Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization ipconazole_RSR CONF7 gas EM64L-G16RevC.01 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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-2616776/Gau-26309.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616776/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF7/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RSR CONF7 gas 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 1.7269 1.403 0.9629 1.3368 1.4441 1.3418 1.312 1.3094 1.3467 1.5649 1.5656 1.5394 1.5297 1.5339 1.1008 1.5314 1.5352 1.0929 1.5189 1.0949 1.0902 1.0942 1.0916 1.5284 1.5271 1.0938 1.0898 1.0913 1.5079 1.0922 1.0945 1.0909 1.0898 1.0931 1.088 1.0936 1.0911 1.3935 1.3935 1.0792 1.3849 1.0823 1.3863 1.0832 1.3853 1.0808 1.3848 1.0812 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 21 110.0912 121.7003 109.3819 128.9166 102.7951 102.577 109.0052 113.7878 109.7782 105.8068 107.8622 110.3636 104.8679 116.717 106.9349 114.693 106.3234 106.64 103.8654 114.4989 110.1915 110.564 109.7971 107.8616 103.1912 110.6555 112.5693 110.8771 112.7091 106.9069 103.9916 110.2206 112.6228 109.5596 113.8351 106.6262 110.1901 112.7901 108.3913 109.0474 108.0004 108.2907 114.0345 106.9224 108.0858 110.5586 109.4377 107.567 115.5819 110.6288 107.0432 109.2829 107.9392 105.863 110.6152 112.5733 111.2867 107.1481 107.2959 107.6759 112.4075 111.0066 110.6022 108.4615 107.1214 107.0132 121.1571 121.0334 117.8071 110.3552 123.1519 126.4799 121.4034 120.0722 118.5209 121.5372 119.4788 118.9821 119.4813 120.3377 120.1801 119.2976 120.4204 120.2806 114.8903 121.7552 123.3496 119.7764 119.7548 120.4686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -165.9432 -48.1249 76.1131 -179.6294 -0.0065 -98.3526 24.1668 139.713 82.1046 -155.376 -39.8298 -0.1389 -178.9066 179.4488 0.6811 0.1507 179.3728 0.2134 178.9303 -0.2316 -179.4397 110.9982 -17.1363 -136.3698 -11.7453 -139.8797 100.8867 -129.8575 102.008 -17.2255 -134.1395 -13.4707 108.3136 -14.4919 106.1769 -132.0388 101.9387 -137.3926 -15.6082 -57.3869 -177.8937 63.7999 -176.0382 63.4549 -54.8515 68.8185 -51.6883 -169.9947 33.7982 -84.8562 155.5889 163.1471 44.4926 -75.0623 -79.2673 162.0783 42.5234 174.0205 -63.8613 56.0353 50.8182 172.9364 -67.167 -66.5875 55.5307 175.4273 35.7631 -81.5894 159.4747 -87.521 155.1265 36.1906 153.5835 36.231 -82.7049 69.4429 -55.4068 -170.297 -173.67 61.4804 -53.4099 -53.6068 -178.4565 66.6532 -43.6852 74.1252 -166.6052 74.815 -167.3747 -48.105 -165.3817 -47.5713 71.6984 177.7894 -62.3737 58.615 53.4854 173.3223 -65.689 -63.9848 55.8521 176.8409 63.2976 -58.3872 -177.0197 -173.9433 64.3719 -54.2605 -56.6569 -178.3417 63.0259 51.8071 -128.7716 177.3497 -3.229 -67.9642 111.4571 -179.8226 -0.511 0.7379 -179.9504 -179.6659 0.8327 -0.2258 -179.7272 -0.7024 178.955 179.9756 -0.367 -0.3134 -179.8721 179.1904 -0.3683 179.9567 0.1393 0.2987 -179.5187 -179.4587 0.3587 0.1006 179.918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2202.0616909227 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= 1.06D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.25D-07 NBFU= 656 Berny optimization. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00391 0.00411 0.00454 0.00480 0.00514 0.00664 0.00792 0.00998 0.01130 0.01580 0.01825 0.02177 0.02222 0.02238 0.02259 0.02279 0.02283 0.02285 0.02289 0.02318 0.02450 0.02609 0.02616 0.03024 0.03639 0.03785 0.03995 0.04205 0.04298 0.04438 0.04770 0.04855 0.04953 0.04996 0.05269 0.05322 0.05380 0.05434 0.05454 0.05539 0.05606 0.05711 0.05906 0.06099 0.06216 0.06445 0.06951 0.07065 0.07641 0.07917 0.09717 0.09808 0.10115 0.12197 0.12850 0.13266 0.14657 0.15215 0.15721 0.15989 0.15998 0.15999 0.16000 0.16000 0.16001 0.16006 0.16013 0.16026 0.16046 0.16297 0.16600 0.17138 0.17493 0.19651 0.21096 0.21522 0.22023 0.23191 0.23402 0.23748 0.23971 0.24780 0.24998 0.26490 0.27279 0.27860 0.28608 0.28765 0.28860 0.29229 0.29714 0.30199 0.30512 0.31994 0.33125 0.33637 0.34215 0.34302 0.34335 0.34374 0.34426 0.34443 0.34506 0.34559 0.34638 0.34685 0.34713 0.34769 0.34795 0.34817 0.34876 0.35135 0.35561 0.35683 0.35757 0.35858 0.35902 0.36128 0.36598 0.39115 0.40525 0.43174 0.43323 0.46836 0.47886 0.47947 0.48564 0.49914 0.53134 0.54898 0.57306 0.57822 0.61978 0.70038 -6.49711529e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.92049 1.96396 1.92998 1.97082 1.87192 1.81605 1.91912 1.96295 1.91218 1.98491 1.86858 1.93224 1.96242 1.87490 1.91357 1.89312 1.88541 1.98694 1.86192 1.88439 1.92801 1.90304 1.89715 2.02148 1.91840 1.86652 1.90230 1.88827 1.85976 1.92697 1.96100 1.93571 1.87697 1.87717 1.88287 1.94642 1.93326 1.92891 1.90023 1.87908 1.87359 2.11631 2.10846 2.05836 1.92770 2.14149 2.21398 2.11864 2.09431 2.07003 2.12026 2.08463 2.07819 2.08117 2.10691 2.09497 2.07818 2.10817 2.09681 2.00659 2.12291 2.15368 2.08682 2.08661 2.10972 -2.82474 -0.76361 1.39784 -3.13224 0.00259 -1.72810 0.40308 2.43953 1.42172 -2.73029 -0.69383 -0.00206 -3.13698 3.13210 -0.00282 -0.00239 3.13492 0.00056 3.13513 0.00122 -3.13601 1.95758 -0.27343 -2.35300 -0.18415 -2.41516 1.78845 -2.26124 1.79093 -0.28864 -2.35578 -0.24592 1.87428 -0.26858 1.84128 -2.32171 1.78342 -2.38991 -0.26972 -1.03083 -3.12512 1.07430 -3.09475 1.09415 -0.98962 1.16128 -0.93301 -3.01678 0.57243 -1.49074 2.70608 2.81627 0.75310 -1.33327 -1.40141 2.81861 0.73224 3.02906 -1.10710 0.96491 0.88954 3.03657 -1.17460 -1.17476 