Gaussian 16 GINC-DEPAZ03 PAULAPLA Optimization ipconazole_RRS CONF21 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-2616141/Gau-8179.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616141/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRS/water/CONF21/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 CONF21 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 1.7355 1.4072 0.9632 1.3378 1.4507 1.3328 1.3089 1.3128 1.3449 1.5559 1.5444 1.5308 1.5391 1.5323 1.0996 1.5267 1.5246 1.099 1.5403 1.0894 1.093 1.0933 1.0902 1.526 1.528 1.0966 1.0878 1.09 1.5054 1.0955 1.0909 1.0883 1.0925 1.0917 1.0932 1.0914 1.0903 1.3899 1.3947 1.0768 1.3878 1.0824 1.3857 1.0834 1.3834 1.0816 1.3868 1.0815 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 108.595 121.5978 109.3965 128.5105 102.5795 102.0021 114.0433 112.9401 106.208 100.0223 108.5816 115.1627 103.7259 119.4224 104.8778 113.4193 108.0285 106.6519 103.6745 120.3277 104.7467 113.1047 106.6605 107.3384 106.2816 111.1652 110.4583 111.715 110.9378 106.3525 105.1858 110.3069 111.2544 111.141 112.6532 106.3775 113.5196 109.6769 108.8266 109.1595 108.4373 107.0093 116.6464 106.4566 106.5792 110.8576 109.2209 106.5469 115.7263 106.5833 110.5218 108.2782 109.6763 105.4895 113.1502 110.9892 110.2578 107.4948 107.2971 107.4064 110.9716 110.7939 112.5057 107.4722 107.6674 107.2039 120.5924 121.6155 117.766 110.7263 123.3267 125.9279 121.7394 119.6806 118.5796 121.4895 120.3121 118.1982 119.0262 120.1423 120.8313 119.1727 120.1568 120.6704 115.2897 121.4608 123.2471 119.6593 119.555 120.785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -66.705 46.6081 173.7537 -173.0051 -0.4322 -117.9522 6.3522 119.7922 71.0121 -164.6834 -51.2434 -0.0253 -178.5191 171.8861 -6.6077 0.7731 -179.7719 0.4573 178.9031 -0.7878 179.768 162.2673 -70.3251 49.0307 41.453 168.8606 -71.7836 -79.5403 47.8673 167.2231 -166.6338 65.7605 -54.9703 -45.0281 -172.6337 66.6355 71.1104 -56.4953 -177.2261 -52.5324 -174.5623 68.3339 -175.5806 62.3895 -54.7143 73.2714 -48.7586 -165.8624 -22.9408 -144.7041 97.4772 -154.0031 84.2336 -33.5851 88.0029 -33.7605 -151.5791 56.4754 178.8714 -64.3753 179.2376 -58.3665 58.3868 -61.9731 60.4228 177.1761 31.5024 -88.4264 153.7643 163.4765 43.5478 -74.2616 -78.7565 161.3147 43.5054 -62.6894 176.864 62.7218 174.1251 53.6784 -60.4638 56.7551 -63.6916 -177.8338 -5.0946 114.2798 -126.4474 116.3176 -124.308 -5.0351 -125.2021 -5.8277 113.4451 -63.5512 57.3939 176.2837 173.767 -65.2878 53.602 57.5184 178.4635 -62.6467 -59.4962 -178.8039 61.2093 65.4571 -53.8506 -173.8374 -177.3869 63.3054 -56.6814 132.0845 -49.8171 -108.3911 69.7073 6.2417 -175.6599 179.6499 -0.1224 1.48 -178.2923 -179.6242 0.2385 -1.4741 178.3886 -0.3901 179.4427 179.3846 -0.7826 0.3819 -179.6827 -179.4836 0.4518 179.5614 -0.7622 -0.2703 179.4062 -179.558 0.7652 0.5069 -179.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2187.4732899625 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= 1.39D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.95D-07 NBFU= 655 Berny optimization. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00292 0.00394 0.00419 0.00491 0.00536 0.00705 0.00923 0.01275 0.01283 0.01663 0.01724 0.02148 0.02195 0.02222 0.02255 0.02270 0.02275 0.02280 0.02288 0.02308 0.02334 0.02647 0.02677 0.03129 0.03445 0.03615 0.03716 0.03934 0.04181 0.04338 0.04503 0.04815 0.04949 0.05229 0.05265 0.05384 0.05402 0.05418 0.05450 0.05557 0.05636 0.05698 0.05892 0.05985 0.06607 0.06802 0.07141 0.07280 0.07303 0.08061 0.09796 0.10245 0.10665 0.10939 0.13091 0.13459 0.14647 0.15682 0.15897 0.15997 0.15999 0.16000 0.16000 0.16002 0.16004 0.16011 0.16014 0.16072 0.16108 0.16277 0.17042 0.17864 0.18232 0.20599 0.20630 0.21606 0.22011 0.23084 0.23240 0.23604 0.23756 0.24648 0.25007 0.25183 0.26035 0.27181 0.28029 0.28664 0.28872 0.29211 0.29480 0.30234 0.30288 0.31052 0.31397 0.33619 0.33755 0.34060 0.34172 0.34253 0.34452 0.34461 0.34505 0.34566 0.34626 0.34668 0.34816 0.34847 0.34884 0.34978 0.35070 0.35233 0.35365 0.35679 0.35797 0.35807 0.36152 0.36325 0.36658 0.38177 0.41529 0.43194 0.43593 0.47169 0.47607 0.48159 0.49218 0.50153 0.53119 0.54834 0.55884 0.60097 0.63124 0.77040 -3.83718169e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 0.00010 0.00010 0.00012 0.00010 0.00010 0.00011 0.00007 0.00007 0.00008 0.00018 0.00019 0.00022 0.00024 0.00016 0.00017 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 3.34783 2.71161 1.82505 2.57539 2.76796 2.53726 2.49893 2.51132 2.57224 2.96137 2.93519 2.90472 2.93134 2.91264 2.07555 2.89985 2.89928 2.07354 2.92962 2.06135 2.06700 2.06815 2.06355 2.90056 2.90530 2.07330 2.05466 2.05653 2.86122 2.07317 2.06017 2.06091 2.07036 2.06852 2.07128 2.06784 2.06443 2.63993 2.64893 2.03534 2.63634 2.04659 2.63145 2.04907 2.62405 2.04624 2.62998 2.04624 2.03882 1.88899 2.12881 1.90754 2.23962 1.79411 1.79064 1.97608 1.95924 1.84980 1.74927 1.90054 2.03155 1.80895 2.08510 1.81518 1.98289 1.89447 1.86456 1.80715 2.10402 1.81172 1.98346 1.86827 1.87094 1.85714 1.93546 1.91962 1.95257 1.93418 1.86578 1.83445 1.91696 1.93864 1.93617 1.96982 1.86853 1.97634 1.91853 1.89140 1.90865 1.89337 1.87247 2.04121 1.85949 1.85238 1.92641 1.89500 1.88264 2.01584 1.85518 1.92851 1.88647 1.91579 1.85368 1.96512 1.92926 1.92358 1.87767 1.88432 1.88110 1.92909 1.92856 1.95904 1.88069 1.88386 1.87993 2.10842 2.11590 2.05869 1.92972 2.14284 2.21053 2.12286 2.08689 2.07343 2.11995 2.09435 2.06889 2.07237 2.10466 2.10615 2.07409 2.10531 2.10379 2.00269 2.12484 2.15564 2.08361 2.08139 2.11818 -1.20056 0.76470 3.00039 -3.03165 -0.00881 -2.00628 0.15705 2.16029 1.27832 -2.84153 -0.83829 0.00253 -3.12563 3.01567 -0.11250 0.01255 -3.13490 0.00476 3.13228 -0.01115 3.13641 2.80181 -1.25380 0.82184 0.71181 2.93939 -1.26816 -1.42856 0.79902 2.87466 -2.89317 1.14896 -0.94376 -0.79100 -3.03205 1.15841 1.25429 -0.98677 -3.07949 -0.97929 -3.10817 1.11481 -3.11051 1.04380 -1.01640 1.21276 -0.91611 -2.97631 -0.37729 -2.50446 1.71867 -2.66702 1.48899 -0.57106 1.54475 -0.58243 -2.64247 0.98519 3.12561 -1.11624 3.12964 -1.01312 1.02821 -1.06504 1.07538 3.11671 0.56741 -1.51638 2.70307 2.88080 0.79701 -1.26672 -1.34026 2.85914 0.79540 -1.15544 3.03591 1.03198 2.96830 0.87647 -1.12746 0.90771 -1.18412 3.09514 -0.11358 1.95734 -2.22895 2.00269 -2.20957 -0.11268 -2.20009 -0.12917 1.96773 -1.08808 1.01244 3.09008 3.04921 -1.13345 0.94419 1.01224 3.11276 -1.09279 -1.04637 -3.12655 1.05782 1.13353 -0.94665 -3.04547 -3.09949 1.10351 -0.99531 2.23858 -0.92353 -1.96998 1.15109 0.04463 -3.11748 3.14138 -0.00116 0.01965 -3.12289 3.14130 0.00322 -0.02024 3.12486 -0.00397 3.13271 3.13856 -0.00795 0.00516 -3.13715 -3.13989 0.00099 3.13361 -0.01196 -0.00307 3.13455 -3.13420 0.01137 0.00811 -3.12951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.000721 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.867779e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7716 1.4349 0.9658 1.3628 1.4647 1.3427 1.3224 1.329 1.3612 1.5671 1.5532 1.5371 1.5512 1.5413 1.0983 1.5345 1.5342 1.0973 1.5503 1.0908 1.0938 1.0944 1.092 1.5349 1.5374 1.0971 1.0873 1.0883 1.5141 1.0971 1.0902 1.0906 1.0956 1.0946 1.0961 1.0943 1.0925 1.397 1.4018 1.0771 1.3951 1.083 1.3925 1.0843 1.3886 1.0828 1.3917 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.2306 121.9686 109.2955 128.3244 102.7941 102.597 113.2226 112.2552 105.9868 100.227 108.8925 116.3977 103.6471 119.4654 104.0032 113.6106 108.5448 106.8322 103.5409 120.5565 103.8036 113.642 107.0444 107.1945 106.4058 110.8903 109.9875 111.8736 110.8225 106.9022 105.1063 109.8312 111.0776 110.9343 112.8633 107.0586 113.2362 109.9228 108.3681 109.3591 108.4828 107.2849 116.9534 106.5418 106.1319 110.3742 108.5769 107.8668 115.5003 106.2903 110.4945 108.0892 109.765 106.2108 112.5929 110.5389 110.2133 107.5822 107.9634 107.7792 110.528 110.4987 112.2442 107.7559 107.9373 107.7128 120.8033 121.2327 117.9539 110.5634 122.7763 126.6551 121.6309 119.5692 118.7998 121.464 119.9979 118.5378 118.7391 120.5876 120.6727 118.8373 120.6254 120.5373 114.7455 121.7439 123.5097 119.3823 119.2559 121.3614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -68.7633 43.8391 171.9328 -173.6977 -0.4897 -114.9425 9.0074 123.7837 73.2373 -162.8127 -48.0365 0.135 -179.0861 172.7875 -6.4335 0.7035 -179.6193 0.2732 179.4569 -0.6293 179.6999 160.5264 -71.8437 47.0819 40.7784 168.4083 -72.6661 -81.8537 45.7762 164.7017 -165.7686 65.8283 -54.0758 -45.3211 -173.7242 66.3717 71.8643 -56.5388 -176.4429 -56.1073 -178.0842 63.8758 -178.219 59.8041 -58.2358 69.4864 -52.4905 -170.5305 -21.608 -143.4833 98.4848 -152.7982 85.3264 -32.7055 88.5185 -33.3568 -151.3888 56.4554 179.0933 -63.948 179.3235 -58.0387 58.9201 -61.0148 61.6231 178.5818 32.5156 -86.8754 154.8823 165.0679 45.6768 -72.5654 -76.7851 163.8238 45.5816 -66.2025 173.9436 59.1259 170.0693 50.2154 -64.6023 52.0088 -67.845 177.3372 -6.5173 112.135 -127.7214 114.7313 -126.6164 -6.4728 -126.0681 -7.4158 112.7277 -62.344 58.0068 177.0469 174.7059 -64.9434 54.0968 57.9942 178.345 -62.6149 -59.9581 -179.1439 60.602 64.9408 -54.245 -174.4991 -177.5919 63.2224 -57.0317 128.251 -52.9255 -112.8844 65.9391 2.5479 -178.6285 179.9868 -0.0678 1.1256 -178.929 179.9844 0.1839 -1.1595 179.04 -0.2274 179.4914 179.8268 -0.4544 0.2954 -179.7464 -179.9013 0.0569 179.5428 -0.6857 -0.1757 179.5958 -179.5765 0.6517 0.4653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0621790694 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 6.011393 0.000000 6.795936 2.828751 0.000000 7.247305 4.048912 1.337753 0.000000 6.031764 4.199978 2.176729 2.241919 0.000000 7.003346 1.407221 2.537635 3.561834 4.460623 0.000000 8.305078 2.486993 3.851808 4.820294 5.875753 1.555881 0.000000 6.841423 2.461616 3.262842 3.863530 5.055364 1.544383 2.375340 0.000000 9.143203 3.710734 4.374859 4.985252 6.522126 2.434348 1.539116 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1.088272 4.305656 2.846145 4.121793 4.877145 2.736480 5.186784 5.653904 6.148344 6.548871 4.019826 6.748542 3.604570 4.247467 4.565553 3.479599 3.923831 5.027455 2.201671 1.758569 0.000000 6.507993 4.182439 4.254472 4.266599 5.480297 3.553114 4.490091 2.121740 4.154126 2.688706 5.961605 4.215148 1.097079 6.699950 6.904600 2.127809 5.018351 3.178999 2.858223 4.391676 4.160219 5.008293 4.765719 4.638778 2.463377 4.699545 4.826515 2.834116 2.636973 6.161078 4.240066 5.264399 0.000000 6.528046 3.620141 2.675122 2.524885 3.879880 2.958086 4.235650 2.171101 4.124079 2.862720 5.467647 3.004575 1.090197 6.104703 6.667506 2.144150 3.511756 2.604421 3.428993 3.998109 4.581452 3.295927 4.786880 4.714617 3.049462 4.988775 4.519012 2.582324 3.390556 5.421022 3.060830 4.072795 1.749260 0.000000 5.753505 0.965780 3.743125 