.708816 4.433698 5.063514 6.570480 2.442857 2.485221 1.537784 1.549540 0.000000 10.390453 3.233122 3.249353 3.273544 4.492953 2.685966 1.540295 3.871656 2.581781 3.855580 0.000000 8.991962 2.443461 1.461729 2.479807 3.616058 1.548096 2.631685 2.535647 3.149526 3.093693 3.237959 0.000000 6.072635 3.214494 4.368307 5.491029 6.284246 2.643616 3.852008 1.537965 3.839277 2.591557 5.235875 3.012614 0.000000 11.171598 3.091902 3.370285 3.509619 3.901430 3.232100 2.569332 4.626182 3.955605 5.025844 1.534454 3.788946 5.855384 0.000000 10.924600 4.569165 4.732510 4.539350 5.859383 3.988912 2.523214 4.869706 2.999325 4.504231 1.537924 4.652333 6.349369 2.502022 0.000000 4.562059 4.450194 5.867785 6.952712 7.788875 3.946001 4.897725 2.519700 4.620102 3.165282 6.390000 4.482199 1.511132 7.083459 7.311699 0.000000 11.028581 3.051088 1.342817 2.206161 1.328632 3.304912 4.175459 4.661558 5.248522 5.500526 4.029617 2.519450 4.986985 3.623592 5.531004 6.485277 0.000000 4.028530 5.644188 6.653493 7.598164 8.683588 4.899875 5.701711 3.440705 5.068192 3.519864 7.169618 5.219088 2.534904 8.057058 7.976326 1.398478 7.421586 0.000000 4.027226 4.763511 6.722633 7.886627 8.490996 4.605457 5.471760 3.254000 5.389579 4.081810 6.980595 5.424188 2.528221 7.500726 7.833941 1.400086 7.171795 2.402649 0.000000 2.734225 6.826405 8.028691 8.971138 10.051332 6.154704 6.838858 4.634073 6.128059 4.615391 8.339570 6.589212 3.822859 9.240404 9.021210 2.435217 8.777213 1.394994 2.787889 0.000000 2.734703 6.109622 8.085269 9.217848 9.882198 5.919574 6.645695 4.494982 6.398609 5.060852 8.175189 6.753184 3.817275 8.753627 8.893769 2.435501 8.563374 2.788571 1.393214 2.426780 0.000000 12.493790 4.626254 2.096860 1.321425 1.361896 4.467659 4.767489 5.894571 5.629793 6.273275 4.025252 3.510158 6.464361 3.775851 5.249511 7.962350 2.098656 8.706370 8.804555 10.086880 10.171166 0.000000 1.771322 7.003080 8.641152 9.681478 10.570462 6.567261 7.233501 5.044709 6.704474 5.265391 8.771390 7.232877 4.301367 9.532631 9.423302 2.790739 9.262376 2.396412 2.395870 1.389779 1.391306 10.731037 0.000000 8.604144 2.493163 4.161529 4.769539 5.702192 2.107445 1.098319 2.618672 2.159506 2.902293 2.136044 3.498354 4.102756 2.768154 2.744214 4.942936 4.824778 5.861598 5.240256 6.867653 6.339591 5.602890 7.058039 0.000000 6.467599 2.526644 4.623590 5.628368 6.449880 2.108164 2.613081 1.095769 2.859176 2.154590 4.115630 3.426370 2.137777 4.711937 4.953846 2.662712 5.245388 3.744449 2.906237 4.720120 4.079728 6.572509 4.836414 2.353320 0.000000 8.322245 4.436939 5.131157 5.371679 7.011013 3.347479 2.189256 3.211880 1.090366 2.204620 3.006625 4.219972 4.629492 4.373006 2.876692 5.171714 6.207133 5.547041 5.783374 6.431150 6.637955 6.501199 6.912973 2.376917 3.321064 0.000000 8.974306 4.296250 3.965135 3.991050 5.925793 2.960207 2.177356 3.203135 1.094267 2.189519 2.674567 3.158001 4.406814 4.162100 3.045423 5.288029 5.215573 5.577794 6.221665 6.689912 7.240218 5.231954 7.427247 3.036768 3.820530 1.755075 0.000000 7.013063 4.299114 4.405491 4.940378 6.600351 2.947936 3.213816 2.169757 2.192048 1.094080 4.399026 3.046325 2.697008 5.617751 5.116775 3.304145 5.563479 3.342237 4.479419 4.520422 5.423318 6.210572 5.419595 3.846104 3.037663 2.940491 2.324973 0.000000 6.093037 4.476990 5.510726 6.144269 7.630118 3.367618 3.265132 2.185163 2.213260 1.091346 4.657957 4.158734 3.027102 5.830620 5.067507 3.068016 6.538374 3.219155 3.812934 4.052436 4.543118 7.351097 4.626938 3.395962 2.389015 2.381097 2.930291 1.755769 0.000000 10.777166 3.687413 2.749187 2.419769 4.033072 2.941627 2.147289 4.172261 2.813294 4.023463 1.092959 2.940242 5.384671 2.147187 2.139791 6.634757 3.709164 7.297480 7.404715 8.538471 8.630301 3.297658 9.120484 3.033357 4.663457 3.420309 2.487581 4.299788 4.942581 0.000000 8.598028 2.750590 2.049938 3.199001 3.934571 2.159187 3.531766 2.694424 3.952001 3.493797 4.287626 1.089536 2.567021 4.708118 5.708627 4.052980 2.728011 4.796513 5.030342 6.179617 6.363218 4.067016 6.830649 4.260417 3.608974 5.020004 4.030482 3.305885 4.470209 4.025396 0.000000 9.027404 3.384318 2.063160 2.540594 4.226996 2.185928 2.818452 2.817600 2.817590 2.810009 3.365911 1.088207 3.340091 4.264017 4.581802 4.672018 3.333680 5.139096 5.777542 6.498336 7.018000 3.785729 7.305966 3.825779 3.821796 3.895553 2.515706 2.478916 3.884838 2.853472 1.761569 0.000000 6.524461 3.775821 4.148445 5.165232 6.120522 2.990550 4.212477 2.171559 4.026538 2.790826 5.459894 2.798983 1.092799 6.179253 6.616577 2.134837 4.880772 2.634126 3.391953 4.018645 4.555379 6.188896 4.781974 4.702355 3.048926 4.924123 4.333476 2.455735 3.364755 5.388743 2.192309 2.900068 0.000000 6.524625 2.885874 4.282082 5.547439 5.933337 2.810564 4.218302 2.167101 4.559877 3.515575 5.493286 3.149620 1.095742 5.831419 6.735594 2.136711 4.605878 3.334973 2.708181 4.513721 4.066517 6.340432 4.782732 4.385600 2.524268 5.377684 5.144725 3.693826 4.006467 5.681463 2.521675 3.769944 1.764253 0.000000 8.427503 0.966149 3.119030 4.418507 4.319474 1.973039 3.279274 2.649201 4.352342 4.069956 