0.97226 3.04427 0.62851 -1.41810 2.78452 -1.52334 2.71324 0.63267 2.67364 0.62703 -1.45354 1.20958 -0.95546 -2.96767 -3.03572 1.08242 -0.92979 -0.92596 -3.09100 1.17997 -0.75711 1.29431 -2.89876 1.29946 -2.93231 -0.84219 -2.88617 -0.83476 1.25536 3.10556 -1.08236 1.02655 0.93048 3.02576 -1.14852 -1.12460 0.97067 3.07958 1.08470 -1.03465 -3.10888 -3.04103 1.12280 -0.95143 -0.98114 -3.10050 1.10846 0.88498 -2.26719 3.05837 -0.09380 -1.20918 1.92184 3.14071 -0.02274 0.00940 3.12913 -3.13556 0.02121 -0.00420 -3.13062 -0.00775 3.11648 -3.12778 -0.00355 -0.00252 -3.13617 3.12395 -0.00970 3.13436 0.00070 0.01002 -3.12364 -3.12933 0.00433 0.00437 3.13803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.000952 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.162497e-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 1.7583 1.4269 0.9644 1.3601 1.4571 1.3523 1.3241 1.3222 1.3597 1.5756 1.5751 1.5463 1.5397 1.5422 1.0998 1.5413 1.5458 1.0911 1.5291 1.096 1.0914 1.0959 1.0929 1.5371 1.536 1.0948 1.09 1.0903 1.5169 1.0924 1.096 1.0937 1.0922 1.0962 1.0898 1.0966 1.0938 1.4003 1.4005 1.0788 1.3916 1.0831 1.3933 1.0847 1.3909 1.0819 1.3908 1.0825 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.4909 121.5365 109.2535 129.2085 102.6026 102.7238 108.8036 113.6636 108.8403 106.1971 108.5041 110.6801 104.6547 116.1287 106.8761 114.9161 106.7735 106.8981 103.5862 114.505 109.5874 110.8883 110.2457 107.976 103.544 110.0358 112.5271 110.5806 112.9211 107.2523 104.0511 109.9585 112.4684 109.5593 113.7285 107.0612 110.7074 112.4399 107.4221 109.6414 108.4675 108.0257 113.8452 106.6808 107.9665 110.4707 109.0341 108.6957 115.8262 109.9171 106.9415 108.9929 108.189 106.5547 110.4077 112.358 110.9086 107.5418 107.5538 107.8798 111.5217 110.7691 110.5179 108.8744 107.6638 107.3479 121.254 120.8077 117.9357 110.4495 122.7006 126.8488 121.3886 119.9948 118.6051 121.4817 119.4414 119.0712 119.2437 120.7164 120.0325 119.0719 120.7874 120.1392 114.9704 121.6339 123.3953 119.5666 119.5557 120.8762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -161.819 -43.7242 80.1189 -179.4618 0.1325 -99.0214 23.0927 139.7688 81.4729 -156.413 -39.7369 -0.1013 -179.7344 179.4524 -0.1806 -0.1261 179.6237 0.0224 179.6366 0.0685 -179.6764 112.1583 -15.6696 -134.822 -10.5544 -138.3823 102.4653 -129.5674 102.6046 -16.5477 -134.9731 -14.0904 107.3898 -15.3858 105.497 -133.0229 102.1884 -136.9288 -15.4487 -59.0686 -179.0673 61.5445 -177.3197 62.6817 -56.7065 66.5293 -53.4693 -172.8575 32.8012 -85.4099 155.0508 161.3649 43.1539 -76.3854 -80.2915 161.4975 41.9582 173.5469 -63.4353 55.2819 50.9608 173.9786 -67.3041 -67.3128 55.7051 174.4223 36.0104 -81.2509 159.542 -87.2852 155.4535 36.2464 153.1875 35.9262 -83.2809 69.3002 -54.7507 -170.0392 -173.9381 62.011 -53.2775 -53.0597 -177.1105 67.6009 -43.3801 74.1578 -166.0879 74.452 -168.01 -48.2557 -165.3669 -47.829 71.9253 177.9392 -62.0108 58.8206 53.3144 173.3644 -65.8042 -64.4341 55.6159 176.4473 62.1505 -59.2799 -178.1239 -174.2358 64.3338 -54.5102 -56.212 -177.6424 63.5136 50.7228 -129.883 175.2524 -5.3534 -69.2626 110.1316 179.9508 -1.3008 0.5398 179.2882 -179.6562 1.2133 -0.2424 -179.373 -0.4437 178.5605 -179.209 -0.2049 -0.1443 -179.6895 178.9894 -0.5558 179.5847 0.0387 0.5736 -178.9723 -179.2964 0.2496 0.2518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0627362273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.193487 0.000000 6.250874 2.894436 0.000000 6.257739 3.954692 1.336803 0.000000 4.988228 4.259345 2.176452 2.241087 0.000000 7.005587 1.403006 2.503220 3.380447 4.407526 0.000000 8.448925 2.418110 3.831039 4.711250 5.848507 1.564883 0.000000 6.833381 2.488310 3.104303 3.403644 4.827169 1.565648 2.496973 0.000000 8.871500 3.343612 4.797918 5.392801 6.794935 2.452986 1.529659 2.403498 0.000000 8.305842 3.572081 4.272353 4.510416 6.197735 2.438338 2.388973 1.531375 1.518867 0.000000 8.888773 2.741332 4.742936 5.837754 6.549820 2.638179 1.533886 3.806689 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1.090279 4.684913 4.549064 2.818952 4.980059 2.741427 5.145333 5.664242 5.930452 6.395289 4.106544 6.502993 2.479307 3.617267 4.760783 4.725601 4.087908 5.251052 3.869685 1.771635 0.000000 6.510888 2.764243 4.725891 5.225530 6.015284 2.832192 3.358184 2.175623 2.919113 2.798000 3.998604 4.275274 1.092423 4.967273 5.109184 2.138474 5.269648 3.423365 2.597387 4.572086 3.988781 5.934639 4.783440 4.346011 3.056947 2.369093 3.917915 3.848828 2.896570 3.446457 4.753674 4.960484 0.000000 6.502449 3.893271 4.825273 4.849978 5.986141 3.529340 4.280919 2.139622 3.599135 2.682940 5.330095 4.634530 1.095993 6.254884 6.401325 2.130773 5.539368 2.884395 3.167117 4.177994 4.380342 5.554372 4.773006 5.025427 2.489069 3.386428 4.485320 3.546339 2.353730 5.002138 4.836977 5.569004 1.754103 0.000000 5.283753 0.964424 2.759932 3.703918 3.735422 1.970926 3.274113 2.584756 4.019755 3.943634 3.695340 2.750528 2.561115 5.180699 3.950172 2.231208 2.807074 2.871789 2.523485 3.589029 3.320713 4.123163 3.767097 4.035364 3.001745 3.995744 5.075113 4.569985 4.634052 3.326064 3.701780 3.177825 2.731544 3.630670 0.000000 10.797662 4.812696 6.900801 8.020616 8.705120 4.805121 3.486724 5.839021 4.026428 5.502961 2.175091 5.607010 6.360474 1.093673 2.701779 7.250632 7.406750 8.292342 7.355650 9.272768 8.443446 8.968837 9.330769 3.763638 6.774503 3.961830 3.921722 5.887021 6.211955 2.518218 5.963446 