4.893269 5.036272 1.964373 2.739363 2.532339 3.922451 3.850288 3.683396 3.221230 3.283564 3.510285 4.818832 3.069265 3.880090 3.902263 2.924705 4.487178 3.656475 5.484690 4.361030 2.429736 2.243629 4.478681 4.727499 4.549911 4.472353 4.336650 4.077882 3.537280 4.104226 3.940976 0.000000 8.215634 2.585414 3.909589 5.212023 5.327182 2.933296 2.873953 4.453774 4.313110 5.083110 2.198080 3.018221 5.501007 1.090591 3.477824 5.712313 4.029000 6.159730 5.995590 6.800753 6.648584 5.859753 7.008841 3.207286 4.667564 4.969244 4.498415 5.482827 6.029505 2.506765 3.801425 2.253499 6.448701 5.649756 3.181247 0.000000 8.584209 3.135403 5.270833 6.557176 6.816268 3.483079 2.811826 4.718154 4.266136 5.252945 2.176293 4.184548 5.993871 1.095590 2.792074 6.197706 5.490351 6.928639 6.129020 7.516089 6.775540 7.308266 7.427151 2.577082 4.552365 4.551125 4.682275 5.935563 5.989360 3.067461 4.843151 3.681950 6.778318 6.415724 3.231443 1.763963 0.000000 9.843362 4.158374 5.430979 6.636233 6.964786 4.225143 3.510447 5.644601 4.754172 5.920506 2.171443 4.328933 6.901885 1.094615 2.698394 7.279770 5.695511 7.851920 7.475042 8.529249 8.177575 7.397104 8.662629 3.756807 5.764253 5.147332 4.764590 6.364571 6.789381 2.503285 4.817945 3.486994 7.745210 7.078591 4.578842 1.767460 1.769429 0.000000 10.369778 4.701724 6.451121 7.480016 8.425077 4.256456 2.766194 4.993702 3.368593 4.781613 2.178728 5.043710 6.518291 2.792707 1.096077 7.193944 7.132997 8.220510 7.149161 9.075185 8.103996 8.538317 9.002566 2.514670 4.773206 3.068512 3.672180 5.536100 5.244659 3.058152 5.186122 4.784457 6.990615 6.979191 4.677983 3.816063 2.631473 3.085357 0.000000 11.322807 5.353419 6.504180 7.485543 8.437916 4.837551 3.478868 5.861002 4.034814 5.540160 2.176991 5.107455 7.329340 2.704639 1.094255 8.083824 7.185339 8.931213 8.271566 9.832867 9.228693 8.529779 9.949560 3.719505 5.928451 4.007818 3.861548 6.023664 6.194682 2.495534 5.138842 4.561286 7.918765 7.556531 5.617982 3.705088 3.090203 2.433539 1.769270 0.000000 11.108553 5.190651 6.170031 6.962105 8.294788 4.296105 2.795564 4.921027 2.691398 4.239518 2.197428 4.706318 6.406737 3.476352 1.092450 7.391058 7.100918 8.379640 7.635800 9.430758 8.766447 8.150903 9.584523 3.123418 5.016575 2.450141 2.498482 4.735022 4.741972 2.480229 4.479090 4.521698 6.808646 6.657011 5.386460 4.347660 3.816157 3.697951 1.769852 1.765855 0.000000 6.046908 2.672168 2.128053 3.232620 2.152951 3.359617 4.635196 4.390110 5.692589 5.512490 4.911377 2.846797 4.411485 4.447199 6.436204 4.102853 1.077057 3.755188 4.830719 4.208203 5.198454 3.155054 4.901241 5.087840 4.926884 6.653698 5.929233 5.538101 6.460463 4.843372 3.831190 2.781203 5.504523 4.201215 3.465307 3.421549 4.855327 5.138677 6.804459 6.887480 7.014503 0.000000 4.873909 4.184523 3.122953 2.978125 2.788943 4.294150 5.832444 3.964372 6.169338 5.079303 6.886356 4.184287 2.730417 7.057359 8.272096 2.148875 3.014234 1.083009 3.384248 2.138910 3.866875 2.710639 3.372496 6.178523 4.550480 7.059816 6.590461 4.895108 5.607357 6.869531 4.648466 5.001197 3.398797 2.345883 4.498716 6.313147 7.293542 8.001446 8.529051 9.061821 8.489852 3.650719 0.000000 4.870729 3.564794 5.263675 5.886498 6.236829 3.830446 4.618157 2.933209 5.008596 4.162905 6.011679 5.089286 2.752037 6.240132 6.878771 2.158828 5.512906 3.387517 1.084315 3.870461 2.134827 6.385024 3.373719 4.159091 2.229302 5.311071 5.993448 4.879085 4.146081 6.628587 5.617092 5.839262 2.850738 3.799751 2.883129 6.024945 5.876378 7.328570 6.582188 7.864848 7.128644 5.463615 4.290286 0.000000 2.876118 5.279381 4.999977 5.149531 3.911746 5.957169 7.473877 5.790122 8.117336 7.147965 8.438473 6.064453 4.689057 8.223855 9.840391 3.417125 4.281109 2.157821 3.869108 1.082828 3.405431 4.491620 2.152854 7.574201 6.030704 8.926753 8.672768 7.173802 7.608048 8.587562 6.773894 6.653386 5.271964 4.670745 5.369460 7.379424 8.249193 9.138339 9.934954 10.577003 10.249041 4.440664 2.467903 4.953276 0.000000 2.873850 4.801098 6.554334 7.232229 6.816743 5.628804 6.565904 5.133482 7.268733 6.522421 7.738338 6.719705 4.696278 7.532901 8.697957 3.418460 6.297997 3.866757 2.155883 3.404012 1.082828 7.322971 2.154263 6.035302 4.534363 7.612491 8.223570 7.157702 6.597441 8.393992 7.470018 7.304061 4.929241 5.541892 4.107763 7.134340 7.025422 8.554637 8.318899 9.568323 9.148624 6.023148 4.949669 2.462226 4.298212 0.000000 7.571176 5.772565 3.138610 2.100956 2.153681 5.528397 6.898510 5.673173 7.077496 6.249861 7.502192 4.494381 4.840427 7.755587 8.934460 4.999886 3.141997 4.170686 6.342667 4.975160 6.914522 1.078891 6.311669 7.644574 6.617791 8.132194 7.008496 5.594643 7.006292 7.024092 4.590090 5.029553 5.518109 3.871378 6.484795 6.926055 8.379584 8.435257 9.532889 9.501165 9.054295 4.168951 3.124813 7.116061 4.788225 7.989849 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3607061 0.1491026 0.1315104 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= 671 668 670 670 671 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 2161.7512980102 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 -0.0608208381 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 2186.4614592727 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 -0.0636722805 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 2156.4234584681 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 -0.0607907449 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 2160.4242584291 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 -0.0608726037 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 2164.4581461457 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 -0.0613299382 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 2163.9226298500 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 -0.0612719199 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 2163.5904662303 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 -0.0612542672 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 2164.9328513928 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 -0.0613754145 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 2165.4892579189 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 -0.0614177980 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 2165.3464809655 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 -0.0614112892 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 2165.1915785576 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 -0.0613955687 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 2164.9397820015 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 -0.0613698868 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 2164.8372264804 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 -0.0613589485 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 2164.8819371369 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 -0.0613631807 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= 1.46D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.49D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75261002003 -1400.02206986050 -0.269459840470 -1400.36453471987 -0.342464859370 -1400.37806008616 -0.013525366283 -1400.38820828092 -0.010148194767 -1400.38851469764 -0.000306416721 -1400.38856276200 -0.000048064353 -1400.38856531103 -0.000002549034 -1400.38856553600 -0.000000224968 -1400.38856556792 -0.000000031917 -1400.38856557004 -0.000000002128 -1400.38856557030 -0.000000000253 -1400.38856557037 -0.000000000071 -1400.38856557054 -0.000000000176 -1400.38856557 14 1.395747945322e+03 -7.654109015130e+03 2.670554493902e+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. -2.70272286e+00 -1.66645154e+00 1.03071719e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012614949 0.000336920 0.008665842 0.007953548 -0.000631435 0.012583174 -0.006880138 0.006390327 0.007189349 -0.005362563 0.000291701 -0.017436105 0.012841983 -0.007238109 0.003732249 -0.007006237 -0.000640122 -0.009546434 -0.002476296 0.001909127 0.003120760 0.001474740 0.004661019 -0.001677988 -0.004993119 0.001431290 -0.002974887 -0.000875788 0.001546432 -0.005285439 -0.001225163 -0.001920796 -0.000140744 -0.008620386 -0.002670359 0.000413314 0.000458954 -0.001247109 -0.003538040 0.001432277 -0.002305860 0.003579625 -0.004780572 0.001373917 -0.000148031 -0.000770497 0.000706512 -0.002163430 -0.002185054 0.002990333 0.016625163 -0.000028548 -0.004099901 -0.003654398 -0.002833073 0.004557538 0.000688894 0.003275625 -0.003891307 -0.001325750 -0.000225911 0.004094751 0.003017010 0.010425617 -0.009215394 -0.012372123 -0.006441232 -0.000185724 -0.004189640 0.001462706 -0.000780206 0.000427677 0.000446038 -0.001538494 0.001139885 -0.000571702 0.000914454 0.000476300 -0.000066270 -0.001150482 0.000124771 0.000398081 -0.001120932 -0.000074246 0.000349015 0.001514170 -0.000343122 0.000480065 -0.000321842 -0.000597109 0.000631108 0.000972971 0.000004620 0.001353083 0.000946258 0.000941135 0.000000020 0.001368004 -0.000629294 -0.000236402 -0.000636299 0.000604144 0.000541190 0.002009852 0.001400431 0.001782581 -0.000509393 -0.001208799 0.000545778 0.002093154 0.000599067 -0.001796267 -0.000935811 0.000925730 0.000809546 0.001702700 0.000993086 -0.000923317 -0.001393571 0.001302692 -0.000327042 0.000292195 -0.001568327 -0.001093964 0.001034522 -0.000284373 -0.000649505 -0.000766981 -0.000281172 -0.000945233 -0.000070537 -0.000041374 0.001076530 -0.000477507 0.000373414 0.000721303 0.000613931 0.000907440 0.000239540 -0.000003911 -0.000354947 0.017436105 0.004157908 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39226418397 -1400.39226570193 -0.000001517961 -1400.39226569366 0.000000008269 -1400.39226572065 -0.000000026993 -1400.39226572135 -0.000000000699 -1400.39226572153 -0.000000000175 -1400.39226572153 -0.000000000004 -1400.39226572159 -0.000000000061 -1400.39226572 8 1.395090175358e+03 -7.608329964034e+03 2.648019380556e+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) PT168666S Tue Aug 31 13:00:50 2021 -2.67166135e+00 -1.67073658e+00 1.06812244e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3922657 2.935E-9 8.481E-6 -4.9676481,3.0549881,1.9126599,-0.3517915,-4.324845,0.0272146 C01 [X(C18H24Cl1N3O1)] -2.8660784 1.6689487 -0.2650014 0.000010691 0.000003929 0.000009256 0.000001336 0.000002090 0.000021553 0.000034033 0.000003594 -0.000014061 0.000017225 -0.000031800 0.000019261 -0.000018919 0.000004842 0.000003216 0.000003752 0.000000224 -0.000022141 -0.000012041 -0.000007025 0.000001422 0.000001847 0.000007984 -0.000000123 0.000003211 0.000004636 0.000011872 0.000005750 -0.000011505 -0.000004967 0.000005986 0.000006612 -0.000006068 -0.000003424 0.000005826 0.000011355 -0.000014098 -0.000006850 0.000013755 -0.000001407 -0.000001394 -0.000001934 0.000000340 -0.000000269 0.000000926 0.000000053 0.000016857 0.000005438 -0.000008603 -0.000012175 -0.000019841 -0.000002542 -0.000004843 -0.000001998 -0.000007632 -0.000009605 -0.000010357 0.000010700 -0.000004553 0.000003575 0.000011367 0.000004146 0.000009896 -0.000015788 0.000033965 0.000009334 -0.000019007 0.000002278 -0.000012484 0.000001538 0.000001256 -0.000000130 0.000000434 0.000001609 0.000000540 -0.000003463 -0.000003924 -0.000006052 -0.000000309 -0.000003418 -0.000002538 -0.000002284 0.000000535 -0.000003075 -0.000000126 -0.000000252 -0.000000006 -0.000002278 -0.000002618 0.000001222 0.000002263 -0.000001972 -0.000001247 -0.000004512 0.000002892 0.000001557 0.000006048 -0.000003846 -0.000002014 -0.000000859 -0.000002016 -0.000007231 0.000004858 -0.000004130 -0.000005674 -0.000000082 0.000000386 0.000000735 -0.000000763 0.000002309 0.000000439 0.000000598 0.000000181 0.000000376 -0.000002563 0.000000799 -0.000001442 -0.000000882 0.000000508 -0.000000700 -0.000002550 -0.000001698 0.000000883 0.000005841 0.000003673 0.000000933 0.000004016 0.000000864 0.000000641 -0.000005666 0.000002512 -0.000002038 -0.000001904 0.000001453 0.000000456 -0.000003355 0.000000584 -0.000002877 0.000003170 -0.000002650 0.000000358 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-DEPAZ03 PAULAPLA Optimization ipconazole_RRS CONF21 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 CONF21 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/CONF21/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 1.7716 1.4349 0.9658 1.3628 1.4647 1.3427 1.3224 1.329 1.3612 1.5671 1.5532 1.5371 1.5512 1.5413 1.0983 1.5345 1.5342 1.0973 1.5503 1.0908 1.0938 1.0944 1.092 1.5349 1.5374 1.0971 1.0873 1.0883 1.5141 1.0971 1.0902 1.0906 1.0956 1.0946 1.0961 1.0943 1.0925 1.397 1.4018 1.0771 1.3951 1.083 1.3925 1.0843 1.3886 1.0828 1.3917 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 21 108.2306 121.9686 109.2955 128.3244 102.7941 102.597 113.2226 112.2552 105.9868 100.227 108.8925 116.3977 103.6471 119.4654 104.0032 113.6106 108.5448 106.8322 103.5409 120.5565 103.8036 113.642 107.0444 107.1945 106.4058 110.8903 109.9875 111.8736 110.8225 106.9022 105.1063 109.8312 111.0776 110.9343 112.8633 107.0586 113.2362 109.9228 108.3681 109.3591 108.4828 107.2849 116.9534 106.5418 106.1319 110.3742 108.5769 107.8668 115.5003 106.2903 110.4945 108.0892 109.765 106.2108 112.5929 110.5389 110.2133 107.5822 107.9634 107.7792 110.528 110.4987 112.2442 107.7559 107.9373 107.7128 120.8033 121.2327 117.9539 110.5634 122.7763 126.6551 121.6309 119.5692 118.7998 121.464 119.9979 118.5378 118.7391 120.5876 120.6727 118.8373 120.6254 120.5373 114.7455 121.7439 123.5097 119.3823 119.2559 121.3614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -68.7633 43.8391 171.9328 -173.6977 -0.4897 -114.9425 9.0074 123.7837 73.2373 -162.8127 -48.0365 0.135 -179.0861 172.7875 -6.4335 0.7035 -179.6193 0.2732 179.4569 -0.6293 179.6999 160.5264 -71.8437 47.0819 40.7784 168.4083 -72.6661 -81.8537 45.7762 164.7017 -165.7686 65.8283 -54.0758 -45.3211 -173.7242 66.3717 71.8643 -56.5388 -176.4429 -56.1073 -178.0842 63.8758 -178.219 59.8041 -58.2358 69.4864 -52.4905 -170.5305 -21.608 -143.4833 98.4848 -152.7982 85.3264 -32.7055 88.5185 -33.3568 -151.3888 56.4554 179.0933 -63.948 179.3235 -58.0387 58.9201 -61.0148 61.6231 178.5818 32.5156 -86.8754 154.8823 165.0679 45.6768 -72.5654 -76.7851 163.8238 45.5816 -66.2025 173.9436 59.1259 170.0693 50.2154 -64.6023 52.0088 -67.845 177.3372 -6.5173 112.135 -127.7214 114.7313 -126.6164 -6.4728 -126.0681 -7.4158 112.7277 -62.344 58.0068 177.0469 174.7059 -64.9434 54.0968 57.9942 178.345 -62.6149 -59.9581 -179.1439 60.602 64.9408 -54.245 -174.4991 -177.5919 63.2224 -57.0317 128.251 -52.9255 -112.8844 65.9391 2.5479 -178.6285 179.9868 -0.0678 1.1256 -178.929 179.9844 0.1839 -1.1595 179.04 -0.2274 179.4914 179.8268 -0.4544 0.2954 -179.7464 -179.9013 0.0569 179.5428 -0.6857 -0.1757 179.5958 -179.5765 0.6517 0.4653 -179.3065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00162 0.00201 0.00245 0.00262 0.00291 0.00354 0.00605 0.00769 0.00985 0.01075 0.01418 0.01584 0.01740 0.01754 0.01938 0.02094 0.02238 0.02313 0.02433 0.02499 0.02661 0.02823 0.02859 0.03476 0.03672 0.03713 0.03867 0.03953 0.04031 0.04086 0.04196 0.04216 0.04291 0.04365 0.04417 0.04516 0.04569 0.04690 0.04707 0.04823 0.04913 0.05302 0.05580 0.05848 0.06128 0.06289 0.06652 0.06971 0.07070 0.07331 0.07690 0.08220 0.09079 0.09545 0.10390 0.11100 0.11207 0.11555 0.11822 0.11962 0.11969 0.12143 0.12422 0.12682 0.13014 0.13773 0.14071 0.14389 0.14907 0.14947 0.15614 0.16216 0.16566 0.17839 0.17936 0.18381 0.19154 0.19307 0.19837 0.20222 0.20630 0.21720 0.22565 0.22751 0.23025 0.24028 0.24756 0.25185 0.25441 0.25822 0.26509 0.27528 0.28534 0.28817 0.29265 0.29324 0.31015 0.31485 0.31944 0.32066 0.32454 0.32515 0.32655 0.32728 0.32828 0.32849 0.33181 0.33202 0.33521 0.33580 0.33815 0.34112 0.34217 0.34446 0.34495 0.35273 0.35701 0.35716 0.35995 0.36004 0.36139 0.36693 0.37168 0.37891 0.40323 0.40882 0.41985 0.42351 0.46111 0.46316 0.49035 0.50138 0.51642 0.55181 0.69180 Angle between quadratic step and forces= 77.71 degrees. 1 2 0.00054051 0.00000020 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.34779 2.71158 1.82506 2.57541 2.76793 2.53730 2.49897 2.51136 2.57226 2.96133 2.93520 2.90472 2.93136 2.91266 2.07555 2.89986 2.89931 2.07354 2.92960 2.06136 2.06699 2.06815 2.06356 2.90056 2.90529 2.07330 2.05466 2.05654 2.86121 2.07318 2.06017 2.06092 2.07036 2.06852 2.07128 2.06784 2.06443 2.63991 2.64895 2.03534 2.63634 2.04659 2.63145 2.04906 2.62406 2.04625 2.62999 2.04625 2.03881 1.88898 2.12875 1.90757 2.23968 1.79410 1.79065 1.97611 1.95922 1.84982 1.74929 1.90053 2.03152 1.80898 2.08506 1.81520 1.98288 1.89446 1.86457 1.80713 2.10411 1.81172 1.98343 1.86828 1.87090 1.85713 1.93540 1.91964 1.95256 1.93422 1.86580 1.83445 1.91692 1.93867 1.93617 1.96984 1.86853 1.97634 1.91851 1.89138 1.90868 1.89338 1.87247 2.04122 1.85951 1.85235 1.92639 1.89503 1.88263 2.01586 1.85512 1.92849 1.88651 1.91576 1.85373 1.96512 1.92927 1.92358 1.87766 1.88432 1.88110 1.92908 1.92857 1.95903 1.88070 1.88386 1.87994 2.10842 2.11591 2.05868 1.92970 2.14285 2.21055 2.12286 2.08688 2.07345 2.11995 2.09436 2.06888 2.07239 2.10465 2.10614 2.07410 2.10531 2.10377 2.00269 2.12483 2.15565 2.08361 2.08141 2.11816 -1.20015 0.76514 3.00079 -3.03160 -0.00855 -2.00613 0.15721 2.16043 1.27823 -2.84162 -0.83839 0.00236 -3.12564 3.01571 -0.11229 0.01228 -3.13495 0.00477 3.13211 -0.01098 3.13635 2.80171 -1.25391 0.82173 0.71172 2.93928 -1.26826 -1.42862 0.79894 2.87459 -2.89321 1.14892 -0.94380 -0.79100 -3.03206 1.15841 1.25427 -0.98679 -3.07951 -0.97926 -3.10816 1.11484 -3.11051 1.04378 -1.01641 1.21277 -0.91613 -2.97632 -0.37713 -2.50426 1.71888 -2.66683 1.48923 -0.57082 1.54494 -0.58219 -2.64223 0.98533 3.12577 -1.11610 3.12978 -1.01297 1.02835 -1.06491 1.07553 3.11684 0.56750 -1.51626 2.70321 2.88098 0.79721 -1.26650 -1.34015 2.85927 0.79555 -1.15545 3.03589 1.03194 2.96827 0.87642 -1.12752 0.90773 -1.18412 3.09512 -0.11375 1.95712 -2.22916 2.00244 -2.20987 -0.11297 -2.20030 -0.12943 1.96747 -1.08811 1.01241 3.09005 3.04919 -1.13348 0.94417 1.01219 3.11271 -1.09284 -1.04647 -3.12665 1.05771 1.13343 -0.94675 -3.04558 -3.09956 1.10344 -0.99539 2.23840 -0.92372 -1.97021 1.15085 0.04447 -3.11766 3.14136 -0.00118 0.01965 -3.12290 3.14132 0.00321 -0.02024 3.12484 -0.00397 3.13272 3.13857 -0.00793 0.00516 -3.13717 -3.13987 0.00099 3.13361 -0.01197 -0.00307 3.13454 -3.13420 0.01138 0.00812 -3.12949 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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-0.00023 -0.00027 -0.00027 0.00010 0.00010 0.00018 0.00018 0.00018 0.00026 0.00016 0.00017 0.00025 0.00023 0.00031 0.00029 0.00035 0.00043 0.00041 0.00030 0.00038 0.00036 0.00004 0.00005 0.00005 0.00002 0.00003 0.00003 0.00006 0.00007 0.00007 0.00013 0.00012 0.00014 0.00016 0.00015 0.00017 0.00011 0.00010 0.00012 0.00078 0.00073 0.00084 0.00080 0.00070 0.00065 -0.00004 -0.00007 0.00001 -0.00002 0.00003 0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00008 0.00008 -0.00001 -0.00002 0.00005 -0.00003 -0.00007 -0.00004 -0.00002 0.00002 -0.00003 -0.00004 -0.00004 -0.00002 0.00000 0.00002 -0.00004 -0.00000 0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 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2.57224 2.96135 2.93518 2.90469 2.93132 2.91263 2.07555 2.89988 2.89926 2.07354 2.92963 2.06135 2.06700 2.06815 2.06356 2.90057 2.90531 2.07331 2.05466 2.05654 2.86124 2.07319 2.06019 2.06092 2.07037 2.06852 2.07129 2.06784 2.06443 2.63994 2.64892 2.03534 2.63634 2.04659 2.63148 2.04907 2.62406 2.04624 2.62997 2.04624 2.03882 1.88900 2.12873 1.90755 2.23969 1.79410 1.79065 1.97604 1.95928 1.84982 1.74931 1.90055 2.03149 1.80895 2.08508 1.81517 1.98288 1.89449 1.86459 1.80713 2.10404 1.81176 1.98340 1.86827 1.87096 1.85713 1.93549 1.91961 1.95259 1.93417 1.86576 1.83447 1.91697 1.93862 1.93618 1.96981 1.86852 1.97637 1.91853 1.89140 1.90866 1.89335 1.87246 2.04120 1.85945 1.85243 1.92639 1.89503 1.88262 2.01594 1.85516 1.92850 1.88644 1.91577 1.85364 1.96512 1.92927 1.92358 1.87767 1.88431 1.88110 1.92910 1.92857 1.95904 1.88069 1.88385 1.87992 2.10838 2.11594 2.05869 1.92970 2.14287 2.21052 2.12286 2.08689 2.07343 2.11995 2.09437 2.06886 2.07236 2.10465 2.10616 2.07408 2.10529 2.10381 2.00269 2.12484 2.15564 2.08360 2.08139 2.11819 -1.20174 0.76357 2.99922 -3.03150 -0.00868 -2.00667 0.15660 2.15983 1.27797 -2.84194 -0.83871 0.00244 -3.12572 3.01554 -0.11262 0.01242 -3.13491 0.00477 3.13229 -0.01108 3.13637 2.80185 -1.25379 0.82187 0.71181 2.93935 -1.26818 -1.42851 0.79904 2.87469 -2.89311 1.14911 -0.94369 -0.79095 -3.03192 1.15847 1.25434 -0.98663 -3.07942 -0.97950 -3.10830 1.11470 -3.11068 1.04370 -1.01648 1.21258 -0.91623 -2.97641 -0.37732 -2.50453 1.71862 -2.66701 1.48896 -0.57107 1.54471 -0.58250 -2.64253 0.98522 3.12566 -1.11621 3.12964 -1.01310 1.02821 -1.06500 1.07544 3.11675 0.56733 -1.51649 2.70298 2.88070 0.79688 -1.26683 -1.34038 2.85899 0.79528 -1.15536 3.03599 1.03212 2.96845 0.87661 -1.12726 0.90789 -1.18395 3.09537 -0.11352 1.95743 -2.22887 2.00279 -2.20944 -0.11256 -2.20001 -0.12905 1.96783 -1.08807 1.01246 3.09010 3.04921 -1.13345 0.94420 1.01225 3.11278 -1.09277 -1.04634 -3.12653 1.05785 1.13359 -0.94660 -3.04541 -3.09946 1.10354 -0.99527 2.23918 -0.92299 -1.96936 1.15165 0.04517 -3.11701 3.14132 -0.00125 0.01965 -3.12292 3.14135 0.00327 -0.02026 3.12484 -0.00396 3.13269 3.13860 -0.00793 0.00517 -3.13714 -3.13988 0.00099 3.13357 -0.01198 -0.00307 3.13456 -3.13417 0.01138 0.00814 -3.12950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.002624 0.000541 