4.134711 2.608718 2.893781 3.966230 5.508760 4.136105 3.065722 5.385144 4.420300 6.568385 5.794156 4.920582 6.719102 3.365275 2.770185 5.162555 4.932027 4.529958 4.808788 4.467004 2.513077 3.626261 3.446587 2.274625 0.000000 11.060028 2.540103 2.673527 3.066024 3.009934 2.947980 2.850486 4.456394 4.306548 5.113878 2.196923 3.292095 5.468793 1.088723 3.474502 6.796771 2.645462 7.836705 7.230517 9.074419 8.549856 3.180154 9.370886 3.148036 4.631143 4.923781 4.510775 5.614260 6.003058 2.521878 4.070088 3.975424 5.751300 5.283093 3.266155 0.000000 10.999870 3.170794 4.236997 4.552699 4.749136 3.567142 2.837417 4.778296 4.266410 5.276791 2.175497 4.461869 6.051758 1.095978 2.759258 7.142911 4.372753 8.198206 7.361477 9.288602 8.550663 4.798498 9.427068 2.589418 4.607841 4.503762 4.699412 6.030943 5.936584 3.063063 5.301035 5.013178 6.549441 5.980399 4.066527 1.762419 0.000000 12.236681 4.128807 3.903403 3.697300 3.986554 4.239101 3.511185 5.658933 4.748526 5.942222 2.171407 4.576491 6.877451 1.094423 2.716622 8.135555 4.068760 9.068565 8.588697 10.268086 9.841545 3.709588 10.598928 3.762560 5.788315 5.096157 4.777604 6.463014 6.758293 2.482542 5.519232 4.951595 7.124430 6.855987 4.956466 1.766545 1.768659 0.000000 12.016764 5.295163 5.129743 4.706439 5.901496 4.835888 3.478984 5.862208 4.021442 5.534246 2.175627 5.324098 7.305247 2.683393 1.094377 8.338620 5.817148 9.013724 8.871998 10.087394 9.959081 5.207212 10.505429 3.725434 5.976404 3.925424 3.900726 6.070382 6.137610 2.508301 6.401017 5.258511 7.520618 7.630629 6.230258 3.700387 3.020890 2.436150 0.000000 10.689621 5.142137 5.112708 4.837058 6.470882 4.292164 2.814627 4.930982 2.683249 4.227411 2.199168 4.848528 6.393681 3.471882 1.092330 7.254774 6.095409 7.738290 7.881399 8.736080 8.863964 5.718596 9.239456 3.171141 5.110122 2.384522 2.526771 4.734664 4.701125 2.474762 5.893836 4.540086 6.568423 6.940721 6.035738 4.346976 3.795718 3.701174 1.764670 0.000000 10.674491 4.646049 5.411668 5.414443 6.520366 4.254419 2.759902 4.972759 3.311137 4.706034 2.181603 5.212507 6.497441 2.803492 1.096302 7.320136 6.099745 8.054091 7.657007 8.997712 8.640091 6.079741 9.248835 2.527015 4.813334 2.949785 3.664292 5.494047 5.096619 3.059514 6.205680 5.263318 6.928751 6.851420 5.604753 3.811519 2.612842 3.138294 1.769022 1.769962 0.000000 10.594013 2.748421 2.129214 3.232624 2.152242 3.359127 4.467821 4.554776 5.604377 5.644876 4.585336 2.834818 4.679507 4.073158 6.106421 6.119979 1.077426 7.169415 6.663246 8.480134 8.050778 3.154494 8.846414 4.941852 5.021855 6.553324 5.750306 5.780114 6.613478 4.464587 2.736942 3.820651 4.702272 4.086240 2.479112 3.023330 4.605357 4.659671 6.487226 6.713556 6.526336 0.000000 4.876948 5.833127 6.353734 7.173194 8.431825 4.898757 5.679528 3.583106 4.900021 3.389187 7.050104 4.937586 2.739062 8.042835 7.867675 2.152020 7.232423 1.084512 3.388833 2.142784 3.873057 8.329739 3.376792 6.030784 4.153873 5.463551 5.204161 2.882651 3.254255 7.021355 4.526103 4.669036 2.410176 3.643334 5.613857 7.822925 8.321045 8.994078 8.864802 7.542899 8.084515 7.106907 0.000000 4.876434 4.200574 6.480561 7.707383 8.072104 4.357427 5.258980 3.255499 5.477388 4.371130 6.701595 5.315930 2.726453 7.015222 7.606988 2.153188 6.765573 3.388584 1.084943 3.872812 2.141790 8.510205 3.377178 4.903471 2.700943 5.884296 6.374653 4.917582 4.247678 7.217672 4.956828 5.850346 3.735257 2.549590 3.822041 6.698395 6.780615 8.108129 8.604711 7.802152 7.362656 6.162939 4.289729 0.000000 2.872694 7.752657 8.728073 9.582697 10.794003 6.969691 7.584985 5.469561 6.714317 5.227046 9.048181 7.285782 4.692160 10.046465 9.663941 3.416383 9.550909 2.158515 3.870640 1.082755 3.406623 10.742632 2.152867 7.683575 5.644473 6.975436 7.164895 4.979826 4.622347 9.174244 6.885967 7.063824 4.708176 5.444719 7.518392 9.912391 10.147387 11.044222 10.721429 9.277584 9.688265 9.318138 2.473968 4.955555 0.000000 2.872385 6.610343 8.821187 9.990020 10.514752 6.600446 7.276200 5.261274 7.149098 5.913919 8.780183 7.548126 4.684838 9.243788 9.454331 3.417247 9.201601 3.871402 2.157551 3.406270 1.082841 10.883640 2.154015 6.834407 4.678983 7.312431 8.058547 6.380999 5.371564 9.326822 7.176831 7.896634 5.506757 4.780516 6.291659 9.050233 8.926542 10.335214 10.508744 9.491956 9.095433 8.617989 4.955879 2.473711 4.298465 0.000000 13.487952 5.636248 3.136859 2.100057 2.153931 5.441662 5.561178 6.867624 6.350418 7.119759 4.613536 4.499190 7.488065 4.350854 5.629856 8.976382 3.141103 9.668744 9.844306 11.048338 11.202421 1.078943 11.731295 6.401405 7.544941 7.151135 5.839821 7.024781 8.188125 3.813215 5.088310 4.632669 7.174485 7.404669 5.977491 3.917164 5.390221 4.023358 5.392058 6.068053 6.523178 4.168242 9.240376 9.563853 11.665925 11.924563 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5690279 0.0951925 0.0891121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.73D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 667 666 666 667 667 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39223487977 -1400.39223488 1 1.395092261435e+03 -7.427120403866e+03 2.557051477072e+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. PT1179.900S Tue Aug 31 11:22:30 2021 GINC-DEPAZ06 PAULAPLA 31-Aug-2021 0 Wavefunction ipconazole_RRSCONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3922349 RMSD=5.272e-09 Dipole=1.0937443,0.4275008,-0.5918645 Quadrupole=-4.5155851,-11.2374439,15.753029,-22.3507664,3.5494683,1.6591904 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2839006672 4.550822562 -0.0400777307 0 -0.8312418026 -1.4002612087 1.6563072224 0 -1.7981791354 -3.0585594902 -0.5275386655 0 -2.922647015 -3.3115234689 -1.2524680547 0 -2.5721312401 -4.958385622 0.2559240217 0 -1.0383237468 -0.7944512357 0.3719012978 0 -2.335299276 0.0614314958 0.412591356 0 0.026456965 0.3075120869 0.0901738931 0 -2.1485957276 1.0480670504 -0.7670882022 0 -0.6216664861 1.1912567433 -0.9885802013 0 -3.7178513552 -0.6173959819 0.4284291194 0 -0.9699804023 -1.8724596392 -0.7370752436 0 1.4561274666 -0.1596554852 -0.2309692619 0 -3.91877007 -1.5609708724 1.6216800927 0 -4.8289295302 0.4459219952 0.4367305643 0 2.4352582133 0.9907055959 -0.1923370239 0 -1.6080843116 -4.0498510347 0.3581044998 0 2.8506358677 1.6269294638 -1.366398421 0 2.9143084524 1.4755727721 1.030632881 0 3.7207913734 2.7167217381 -1.3318787657 0 3.7848216215 2.5617740377 1.0891034299 0 -3.3507737587 -4.4518056569 -0.7399943151 0 4.176117468 3.1699284244 -0.0994955099 0 -2.2472421744 0.6286205388 1.348992842 0 0.0709438185 0.8743426487 1.0268881797 0 -2.623124333 2.0057927872 -0.551492114 0 -2.6325074021 0.6477213287 -1.663176332 0 -0.337216158 0.8344690145 -1.9829647177 0 -0.2797425603 2.2248476534 -0.912325662 0 -3.8211587401 -1.1972862981 -0.4922307034 0 0.0560118097 -2.2315813769 -0.8109653764 0 -1.249380818 -1.4532921297 -1.7016621578 0 1.4870536911 -0.6220729665 -1.2206270912 0 1.7667628555 -0.9184726829 0.4959101842 0 0.0386935486 -1.8203976608 1.6681849048 0 -3.1821758121 -2.362139205 1.6512914242 0 -3.8436287187 -1.0079094163 2.5648898722 0 -4.9131357648 -2.0163523953 1.5813486412 0 -5.8121379786 -0.0314867503 0.4918856714 0 -4.8141451906 1.0692962148 -0.4601370662 0 -4.7286925627 1.1045172671 1.307409718 0 -0.7696610602 -4.0766526218 1.034251516 0 2.4917276486 1.2697403421 -2.3254432475 0 2.604724252 0.9977052994 1.9541599883 0 4.0366514369 3.2004588753 -2.2476235095 0 4.1523742834 2.9255475911 2.0404804044 0 -4.2432234941 -4.9375459587 -1.1029113272 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/CONF72/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 CONF72 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 2074.6355564805 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 -0.0587633797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.699890 0.000000 10.406544 2.907594 0.000000 11.429514 4.060526 1.361595 0.000000 12.338148 4.201431 2.195941 2.260589 0.000000 8.289282 1.435126 2.551972 3.539054 4.438960 0.000000 8.855041 2.438353 3.302527 3.807128 5.027842 1.554457 0.000000 6.757467 2.470812 3.878312 4.857707 5.874505 1.558028 2.396331 0.000000 8.248627 3.688167 4.128505 4.454299 6.107652 2.434107 1.549178 2.452381 0.000000 6.860180 3.708816 4.433698 5.063514 6.570480 2.442857 2.485221 1.537784 1.549540 0.000000 10.390453 3.233122 3.249353 3.273544 4.492953 2.685966 1.540295 3.871656 2.581781 3.855580 0.000000 8.991962 2.443461 1.461729 2.479807 3.616058 1.548096 2.631685 2.535647 3.149526 3.093693 3.237959 0.000000 6.072635 3.214494 4.368307 5.491029 6.284246 2.643616 3.852008 1.537965 3.839277 2.591557 5.235875 3.012614 0.000000 11.171598 3.091902 3.370285 3.509619 3.901430 3.232100 2.569332 4.626182 3.955605 5.025844 1.534454 3.788946 5.855384 0.000000 10.924600 4.569165 4.732510 4.539350 5.859383 3.988912 2.523214 4.869706 2.999325 4.504231 1.537924 4.652333 6.349369 2.502022 0.000000 4.562059 4.450194 5.867785 6.952712 7.788875 3.946001 4.897725 2.519700 4.620102 3.165282 6.390000 4.482199 1.511132 7.083459 7.311699 0.000000 11.028581 3.051088 1.342817 2.206161 1.328632 3.304912 4.175459 4.661558 5.248522 5.500526 4.029617 2.519450 4.986985 3.623592 5.531004 6.485277 0.000000 4.028530 5.644188 6.653493 7.598164 8.683588 4.899875 5.701711 3.440705 5.068192 3.519864 7.169618 5.219088 2.534904 8.057058 7.976326 1.398478 7.421586 0.000000 4.027226 4.763511 6.722633 7.886627 8.490996 4.605457 5.471760 3.254000 5.389579 4.081810 6.980595 5.424188 2.528221 7.500726 7.833941 1.400086 7.171795 2.402649 0.000000 2.734225 6.826405 8.028691 8.971138 10.051332 6.154704 6.838858 4.634073 6.128059 4.615391 8.339570 6.589212 3.822859 9.240404 9.021210 2.435217 8.777213 1.394994 2.787889 0.000000 2.734703 6.109622 8.085269 9.217848 9.882198 5.919574 6.645695 4.494982 6.398609 5.060852 8.175189 6.753184 3.817275 8.753627 8.893769 2.435501 8.563374 2.788571 1.393214 2.426780 0.000000 12.493790 4.626254 2.096860 1.321425 1.361896 4.467659 4.767489 5.894571 5.629793 6.273275 4.025252 3.510158 6.464361 3.775851 5.249511 7.962350 2.098656 8.706370 8.804555 10.086880 10.171166 0.000000 1.771322 7.003080 8.641152 