5.201162 5.680931 7.109479 5.745795 0.000000 10.552080 4.603280 6.653787 7.572423 8.605270 4.273190 2.823609 4.881678 2.687443 4.214215 2.198290 5.320196 5.366970 1.092153 3.480069 6.520403 7.389060 7.604164 6.813248 8.746450 8.066700 8.637080 8.940533 3.231034 5.868191 2.556890 2.399926 4.669247 4.746399 2.490093 5.501553 5.250129 4.682659 5.919043 5.473940 1.763219 0.000000 11.031245 4.815775 6.280234 7.243993 8.309669 4.298316 2.778252 5.233395 3.275523 4.626969 2.183291 4.852510 6.117383 1.096178 2.811229 7.180146 7.049114 8.049480 7.614222 9.157188 8.778772 8.344220 9.476552 2.591461 6.036511 3.671553 2.900186 4.721033 5.407499 3.070043 4.906906 4.522450 5.669569 6.764283 5.762834 1.766602 1.769048 0.000000 8.039137 2.442453 3.897393 5.227878 5.316363 2.891800 2.843015 4.446123 4.310300 5.052922 2.185249 3.041652 5.130499 3.472555 1.089817 5.382946 4.000750 6.001312 5.539810 6.674229 6.265429 5.869157 6.786394 3.113414 5.017185 4.554231 4.921687 5.342798 6.050175 2.472148 3.874500 2.328944 4.924506 6.166091 3.230862 3.696337 4.337378 3.828800 0.000000 9.667191 3.744130 4.680575 5.870429 6.429911 3.550351 2.812111 5.017328 4.224049 5.140771 2.180935 3.477824 6.015359 2.796830 1.096589 6.600681 5.129884 7.198391 6.971388 8.042666 7.844478 6.740348 8.331148 2.526718 5.576730 4.723993 4.455814 5.167074 6.177184 3.064661 3.870892 2.655349 5.812794 6.922295 4.631220 3.079182 3.825598 2.651799 1.778598 0.000000 9.496134 3.820940 5.599296 6.896941 7.076794 4.192675 3.505853 5.645311 4.761544 5.894751 2.175701 4.563180 6.249916 2.712494 1.093839 6.702541 5.762438 7.515962 6.720698 8.244522 7.526579 7.612596 8.240899 3.723101 6.385007 4.869725 5.085727 6.212079 6.825922 2.506269 5.208220 3.834026 5.792714 7.227356 4.692282 2.441470 3.705671 3.114704 1.762843 1.764739 0.000000 5.618925 2.948624 2.137457 3.238146 2.150046 3.491700 4.714004 4.498769 5.933015 5.795932 5.004508 2.864754 5.009600 6.500709 4.389653 4.448231 1.078756 4.281259 4.735090 4.420309 4.870993 3.152902 4.710909 4.947651 4.405718 6.244479 6.831881 5.988172 6.678498 5.027180 3.821286 2.724350 5.389428 5.974538 2.706481 6.940350 7.148028 6.795633 3.357492 4.689104 5.078945 0.000000 4.861297 4.056047 3.301829 2.818597 3.613668 3.816150 5.246019 2.908254 5.316628 4.201475 6.369788 4.019432 2.752421 7.663884 6.858379 2.156505 3.729373 1.083107 3.388375 2.133731 3.867470 3.012548 3.375108 5.705297 2.223721 5.498266 6.281561 4.539262 4.391333 6.208305 4.300117 5.001579 3.796033 2.900761 3.370533 8.492312 7.706535 8.022072 6.239939 7.228005 7.787950 4.505741 0.000000 4.868774 3.300929 5.412812 6.017048 5.938618 4.195923 5.029773 3.991725 5.052092 5.034497 5.197189 5.409750 2.734256 6.347931 5.903585 2.152090 5.372636 3.386256 1.084734 3.866317 2.141607 6.263927 3.379454 6.056931 4.590582 4.420698 6.070570 6.011629 5.185384 4.340429 6.194944 5.916293 2.336808 3.378469 2.825089 6.768107 6.235646 7.214272 5.419676 6.813431 6.352015 5.256300 4.291326 0.000000 2.862092 5.334698 4.457473 4.041593 3.380568 5.614874 7.164418 5.126891 7.487403 6.558121 8.007777 5.613655 4.696983 9.447148 8.195960 3.415356 4.102653 2.155192 3.863409 1.081859 3.397016 3.322044 2.147419 7.667767 4.556283 7.543233 8.518179 6.929665 6.786047 7.696816 6.125158 6.357844 5.533135 4.959694 4.418921 10.121166 9.608503 9.899242 7.345138 8.657364 8.990905 4.737905 2.462820 4.947955 0.000000 2.863787 4.806261 6.200890 6.688410 5.811017 5.896998 7.026271 5.822124 7.316999 7.131969 7.132271 6.697368 4.694672 8.435924 7.439274 3.418827 5.654017 3.867080 2.158020 3.398453 1.082539 6.426989 2.148964 7.951580 6.082979 6.812447 8.378915 7.983718 7.333133 6.309552 7.592239 7.119826 4.665317 5.256982 4.037363 8.747300 8.493555 9.277710 6.686500 8.337711 7.805121 5.475854 4.949944 2.474506 4.287278 0.000000 5.741212 5.631931 3.135188 2.101859 2.151703 5.338805 6.781710 5.161675 7.380032 6.357129 7.843709 4.483838 5.692087 9.217545 7.738906 5.058141 3.136994 3.867421 5.995129 3.841631 5.995659 1.079466 5.024307 6.805317 4.237439 7.887017 8.222125 6.208794 6.868242 7.978566 4.606403 5.134940 6.658608 6.044286 5.061086 9.994040 9.583448 9.316375 6.947060 7.782716 8.687791 4.166187 3.291983 6.955131 3.263408 6.946627 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3933589 0.1546340 0.1391031 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= 674 673 674 674 674 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 2192.8437343112 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 -0.0629408336 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2180.8439407634 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 -0.0617185146 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.4087022592 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 -0.0631611199 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2187.1127554743 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 -0.0623380546 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2190.3205072449 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 -0.0626969690 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2190.0245166668 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 -0.0626759950 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2190.6057019863 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 -0.0627268648 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2190.6391807801 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 -0.0627379164 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2190.3232185072 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 -0.0627126377 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2189.9567315850 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 -0.0626839515 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2189.8032380000 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 -0.0626758493 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2189.7592926935 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 -0.0626769630 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= 1.15D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.89D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.71183723740 -1399.27964157809 0.432195659313 -1400.35019245225 -1.070550874164 -1400.35658866032 -0.006396208064 -1400.37135651653 -0.014767856213 -1400.37209708497 -0.000740568440 -1400.37219612622 -0.000099041250 -1400.37220522010 -0.000009093881 -1400.37220582821 -0.000000608106 -1400.37220592909 -0.000000100887 -1400.37220593484 -0.000000005748 -1400.37220593576 -0.000000000917 -1400.37220593581 -0.000000000047 -1400.37220593569 0.000000000117 -1400.37220593582 -0.000000000132 -1400.37220593584 -0.000000000018 -1400.37220594 16 1.395753204883e+03 -7.683322423844e+03 2.685198058330e+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. -1.46512786e+00 -5.52761911e-01 4.70039558e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012960607 -0.003509488 0.005470339 0.003488163 0.000519086 0.012816697 -0.010974644 0.002082657 0.006450448 -0.002566955 0.004876500 -0.018697426 0.013504707 -0.004664624 0.005695740 -0.004666861 -0.002060621 -0.008724927 -0.003496874 -0.001258202 0.000283777 0.003319634 -0.000204543 -0.005085510 -0.004132147 0.003555794 -0.000767892 -0.001015459 0.001913664 -0.005208213 -0.000377393 0.000647402 0.001517727 -0.007266977 -0.004077428 -0.000343633 0.000332892 0.004768392 0.000014223 -0.004122200 0.002481416 0.000867333 0.001583949 -0.003561722 0.002605278 -0.001635161 0.000612877 -0.000127830 -0.005403267 -0.002177669 0.016628231 -0.000832204 -0.001586083 -0.004953975 -0.003110749 0.003023148 0.002741995 0.002760552 -0.002470254 -0.004140942 0.000123598 0.002161501 0.005123912 0.014300485 -0.003554810 -0.010387834 -0.005511908 0.001315574 -0.002446170 0.000325069 -0.000004102 0.000373762 -0.000025367 -0.000271738 0.001432888 0.000649232 0.000250943 0.000922616 -0.000861628 0.000012233 -0.000198110 -0.000420778 -0.001237515 -0.000666499 0.000396070 0.000971476 -0.000314577 0.001782474 0.000260571 -0.000419538 0.000323693 0.000818459 -0.000603457 0.000702197 0.000738741 0.000922936 -0.000514351 -0.000998351 0.000743151 0.000092594 0.000528896 -0.001335830 0.001455517 0.000495493 -0.000150188 -0.000579752 -0.000292865 0.001908571 -0.000018828 0.001452573 -0.000536431 -0.000688344 -0.001476568 -0.001428729 0.002143413 0.000486386 -0.000629177 -0.001036825 -0.001101897 -0.001454411 -0.000957046 0.000277557 0.001724918 -0.000708561 0.000685618 -0.000257998 -0.000497379 -0.000552532 -0.000385484 -0.000939991 0.000406843 0.000578794 0.000968281 -0.000607576 -0.000060611 0.000754989 0.000128258 0.000965062 0.000393531 0.000196529 -0.000463007 0.018697426 0.004100096 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37530393005 -1400.37531472257 -0.000010792524 -1400.37531468822 0.000000034354 -1400.37531485213 -0.000000163914 -1400.37531485677 -0.000000004639 -1400.37531485895 -0.000000002181 -1400.37531485905 -0.000000000092 -1400.37531485922 -0.000000000176 -1400.37531485905 0.000000000167 -1400.37531486 9 1.395144356654e+03 -7.658271679492e+03 2.673055392248e+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) PT156190S Thu Sep 2 09:11:39 2021 -1.49135100e+00 -5.42229969e-01 5.21490492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3753149 8.977E-9 1.085E-5 -3.8439837,0.5669764,3.2770074,2.5444582,-1.7653533,0.0775469 C01 [X(C18H24Cl1N3O1)] -1.4968297 0.6620638 -0.3335652 0.000015231 -0.000003382 0.000007028 -0.000003570 0.000011563 -0.000014966 0.000018740 -0.000037053 -0.000010412 0.000020067 0.000014902 0.000037192 -0.000039157 0.000015504 -0.000024069 0.000014314 -0.000004415 0.000015281 -0.000003642 0.000001300 -0.000004346 -0.000012490 0.000011190 -0.000004766 0.000002774 -0.000002067 0.000002782 0.000008468 -0.000012459 0.000002557 0.000002219 0.000009017 -0.000008220 -0.000005576 0.000003680 0.000004491 -0.000007164 0.000005843 0.000003300 -0.000004772 -0.000000499 0.000003662 -0.000002017 -0.000007114 0.000002802 0.000007348 -0.000015217 -0.000012275 0.000027282 0.000025029 -0.000028594 -0.000014979 0.000005340 0.000009638 0.000005266 -0.000001101 -0.000000260 0.000023427 -0.000007728 0.000015023 0.000009743 0.000001519 0.000010699 -0.000018767 -0.000007996 0.000024488 -0.000042669 0.000006757 -0.000028889 -0.000000972 -0.000000266 0.000003583 0.000000243 -0.000001920 -0.000003447 -0.000000157 -0.000000277 -0.000001751 0.000002207 -0.000000684 -0.000001076 0.000001224 0.000002150 0.000001736 -0.000001341 -0.000000679 0.000001028 -0.000003498 -0.000001277 0.000002178 0.000003235 0.000005248 -0.000000848 -0.000000781 0.000001180 -0.000002816 0.000001162 -0.000004772 -0.000002226 0.000000494 -0.000000492 0.000005327 0.000000603 -0.000008680 0.000000691 0.000000948 0.000000494 -0.000004025 0.000000924 -0.000004621 0.000002888 