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.975081e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2164.8819371369 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 -0.0613631807 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.089446 0.000000 7.031256 2.887762 0.000000 7.534747 4.123719 1.362849 0.000000 6.355812 4.287380 2.195995 2.260197 0.000000 7.099082 1.434907 2.559129 3.586336 4.505720 0.000000 8.364645 2.507573 3.886918 4.851976 5.941404 1.567067 0.000000 6.883624 2.481880 3.275442 3.866446 5.065252 1.553243 2.394281 0.000000 9.193017 3.742122 4.415755 5.009474 6.577261 2.451331 1.551209 2.449108 0.000000 8.370070 3.723181 4.006939 4.332663 6.012218 2.425597 2.483551 1.534538 1.550278 0.000000 9.353285 3.285553 4.430302 5.477576 6.406467 2.684686 1.541312 3.862827 2.587872 3.838681 0.000000 7.713889 2.374152 1.464725 2.473169 3.618263 1.537112 2.525528 2.626451 3.110409 3.095406 3.026958 0.000000 6.081152 3.216763 3.244743 3.451256 4.520380 2.681327 3.872225 1.534247 3.847414 2.568466 5.261168 3.276483 0.000000 8.915371 3.114390 4.662945 5.906680 6.289206 3.199540 2.568715 4.603274 3.959962 5.001465 1.534912 3.523630 5.860446 0.000000 10.570059 4.625175 5.909285 6.872076 7.931542 3.992167 2.520755 4.872213 3.025159 4.528530 1.537414 4.468323 6.371398 2.506807 0.000000 4.567072 3.177000 3.650720 4.024626 4.304522 3.322121 4.665110 2.578090 5.023670 3.934018 5.971427 3.997607 1.514090 6.218925 7.168270 0.000000 6.308794 3.054454 1.342679 2.206687 1.328953 3.334478 4.722370 4.149205 5.519835 5.147768 5.140332 2.527312 3.956779 4.977949 6.673098 3.845004 0.000000 4.028935 3.800597 3.571876 3.758633 3.468272 4.128440 5.628131 3.710378 6.079096 5.016023 6.766711 4.389071 2.531864 6.853582 8.100278 1.396982 3.396330 0.000000 4.028325 3.428109 4.772933 5.340590 5.423973 3.862942 4.956063 3.125926 5.447470 4.516459 6.281990 4.892706 2.541338 6.394240 7.334250 1.401764 4.841393 2.398415 0.000000 2.735062 4.509839 4.621535 4.905116 4.028985 5.168329 6.639159 4.884612 7.261940 6.283747 7.700624 5.492123 3.824259 7.557823 9.042268 2.437629 4.091109 1.395090 2.786281 0.000000 2.735922 4.194668 5.609157 6.211439 5.813104 4.953682 6.070796 4.449080 6.733361 5.885404 7.271057 5.903995 3.827777 7.136976 8.352753 2.437561 5.361764 2.783941 1.392502 2.424176 0.000000 7.109596 4.734384 2.098642 1.322399 1.361180 4.542488 5.928724 4.847999 6.244311 5.526248 6.503754 3.507582 4.185262 6.699026 7.965028 4.343374 2.099513 3.640712 5.650201 4.521578 6.268408 0.000000 1.771572 4.660382 5.524542 6.008657 5.195806 5.497878 6.810399 5.162621 7.524203 6.629747 7.906997 6.141891 4.309619 7.668877 9.136204 2.795541 5.019265 2.395280 2.396967 1.388591 1.391731 5.772701 0.000000 8.082037 2.591159 4.644593 5.668003 6.556219 2.120141 1.098334 2.635866 2.167101 2.946852 2.135975 3.416430 4.113925 2.780866 2.725769 4.695410 5.316978 5.784582 4.666298 6.662217 5.704499 6.661240 6.606612 0.000000 6.651004 2.607881 4.184272 4.887979 5.842802 2.104723 2.564816 1.097271 2.780507 2.132111 4.074743 3.493133 2.133834 4.692354 4.896943 2.739569 4.874878 4.049290 2.753532 5.029362 4.044826 5.777213 5.006000 2.323093 0.000000 9.773145 4.484744 5.482959 6.079671 7.626580 3.344818 2.191546 3.166700 1.090822 2.203023 3.056044 4.172169 4.571406 4.421885 2.964791 5.704824 6.547943 6.874695 5.927746 8.012469 7.204531 7.310097 8.135364 2.364725 3.174730 0.000000 9.981252 4.367272 4.475562 4.936105 6.668769 3.017242 2.182334 3.239532 1.093804 2.192105 2.659304 3.153036 4.487063 4.147595 3.026670 5.745518 5.668656 6.661530 6.336058 7.898203 7.619853 6.224704 8.299753 3.032031 3.774892 1.755019 0.000000 8.736076 4.239039 3.723054 3.734386 5.683430 2.884674 3.172866 2.166116 2.193978 1.094420 4.321293 3.008795 2.714617 5.513409 5.101954 4.197991 4.983830 5.062836 5.051207 6.417515 6.405419 4.982926 6.972206 3.856835 3.032580 2.969120 2.333879 0.000000 8.651553 4.533314 4.992802 5.213505 6.894371 3.369446 3.298460 2.180026 2.216141 1.091987 4.683765 4.170433 2.935952 5.865665 5.141546 4.263794 6.094781 5.457694 4.667834 6.690660 6.053683 6.362478 6.922507 3.496072 2.387455 2.383683 2.904833 1.758224 0.000000 9.807924 3.742111 4.107668 5.018045 6.100029 2.960098 2.155258 4.165425 2.805021 3.973857 1.097145 2.733727 5.432410 2.151143 2.137692 6.261858 4.921140 6.922402 6.788277 7.935972 7.815336 6.076383 8.320501 3.039804 4.627874 3.458073 2.463161 4.178777 4.916397 0.000000 8.559850 3.330472 2.057777 2.504392 4.204933 2.169930 2.754665 2.835494 2.786786 2.753361 3.245919 1.087278 3.486945 4.108167 4.488912 4.525272 3.330096 4.978523 5.506500 6.205618 6.638463 3.750641 6.920054 3.776529 3.815211 3.870822 2.537970 2.371692 3.820338 2.727526 0.000000 8.203671 2.628247 2.053180 3.157095 3.907546 2.147762 2.714777 3.529668 3.574174 3.944369 2.629693 1.088272 4.305656 2.846145 4.121793 4.877145 2.736480 5.186784 5.653904 6.148344 6.548871 4.019826 6.748542 3.604570 4.247467 4.565553 3.479599 3.923831 5.027455 2.201671 1.758569 0.000000 6.507993 4.182439 4.254472 4.266599 5.480297 3.553114 4.490091 2.121740 4.154126 2.688706 5.961605 4.215148 1.097079 6.699950 6.904600 2.127809 5.018351 3.178999 2.858223 4.391676 4.160219 5.008293 4.765719 4.638778 2.463377 4.699545 4.826515 2.834116 2.636973 6.161078 4.240066 5.264399 0.000000 6.528046 3.620141 2.675122 2.524885 3.879880 2.958086 4.235650 2.171101 4.124079 2.862720 5.467647 3.004575 1.090197 6.104703 6.667506 2.144150 3.511756 2.604421 3.428993 3.998109 4.581452 3.295927 4.786880 4.714617 3.049462 4.988775 4.519012 2.582324 3.390556 5.421022 3.060830 4.072795 1.749260 0.000000 5.753505 0.965780 3.743125 4.893269 5.036272 1.964373 2.739363 2.532339 3.922451 3.850288 3.683396 3.221230 3.283564 3.510285 4.818832 3.069265 3.880090 3.902263 2.924705 4.487178 3.656475 5.484690 4.361030 2.429736 2.243629 4.478681 4.727499 4.549911 4.472353 4.336650 4.077882 3.537280 4.104226 3.940976 0.000000 8.215634 2.585414 3.909589 5.212023 5.327182 2.933296 2.873953 4.453774 4.313110 5.083110 2.198080 3.018221 5.501007 1.090591 3.477824 5.712313 4.029000 6.159730 5.995590 6.800753 6.648584 5.859753 7.008841 3.207286 4.667564 4.969244 4.498415 5.482827 6.029505 2.506765 3.801425 2.253499 6.448701 5.649756 3.181247 0.000000 8.584209 3.135403 5.270833 6.557176 6.816268 3.483079 2.811826 4.718154 4.266136 5.252945 2.176293 4.184548 5.993871 1.095590 2.792074 6.197706 5.490351 6.928639 6.129020 7.516089 6.775540 7.308266 7.427151 2.577082 4.552365 4.551125 4.682275 5.935563 5.989360 3.067461 4.843151 3.681950 6.778318 6.415724 3.231443 1.763963 0.000000 9.843362 4.158374 5.430979 6.636233 6.964786 4.225143 3.510447 5.644601 4.754172 5.920506 2.171443 4.328933 6.901885 1.094615 2.698394 7.279770 5.695511 7.851920 7.475042 8.529249 8.177575 7.397104 8.662629 3.756807 5.764253 5.147332 4.764590 6.364571 6.789381 2.503285 4.817945 3.486994 7.745210 7.078591 4.578842 1.767460 1.769429 0.000000 10.369778 4.701724 6.451121 7.480016 8.425077 4.256456 2.766194 4.993702 3.368593 4.781613 2.178728 5.043710 6.518291 2.792707 1.096077 7.193944 7.132997 8.220510 7.149161 9.075185 8.103996 8.538317 9.002566 2.514670 4.773206 3.068512 3.672180 5.536100 5.244659 3.058152 5.186122 4.784457 6.990615 6.979191 4.677983 3.816063 2.631473 3.085357 0.000000 11.322807 5.353419 6.504180 7.485543 8.437916 4.837551 3.478868 5.861002 4.034814 5.540160 2.176991 5.107455 7.329340 2.704639 1.094255 8.083824 7.185339 8.931213 8.271566 9.832867 9.228693 8.529779 9.949560 3.719505 5.928451 4.007818 3.861548 6.023664 6.194682 2.495534 5.138842 4.561286 7.918765 7.556531 5.617982 3.705088 3.090203 2.433539 1.769270 0.000000 11.108553 5.190651 6.170031 6.962105 8.294788 4.296105 2.795564 4.921027 2.691398 4.239518 2.197428 4.706318 6.406737 3.476352 1.092450 7.391058 7.100918 8.379640 7.635800 9.430758 8.766447 8.150903 9.584523 3.123418 5.016575 2.450141 2.498482 4.735022 4.741972 2.480229 4.479090 4.521698 6.808646 6.657011 5.386460 4.347660 3.816157 3.697951 1.769852 1.765855 0.000000 6.046908 2.672168 2.128053 3.232620 2.152951 3.359617 4.635196 4.390110 5.692589 5.512490 4.911377 2.846797 4.411485 4.447199 6.436204 4.102853 1.077057 3.755188 4.830719 4.208203 5.198454 3.155054 4.901241 5.087840 4.926884 6.653698 5.929233 5.538101 6.460463 4.843372 3.831190 2.781203 5.504523 4.201215 3.465307 3.421549 4.855327 5.138677 6.804459 6.887480 7.014503 0.000000 4.873909 4.184523 3.122953 2.978125 2.788943 4.294150 5.832444 3.964372 6.169338 5.079303 6.886356 4.184287 2.730417 7.057359 8.272096 2.148875 3.014234 1.083009 3.384248 2.138910 3.866875 2.710639 3.372496 6.178523 4.550480 7.059816 6.590461 4.895108 5.607357 6.869531 4.648466 5.001197 3.398797 2.345883 4.498716 6.313147 7.293542 8.001446 8.529051 9.061821 8.489852 3.650719 0.000000 4.870729 3.564794 5.263675 5.886498 6.236829 3.830446 4.618157 2.933209 5.008596 4.162905 6.011679 5.089286 2.752037 6.240132 6.878771 2.158828 5.512906 3.387517 1.084315 3.870461 2.134827 6.385024 3.373719 4.159091 2.229302 5.311071 5.993448 4.879085 4.146081 6.628587 5.617092 5.839262 2.850738 3.799751 2.883129 6.024945 5.876378 7.328570 6.582188 7.864848 7.128644 5.463615 4.290286 0.000000 2.876118 5.279381 4.999977 5.149531 3.911746 5.957169 7.473877 5.790122 8.117336 7.147965 8.438473 6.064453 4.689057 8.223855 9.840391 3.417125 4.281109 2.157821 3.869108 1.082828 3.405431 4.491620 2.152854 7.574201 6.030704 8.926753 8.672768 7.173802 7.608048 8.587562 6.773894 6.653386 5.271964 4.670745 5.369460 7.379424 8.249193 9.138339 9.934954 10.577003 10.249041 4.440664 2.467903 4.953276 0.000000 2.873850 4.801098 6.554334 7.232229 6.816743 5.628804 6.565904 5.133482 7.268733 6.522421 7.738338 6.719705 4.696278 7.532901 8.697957 3.418460 6.297997 3.866757 2.155883 3.404012 1.082828 7.322971 2.154263 6.035302 4.534363 7.612491 8.223570 7.157702 6.597441 8.393992 7.470018 7.304061 4.929241 5.541892 4.107763 7.134340 7.025422 8.554637 8.318899 9.568323 9.148624 6.023148 4.949669 2.462226 4.298212 0.000000 7.571176 5.772565 3.138610 2.100956 2.153681 5.528397 6.898510 5.673173 7.077496 6.249861 7.502192 4.494381 4.840427 7.755587 8.934460 4.999886 3.141997 4.170686 6.342667 4.975160 6.914522 1.078891 6.311669 7.644574 6.617791 8.132194 7.008496 5.594643 7.006292 7.024092 4.590090 5.029553 5.518109 3.871378 6.484795 6.926055 8.379584 8.435257 9.532889 9.501165 9.054295 4.168951 3.124813 7.116061 4.788225 7.989849 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3607061 0.1491026 0.1315104 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= 1.46D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.49D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39226572130 -1400.39226572 1 1.395090173711e+03 -7.608329968032e+03 2.648019386202e+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. 