9.681478 10.570462 6.567261 7.233501 5.044709 6.704474 5.265391 8.771390 7.232877 4.301367 9.532631 9.423302 2.790739 9.262376 2.396412 2.395870 1.389779 1.391306 10.731037 0.000000 8.604144 2.493163 4.161529 4.769539 5.702192 2.107445 1.098319 2.618672 2.159506 2.902293 2.136044 3.498354 4.102756 2.768154 2.744214 4.942936 4.824778 5.861598 5.240256 6.867653 6.339591 5.602890 7.058039 0.000000 6.467599 2.526644 4.623590 5.628368 6.449880 2.108164 2.613081 1.095769 2.859176 2.154590 4.115630 3.426370 2.137777 4.711937 4.953846 2.662712 5.245388 3.744449 2.906237 4.720120 4.079728 6.572509 4.836414 2.353320 0.000000 8.322245 4.436939 5.131157 5.371679 7.011013 3.347479 2.189256 3.211880 1.090366 2.204620 3.006625 4.219972 4.629492 4.373006 2.876692 5.171714 6.207133 5.547041 5.783374 6.431150 6.637955 6.501199 6.912973 2.376917 3.321064 0.000000 8.974306 4.296250 3.965135 3.991050 5.925793 2.960207 2.177356 3.203135 1.094267 2.189519 2.674567 3.158001 4.406814 4.162100 3.045423 5.288029 5.215573 5.577794 6.221665 6.689912 7.240218 5.231954 7.427247 3.036768 3.820530 1.755075 0.000000 7.013063 4.299114 4.405491 4.940378 6.600351 2.947936 3.213816 2.169757 2.192048 1.094080 4.399026 3.046325 2.697008 5.617751 5.116775 3.304145 5.563479 3.342237 4.479419 4.520422 5.423318 6.210572 5.419595 3.846104 3.037663 2.940491 2.324973 0.000000 6.093037 4.476990 5.510726 6.144269 7.630118 3.367618 3.265132 2.185163 2.213260 1.091346 4.657957 4.158734 3.027102 5.830620 5.067507 3.068016 6.538374 3.219155 3.812934 4.052436 4.543118 7.351097 4.626938 3.395962 2.389015 2.381097 2.930291 1.755769 0.000000 10.777166 3.687413 2.749187 2.419769 4.033072 2.941627 2.147289 4.172261 2.813294 4.023463 1.092959 2.940242 5.384671 2.147187 2.139791 6.634757 3.709164 7.297480 7.404715 8.538471 8.630301 3.297658 9.120484 3.033357 4.663457 3.420309 2.487581 4.299788 4.942581 0.000000 8.598028 2.750590 2.049938 3.199001 3.934571 2.159187 3.531766 2.694424 3.952001 3.493797 4.287626 1.089536 2.567021 4.708118 5.708627 4.052980 2.728011 4.796513 5.030342 6.179617 6.363218 4.067016 6.830649 4.260417 3.608974 5.020004 4.030482 3.305885 4.470209 4.025396 0.000000 9.027404 3.384318 2.063160 2.540594 4.226996 2.185928 2.818452 2.817600 2.817590 2.810009 3.365911 1.088207 3.340091 4.264017 4.581802 4.672018 3.333680 5.139096 5.777542 6.498336 7.018000 3.785729 7.305966 3.825779 3.821796 3.895553 2.515706 2.478916 3.884838 2.853472 1.761569 0.000000 6.524461 3.775821 4.148445 5.165232 6.120522 2.990550 4.212477 2.171559 4.026538 2.790826 5.459894 2.798983 1.092799 6.179253 6.616577 2.134837 4.880772 2.634126 3.391953 4.018645 4.555379 6.188896 4.781974 4.702355 3.048926 4.924123 4.333476 2.455735 3.364755 5.388743 2.192309 2.900068 0.000000 6.524625 2.885874 4.282082 5.547439 5.933337 2.810564 4.218302 2.167101 4.559877 3.515575 5.493286 3.149620 1.095742 5.831419 6.735594 2.136711 4.605878 3.334973 2.708181 4.513721 4.066517 6.340432 4.782732 4.385600 2.524268 5.377684 5.144725 3.693826 4.006467 5.681463 2.521675 3.769944 1.764253 0.000000 8.427503 0.966149 3.119030 4.418507 4.319474 1.973039 3.279274 2.649201 4.352342 4.069956 4.134711 2.608718 2.893781 3.966230 5.508760 4.136105 3.065722 5.385144 4.420300 6.568385 5.794156 4.920582 6.719102 3.365275 2.770185 5.162555 4.932027 4.529958 4.808788 4.467004 2.513077 3.626261 3.446587 2.274625 0.000000 11.060028 2.540103 2.673527 3.066024 3.009934 2.947980 2.850486 4.456394 4.306548 5.113878 2.196923 3.292095 5.468793 1.088723 3.474502 6.796771 2.645462 7.836705 7.230517 9.074419 8.549856 3.180154 9.370886 3.148036 4.631143 4.923781 4.510775 5.614260 6.003058 2.521878 4.070088 3.975424 5.751300 5.283093 3.266155 0.000000 10.999870 3.170794 4.236997 4.552699 4.749136 3.567142 2.837417 4.778296 4.266410 5.276791 2.175497 4.461869 6.051758 1.095978 2.759258 7.142911 4.372753 8.198206 7.361477 9.288602 8.550663 4.798498 9.427068 2.589418 4.607841 4.503762 4.699412 6.030943 5.936584 3.063063 5.301035 5.013178 6.549441 5.980399 4.066527 1.762419 0.000000 12.236681 4.128807 3.903403 3.697300 3.986554 4.239101 3.511185 5.658933 4.748526 5.942222 2.171407 4.576491 6.877451 1.094423 2.716622 8.135555 4.068760 9.068565 8.588697 10.268086 9.841545 3.709588 10.598928 3.762560 5.788315 5.096157 4.777604 6.463014 6.758293 2.482542 5.519232 4.951595 7.124430 6.855987 4.956466 1.766545 1.768659 0.000000 12.016764 5.295163 5.129743 4.706439 5.901496 4.835888 3.478984 5.862208 4.021442 5.534246 2.175627 5.324098 7.305247 2.683393 1.094377 8.338620 5.817148 9.013724 8.871998 10.087394 9.959081 5.207212 10.505429 3.725434 5.976404 3.925424 3.900726 6.070382 6.137610 2.508301 6.401017 5.258511 7.520618 7.630629 6.230258 3.700387 3.020890 2.436150 0.000000 10.689621 5.142137 5.112708 4.837058 6.470882 4.292164 2.814627 4.930982 2.683249 4.227411 2.199168 4.848528 6.393681 3.471882 1.092330 7.254774 6.095409 7.738290 7.881399 8.736080 8.863964 5.718596 9.239456 3.171141 5.110122 2.384522 2.526771 4.734664 4.701125 2.474762 5.893836 4.540086 6.568423 6.940721 6.035738 