0.000002852 0.000002245 0.000002768 -0.000003104 0.000002061 0.000002242 0.000001638 0.000006183 0.000001166 0.000003589 -0.000000362 -0.000002502 -0.000006097 -0.000003280 0.000002178 -0.000000091 -0.000003277 -0.000001566 -0.000001985 0.000000094 -0.000001960 -0.000002121 0.000002020 0.000000391 0.000000801 -0.000002949 -0.000003855 0.000000152 -0.000000749 -0.000002248 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-DEPAZ20 PAULAPLA Optimization ipconazole_RSR CONF7 gas EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF7/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 1.7583 1.4269 0.9644 1.3601 1.4571 1.3523 1.3241 1.3222 1.3597 1.5756 1.5751 1.5463 1.5397 1.5422 1.0998 1.5413 1.5458 1.0911 1.5291 1.096 1.0914 1.0959 1.0929 1.5371 1.536 1.0948 1.09 1.0903 1.5169 1.0924 1.096 1.0937 1.0922 1.0962 1.0898 1.0966 1.0938 1.4003 1.4005 1.0788 1.3916 1.0831 1.3933 1.0847 1.3909 1.0819 1.3908 1.0825 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.4909 121.5365 109.2535 129.2085 102.6026 102.7238 108.8036 113.6636 108.8403 106.1971 108.5041 110.6801 104.6547 116.1287 106.8761 114.9161 106.7735 106.8981 103.5862 114.505 109.5874 110.8883 110.2457 107.976 103.544 110.0358 112.5271 110.5806 112.9211 107.2523 104.0511 109.9585 112.4684 109.5593 113.7285 107.0612 110.7074 112.4399 107.4221 109.6414 108.4675 108.0257 113.8452 106.6808 107.9665 110.4707 109.0341 108.6957 115.8262 109.9171 106.9415 108.9929 108.189 106.5547 110.4077 112.358 110.9086 107.5418 107.5538 107.8798 111.5217 110.7691 110.5179 108.8744 107.6638 107.3479 121.254 120.8077 117.9357 110.4495 122.7006 126.8488 121.3886 119.9948 118.6051 121.4817 119.4414 119.0712 119.2437 120.7164 120.0325 119.0719 120.7874 120.1392 114.9704 121.6339 123.3953 119.5666 119.5557 120.8762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -161.819 -43.7242 80.1189 -179.4618 0.1325 -99.0214 23.0927 139.7688 81.4729 -156.413 -39.7369 -0.1013 -179.7344 179.4524 -0.1806 -0.1261 179.6237 0.0224 179.6366 0.0685 -179.6764 112.1583 -15.6696 -134.822 -10.5544 -138.3823 102.4653 -129.5674 102.6046 -16.5477 -134.9731 -14.0904 107.3898 -15.3858 105.497 -133.0229 102.1884 -136.9288 -15.4487 -59.0686 -179.0673 61.5445 -177.3197 62.6817 -56.7065 66.5293 -53.4693 -172.8575 32.8012 -85.4099 155.0508 161.3649 43.1539 -76.3854 -80.2915 161.4975 41.9582 173.5469 -63.4353 55.2819 50.9608 173.9786 -67.3041 -67.3128 55.7051 174.4223 36.0104 -81.2509 159.542 -87.2852 155.4535 36.2464 153.1875 35.9262 -83.2809 69.3002 -54.7507 -170.0392 -173.9381 62.011 -53.2775 -53.0597 -177.1105 67.6009 -43.3801 74.1578 -166.0879 74.452 -168.01 -48.2557 -165.3669 -47.829 71.9253 177.9392 -62.0108 58.8206 53.3144 173.3644 -65.8042 -64.4341 55.6159 176.4473 62.1505 -59.2799 -178.1239 -174.2358 64.3338 -54.5102 -56.212 -177.6424 63.5136 50.7228 -129.883 175.2524 -5.3534 -69.2626 110.1316 179.9508 -1.3008 0.5398 179.2882 -179.6562 1.2133 -0.2424 -179.373 -0.4437 178.5605 -179.209 -0.2049 -0.1443 -179.6895 178.9894 -0.5558 179.5847 0.0387 0.5736 -178.9723 -179.2964 0.2496 0.2518 179.7978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00147 0.00272 0.00288 0.00362 0.00408 0.00464 0.00542 0.00614 0.00843 0.00949 0.01082 0.01611 0.01711 0.01747 0.01906 0.02077 0.02197 0.02247 0.02380 0.02541 0.02590 0.02821 0.02949 0.03698 0.03748 0.03889 0.03952 0.04092 0.04118 0.04193 0.04312 0.04391 0.04451 0.04531 0.04604 0.04623 0.04650 0.04754 0.04892 0.04941 0.05187 0.05301 0.05562 0.05875 0.05929 0.06064 0.06198 0.06942 0.07265 0.07774 0.07997 0.08281 0.08402 0.09464 0.10746 0.11329 0.11557 0.11618 0.11835 0.11896 0.11986 0.12156 0.12376 0.12605 0.12747 0.13174 0.14111 0.14207 0.15214 0.15464 0.16001 0.16490 0.17146 0.17508 0.18113 0.18629 0.19177 0.19344 0.19391 0.20224 0.20564 0.21597 0.22556 0.23322 0.24091 0.24497 0.25066 0.25395 0.25804 0.26075 0.26567 0.27646 0.28806 0.29093 0.29548 0.30085 0.31231 0.31402 0.32174 0.32382 0.32557 0.32581 0.32627 0.32859 0.33175 0.33205 0.33326 0.33463 0.33631 0.33785 0.33857 0.34002 0.34143 0.34203 0.34482 0.34902 0.35462 0.35845 0.36016 0.36059 0.36263 0.36753 0.37084 0.37477 0.40888 0.41042 0.42001 0.46169 0.46279 0.46356 0.50361 0.50746 0.51550 0.58224 0.59812 Angle between quadratic step and forces= 76.89 degrees. 1 2 0.00036777 0.00000009 0.00000006 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 3.32274 2.69649 1.82250 2.57023 2.75348 2.55551 2.50219 2.49860 2.56949 2.97743 2.97660 2.92209 2.90953 2.91437 2.07834 2.91268 2.92110 2.06197 2.88962 2.07107 2.06241 2.07086 2.06533 2.90462 2.90268 2.06880 2.05981 2.06033 2.86657 2.06438 2.07113 2.06674 2.06387 2.07148 2.05946 2.07225 2.06706 2.64624 2.64656 2.03855 2.62969 2.04678 2.63287 2.04985 2.62849 2.04442 2.62819 2.04570 2.03990 1.91098 2.12121 1.90683 2.25511 1.79075 1.79287 1.89898 1.98380 1.89962 1.85349 1.89375 1.93173 1.82657 2.02683 1.86534 2.00566 1.86355 1.86572 1.80792 1.99849 1.91266 1.93537 1.92415 1.88454 1.80718 1.92049 1.96397 1.93000 1.97085 1.87191 1.81603 1.91914 1.96294 1.91217 1.98494 1.86857 1.93221 1.96245 1.87487 1.91360 1.89312 1.88540 1.98697 1.86193 1.88437 1.92808 1.90300 1.89710 2.02155 1.91841 1.86648 1.90228 1.88825 1.85973 1.92698 1.96102 1.93572 1.87696 1.87717 1.88286 1.94642 1.93329 1.92890 1.90022 1.87909 1.87357 2.11628 2.10849 2.05837 1.92771 2.14153 2.21393 2.11863 2.09430 2.07005 2.12026 2.08465 2.07819 2.08119 2.10690 2.09496 2.07820 2.10814 2.09682 2.00661 