14539 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= 820000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 2.27D+02 5.76D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 3.58D+01 1.16D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 2.58D-01 3.96D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.27D-03 3.10D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.46D-06 1.80D-04. 120 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 6.59D-09 8.04D-06. 36 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 1.01D-11 2.48D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.17D-14 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 864 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.590 14.638 348.430 -48.471 13.560 314.955 374.888 12.719 365.530 -55.845 15.254 324.033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148756.200S Tue Aug 31 14:44:18 2021 -2.67166094e+00 -1.67073624e+00 1.06812178e+00 3.74589506e+02 1.46376228e+01 3.48429718e+02 -4.84714567e+01 1.35604667e+01 3.14954776e+02 -5.1647 0.0013 0.0022 0.0023 4.1474 6.9834 21.1673 31.1673 41.2042 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 20.9532 31.1186 40.9565 70.3276 74.1996 100.7651 103.1895 111.7625 129.2355 144.5659 158.6610 199.6720 217.6700 231.9140 248.1071 268.5561 277.4844 283.4754 293.0503 294.9906 327.1051 351.9691 359.5248 378.3383 386.0920 421.9938 424.0345 433.8548 460.8180 485.2523 524.0630 560.8026 610.4154 630.5378 645.7992 648.6806 660.9629 687.3756 712.8435 734.8657 766.8808 816.8894 830.6925 840.9063 849.5216 858.1121 887.8582 891.6249 903.9063 913.6456 924.6408 942.4274 950.4637 967.0792 973.8117 977.7349 995.7689 1004.9188 1022.4659 1026.8223 1032.6766 1046.4532 1072.5461 1077.8290 1092.8127 1104.0375 1127.9960 1130.7959 1138.1367 1154.6174 1157.4522 1181.0395 1195.0751 1208.3394 1212.9987 1221.8682 1232.4037 1236.0679 1255.7450 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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/CONF21/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 CONF21 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 2164.8819371369 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 -0.0613631807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.089446 0.000000 7.031256 2.887762 0.000000 7.534747 4.123719 1.362849 0.000000 6.355812 4.287380 2.195995 2.260197 0.000000 7.099082 1.434907 2.559129 3.586336 4.505720 0.000000 8.364645 2.507573 3.886918 4.851976 5.941404 1.567067 0.000000 6.883624 2.481880 3.275442 3.866446 5.065252 1.553243 2.394281 0.000000 9.193017 3.742122 4.415755 5.009474 6.577261 2.451331 1.551209 2.449108 0.000000 8.370070 3.723181 4.006939 4.332663 6.012218 2.425597 2.483551 1.534538 1.550278 0.000000 9.353285 3.285553 4.430302 5.477576 6.406467 2.684686 1.541312 3.862827 2.587872 3.838681 0.000000 7.713889 2.374152 1.464725 2.473169 3.618263 1.537112 2.525528 2.626451 3.110409 3.095406 3.026958 0.000000 6.081152 3.216763 3.244743 3.451256 4.520380 2.681327 3.872225 1.534247 3.847414 2.568466 5.261168 3.276483 0.000000 8.915371 3.114390 4.662945 5.906680 6.289206 3.199540 2.568715 4.603274 3.959962 5.001465 1.534912 3.523630 5.860446 0.000000 10.570059 4.625175 5.909285 6.872076 7.931542 3.992167 2.520755 4.872213 3.025159 4.528530 1.537414 4.468323 6.371398 2.506807 0.000000 4.567072 3.177000 3.650720 4.024626 4.304522 3.322121 4.665110 2.578090 5.023670 3.934018 5.971427 3.997607 1.514090 6.218925 7.168270 0.000000 6.308794 3.054454 1.342679 2.206687 1.328953 3.334478 4.722370 4.149205 5.519835 5.147768 5.140332 2.527312 3.956779 4.977949 6.673098 3.845004 0.000000 4.028935 3.800597 3.571876 3.758633 3.468272 4.128440 5.628131 3.710378 6.079096 5.016023 6.766711 4.389071 2.531864 6.853582 8.100278 1.396982 3.396330 0.000000 4.028325 3.428109 4.772933 5.340590 5.423973 3.862942 4.956063 3.125926 5.447470 4.516459 6.281990 4.892706 2.541338 6.394240 7.334250 1.401764 4.841393 2.398415 0.000000 2.735062 4.509839 4.621535 4.905116 4.028985 5.168329 6.639159 4.884612 7.261940 6.283747 7.700624 5.492123 3.824259 7.557823 9.042268 2.437629 4.091109 1.395090 2.786281 0.000000 2.735922 4.194668 5.609157 6.211439 5.813104 4.953682 6.070796 4.449080 6.733361 5.885404 7.271057 5.903995 3.827777 7.136976 8.352753 2.437561 5.361764 2.783941 1.392502 2.424176 0.000000 7.109596 4.734384 2.098642 1.322399 1.361180 4.542488 5.928724 4.847999 6.244311 5.526248 6.503754 3.507582 4.185262 6.699026 7.965028 4.343374 2.099513 3.640712 5.650201 4.521578 6.268408 0.000000 1.771572 4.660382 5.524542 6.008657 5.195806 5.497878 6.810399 5.162621 7.524203 6.629747 7.906997 6.141891 4.309619 7.668877 9.136204 2.795541 5.019265 2.395280 2.396967 1.388591 1.391731 5.772701 0.000000 8.082037 2.591159 4.644593 5.668003 6.556219 2.120141 1.098334 2.635866 2.167101 2.946852 2.135975 3.416430 4.113925 2.780866 2.725769 4.695410 5.316978 5.784582 4.666298 6.662217 5.704499 6.661240 6.606612 0.000000 6.651004 2.607881 4.184272 4.887979 5.842802 2.104723 2.564816 1.097271 2.780507 2.132111 4.074743 3.493133 2.133834 4.692354 4.896943 2.739569 4.874878 4.049290 2.753532 5.029362 4.044826 5.777213 5.006000 2.323093 0.000000 9.773145 4.484744 5.482959 6.079671 7.626580 3.344818 2.191546 3.166700 1.090822 2.203023 3.056044 4.172169 4.571406 4.421885 2.964791 5.704824 6.547943 6.874695 5.927746 8.012469 7.204531 7.310097 8.135364 2.364725 3.174730 0.000000 9.981252 4.367272 4.475562 4.936105 6.668769 3.017242 2.182334 3.239532 1.093804 2.192105 2.659304 3.153036 4.487063 4.147595 3.026670 5.745518 5.668656 6.661530 6.336058 7.898203 7.619853 6.224704 8.299753 3.032031 3.774892 1.755019 0.000000 8.736076 4.239039 3.723054 3.734386 5.683430 2.884674 3.172866 2.166116 2.193978 1.094420 4.321293 3.008795 2.714617 5.513409 5.101954 4.197991 4.983830 5.062836 5.051207 6.417515 6.405419 4.982926 6.972206 3.856835 3.032580 2.969120 2.333879 0.000000 8.651553 4.533314 4.992802 5.213505 6.894371 3.369446 3.298460 2.180026 2.216141 1.091987 4.683765 4.170433 2.935952 5.865665 5.141546 4.263794 6.094781 5.457694 4.667834 6.690660 6.053683 6.362478 6.922507 3.496072 2.387455 2.383683 2.904833 1.758224 0.000000 9.807924 3.742111 4.107668 5.018045 6.100029 2.960098 2.155258 4.165425 2.805021 3.973857 1.097145 2.733727 5.432410 2.151143 2.137692 6.261858 4.921140 6.922402 6.788277 7.935972 7.815336 6.076383 8.320501 3.039804 4.627874 3.458073 2.463161 4.178777 4.916397 0.000000 8.559850 3.330472 2.057777 2.504392 4.204933 2.169930 2.754665 2.835494 2.786786 2.753361 3.245919 1.087278 3.486945 4.108167 4.488912 4.525272 3.330096 4.978523 5.506500 6.205618 6.638463 3.750641 6.920054 3.776529 3.815211 3.870822 2.537970 2.371692 3.820338 2.727526 0.000000 8.203671 2.628247 2.053180 3.157095 3.907546 2.147762 2.714777 3.529668 3.574174 3.944369 2.629693 1.088272 4.305656 2.846145 4.121793 4.877145 2.736480 5.186784 5.653904 6.148344 6.548871 4.019826 6.748542 3.604570 4.247467 4.565553 3.479599 3.923831 5.027455 2.201671 1.758569 0.000000 6.507993 4.182439 4.254472 4.266599 5.480297 3.553114 4.490091 2.121740 4.154126 2.688706 5.961605 4.215148 1.097079 6.699950 6.904600 2.127809 5.018351 3.178999 2.858223 4.391676 4.160219 5.008293 4.765719 4.638778 2.463377 4.699545 4.826515 2.834116 2.636973 6.161078 4.240066 5.264399 0.000000 6.528046 3.620141 2.675122 2.524885 3.879880 2.958086 4.235650 2.171101 4.124079 2.862720 5.467647 3.004575 1.090197 6.104703 6.667506 2.144150 3.511756 2.604421 3.428993 3.998109 4.581452 3.295927 4.786880 4.714617 3.049462 4.988775 4.519012 2.582324 3.390556 5.421022 3.060830 4.072795 1.749260 0.000000 5.753505 0.965780 3.743125 4.893269 5.036272 1.964373 2.739363 2.532339 3.922451 3.850288 3.683396 3.221230 3.283564 3.510285 4.818832 3.069265 3.880090 3.902263 2.924705 4.487178 3.656475 5.484690 4.361030 2.429736 2.243629 4.478681 4.727499 4.549911 4.472353 4.336650 4.077882 3.537280 4.104226 3.940976 0.000000 8.215634 2.585414 3.909589 5.212023 5.327182 2.933296 2.873953 4.453774 4.313110 5.083110 2.198080 3.018221 5.501007 1.090591 3.477824 5.712313 4.029000 6.159730 5.995590 6.800753 6.648584 5.859753 7.008841 3.207286 4.667564 4.969244 4.498415 5.482827 6.029505 2.506765 3.801425 2.253499 6.448701 5.649756 3.181247 0.000000 8.584209 3.135403 5.270833 6.557176 6.816268 3.483079 2.811826 4.718154 4.266136 5.252945 2.176293 4.184548 5.993871 1.095590 2.792074 6.197706 5.490351 6.928639 6.129020 7.516089 6.775540 7.308266 7.427151 2.577082 4.552365 4.551125 4.682275 5.935563 5.989360 3.067461 4.843151 3.681950 6.778318 6.415724 3.231443 1.763963 0.000000 9.843362 4.158374 5.430979 6.636233 6.964786 4.225143 3.510447 5.644601 4.754172 5.920506 2.171443 4.328933 6.901885 1.094615 2.698394 7.279770 5.695511 7.851920 7.475042 8.529249 8.177575 7.397104 8.662629 3.756807 5.764253 5.147332 4.764590 6.364571 6.789381 2.503285 4.817945 3.486994 7.745210 7.078591 4.578842 1.767460 1.769429 0.000000 10.369778 4.701724 6.451121 7.480016 8.425077 4.256456 2.766194 4.993702 3.368593 4.781613 2.178728 5.043710 6.518291 2.792707 1.096077 7.193944 7.132997 8.220510 7.149161 9.075185 8.103996 8.538317 9.002566 2.514670 4.773206 3.068512 3.672180 5.536100 5.244659 3.058152 5.186122 4.784457 6.990615 6.979191 4.677983 3.816063 2.631473 3.085357 0.000000 11.322807 5.353419 6.504180 7.485543 8.437916 4.837551 3.478868 5.861002 4.034814 5.540160 2.176991 5.107455 7.329340 2.704639 1.094255 8.083824 7.185339 8.931213 8.271566 9.832867 9.228693 8.529779 9.949560 3.719505 5.928451 4.007818 3.861548 6.023664 6.194682 2.495534 5.138842 4.561286 7.918765 7.556531 5.617982 3.705088 3.090203 2.433539 1.769270 0.000000 11.108553 5.190651 6.170031 6.962105 8.294788 4.296105 2.795564 4.921027 2.691398 4.239518 2.197428 4.706318 6.406737 3.476352 1.092450 7.391058 7.100918 8.379640 7.635800 9.430758 8.766447 8.150903 9.584523 3.123418 5.016575 2.450141 2.498482 4.735022 4.741972 2.480229 4.479090 4.521698 6.808646 6.657011 5.386460 4.347660 3.816157 3.697951 1.769852 1.765855 0.000000 6.046908 2.672168 2.128053 3.232620 2.152951 3.359617 4.635196 4.390110 5.692589 5.512490 4.911377 2.846797 4.411485 4.447199 6.436204 4.102853 1.077057 3.755188 4.830719 4.208203 5.198454 3.155054 4.901241 5.087840 4.926884 6.653698 5.929233 5.538101 6.460463 4.843372 3.831190 2.781203 5.504523 4.201215 3.465307 3.421549 4.855327 5.138677 6.804459 6.887480 7.014503 0.000000 4.873909 4.184523 3.122953 2.978125 2.788943 4.294150 5.832444 3.964372 6.169338 5.079303 6.886356 4.184287 2.730417 7.057359 8.272096 2.148875 3.014234 1.083009 3.384248 2.138910 3.866875 2.710639 3.372496 6.178523 4.550480 7.059816 6.590461 4.895108 5.607357 