4.346976 3.795718 3.701174 1.764670 0.000000 10.674491 4.646049 5.411668 5.414443 6.520366 4.254419 2.759902 4.972759 3.311137 4.706034 2.181603 5.212507 6.497441 2.803492 1.096302 7.320136 6.099745 8.054091 7.657007 8.997712 8.640091 6.079741 9.248835 2.527015 4.813334 2.949785 3.664292 5.494047 5.096619 3.059514 6.205680 5.263318 6.928751 6.851420 5.604753 3.811519 2.612842 3.138294 1.769022 1.769962 0.000000 10.594013 2.748421 2.129214 3.232624 2.152242 3.359127 4.467821 4.554776 5.604377 5.644876 4.585336 2.834818 4.679507 4.073158 6.106421 6.119979 1.077426 7.169415 6.663246 8.480134 8.050778 3.154494 8.846414 4.941852 5.021855 6.553324 5.750306 5.780114 6.613478 4.464587 2.736942 3.820651 4.702272 4.086240 2.479112 3.023330 4.605357 4.659671 6.487226 6.713556 6.526336 0.000000 4.876948 5.833127 6.353734 7.173194 8.431825 4.898757 5.679528 3.583106 4.900021 3.389187 7.050104 4.937586 2.739062 8.042835 7.867675 2.152020 7.232423 1.084512 3.388833 2.142784 3.873057 8.329739 3.376792 6.030784 4.153873 5.463551 5.204161 2.882651 3.254255 7.021355 4.526103 4.669036 2.410176 3.643334 5.613857 7.822925 8.321045 8.994078 8.864802 7.542899 8.084515 7.106907 0.000000 4.876434 4.200574 6.480561 7.707383 8.072104 4.357427 5.258980 3.255499 5.477388 4.371130 6.701595 5.315930 2.726453 7.015222 7.606988 2.153188 6.765573 3.388584 1.084943 3.872812 2.141790 8.510205 3.377178 4.903471 2.700943 5.884296 6.374653 4.917582 4.247678 7.217672 4.956828 5.850346 3.735257 2.549590 3.822041 6.698395 6.780615 8.108129 8.604711 7.802152 7.362656 6.162939 4.289729 0.000000 2.872694 7.752657 8.728073 9.582697 10.794003 6.969691 7.584985 5.469561 6.714317 5.227046 9.048181 7.285782 4.692160 10.046465 9.663941 3.416383 9.550909 2.158515 3.870640 1.082755 3.406623 10.742632 2.152867 7.683575 5.644473 6.975436 7.164895 4.979826 4.622347 9.174244 6.885967 7.063824 4.708176 5.444719 7.518392 9.912391 10.147387 11.044222 10.721429 9.277584 9.688265 9.318138 2.473968 4.955555 0.000000 2.872385 6.610343 8.821187 9.990020 10.514752 6.600446 7.276200 5.261274 7.149098 5.913919 8.780183 7.548126 4.684838 9.243788 9.454331 3.417247 9.201601 3.871402 2.157551 3.406270 1.082841 10.883640 2.154015 6.834407 4.678983 7.312431 8.058547 6.380999 5.371564 9.326822 7.176831 7.896634 5.506757 4.780516 6.291659 9.050233 8.926542 10.335214 10.508744 9.491956 9.095433 8.617989 4.955879 2.473711 4.298465 0.000000 13.487952 5.636248 3.136859 2.100057 2.153931 5.441662 5.561178 6.867624 6.350418 7.119759 4.613536 4.499190 7.488065 4.350854 5.629856 8.976382 3.141103 9.668744 9.844306 11.048338 11.202421 1.078943 11.731295 6.401405 7.544941 7.151135 5.839821 7.024781 8.188125 3.813215 5.088310 4.632669 7.174485 7.404669 5.977491 3.917164 5.390221 4.023358 5.392058 6.068053 6.523178 4.168242 9.240376 9.563853 11.665925 11.924563 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5690279 0.0951925 0.0891121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.73D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 667 666 666 667 667 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39223487976 -1400.39223488 1 1.395092261435e+03 -7.427120403866e+03 2.557051477072e+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 5.0875 243.70 0.0086 0.000 88 90 -0.13354 88 91 0.31942 89 90 0.57265 89 91 0.20071 -1400.20527098 2 Singlet-A 5.5861 221.95 0.2560 0.000 88 90 -0.25078 89 90 -0.23759 89 91 0.60390 3 Singlet-A 5.8090 213.44 0.0013 0.000 89 93 0.56058 89 94 -0.35313 89 95 0.17521 4 Singlet-A 5.9731 207.57 0.0030 0.000 89 92 0.69722 5 Singlet-A 6.0630 204.49 0.0046 0.000 89 93 0.33086 89 94 0.59141 89 95 0.15594 6 Singlet-A 6.1883 200.35 0.0461 0.000 86 90 0.34582 87 90 0.51941 88 90 -0.24209 88 91 0.13676 7 Singlet-A 6.2819 197.37 0.0503 0.000 86 91 0.34060 87 91 0.52270 88 90 -0.12370 88 91 -0.27067 8 Singlet-A 6.3387 195.60 0.2554 0.000 86 90 0.10572 86 91 0.13128 87 90 -0.32071 87 91 0.16131 88 90 -0.17782 88 91 0.41365 89 90 -0.25249 89 91 -0.15614 9 Singlet-A 6.3546 195.11 0.0782 0.000 83 92 0.12938 84 92 0.50047 85 92 -0.33166 86 90 -0.12591 86 92 0.11216 87 92 0.22052 88 92 -0.10221 10 Singlet-A 6.3756 194.47 0.3126 0.000 84 92 0.18731 85 90 -0.11368 85 92 -0.17928 86 90 0.43736 86 92 -0.12859 87 91 0.12303 87 92 -0.20651 88 90 0.28705 88 92 0.11708 PT55694.700S Tue Aug 31 12:01:22 2021 GINC-DEPAZ06 PAULAPLA 31-Aug-2021 0 Electronic spectrum ipconazole_RRS CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3922349 RMSD=5.274e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2839006672 4.550822562 -0.0400777307 0 -0.8312418026 -1.4002612087 1.6563072224 0 -1.7981791354 -3.0585594902 -0.5275386655 0 -2.922647015 -3.3115234689 -1.2524680547 0 -2.5721312401 -4.958385622 0.2559240217 0 -1.0383237468 -0.7944512357 0.3719012978 0 -2.335299276 0.0614314958 0.412591356 0 0.026456965 0.3075120869 0.0901738931 0 -2.1485957276 1.0480670504 -0.7670882022 0 -0.6216664861 1.1912567433 -0.9885802013 0 -3.7178513552 -0.6173959819 0.4284291194 0 -0.9699804023 -1.8724596392 -0.7370752436 0 1.4561274666 -0.1596554852 -0.2309692619 0 -3.91877007 -1.5609708724 1.6216800927 0 -4.8289295302 0.4459219952 0.4367305643 0 2.4352582133 0.9907055959 -0.1923370239 0 -1.6080843116 -4.0498510347 0.3581044998 0 2.8506358677 1.6269294638 -1.366398421 0 2.9143084524 1.4755727721 1.030632881 0 3.7207913734 2.7167217381 -1.3318787657 0 3.7848216215 2.5617740377 1.0891034299 0 -3.3507737587 -4.4518056569 -0.7399943151 0 4.176117468 3.1699284244 -0.0994955099 0 -2.2472421744 0.6286205388 1.348992842 0 0.0709438185 0.8743426487 1.0268881797 0 -2.623124333 2.0057927872 -0.551492114 0 -2.6325074021 0.6477213287 -1.663176332 0 -0.337216158 0.8344690145 -1.9829647177 0 -0.2797425603 2.2248476534 -0.912325662 0 -3.8211587401 -1.1972862981 -0.4922307034 0 0.0560118097 -2.2315813769 -0.8109653764 0 -1.249380818 -1.4532921297 -1.7016621578 0 1.4870536911 -0.6220729665 -1.2206270912 0 1.7667628555 -0.9184726829 0.4959101842 0 0.0386935486 -1.8203976608 1.6681849048 0 -3.1821758121 -2.362139205 1.6512914242 0 -3.8436287187 -1.0079094163 2.5648898722 0 -4.9131357648 -2.0163523953 1.5813486412 0 -5.8121379786 -0.0314867503 0.4918856714 0 -4.8141451906 1.0692962148 -0.4601370662 0 -4.7286925627 1.1045172671 1.307409718 0 -0.7696610602 -4.0766526218 1.034251516 0 2.4917276486 1.2697403421 -2.3254432475 0 2.604724252 0.9977052994 1.9541599883 0 4.0366514369 3.2004588753 -2.2476235095 0 4.1523742834 2.9255475911 2.0404804044 0 -4.2432234941 -4.9375459587 -1.1029113272 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/CONF72/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 CONF72 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 2074.6355564805 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 -0.0587633797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.699890 0.000000 10.406544 2.907594 0.000000 11.429514 4.060526 1.361595 0.000000 12.338148 4.201431 2.195941 2.260589 0.000000 8.289282 1.435126 2.551972 3.539054 4.438960 0.000000 8.855041 2.438353 3.302527 3.807128 5.027842 1.554457 0.000000 6.757467 2.470812 3.878312 4.857707 5.874505 1.558028 2.396331 0.000000 8.248627 3.688167 4.128505 4.454299 6.107652 2.434107 1.549178 2.452381 0.000000 6.860180 3.708816 4.433698 5.063514 6.570480 2.442857 2.485221 1.537784 1.549540 0.000000 10.390453 3.233122 3.249353 3.273544 4.492953 2.685966 1.540295 3.871656 2.581781 3.855580 0.000000 8.991962 2.443461 1.461729 2.479807 3.616058 1.548096 2.631685 2.535647 3.149526 3.093693 3.237959 0.000000 6.072635 3.214494 4.368307 5.491029 6.284246 2.643616 3.852008 1.537965 3.839277 2.591557 5.235875 3.012614 0.000000 11.171598 3.091902 3.370285 3.509619 3.901430 3.232100 2.569332 4.626182 3.955605 5.025844 1.534454 3.788946 5.855384 0.000000 10.924600 4.569165 4.732510 4.539350 5.859383 3.988912 2.523214 4.869706 2.999325 4.504231 1.537924 4.652333 6.349369 2.502022 0.000000 4.562059 4.450194 5.867785 6.952712 7.788875 3.946001 4.897725 2.519700 4.620102 3.165282 6.390000 4.482199 1.511132 7.083459 7.311699 0.000000 11.028581 3.051088 1.342817 2.206161 1.328632 3.304912 4.175459 4.661558 5.248522 5.500526 4.029617 2.519450 4.986985 3.623592 5.531004 6.485277 0.000000 4.028530 5.644188 6.653493 7.598164 8.683588 4.899875 5.701711 3.440705 5.068192 3.519864 7.169618 5.219088 2.534904 8.057058 7.976326 1.398478 7.421586 0.000000 4.027226 4.763511 6.722633 7.886627 8.490996 4.605457 5.471760 3.254000 5.389579 4.081810 6.980595 5.424188 2.528221 7.500726 7.833941 1.400086 7.171795 2.402649 0.000000 2.734225 6.826405 8.028691 8.971138 10.051332 6.154704 6.838858 4.634073 6.128059 4.615391 8.339570 6.589212 3.822859 9.240404 9.021210 2.435217 8.777213 1.394994 2.787889 0.000000 2.734703 6.109622 8.085269 9.217848 9.882198 5.919574 6.645695 4.494982 6.398609 5.060852 8.175189 6.753184 3.817275 8.753627 8.893769 2.435501 8.563374 2.788571 1.393214 2.426780 0.000000 12.493790 4.626254 2.096860 1.321425 1.361896 4.467659 4.767489 5.894571 5.629793 6.273275 4.025252 3.510158 6.464361 3.775851 5.249511 7.962350 2.098656 8.706370 8.804555 10.086880 10.171166 0.000000 1.771322 7.003080 8.641152 9.681478 10.570462 6.567261 7.233501 5.044709 6.704474 5.265391 8.771390 7.232877 4.301367 9.532631 9.423302 2.790739 9.262376 2.396412 2.395870 1.389779 1.391306 10.731037 0.000000 8.604144 2.493163 4.161529 4.769539 5.702192 2.107445 1.098319 2.618672 2.159506 2.902293 2.136044 3.498354 4.102756 2.768154 2.744214 4.942936 4.824778 5.861598 5.240256 6.867653 6.339591 5.602890 7.058039 0.000000 6.467599 2.526644 4.623590 5.628368 6.449880 2.108164 2.613081 1.095769 2.859176 2.154590 4.115630 3.426370 2.137777 4.711937 4.953846 2.662712 5.245388 3.744449 2.906237 4.720120 4.079728 6.572509 4.836414 2.353320 0.000000 8.322245 4.436939 5.131157 5.371679 7.011013 3.347479 2.189256 3.211880 1.090366 2.204620 3.006625 4.219972 4.629492 4.373006 2.876692 5.171714 6.207133 5.547041 5.783374 6.431150 6.637955 6.501199 6.912973 2.376917 3.321064 0.000000 8.974306 4.296250 3.965135 3.991050 5.925793 2.960207 2.177356 3.203135 1.094267 2.189519 2.674567 