2.12291 2.15365 2.08683 2.08664 2.10969 -2.82428 -0.76313 1.39834 -3.13220 0.00231 -1.72825 0.40304 2.43943 1.42197 -2.72992 -0.69354 -0.00177 -3.13696 3.13204 -0.00315 -0.00220 3.13502 0.00039 3.13525 0.00120 -3.13594 1.95753 -0.27349 -2.35309 -0.18421 -2.41523 1.78836 -2.26138 1.79079 -0.28881 -2.35573 -0.24592 1.87431 -0.26853 1.84127 -2.32169 1.78352 -2.38986 -0.26963 -1.03094 -3.12531 1.07415 -3.09481 1.09400 -0.98971 1.16116 -0.93322 -3.01693 0.57249 -1.49068 2.70615 2.81635 0.75318 -1.33318 -1.40135 2.81866 0.73231 3.02896 -1.10716 0.96485 0.88943 3.03650 -1.17468 -1.17483 0.97224 3.04424 0.62850 -1.41810 2.78453 -1.52341 2.71318 0.63262 2.67363 0.62703 -1.45353 1.20952 -0.95558 -2.96774 -3.03579 1.08230 -0.92987 -0.92607 -3.09116 1.17986 -0.75713 1.29430 -2.89878 1.29943 -2.93233 -0.84222 -2.88620 -0.83477 1.25533 3.10562 -1.08229 1.02661 0.93051 3.02578 -1.14850 -1.12459 0.97068 3.07959 1.08473 -1.03463 -3.10885 -3.04099 1.12284 -0.95138 -0.98108 -3.10044 1.10852 0.88528 -2.26689 3.05873 -0.09343 -1.20886 1.92216 3.14073 -0.02270 0.00942 3.12917 -3.13559 0.02118 -0.00423 -3.13065 -0.00774 3.11647 -3.12779 -0.00358 -0.00252 -3.13617 3.12395 -0.00970 3.13434 0.00068 0.01001 -3.12366 -3.12931 0.00436 0.00440 3.13806 0.00002 -0.00001 -0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 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0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 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 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00008 0.00005 0.00003 -0.00004 -0.00003 0.00009 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00008 -0.00009 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00003 0.00001 -0.00004 0.00003 -0.00005 0.00000 0.00004 -0.00005 0.00005 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00006 0.00008 -0.00091 -0.00095 -0.00093 -0.00019 0.00020 0.00025 0.00014 0.00017 -0.00024 -0.00034 -0.00032 -0.00020 0.00007 0.00024 0.00050 -0.00015 -0.00008 0.00010 -0.00018 0.00004 -0.00003 0.00015 0.00013 0.00018 0.00020 0.00018 0.00023 0.00027 0.00025 0.00030 -0.00014 -0.00008 -0.00010 -0.00017 -0.00011 -0.00013 -0.00024 -0.00018 -0.00020 0.00014 0.00022 0.00020 0.00010 0.00018 0.00016 0.00016 0.00024 0.00022 -0.00016 -0.00016 -0.00017 -0.00014 -0.00015 -0.00015 -0.00018 -0.00019 -0.00019 0.00006 0.00000 0.00002 0.00003 -0.00003 -0.00000 0.00003 -0.00002 -0.00000 0.00008 0.00006 0.00007 0.00019 0.00017 0.00018 0.00009 0.00007 0.00008 0.00008 0.00018 0.00013 0.00006 0.00016 0.00012 0.00011 0.00021 0.00016 0.00004 0.00005 0.00003 0.00007 0.00008 0.00006 0.00005 0.00006 0.00004 -0.00005 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00011 -0.00011 -0.00011 -0.00067 -0.00070 -0.00077 -0.00080 -0.00077 -0.00080 -0.00005 -0.00005 -0.00002 -0.00002 0.00006 0.00008 0.00003 0.00005 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00005 0.00012 -0.00008 0.00000 -0.00007 0.00002 -0.00003 -0.00003 -0.00006 -0.00008 0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00007 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00002 0.00001 0.00005 -0.00000 -0.00002 0.00000 -0.00008 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00003 0.00012 -0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00000 -0.00014 0.00003 0.00011 -0.00004 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00006 -0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00008 0.00005 0.00003 -0.00004 -0.00003 0.00009 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00008 -0.00009 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00003 0.00001 -0.00004 0.00003 -0.00005 0.00000 0.00004 -0.00005 0.00005 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00006 0.00008 -0.00091 -0.00095 -0.00093 -0.00019 0.00020 0.00025 0.00014 0.00017 -0.00024 -0.00034 -0.00032 -0.00020 0.00007 0.00024 0.00050 -0.00015 -0.00008 0.00010 -0.00018 0.00004 -0.00003 0.00015 0.00013 0.00018 0.00020 0.00018 0.00023 0.00027 0.00025 0.00030 -0.00014 -0.00008 -0.00010 -0.00017 -0.00011 -0.00013 -0.00024 -0.00018 -0.00020 0.00014 0.00022 0.00020 0.00010 0.00018 0.00016 0.00016 0.00024 0.00022 -0.00016 -0.00016 -0.00017 -0.00014 -0.00015 -0.00015 -0.00018 -0.00019 -0.00019 0.00006 0.00000 0.00002 0.00003 -0.00003 -0.00000 0.00003 -0.00002 -0.00000 0.00008 0.00006 0.00007 0.00019 0.00017 0.00018 0.00009 0.00007 0.00008 0.00008 0.00018 0.00013 0.00006 0.00016 0.00012 0.00011 0.00021 0.00016 0.00004 0.00005 0.00003 0.00007 0.00008 0.00006 0.00005 0.00006 0.00004 -0.00005 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00011 -0.00011 -0.00011 -0.00067 -0.00070 -0.00077 -0.00080 -0.00077 -0.00080 -0.00005 -0.00005 -0.00002 -0.00002 0.00006 0.00008 0.00003 0.00005 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00005 3.32286 2.69641 1.82250 2.57015 2.75350 2.55547 2.50215 2.49855 2.56941 2.97747 2.97660 2.92208 2.90952 2.91437 2.07834 2.91260 2.92106 2.06198 2.88962 2.07106 2.06241 2.07085 2.06533 2.90462 2.90270 2.06880 2.05981 2.06033 2.86660 2.06436 2.07112 2.06673 2.06386 2.07146 2.05944 2.07224 2.06704 2.64619 2.64658 2.03857 2.62974 2.04677 2.63284 2.04985 2.62842 2.04440 2.62818 2.04569 2.03990 1.91097 2.12122 1.90683 2.25511 1.79077 1.79289 1.89898 1.98377 1.89974 1.85347 1.89372 1.93170 1.82658 2.02683 1.86535 2.00567 1.86357 1.86568 1.80792 1.99835 1.91269 1.93548 1.92411 1.88458 1.80721 1.92050 1.96396 1.92998 1.97083 1.87190 1.81605 