6.869531 4.648466 5.001197 3.398797 2.345883 4.498716 6.313147 7.293542 8.001446 8.529051 9.061821 8.489852 3.650719 0.000000 4.870729 3.564794 5.263675 5.886498 6.236829 3.830446 4.618157 2.933209 5.008596 4.162905 6.011679 5.089286 2.752037 6.240132 6.878771 2.158828 5.512906 3.387517 1.084315 3.870461 2.134827 6.385024 3.373719 4.159091 2.229302 5.311071 5.993448 4.879085 4.146081 6.628587 5.617092 5.839262 2.850738 3.799751 2.883129 6.024945 5.876378 7.328570 6.582188 7.864848 7.128644 5.463615 4.290286 0.000000 2.876118 5.279381 4.999977 5.149531 3.911746 5.957169 7.473877 5.790122 8.117336 7.147965 8.438473 6.064453 4.689057 8.223855 9.840391 3.417125 4.281109 2.157821 3.869108 1.082828 3.405431 4.491620 2.152854 7.574201 6.030704 8.926753 8.672768 7.173802 7.608048 8.587562 6.773894 6.653386 5.271964 4.670745 5.369460 7.379424 8.249193 9.138339 9.934954 10.577003 10.249041 4.440664 2.467903 4.953276 0.000000 2.873850 4.801098 6.554334 7.232229 6.816743 5.628804 6.565904 5.133482 7.268733 6.522421 7.738338 6.719705 4.696278 7.532901 8.697957 3.418460 6.297997 3.866757 2.155883 3.404012 1.082828 7.322971 2.154263 6.035302 4.534363 7.612491 8.223570 7.157702 6.597441 8.393992 7.470018 7.304061 4.929241 5.541892 4.107763 7.134340 7.025422 8.554637 8.318899 9.568323 9.148624 6.023148 4.949669 2.462226 4.298212 0.000000 7.571176 5.772565 3.138610 2.100956 2.153681 5.528397 6.898510 5.673173 7.077496 6.249861 7.502192 4.494381 4.840427 7.755587 8.934460 4.999886 3.141997 4.170686 6.342667 4.975160 6.914522 1.078891 6.311669 7.644574 6.617791 8.132194 7.008496 5.594643 7.006292 7.024092 4.590090 5.029553 5.518109 3.871378 6.484795 6.926055 8.379584 8.435257 9.532889 9.501165 9.054295 4.168951 3.124813 7.116061 4.788225 7.989849 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3607061 0.1491026 0.1315104 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= 1.46D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.49D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39226572148 -1400.39226572 1 1.395090175475e+03 -7.608329965448e+03 2.648019381854e+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. PT1342.900S Tue Aug 31 14:45:19 2021 GINC-DEPAZ03 PAULAPLA 31-Aug-2021 0 Wavefunction ipconazole_RRSCONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3922657 RMSD=3.467e-09 Dipole=-2.8660787,1.668949,-0.2650017 Quadrupole=-4.9676502,3.0549896,1.9126606,-0.3517911,-4.3248451,0.0272153 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0880947147 1.3781286811 1.7134031977 0 -0.8386526135 0.0802114051 1.1933787104 0 -0.5431245374 -2.0410754111 -0.7436229916 0 -0.2304601067 -2.450083896 -2.0054904413 0 1.3040059936 -3.2093264553 -0.5298697627 0 -1.6929145625 0.106446151 0.0407707093 0 -3.1320199051 0.6438723867 0.3503644053 0 -1.229107768 1.1505001829 -1.0115597573 0 -3.676205855 1.0562403122 -1.042496787 0 -2.4378026323 1.2776972375 -1.9484079896 0 -4.1094015232 -0.2296587859 1.1611109994 0 -1.7983029732 -1.3493104976 -0.4412875789 0 0.1049638593 0.9752247919 -1.7487467164 0 -3.555822305 -0.6463461005 2.5307375022 0 -5.4405385641 0.5148644255 1.3545075783 0 1.3449780345 1.080217567 -0.8863030303 0 0.379721915 -2.5045861263 0.1144559666 0 2.3231853276 0.0833142215 -0.9154848468 0 1.5600389926 2.1876893435 -0.0543183815 0 3.4723388138 0.162602778 -0.1284426258 0 2.6985280431 2.2890571178 0.741061177 0 0.8853306715 -3.1359717122 -1.8229827335 0 3.6410127622 1.2659494801 0.6976090763 0 -2.954893479 1.5537133039 0.9395616256 0 -1.1642372752 2.0857937552 -0.4414539695 0 -4.2919701437 1.9536734866 -0.9694129179 0 -4.3148948603 0.2641543798 -1.4438494349 0 -2.3835919861 0.5137699743 -2.7302213356 0 -2.4463387529 2.248204652 -2.4488853671 0 -4.3242459806 -1.1365669853 0.582244307 0 -2.4079457294 -1.4073682073 -1.3396968406 0 -2.2881657593 -1.9363653632 0.3331393126 0 0.1464497264 1.7705855764 -2.5032417982 0 0.1166439115 0.033648149 -2.2981336934 0 -0.6462746402 0.9918315506 1.4476819846 0 -2.6575711983 -1.2596316462 2.4506451215 0 -3.3015634169 0.2366556638 3.1273760665 0 -4.3070979415 -1.2186482145 3.0841249097 0 -5.2798385566 1.4560363143 1.8927963777 0 -6.1366456663 -0.0911349898 1.9423798353 0 -5.925076205 0.7494541295 0.4039087199 0 0.3346736859 -2.3205052714 1.1747088957 0 2.1919834737 -0.7754138789 -1.5622310421 0 0.8297063731 2.9883305456 -0.0178915233 0 4.2159581358 -0.6239451002 -0.158262376 0 2.8489663314 3.148838759 1.3818887146 0 1.4075882733 -3.5995964798 -2.6453608052 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/CONF21/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 CONF21 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 2164.8819371369 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 -0.0613631807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.089446 0.000000 7.031256 2.887762 0.000000 7.534747 4.123719 1.362849 0.000000 6.355812 4.287380 2.195995 2.260197 0.000000 7.099082 1.434907 2.559129 3.586336 4.505720 0.000000 8.364645 2.507573 3.886918 4.851976 5.941404 1.567067 0.000000 6.883624 2.481880 3.275442 3.866446 5.065252 1.553243 2.394281 0.000000 9.193017 3.742122 4.415755 5.009474 6.577261 2.451331 1.551209 2.449108 0.000000 8.370070 3.723181 4.006939 4.332663 6.012218 2.425597 2.483551 1.534538 1.550278 0.000000 9.353285 3.285553 4.430302 5.477576 6.406467 2.684686 1.541312 3.862827 2.587872 3.838681 0.000000 7.713889 2.374152 1.464725 2.473169 3.618263 1.537112 2.525528 2.626451 3.110409 3.095406 3.026958 0.000000 6.081152 3.216763 3.244743 3.451256 4.520380 2.681327 3.872225 1.534247 3.847414 2.568466 5.261168 3.276483 0.000000 8.915371 3.114390 4.662945 5.906680 6.289206 3.199540 2.568715 4.603274 3.959962 5.001465 1.534912 3.523630 5.860446 0.000000 10.570059 4.625175 5.909285 6.872076 7.931542 3.992167 2.520755 4.872213 3.025159 4.528530 1.537414 4.468323 6.371398 2.506807 0.000000 4.567072 3.177000 3.650720 4.024626 4.304522 3.322121 4.665110 2.578090 5.023670 3.934018 5.971427 3.997607 1.514090 6.218925 7.168270 0.000000 6.308794 3.054454 1.342679 2.206687 1.328953 3.334478 4.722370 4.149205 5.519835 5.147768 5.140332 2.527312 3.956779 4.977949 6.673098 3.845004 0.000000 4.028935 3.800597 3.571876 3.758633 3.468272 4.128440 5.628131 3.710378 6.079096 5.016023 6.766711 4.389071 2.531864 6.853582 8.100278 1.396982 3.396330 0.000000 4.028325 3.428109 4.772933 5.340590 5.423973 3.862942 4.956063 3.125926 5.447470 4.516459 6.281990 4.892706 2.541338 6.394240 7.334250 1.401764 4.841393 2.398415 0.000000 2.735062 4.509839 4.621535 4.905116 4.028985 5.168329 6.639159 4.884612 7.261940 6.283747 7.700624 5.492123 3.824259 7.557823 9.042268 2.437629 4.091109 1.395090 2.786281 0.000000 2.735922 4.194668 5.609157 6.211439 5.813104 4.953682 6.070796 4.449080 6.733361 5.885404 7.271057 5.903995 3.827777 7.136976 8.352753 2.437561 5.361764 2.783941 1.392502 2.424176 0.000000 7.109596 4.734384 2.098642 1.322399 1.361180 4.542488 5.928724 4.847999 6.244311 5.526248 6.503754 3.507582 4.185262 6.699026 7.965028 4.343374 2.099513 3.640712 5.650201 4.521578 6.268408 0.000000 1.771572 4.660382 5.524542 6.008657 5.195806 5.497878 6.810399 5.162621 7.524203 6.629747 7.906997 6.141891 4.309619 7.668877 9.136204 2.795541 5.019265 2.395280 2.396967 1.388591 1.391731 5.772701 0.000000 8.082037 2.591159 4.644593 5.668003 6.556219 2.120141 1.098334 2.635866 2.167101 2.946852 2.135975 3.416430 4.113925 2.780866 2.725769 4.695410 5.316978 5.784582 4.666298 6.662217 5.704499 6.661240 6.606612 0.000000 6.651004 2.607881 4.184272 4.887979 5.842802 2.104723 2.564816 1.097271 2.780507 2.132111 4.074743 3.493133 2.133834 4.692354 4.896943 2.739569 4.874878 4.049290 2.753532 5.029362 4.044826 5.777213 5.006000 2.323093 0.000000 9.773145 4.484744 5.482959 6.079671 7.626580 3.344818 2.191546 3.166700 1.090822 2.203023 3.056044 4.172169 4.571406 4.421885 2.964791 5.704824 6.547943 6.874695 5.927746 8.012469 7.204531 7.310097 8.135364 2.364725 3.174730 0.000000 9.981252 4.367272 4.475562 4.936105 6.668769 3.017242 2.182334 3.239532 1.093804 2.192105 2.659304 3.153036 4.487063 4.147595 3.026670 5.745518 5.668656 6.661530 6.336058 7.898203 7.619853 6.224704 8.299753 3.032031 3.774892 1.755019 0.000000 8.736076 4.239039 3.723054 3.734386 5.683430 2.884674 3.172866 2.166116 2.193978 1.094420 4.321293 3.008795 2.714617 5.513409 5.101954 4.197991 4.983830 5.062836 5.051207 6.417515 6.405419 4.982926 6.972206 3.856835 3.032580 2.969120 2.333879 0.000000 8.651553 4.533314 4.992802 5.213505 6.894371 3.369446 3.298460 2.180026 2.216141 1.091987 4.683765 4.170433 2.935952 5.865665 5.141546 4.263794 6.094781 5.457694 4.667834 6.690660 6.053683 6.362478 6.922507 3.496072 2.387455 2.383683 2.904833 1.758224 0.000000 9.807924 3.742111 4.107668 5.018045 6.100029 2.960098 2.155258 4.165425 2.805021 3.973857 1.097145 2.733727 5.432410 2.151143 2.137692 6.261858 4.921140 6.922402 6.788277 7.935972 7.815336 6.076383 8.320501 3.039804 4.627874 3.458073 2.463161 4.178777 4.916397 0.000000 8.559850 3.330472 2.057777 2.504392 4.204933 2.169930 2.754665 2.835494 2.786786 2.753361 3.245919 1.087278 3.486945 4.108167 4.488912 4.525272 3.330096 4.978523 5.506500 6.205618 6.638463 3.750641 6.920054 3.776529 3.815211 3.870822 2.537970 2.371692 3.820338 2.727526 0.000000 8.203671 2.628247 2.053180 3.157095 3.907546 2.147762 2.714777 3.529668 3.574174 3.944369 2.629693 1.088272 4.305656 2.846145 4.121793 4.877145 2.736480 5.186784 5.653904 6.148344 6.548871 4.019826 6.748542 3.604570 4.247467 4.565553 3.479599 3.923831 5.027455 2.201671 1.758569 0.000000 6.507993 4.182439 4.254472 4.266599 5.480297 3.553114 4.490091 2.121740 4.154126 2.688706 5.961605 4.215148 1.097079 6.699950 6.904600 2.127809 5.018351 3.178999 2.858223 4.391676 4.160219 5.008293 4.765719 4.638778 2.463377 4.699545 4.826515 2.834116 2.636973 6.161078 4.240066 5.264399 0.000000 6.528046 3.620141 2.675122 2.524885 3.879880 2.958086 4.235650 2.171101 4.124079 2.862720 5.467647 3.004575 1.090197 6.104703 6.667506 2.144150 3.511756 2.604421 3.428993 3.998109 4.581452 3.295927 4.786880 4.714617 3.049462 4.988775 4.519012 2.582324 3.390556 5.421022 3.060830 4.072795 1.749260 0.000000 5.753505 0.965780 3.743125 4.893269 5.036272 1.964373 2.739363 2.532339 3.922451 3.850288 3.683396 3.221230 3.283564 3.510285 4.818832 3.069265 3.880090 3.902263 2.924705 4.487178 3.656475 5.484690 4.361030 2.429736 2.243629 4.478681 4.727499 4.549911 4.472353 4.336650 4.077882 3.537280 4.104226 3.940976 0.000000 8.215634 2.585414 3.909589 5.212023 5.327182 2.933296 2.873953 4.453774 4.313110 5.083110 2.198080 3.018221 5.501007 1.090591 3.477824 5.712313 4.029000 6.159730 5.995590 6.800753 6.648584 5.859753 7.008841 3.207286 4.667564 4.969244 4.498415 5.482827 6.029505 2.506765 