3.158001 4.406814 4.162100 3.045423 5.288029 5.215573 5.577794 6.221665 6.689912 7.240218 5.231954 7.427247 3.036768 3.820530 1.755075 0.000000 7.013063 4.299114 4.405491 4.940378 6.600351 2.947936 3.213816 2.169757 2.192048 1.094080 4.399026 3.046325 2.697008 5.617751 5.116775 3.304145 5.563479 3.342237 4.479419 4.520422 5.423318 6.210572 5.419595 3.846104 3.037663 2.940491 2.324973 0.000000 6.093037 4.476990 5.510726 6.144269 7.630118 3.367618 3.265132 2.185163 2.213260 1.091346 4.657957 4.158734 3.027102 5.830620 5.067507 3.068016 6.538374 3.219155 3.812934 4.052436 4.543118 7.351097 4.626938 3.395962 2.389015 2.381097 2.930291 1.755769 0.000000 10.777166 3.687413 2.749187 2.419769 4.033072 2.941627 2.147289 4.172261 2.813294 4.023463 1.092959 2.940242 5.384671 2.147187 2.139791 6.634757 3.709164 7.297480 7.404715 8.538471 8.630301 3.297658 9.120484 3.033357 4.663457 3.420309 2.487581 4.299788 4.942581 0.000000 8.598028 2.750590 2.049938 3.199001 3.934571 2.159187 3.531766 2.694424 3.952001 3.493797 4.287626 1.089536 2.567021 4.708118 5.708627 4.052980 2.728011 4.796513 5.030342 6.179617 6.363218 4.067016 6.830649 4.260417 3.608974 5.020004 4.030482 3.305885 4.470209 4.025396 0.000000 9.027404 3.384318 2.063160 2.540594 4.226996 2.185928 2.818452 2.817600 2.817590 2.810009 3.365911 1.088207 3.340091 4.264017 4.581802 4.672018 3.333680 5.139096 5.777542 6.498336 7.018000 3.785729 7.305966 3.825779 3.821796 3.895553 2.515706 2.478916 3.884838 2.853472 1.761569 0.000000 6.524461 3.775821 4.148445 5.165232 6.120522 2.990550 4.212477 2.171559 4.026538 2.790826 5.459894 2.798983 1.092799 6.179253 6.616577 2.134837 4.880772 2.634126 3.391953 4.018645 4.555379 6.188896 4.781974 4.702355 3.048926 4.924123 4.333476 2.455735 3.364755 5.388743 2.192309 2.900068 0.000000 6.524625 2.885874 4.282082 5.547439 5.933337 2.810564 4.218302 2.167101 4.559877 3.515575 5.493286 3.149620 1.095742 5.831419 6.735594 2.136711 4.605878 3.334973 2.708181 4.513721 4.066517 6.340432 4.782732 4.385600 2.524268 5.377684 5.144725 3.693826 4.006467 5.681463 2.521675 3.769944 1.764253 0.000000 8.427503 0.966149 3.119030 4.418507 4.319474 1.973039 3.279274 2.649201 4.352342 4.069956 4.134711 2.608718 2.893781 3.966230 5.508760 4.136105 3.065722 5.385144 4.420300 6.568385 5.794156 4.920582 6.719102 3.365275 2.770185 5.162555 4.932027 4.529958 4.808788 4.467004 2.513077 3.626261 3.446587 2.274625 0.000000 11.060028 2.540103 2.673527 3.066024 3.009934 2.947980 2.850486 4.456394 4.306548 5.113878 2.196923 3.292095 5.468793 1.088723 3.474502 6.796771 2.645462 7.836705 7.230517 9.074419 8.549856 3.180154 9.370886 3.148036 4.631143 4.923781 4.510775 5.614260 6.003058 2.521878 4.070088 3.975424 5.751300 5.283093 3.266155 0.000000 10.999870 3.170794 4.236997 4.552699 4.749136 3.567142 2.837417 4.778296 4.266410 5.276791 2.175497 4.461869 6.051758 1.095978 2.759258 7.142911 4.372753 8.198206 7.361477 9.288602 8.550663 4.798498 9.427068 2.589418 4.607841 4.503762 4.699412 6.030943 5.936584 3.063063 5.301035 5.013178 6.549441 5.980399 4.066527 1.762419 0.000000 12.236681 4.128807 3.903403 3.697300 3.986554 4.239101 3.511185 5.658933 4.748526 5.942222 2.171407 4.576491 6.877451 1.094423 2.716622 8.135555 4.068760 9.068565 8.588697 10.268086 9.841545 3.709588 10.598928 3.762560 5.788315 5.096157 4.777604 6.463014 6.758293 2.482542 5.519232 4.951595 7.124430 6.855987 4.956466 1.766545 1.768659 0.000000 12.016764 5.295163 5.129743 4.706439 5.901496 4.835888 3.478984 5.862208 4.021442 5.534246 2.175627 5.324098 7.305247 2.683393 1.094377 8.338620 5.817148 9.013724 8.871998 10.087394 9.959081 5.207212 10.505429 3.725434 5.976404 3.925424 3.900726 6.070382 6.137610 2.508301 6.401017 5.258511 7.520618 7.630629 6.230258 3.700387 3.020890 2.436150 0.000000 10.689621 5.142137 5.112708 4.837058 6.470882 4.292164 2.814627 4.930982 2.683249 4.227411 2.199168 4.848528 6.393681 3.471882 1.092330 7.254774 6.095409 7.738290 7.881399 8.736080 8.863964 5.718596 9.239456 3.171141 5.110122 2.384522 2.526771 4.734664 4.701125 2.474762 5.893836 4.540086 6.568423 6.940721 6.035738 4.346976 3.795718 3.701174 1.764670 0.000000 10.674491 4.646049 5.411668 5.414443 6.520366 4.254419 2.759902 4.972759 3.311137 4.706034 2.181603 5.212507 6.497441 2.803492 1.096302 7.320136 6.099745 8.054091 7.657007 8.997712 8.640091 6.079741 9.248835 2.527015 4.813334 2.949785 3.664292 5.494047 5.096619 3.059514 6.205680 5.263318 6.928751 6.851420 5.604753 3.811519 2.612842 3.138294 1.769022 1.769962 0.000000 10.594013 2.748421 2.129214 3.232624 2.152242 3.359127 4.467821 4.554776 5.604377 5.644876 4.585336 2.834818 4.679507 4.073158 6.106421 6.119979 1.077426 7.169415 6.663246 8.480134 8.050778 3.154494 8.846414 4.941852 5.021855 6.553324 5.750306 5.780114 6.613478 4.464587 2.736942 3.820651 4.702272 4.086240 2.479112 3.023330 4.605357 4.659671 6.487226 6.713556 6.526336 0.000000 4.876948 5.833127 6.353734 7.173194 8.431825 4.898757 5.679528 3.583106 4.900021 3.389187 7.050104 4.937586 2.739062 8.042835 7.867675 2.152020 7.232423 1.084512 