1.91914 1.96296 1.91218 1.98491 1.86856 1.93222 1.96242 1.87492 1.91357 1.89311 1.88541 1.98699 1.86190 1.88438 1.92800 1.90306 1.89713 2.02151 1.91838 1.86657 1.90225 1.88827 1.85974 1.92698 1.96102 1.93571 1.87696 1.87717 1.88286 1.94643 1.93325 1.92891 1.90024 1.87908 1.87359 2.11636 2.10840 2.05837 1.92769 2.14151 2.21396 2.11864 2.09433 2.07002 2.12027 2.08461 2.07821 2.08115 2.10690 2.09501 2.07814 2.10819 2.09682 2.00659 2.12291 2.15368 2.08681 2.08658 2.10977 -2.82518 -0.76408 1.39741 -3.13239 0.00252 -1.72800 0.40319 2.43959 1.42173 -2.73026 -0.69386 -0.00197 -3.13689 3.13228 -0.00265 -0.00235 3.13494 0.00049 3.13507 0.00123 -3.13598 1.95768 -0.27336 -2.35291 -0.18401 -2.41505 1.78859 -2.26111 1.79103 -0.28851 -2.35586 -0.24600 1.87421 -0.26870 1.84116 -2.32182 1.78328 -2.39004 -0.26983 -1.03081 -3.12510 1.07435 -3.09472 1.09418 -0.98956 1.16131 -0.93298 -3.01672 0.57233 -1.49085 2.70598 2.81621 0.75303 -1.33333 -1.40153 2.81848 0.73212 3.02902 -1.10715 0.96488 0.88946 3.03647 -1.17468 -1.17480 0.97221 3.04424 0.62858 -1.41803 2.78460 -1.52322 2.71335 0.63280 2.67372 0.62710 -1.45345 1.20960 -0.95540 -2.96761 -3.03573 1.08246 -0.92975 -0.92596 -3.09096 1.18002 -0.75708 1.29435 -2.89875 1.29950 -2.93225 -0.84216 -2.88615 -0.83472 1.25537 3.10558 -1.08233 1.02657 0.93052 3.02579 -1.14849 -1.12456 0.97071 3.07962 1.08468 -1.03468 -3.10890 -3.04106 1.12276 -0.95146 -0.98119 -3.10055 1.10841 0.88461 -2.26759 3.05796 -0.09423 -1.20963 1.92136 3.14068 -0.02275 0.00940 3.12915 -3.13553 0.02126 -0.00420 -3.13060 -0.00776 3.11647 -3.12780 -0.00358 -0.00253 -3.13616 3.12392 -0.00970 3.13437 0.00071 0.01002 -3.12364 -3.12932 0.00433 0.00436 3.13801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.001757 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.002478e-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 1.7583 1.4269 0.9644 1.3601 1.4571 1.3523 1.3241 1.3222 1.3597 1.5756 1.5751 1.5463 1.5397 1.5422 1.0998 1.5413 1.5458 1.0911 1.5291 1.096 1.0914 1.0959 1.0929 1.5371 1.536 1.0948 1.09 1.0903 1.5169 1.0924 1.096 1.0937 1.0922 1.0962 1.0898 1.0966 1.0938 1.4003 1.4005 1.0788 1.3916 1.0831 1.3933 1.0847 1.3909 1.0819 1.3908 1.0825 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.4909 121.5365 109.2535 129.2085 102.6026 102.7238 108.8036 113.6636 108.8403 106.1971 108.5041 110.6801 104.6547 116.1287 106.8761 114.9161 106.7735 106.8981 103.5862 114.505 109.5874 110.8883 110.2457 107.976 103.544 110.0358 112.5271 110.5806 112.9211 107.2523 104.0511 109.9585 112.4684 109.5593 113.7285 107.0612 110.7074 112.4399 107.4221 109.6414 108.4675 108.0257 113.8452 106.6808 107.9665 110.4707 109.0341 108.6957 115.8262 109.9171 106.9415 108.9929 108.189 106.5547 110.4077 112.358 110.9086 107.5418 107.5538 107.8798 111.5217 110.7691 110.5179 108.8744 107.6638 107.3479 121.254 120.8077 117.9357 110.4495 122.7006 126.8488 121.3886 119.9948 118.6051 121.4817 119.4414 119.0712 119.2437 120.7164 120.0325 119.0719 120.7874 120.1392 114.9704 121.6339 123.3953 119.5666 119.5557 120.8762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -161.819 -43.7242 80.1189 -179.4618 0.1325 -99.0214 23.0927 139.7688 81.4729 -156.413 -39.7369 -0.1013 -179.7344 179.4524 -0.1806 -0.1261 179.6237 0.0224 179.6366 0.0685 -179.6764 112.1583 -15.6696 -134.822 -10.5544 -138.3823 102.4653 -129.5674 102.6046 -16.5477 -134.9731 -14.0904 107.3898 -15.3858 105.497 -133.0229 102.1884 -136.9288 -15.4487 -59.0686 -179.0673 61.5445 -177.3197 62.6817 -56.7065 66.5293 -53.4693 -172.8575 32.8012 -85.4099 155.0508 161.3649 43.1539 -76.3854 -80.2915 161.4975 41.9582 173.5469 -63.4353 55.2819 50.9608 173.9786 -67.3041 -67.3128 55.7051 174.4223 36.0104 -81.2509 159.542 -87.2852 155.4535 36.2464 153.1875 35.9262 -83.2809 69.3002 -54.7507 -170.0392 -173.9381 62.011 -53.2775 -53.0597 -177.1105 67.6009 -43.3801 74.1578 -166.0879 74.452 -168.01 -48.2557 -165.3669 -47.829 71.9253 177.9392 -62.0108 58.8206 53.3144 173.3644 -65.8042 -64.4341 55.6159 176.4473 62.1505 -59.2799 -178.1239 -174.2358 64.3338 -54.5102 -56.212 -177.6424 63.5136 50.7228 -129.883 175.2524 -5.3534 -69.2626 110.1316 179.9508 -1.3008 0.5398 179.2882 -179.6562 1.2133 -0.2424 -179.373 -0.4437 178.5605 -179.209 -0.2049 -0.1443 -179.6895 178.9894 -0.5558 179.5847 0.0387 0.5736 -178.9723 -179.2964 0.2496 0.2518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2189.7592926935 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 -0.0626769630 0.000000 6.224810 0.000000 6.305013 2.913704 0.000000 6.377076 4.010698 1.360106 0.000000 5.002011 4.292700 2.196906 2.263214 0.000000 7.065811 1.426921 2.517110 3.415028 4.439333 0.000000 8.509182 2.442931 3.864195 4.753456 5.902949 1.575589 0.000000 6.893535 2.514245 3.102929 3.418621 4.820250 1.575149 2.519549 0.000000 8.940145 3.382599 4.819284 5.416583 6.827958 2.465862 1.539656 2.420399 0.000000 8.376609 3.608360 4.277113 4.513429 6.200587 2.448958 2.410702 1.541323 1.529123 0.000000 8.909214 2.740391 4.783928 5.891821 6.616611 2.645963 1.542219 3.820356 2.598014 3.820534 0.000000 7.328659 2.419139 1.457079 2.458877 3.617869 1.546306 2.533771 2.567579 3.630838 3.379258 3.534316 0.000000 6.075683 2.810540 4.063223 4.347284 5.285594 2.624945 3.529615 1.545781 3.186384 2.542459 4.472481 3.830772 0.000000 10.366137 4.241959 6.168871 7.198044 8.095938 3.979467 2.533252 4.911577 2.994104 4.462255 1.537059 4.815848 5.557316 0.000000 8.972554 3.039440 