3.801425 2.253499 6.448701 5.649756 3.181247 0.000000 8.584209 3.135403 5.270833 6.557176 6.816268 3.483079 2.811826 4.718154 4.266136 5.252945 2.176293 4.184548 5.993871 1.095590 2.792074 6.197706 5.490351 6.928639 6.129020 7.516089 6.775540 7.308266 7.427151 2.577082 4.552365 4.551125 4.682275 5.935563 5.989360 3.067461 4.843151 3.681950 6.778318 6.415724 3.231443 1.763963 0.000000 9.843362 4.158374 5.430979 6.636233 6.964786 4.225143 3.510447 5.644601 4.754172 5.920506 2.171443 4.328933 6.901885 1.094615 2.698394 7.279770 5.695511 7.851920 7.475042 8.529249 8.177575 7.397104 8.662629 3.756807 5.764253 5.147332 4.764590 6.364571 6.789381 2.503285 4.817945 3.486994 7.745210 7.078591 4.578842 1.767460 1.769429 0.000000 10.369778 4.701724 6.451121 7.480016 8.425077 4.256456 2.766194 4.993702 3.368593 4.781613 2.178728 5.043710 6.518291 2.792707 1.096077 7.193944 7.132997 8.220510 7.149161 9.075185 8.103996 8.538317 9.002566 2.514670 4.773206 3.068512 3.672180 5.536100 5.244659 3.058152 5.186122 4.784457 6.990615 6.979191 4.677983 3.816063 2.631473 3.085357 0.000000 11.322807 5.353419 6.504180 7.485543 8.437916 4.837551 3.478868 5.861002 4.034814 5.540160 2.176991 5.107455 7.329340 2.704639 1.094255 8.083824 7.185339 8.931213 8.271566 9.832867 9.228693 8.529779 9.949560 3.719505 5.928451 4.007818 3.861548 6.023664 6.194682 2.495534 5.138842 4.561286 7.918765 7.556531 5.617982 3.705088 3.090203 2.433539 1.769270 0.000000 11.108553 5.190651 6.170031 6.962105 8.294788 4.296105 2.795564 4.921027 2.691398 4.239518 2.197428 4.706318 6.406737 3.476352 1.092450 7.391058 7.100918 8.379640 7.635800 9.430758 8.766447 8.150903 9.584523 3.123418 5.016575 2.450141 2.498482 4.735022 4.741972 2.480229 4.479090 4.521698 6.808646 6.657011 5.386460 4.347660 3.816157 3.697951 1.769852 1.765855 0.000000 6.046908 2.672168 2.128053 3.232620 2.152951 3.359617 4.635196 4.390110 5.692589 5.512490 4.911377 2.846797 4.411485 4.447199 6.436204 4.102853 1.077057 3.755188 4.830719 4.208203 5.198454 3.155054 4.901241 5.087840 4.926884 6.653698 5.929233 5.538101 6.460463 4.843372 3.831190 2.781203 5.504523 4.201215 3.465307 3.421549 4.855327 5.138677 6.804459 6.887480 7.014503 0.000000 4.873909 4.184523 3.122953 2.978125 2.788943 4.294150 5.832444 3.964372 6.169338 5.079303 6.886356 4.184287 2.730417 7.057359 8.272096 2.148875 3.014234 1.083009 3.384248 2.138910 3.866875 2.710639 3.372496 6.178523 4.550480 7.059816 6.590461 4.895108 5.607357 6.869531 4.648466 5.001197 3.398797 2.345883 4.498716 6.313147 7.293542 8.001446 8.529051 9.061821 8.489852 3.650719 0.000000 4.870729 3.564794 5.263675 5.886498 6.236829 3.830446 4.618157 2.933209 5.008596 4.162905 6.011679 5.089286 2.752037 6.240132 6.878771 2.158828 5.512906 3.387517 1.084315 3.870461 2.134827 6.385024 3.373719 4.159091 2.229302 5.311071 5.993448 4.879085 4.146081 6.628587 5.617092 5.839262 2.850738 3.799751 2.883129 6.024945 5.876378 7.328570 6.582188 7.864848 7.128644 5.463615 4.290286 0.000000 2.876118 5.279381 4.999977 5.149531 3.911746 5.957169 7.473877 5.790122 8.117336 7.147965 8.438473 6.064453 4.689057 8.223855 9.840391 3.417125 4.281109 2.157821 3.869108 1.082828 3.405431 4.491620 2.152854 7.574201 6.030704 8.926753 8.672768 7.173802 7.608048 8.587562 6.773894 6.653386 5.271964 4.670745 5.369460 7.379424 8.249193 9.138339 9.934954 10.577003 10.249041 4.440664 2.467903 4.953276 0.000000 2.873850 4.801098 6.554334 7.232229 6.816743 5.628804 6.565904 5.133482 7.268733 6.522421 7.738338 6.719705 4.696278 7.532901 8.697957 3.418460 6.297997 3.866757 2.155883 3.404012 1.082828 7.322971 2.154263 6.035302 4.534363 7.612491 8.223570 7.157702 6.597441 8.393992 7.470018 7.304061 4.929241 5.541892 4.107763 7.134340 7.025422 8.554637 8.318899 9.568323 9.148624 6.023148 4.949669 2.462226 4.298212 0.000000 7.571176 5.772565 3.138610 2.100956 2.153681 5.528397 6.898510 5.673173 7.077496 6.249861 7.502192 4.494381 4.840427 7.755587 8.934460 4.999886 3.141997 4.170686 6.342667 4.975160 6.914522 1.078891 6.311669 7.644574 6.617791 8.132194 7.008496 5.594643 7.006292 7.024092 4.590090 5.029553 5.518109 3.871378 6.484795 6.926055 8.379584 8.435257 9.532889 9.501165 9.054295 4.168951 3.124813 7.116061 4.788225 7.989849 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3607061 0.1491026 0.1315104 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= 1.46D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.49D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39226572147 -1400.39226572 1 1.395090175475e+03 -7.608329965448e+03 2.648019381854e+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 5.0226 246.85 0.0123 0.000 87 91 -0.15147 88 90 0.15764 88 91 0.22319 89 90 0.56703 89 91 -0.24791 -1400.20768682 2 Singlet-A 5.4436 227.76 0.1299 0.000 88 90 -0.21181 89 90 0.28801 89 91 0.58491 89 92 -0.12743 3 Singlet-A 5.6258 220.39 0.0324 0.000 88 90 -0.16009 89 90 0.11154 89 92 0.67006 4 Singlet-A 5.7522 215.54 0.0003 0.000 89 93 0.49484 89 94 -0.43750 89 95 0.15720 5 Singlet-A 5.8633 211.46 0.0367 0.000 87 90 0.48468 87 91 -0.18108 88 90 0.37355 88 91 0.13849 89 91 0.16829 89 94 -0.13155 6 Singlet-A 5.9553 208.19 0.0018 0.000 87 90 0.12388 89 93 0.44432 89 94 0.49686 89 95 0.10771 7 Singlet-A 6.0185 206.01 0.0188 0.000 87 90 0.19613 87 91 0.48396 88 90 -0.16831 88 91 0.42859 8 Singlet-A 6.1248 202.43 0.0365 0.000 86 90 0.61631 87 91 0.21071 88 90 0.23713 9 Singlet-A 6.1696 200.96 0.0713 0.000 86 91 0.24494 87 90 -0.30712 87 91 -0.19931 88 91 0.37914 88 92 -0.32270 89 90 -0.13688 10 Singlet-A 6.2463 198.49 0.0028 0.000 86 91 0.38668 87 92 0.29084 88 91 0.10363 88 92 0.48401 PT63502S Tue Aug 31 15:29:34 2021 GINC-DEPAZ03 PAULAPLA 31-Aug-2021 0 Electronic spectrum ipconazole_RRS CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3922657 RMSD=3.359e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0880947147 1.3781286811 1.7134031977 0 -0.8386526135 0.0802114051 1.1933787104 0 -0.5431245374 -2.0410754111 -0.7436229916 0 -0.2304601067 -2.450083896 -2.0054904413 0 1.3040059936 -3.2093264553 -0.5298697627 0 -1.6929145625 0.106446151 0.0407707093 0 -3.1320199051 0.6438723867 0.3503644053 0 -1.229107768 1.1505001829 -1.0115597573 0 -3.676205855 1.0562403122 -1.042496787 0 -2.4378026323 1.2776972375 -1.9484079896 0 -4.1094015232 -0.2296587859 1.1611109994 0 -1.7983029732 -1.3493104976 -0.4412875789 0 0.1049638593 0.9752247919 -1.7487467164 0 -3.555822305 -0.6463461005 2.5307375022 0 -5.4405385641 0.5148644255 1.3545075783 0 1.3449780345 1.080217567 -0.8863030303 0 0.379721915 -2.5045861263 0.1144559666 0 2.3231853276 0.0833142215 -0.9154848468 0 1.5600389926 2.1876893435 -0.0543183815 0 3.4723388138 0.162602778 -0.1284426258 0 2.6985280431 2.2890571178 0.741061177 0 0.8853306715 -3.1359717122 -1.8229827335 0 3.6410127622 1.2659494801 0.6976090763 0 -2.954893479 1.5537133039 0.9395616256 0 -1.1642372752 2.0857937552 -0.4414539695 0 -4.2919701437 1.9536734866 -0.9694129179 0 -4.3148948603 0.2641543798 -1.4438494349 0 -2.3835919861 0.5137699743 -2.7302213356 0 -2.4463387529 2.248204652 -2.4488853671 0 -4.3242459806 -1.1365669853 0.582244307 0 -2.4079457294 -1.4073682073 -1.3396968406 0 -2.2881657593 -1.9363653632 0.3331393126 0 0.1464497264 1.7705855764 -2.5032417982 0 0.1166439115 0.033648149 -2.2981336934 0 -0.6462746402 0.9918315506 1.4476819846 0 -2.6575711983 -1.2596316462 2.4506451215 0 -3.3015634169 0.2366556638 3.1273760665 0 -4.3070979415 -1.2186482145 3.0841249097 0 -5.2798385566 1.4560363143 1.8927963777 0 -6.1366456663 -0.0911349898 1.9423798353 0 -5.925076205 0.7494541295 0.4039087199 0 0.3346736859 -2.3205052714 1.1747088957 0 2.1919834737 -0.7754138789 -1.5622310421 0 0.8297063731 2.9883305456 -0.0178915233 0 4.2159581358 -0.6239451002 -0.158262376 0 2.8489663314 3.148838759 1.3818887146 0 1.4075882733 -3.5995964798 -2.6453608052 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/CONF21/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 CONF21 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 2164.8819371369 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 -0.0613631807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.089446 0.000000 7.031256 2.887762 0.000000 7.534747 4.123719 1.362849 0.000000 6.355812 4.287380 2.195995 2.260197 0.000000 7.099082 1.434907 2.559129 3.586336 4.505720 0.000000 8.364645 2.507573 3.886918 4.851976 5.941404 1.567067 0.000000 6.883624 2.481880 3.275442 3.866446 5.065252 1.553243 2.394281 0.000000 9.193017 3.742122 4.415755 5.009474 6.577261 2.451331 1.551209 2.449108 0.000000 8.370070 3.723181 4.006939 4.332663 6.012218 2.425597 2.483551 1.534538 1.550278 0.000000 9.353285 3.285553 4.430302 5.477576 6.406467 2.684686 1.541312 3.862827 2.587872 3.838681 0.000000 7.713889 2.374152 1.464725 2.473169 3.618263 1.537112 2.525528 2.626451 3.110409 3.095406 3.026958 0.000000 6.081152 3.216763 3.244743 3.451256 4.520380 2.681327 3.872225 1.534247 3.847414 2.568466 5.261168 3.276483 0.000000 8.915371 3.114390 4.662945 5.906680 6.289206 3.199540 2.568715 4.603274 3.959962 5.001465 1.534912 3.523630 5.860446 0.000000 10.570059 4.625175 5.909285 6.872076 7.931542 3.992167 2.520755 4.872213 3.025159 4.528530 1.537414 4.468323 6.371398 2.506807 0.000000 4.567072 3.177000 3.650720 4.024626 4.304522 3.322121 4.665110 2.578090 5.023670 3.934018 5.971427 3.997607 1.514090 6.218925 7.168270 0.000000 6.308794 3.054454 1.342679 2.206687 1.328953 3.334478 4.722370 4.149205 5.519835 5.147768 5.140332 2.527312 3.956779 4.977949 6.673098 3.845004 0.000000 4.028935 3.800597 3.571876 3.758633 3.468272 4.128440 5.628131 3.710378 6.079096 5.016023 6.766711 4.389071 2.531864 6.853582 8.100278 1.396982 3.396330 0.000000 4.028325 3.428109 4.772933 5.340590 5.423973 3.862942 4.956063 3.125926 5.447470 4.516459 6.281990 4.892706 2.541338 6.394240 7.334250 1.401764 4.841393 2.398415 0.000000 2.735062 4.509839 4.621535 4.905116 4.028985 5.168329 6.639159 4.884612 7.261940 6.283747 7.700624 5.492123 3.824259 7.557823 9.042268 2.437629 4.091109 1.395090 2.786281 0.000000 2.735922 4.194668 5.609157 6.211439 5.813104 4.953682 6.070796 4.449080 6.733361 5.885404 7.271057 5.903995 3.827777 7.136976 8.352753 2.437561 5.361764 2.783941 1.392502 2.424176 0.000000 7.109596 4.734384 2.098642 1.322399 1.361180 4.542488 5.928724 4.847999 6.244311 5.526248 6.503754 3.507582 4.185262 6.699026 7.965028 4.343374 2.099513 3.640712 5.650201 4.521578 6.268408 0.000000 1.771572 4.660382 5.524542 6.008657 5.195806 5.497878 6.810399 5.162621 7.524203 6.629747 7.906997 6.141891 4.309619 7.668877 9.136204 2.795541 5.019265 2.395280 2.396967 1.388591 1.391731 5.772701 0.000000 8.082037 2.591159 4.644593 5.668003 6.556219 2.120141 1.098334 2.635866 2.167101 2.946852 2.135975 3.416430 4.113925 