3.388833 2.142784 3.873057 8.329739 3.376792 6.030784 4.153873 5.463551 5.204161 2.882651 3.254255 7.021355 4.526103 4.669036 2.410176 3.643334 5.613857 7.822925 8.321045 8.994078 8.864802 7.542899 8.084515 7.106907 0.000000 4.876434 4.200574 6.480561 7.707383 8.072104 4.357427 5.258980 3.255499 5.477388 4.371130 6.701595 5.315930 2.726453 7.015222 7.606988 2.153188 6.765573 3.388584 1.084943 3.872812 2.141790 8.510205 3.377178 4.903471 2.700943 5.884296 6.374653 4.917582 4.247678 7.217672 4.956828 5.850346 3.735257 2.549590 3.822041 6.698395 6.780615 8.108129 8.604711 7.802152 7.362656 6.162939 4.289729 0.000000 2.872694 7.752657 8.728073 9.582697 10.794003 6.969691 7.584985 5.469561 6.714317 5.227046 9.048181 7.285782 4.692160 10.046465 9.663941 3.416383 9.550909 2.158515 3.870640 1.082755 3.406623 10.742632 2.152867 7.683575 5.644473 6.975436 7.164895 4.979826 4.622347 9.174244 6.885967 7.063824 4.708176 5.444719 7.518392 9.912391 10.147387 11.044222 10.721429 9.277584 9.688265 9.318138 2.473968 4.955555 0.000000 2.872385 6.610343 8.821187 9.990020 10.514752 6.600446 7.276200 5.261274 7.149098 5.913919 8.780183 7.548126 4.684838 9.243788 9.454331 3.417247 9.201601 3.871402 2.157551 3.406270 1.082841 10.883640 2.154015 6.834407 4.678983 7.312431 8.058547 6.380999 5.371564 9.326822 7.176831 7.896634 5.506757 4.780516 6.291659 9.050233 8.926542 10.335214 10.508744 9.491956 9.095433 8.617989 4.955879 2.473711 4.298465 0.000000 13.487952 5.636248 3.136859 2.100057 2.153931 5.441662 5.561178 6.867624 6.350418 7.119759 4.613536 4.499190 7.488065 4.350854 5.629856 8.976382 3.141103 9.668744 9.844306 11.048338 11.202421 1.078943 11.731295 6.401405 7.544941 7.151135 5.839821 7.024781 8.188125 3.813215 5.088310 4.632669 7.174485 7.404669 5.977491 3.917164 5.390221 4.023358 5.392058 6.068053 6.523178 4.168242 9.240376 9.563853 11.665925 11.924563 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5690279 0.0951925 0.0891121 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= 1.27D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.57D-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= 1224 1224 1224 1224 1224 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39854474583 -1400.45641069036 -0.057865944528 -1400.45638146050 0.000029229859 -1400.45668277547 -0.000301314969 -1400.45670953029 -0.000026754823 -1400.45671321828 -0.000003687986 -1400.45671348755 -0.000000269270 -1400.45671351290 -0.000000025350 -1400.45671351635 -0.000000003452 -1400.45671351650 -0.000000000147 -1400.45671351667 -0.000000000177 -1400.45671351663 0.000000000043 -1400.45671352 12 1.394815041564e+03 -7.427201290586e+03 2.557345105027e+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. PT47421.900S Tue Aug 31 12:34:26 2021 GINC-DEPAZ06 PAULAPLA 31-Aug-2021 0 Single Point ipconazole_RRS CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4567135 RMSD=2.979e-09 Dipole=1.0685849,0.4025528,-0.562711 Quadrupole=-4.5776702,-11.1878745,15.7655448,-22.35855,3.4336705,1.6000311 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2839006672 4.550822562 -0.0400777307 0 -0.8312418026 -1.4002612087 1.6563072224 0 -1.7981791354 -3.0585594902 -0.5275386655 0 -2.922647015 -3.3115234689 -1.2524680547 0 -2.5721312401 -4.958385622 0.2559240217 0 -1.0383237468 -0.7944512357 0.3719012978 0 -2.335299276 0.0614314958 0.412591356 0 0.026456965 0.3075120869 0.0901738931 0 -2.1485957276 1.0480670504 -0.7670882022 0 -0.6216664861 1.1912567433 -0.9885802013 0 -3.7178513552 -0.6173959819 0.4284291194 0 -0.9699804023 -1.8724596392 -0.7370752436 0 1.4561274666 -0.1596554852 -0.2309692619 0 -3.91877007 -1.5609708724 1.6216800927 0 -4.8289295302 0.4459219952 0.4367305643 0 2.4352582133 0.9907055959 -0.1923370239 0 -1.6080843116 -4.0498510347 0.3581044998 0 2.8506358677 1.6269294638 -1.366398421 0 2.9143084524 1.4755727721 1.030632881 0 3.7207913734 2.7167217381 -1.3318787657 0 3.7848216215 2.5617740377 1.0891034299 0 -3.3507737587 -4.4518056569 -0.7399943151 0 4.176117468 3.1699284244 -0.0994955099 0 -2.2472421744 0.6286205388 1.348992842 0 0.0709438185 0.8743426487 1.0268881797 0 -2.623124333 2.0057927872 -0.551492114 0 -2.6325074021 0.6477213287 -1.663176332 0 -0.337216158 0.8344690145 -1.9829647177 0 -0.2797425603 2.2248476534 -0.912325662 0 -3.8211587401 -1.1972862981 -0.4922307034 0 0.0560118097 -2.2315813769 -0.8109653764 0 -1.249380818 -1.4532921297 -1.7016621578 0 1.4870536911 -0.6220729665 -1.2206270912 0 1.7667628555 -0.9184726829 0.4959101842 0 0.0386935486 -1.8203976608 1.6681849048 0 -3.1821758121 -2.362139205 1.6512914242 0 -3.8436287187 -1.0079094163 2.5648898722 0 -4.9131357648 -2.0163523953 1.5813486412 0 -5.8121379786 -0.0314867503 0.4918856714 0 -4.8141451906 1.0692962148 -0.4601370662 0 -4.7286925627 1.1045172671 1.307409718 0 -0.7696610602 -4.0766526218 1.034251516 0 2.4917276486 1.2697403421 -2.3254432475 0 2.604724252 0.9977052994 1.9541599883 0 4.0366514369 3.2004588753 -2.2476235095 0 4.1523742834 2.9255475911 2.0404804044 0 -4.2432234941 -4.9375459587 -1.1029113272