2.780866 2.725769 4.695410 5.316978 5.784582 4.666298 6.662217 5.704499 6.661240 6.606612 0.000000 6.651004 2.607881 4.184272 4.887979 5.842802 2.104723 2.564816 1.097271 2.780507 2.132111 4.074743 3.493133 2.133834 4.692354 4.896943 2.739569 4.874878 4.049290 2.753532 5.029362 4.044826 5.777213 5.006000 2.323093 0.000000 9.773145 4.484744 5.482959 6.079671 7.626580 3.344818 2.191546 3.166700 1.090822 2.203023 3.056044 4.172169 4.571406 4.421885 2.964791 5.704824 6.547943 6.874695 5.927746 8.012469 7.204531 7.310097 8.135364 2.364725 3.174730 0.000000 9.981252 4.367272 4.475562 4.936105 6.668769 3.017242 2.182334 3.239532 1.093804 2.192105 2.659304 3.153036 4.487063 4.147595 3.026670 5.745518 5.668656 6.661530 6.336058 7.898203 7.619853 6.224704 8.299753 3.032031 3.774892 1.755019 0.000000 8.736076 4.239039 3.723054 3.734386 5.683430 2.884674 3.172866 2.166116 2.193978 1.094420 4.321293 3.008795 2.714617 5.513409 5.101954 4.197991 4.983830 5.062836 5.051207 6.417515 6.405419 4.982926 6.972206 3.856835 3.032580 2.969120 2.333879 0.000000 8.651553 4.533314 4.992802 5.213505 6.894371 3.369446 3.298460 2.180026 2.216141 1.091987 4.683765 4.170433 2.935952 5.865665 5.141546 4.263794 6.094781 5.457694 4.667834 6.690660 6.053683 6.362478 6.922507 3.496072 2.387455 2.383683 2.904833 1.758224 0.000000 9.807924 3.742111 4.107668 5.018045 6.100029 2.960098 2.155258 4.165425 2.805021 3.973857 1.097145 2.733727 5.432410 2.151143 2.137692 6.261858 4.921140 6.922402 6.788277 7.935972 7.815336 6.076383 8.320501 3.039804 4.627874 3.458073 2.463161 4.178777 4.916397 0.000000 8.559850 3.330472 2.057777 2.504392 4.204933 2.169930 2.754665 2.835494 2.786786 2.753361 3.245919 1.087278 3.486945 4.108167 4.488912 4.525272 3.330096 4.978523 5.506500 6.205618 6.638463 3.750641 6.920054 3.776529 3.815211 3.870822 2.537970 2.371692 3.820338 2.727526 0.000000 8.203671 2.628247 2.053180 3.157095 3.907546 2.147762 2.714777 3.529668 3.574174 3.944369 2.629693 1.088272 4.305656 2.846145 4.121793 4.877145 2.736480 5.186784 5.653904 6.148344 6.548871 4.019826 6.748542 3.604570 4.247467 4.565553 3.479599 3.923831 5.027455 2.201671 1.758569 0.000000 6.507993 4.182439 4.254472 4.266599 5.480297 3.553114 4.490091 2.121740 4.154126 2.688706 5.961605 4.215148 1.097079 6.699950 6.904600 2.127809 5.018351 3.178999 2.858223 4.391676 4.160219 5.008293 4.765719 4.638778 2.463377 4.699545 4.826515 2.834116 2.636973 6.161078 4.240066 5.264399 0.000000 6.528046 3.620141 2.675122 2.524885 3.879880 2.958086 4.235650 2.171101 4.124079 2.862720 5.467647 3.004575 1.090197 6.104703 6.667506 2.144150 3.511756 2.604421 3.428993 3.998109 4.581452 3.295927 4.786880 4.714617 3.049462 4.988775 4.519012 2.582324 3.390556 5.421022 3.060830 4.072795 1.749260 0.000000 5.753505 0.965780 3.743125 4.893269 5.036272 1.964373 2.739363 2.532339 3.922451 3.850288 3.683396 3.221230 3.283564 3.510285 4.818832 3.069265 3.880090 3.902263 2.924705 4.487178 3.656475 5.484690 4.361030 2.429736 2.243629 4.478681 4.727499 4.549911 4.472353 4.336650 4.077882 3.537280 4.104226 3.940976 0.000000 8.215634 2.585414 3.909589 5.212023 5.327182 2.933296 2.873953 4.453774 4.313110 5.083110 2.198080 3.018221 5.501007 1.090591 3.477824 5.712313 4.029000 6.159730 5.995590 6.800753 6.648584 5.859753 7.008841 3.207286 4.667564 4.969244 4.498415 5.482827 6.029505 2.506765 3.801425 2.253499 6.448701 5.649756 3.181247 0.000000 8.584209 3.135403 5.270833 6.557176 6.816268 3.483079 2.811826 4.718154 4.266136 5.252945 2.176293 4.184548 5.993871 1.095590 2.792074 6.197706 5.490351 6.928639 6.129020 7.516089 6.775540 7.308266 7.427151 2.577082 4.552365 4.551125 4.682275 5.935563 5.989360 3.067461 4.843151 3.681950 6.778318 6.415724 3.231443 1.763963 0.000000 9.843362 4.158374 5.430979 6.636233 6.964786 4.225143 3.510447 5.644601 4.754172 5.920506 2.171443 4.328933 6.901885 1.094615 2.698394 7.279770 5.695511 7.851920 7.475042 8.529249 8.177575 7.397104 8.662629 3.756807 5.764253 5.147332 4.764590 6.364571 6.789381 2.503285 4.817945 3.486994 7.745210 7.078591 4.578842 1.767460 1.769429 0.000000 10.369778 4.701724 6.451121 7.480016 8.425077 4.256456 2.766194 4.993702 3.368593 4.781613 2.178728 5.043710 6.518291 2.792707 1.096077 7.193944 7.132997 8.220510 7.149161 9.075185 8.103996 8.538317 9.002566 2.514670 4.773206 3.068512 3.672180 5.536100 5.244659 3.058152 5.186122 4.784457 6.990615 6.979191 4.677983 3.816063 2.631473 3.085357 0.000000 11.322807 5.353419 6.504180 7.485543 8.437916 4.837551 3.478868 5.861002 4.034814 5.540160 2.176991 5.107455 7.329340 2.704639 1.094255 8.083824 7.185339 8.931213 8.271566 9.832867 9.228693 8.529779 9.949560 3.719505 5.928451 4.007818 3.861548 6.023664 6.194682 2.495534 5.138842 4.561286 7.918765 7.556531 5.617982 3.705088 3.090203 2.433539 1.769270 0.000000 11.108553 5.190651 6.170031 6.962105 8.294788 4.296105 2.795564 4.921027 2.691398 4.239518 2.197428 4.706318 6.406737 3.476352 1.092450 7.391058 7.100918 8.379640 7.635800 9.430758 8.766447 8.150903 9.584523 3.123418 5.016575 2.450141 2.498482 4.735022 4.741972 2.480229 4.479090 4.521698 6.808646 6.657011 5.386460 4.347660 3.816157 3.697951 1.769852 1.765855 0.000000 6.046908 2.672168 2.128053 3.232620 2.152951 3.359617 4.635196 4.390110 5.692589 5.512490 4.911377 2.846797 4.411485 4.447199 6.436204 4.102853 1.077057 3.755188 4.830719 4.208203 5.198454 3.155054 4.901241 5.087840 4.926884 6.653698 5.929233 5.538101 6.460463 4.843372 3.831190 2.781203 5.504523 4.201215 3.465307 3.421549 4.855327 5.138677 6.804459 6.887480 7.014503 0.000000 4.873909 4.184523 3.122953 2.978125 2.788943 4.294150 5.832444 3.964372 6.169338 5.079303 6.886356 4.184287 2.730417 7.057359 8.272096 2.148875 3.014234 1.083009 3.384248 2.138910 3.866875 2.710639 3.372496 6.178523 4.550480 7.059816 6.590461 4.895108 5.607357 6.869531 4.648466 5.001197 3.398797 2.345883 4.498716 6.313147 7.293542 8.001446 8.529051 9.061821 8.489852 3.650719 0.000000 4.870729 3.564794 5.263675 5.886498 6.236829 3.830446 4.618157 2.933209 5.008596 4.162905 6.011679 5.089286 2.752037 6.240132 6.878771 2.158828 5.512906 3.387517 1.084315 3.870461 2.134827 6.385024 3.373719 4.159091 2.229302 5.311071 5.993448 4.879085 4.146081 6.628587 5.617092 5.839262 2.850738 3.799751 2.883129 6.024945 5.876378 7.328570 6.582188 7.864848 7.128644 5.463615 4.290286 0.000000 2.876118 5.279381 4.999977 5.149531 3.911746 5.957169 7.473877 5.790122 8.117336 7.147965 8.438473 6.064453 4.689057 8.223855 9.840391 3.417125 4.281109 2.157821 3.869108 1.082828 3.405431 4.491620 2.152854 7.574201 6.030704 8.926753 8.672768 7.173802 7.608048 8.587562 6.773894 6.653386 5.271964 4.670745 5.369460 7.379424 8.249193 9.138339 9.934954 10.577003 10.249041 4.440664 2.467903 4.953276 0.000000 2.873850 4.801098 6.554334 7.232229 6.816743 5.628804 6.565904 5.133482 7.268733 6.522421 7.738338 6.719705 4.696278 7.532901 8.697957 3.418460 6.297997 3.866757 2.155883 3.404012 1.082828 7.322971 2.154263 6.035302 4.534363 7.612491 8.223570 7.157702 6.597441 8.393992 7.470018 7.304061 4.929241 5.541892 4.107763 7.134340 7.025422 8.554637 8.318899 9.568323 9.148624 6.023148 4.949669 2.462226 4.298212 0.000000 7.571176 5.772565 3.138610 2.100956 2.153681 5.528397 6.898510 5.673173 7.077496 6.249861 7.502192 4.494381 4.840427 7.755587 8.934460 4.999886 3.141997 4.170686 6.342667 4.975160 6.914522 1.078891 6.311669 7.644574 6.617791 8.132194 7.008496 5.594643 7.006292 7.024092 4.590090 5.029553 5.518109 3.871378 6.484795 6.926055 8.379584 8.435257 9.532889 9.501165 9.054295 4.168951 3.124813 7.116061 4.788225 7.989849 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3607061 0.1491026 0.1315104 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= 1.09D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 9.37D-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= 1237 1231 1231 1237 1237 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39855916639 -1400.45633128022 -0.057772113827 -1400.45630491045 0.000026369767 -1400.45660034421 -0.000295433757 -1400.45662521832 -0.000024874117 -1400.45662878017 -0.000003561847 -1400.45662903209 -0.000000251918 -1400.45662905300 -0.000000020917 -1400.45662905625 -0.000000003244 -1400.45662905666 -0.000000000416 -1400.45662905681 -0.000000000141 -1400.45662905648 0.000000000326 -1400.45662906 12 1.394818213288e+03 -7.608401486037e+03 2.648298501294e+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. PT55673.600S Tue Aug 31 16:08:20 2021 GINC-DEPAZ03 PAULAPLA 31-Aug-2021 0 Single Point ipconazole_RRS CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4566291 RMSD=3.632e-09 Dipole=-2.8363731,1.639383,-0.2626145 Quadrupole=-5.1297663,3.1174303,2.012336,-0.2974317,-4.371348,-0.0633734 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0880947147 1.3781286811 1.7134031977 0 -0.8386526135 0.0802114051 1.1933787104 0 -0.5431245374 -2.0410754111 -0.7436229916 0 -0.2304601067 -2.450083896 -2.0054904413 0 1.3040059936 -3.2093264553 -0.5298697627 0 -1.6929145625 0.106446151 0.0407707093 0 -3.1320199051 0.6438723867 0.3503644053 0 -1.229107768 1.1505001829 -1.0115597573 0 -3.676205855 1.0562403122 -1.042496787 0 -2.4378026323 1.2776972375 -1.9484079896 0 -4.1094015232 -0.2296587859 1.1611109994 0 -1.7983029732 -1.3493104976 -0.4412875789 0 0.1049638593 0.9752247919 -1.7487467164 0 -3.555822305 -0.6463461005 2.5307375022 0 -5.4405385641 0.5148644255 1.3545075783 0 1.3449780345 1.080217567 -0.8863030303 0 0.379721915 -2.5045861263 0.1144559666 0 2.3231853276 0.0833142215 -0.9154848468 0 1.5600389926 2.1876893435 -0.0543183815 0 3.4723388138 0.162602778 -0.1284426258 0 2.6985280431 2.2890571178 0.741061177 0 0.8853306715 -3.1359717122 -1.8229827335 0 3.6410127622 1.2659494801 0.6976090763 0 -2.954893479 1.5537133039 0.9395616256 0 -1.1642372752 2.0857937552 -0.4414539695 0 -4.2919701437 1.9536734866 -0.9694129179 0 -4.3148948603 0.2641543798 -1.4438494349 0 -2.3835919861 0.5137699743 -2.7302213356 0 -2.4463387529 2.248204652 -2.4488853671 0 -4.3242459806 -1.1365669853 0.582244307 0 -2.4079457294 -1.4073682073 -1.3396968406 0 -2.2881657593 -1.9363653632 0.3331393126 0 0.1464497264 1.7705855764 -2.5032417982 0 0.1166439115 0.033648149 -2.2981336934 0 -0.6462746402 0.9918315506 1.4476819846 0 -2.6575711983 -1.2596316462 2.4506451215 0 -3.3015634169 0.2366556638 3.1273760665 0 -4.3070979415 -1.2186482145 3.0841249097 0 -5.2798385566 1.4560363143 1.8927963777 0 -6.1366456663 -0.0911349898 1.9423798353 0 -5.925076205 0.7494541295 0.4039087199 0 0.3346736859 -2.3205052714 1.1747088957 0 2.1919834737 -0.7754138789 -1.5622310421 0 0.8297063731 2.9883305456 -0.0178915233 0 4.2159581358 -0.6239451002 -0.158262376 0 2.8489663314 3.148838759 1.3818887146 0 1.4075882733 -3.5995964798 -2.6453608052