4.617443 5.879748 6.256620 3.191613 2.558575 4.677685 3.952362 4.952354 1.536030 3.500300 5.436154 2.511799 0.000000 4.558767 2.947773 3.921249 4.169832 4.502058 3.273288 4.528779 2.594903 4.545254 3.930010 5.284090 4.181977 1.516924 6.565203 5.946978 0.000000 5.508388 3.170631 1.352316 2.211709 1.322204 3.359328 4.739342 4.075994 5.809289 5.404504 5.346720 2.538313 4.689179 6.826835 4.934763 4.140116 0.000000 4.020086 3.700835 3.577282 3.444983 3.677958 3.841749 5.294609 3.125414 5.428981 4.540311 6.209344 4.273087 2.542869 7.558922 6.681113 1.400330 3.710174 0.000000 4.020172 3.257005 4.805875 5.261516 5.092616 4.060912 5.180294 3.739446 5.291123 4.996889 5.569029 5.061248 2.537433 6.847216 6.152776 1.400500 4.703937 2.399970 0.000000 2.727635 4.528588 4.222206 4.067238 3.543910 4.934291 6.442368 4.452750 6.722684 5.909836 7.205228 5.187996 3.828097 8.628153 7.487893 2.434598 3.923223 1.391570 2.781683 0.000000 2.727350 4.176621 5.316491 5.703725 5.011499 5.113152 6.352762 4.910190 6.614511 6.273128 6.661992 5.864646 3.826785 8.011603 7.022634 2.437323 4.886408 2.784556 1.393253 2.419600 0.000000 5.598818 4.636250 2.094995 1.324099 1.359716 4.388669 5.837435 4.424158 6.558351 5.678423 6.827183 3.497844 5.044622 8.224508 6.673313 4.469086 2.094993 3.470428 5.376614 3.616702 5.488494 0.000000 1.758317 4.720750 5.049639 5.179117 4.282008 5.470999 6.894005 5.185497 7.223384 6.645099 7.394622 5.906858 4.317408 8.819859 7.633889 2.800501 4.517284 2.400489 2.399687 1.390939 1.390776 4.700602 0.000000 9.216200 3.237514 3.897516 4.710963 6.049798 2.167526 1.099810 3.087333 2.134824 2.774485 2.138706 2.447521 4.359379 2.791659 2.726390 5.342599 4.899696 5.916636 6.113069 7.059665 7.231289 5.883077 7.638007 0.000000 6.689378 3.144281 2.675736 2.584951 4.255526 2.196378 3.336937 1.091147 3.347220 2.174913 4.705330 2.543237 2.149678 5.831283 5.363751 2.776133 3.744350 2.780328 4.096344 4.077739 5.077659 3.613683 5.055829 3.652392 0.000000 8.713445 3.418337 5.381961 6.031428 7.223436 2.913070 2.174374 2.775536 1.095961 2.171995 2.737473 4.317562 2.982483 3.085964 4.221001 4.327228 6.214580 5.424748 4.848160 6.673289 6.212963 7.063003 6.997123 3.034722 3.825724 0.000000 10.029876 4.380847 5.658573 6.212752 7.748786 3.417465 2.202092 3.402348 1.091382 2.197555 3.017925 4.372152 4.211058 2.867790 4.358307 5.613174 6.712542 6.468064 6.359741 7.781712 7.694610 7.420875 8.310483 2.392228 4.218934 1.761173 0.000000 8.982592 4.209482 4.232532 4.314845 6.250842 2.854544 2.748642 2.174778 2.158957 1.095853 4.254873 3.296282 3.454946 4.805925 5.208437 4.708418 5.498572 5.074498 5.873181 6.419146 7.075543 5.582145 7.295460 2.666386 2.378850 3.065266 2.463799 0.000000 8.615509 4.422851 5.142086 5.205294 6.913206 3.418502 3.402285 2.204030 2.208554 1.092926 4.694329 4.396637 2.655928 5.192358 5.936148 4.111207 6.237074 4.742721 5.177118 6.131765 6.478173 6.305781 6.869579 3.815083 2.699223 2.495785 2.668060 1.760160 0.000000 8.319389 2.461531 5.038353 6.153904 6.663174 2.825321 2.141953 3.842780 2.873829 4.042668 1.094762 3.987912 4.105480 2.151072 2.144436 4.798869 5.437836 5.877204 4.853860 6.804715 5.940869 6.971104 6.821826 3.030040 4.814504 2.602550 3.477583 4.707521 4.780153 0.000000 8.119264 3.365759 2.054983 2.522756 4.205824 2.181305 2.787081 2.755367 3.628150 3.172192 4.019966 1.090004 4.227075 5.068730 4.119171 4.788258 3.329144 4.782293 5.833158 5.794873 6.700005 3.761933 6.670129 2.357588 2.543087 4.507547 4.183297 2.743971 4.166094 4.631231 0.000000 7.818407 2.672431 2.071678 3.244849 3.958018 2.163197 2.715385 3.505786 4.094550 4.184240 3.294433 1.090279 4.684913 4.549064 2.818952 4.980059 2.741427 5.145333 5.664242 5.930452 6.395289 4.106544 6.502993 2.479307 3.617267 4.760783 4.725601 4.087908 5.251052 3.869685 1.771635 0.000000 6.510888 2.764243 4.725891 5.225530 6.015284 2.832192 3.358184 2.175623 2.919113 2.798000 3.998604 4.275274 1.092423 4.967273 5.109184 2.138474 5.269648 3.423365 2.597387 4.572086 3.988781 5.934639 4.783440 4.346011 3.056947 2.369093 3.917915 3.848828 2.896570 3.446457 4.753674 4.960484 0.000000 6.502449 3.893271 4.825273 4.849978 5.986141 3.529340 4.280919 2.139622 3.599135 2.682940 5.330095 4.634530 1.095993 6.254884 6.401325 2.130773 5.539368 2.884395 3.167117 4.177994 4.380342 5.554372 4.773006 5.025427 2.489069 3.386428 4.485320 3.546339 2.353730 5.002138 4.836977 5.569004 1.754103 0.000000 5.283753 0.964424 2.759932 3.703918 3.735422 1.970926 3.274113 2.584756 4.019755 3.943634 3.695340 2.750528 2.561115 5.180699 3.950172 2.231208 2.807074 2.871789 2.523485 3.589029 3.320713 4.123163 3.767097 4.035364 3.001745 3.995744 5.075113 4.569985 4.634052 3.326064 3.701780 3.177825 2.731544 3.630670 0.000000 10.797662 4.812696 6.900801 8.020616 8.705120 4.805121 3.486724 5.839021 4.026428 5.502961 2.175091 5.607010 6.360474 1.093673 2.701779 7.250632 7.406750 8.292342 7.355650 9.272768 8.443446 8.968837 9.330769 3.763638 6.774503 3.961830 3.921722 5.887021 6.211955 2.518218 5.963446 5.201162 5.680931 7.109479 5.745795 0.000000 10.552080 4.603280 6.653787 7.572423 8.605270 4.273190 2.823609 4.881678 2.687443 4.214215 2.198290 5.320196 5.366970 1.092153 3.480069 6.520403 7.389060 7.604164 6.813248 8.746450 8.066700 8.637080 8.940533 3.231034 5.868191 2.556890 2.399926 4.669247 4.746399 2.490093 5.501553 5.250129 4.682659 5.919043 5.473940 1.763219 0.000000 11.031245 4.815775 6.280234 7.243993 8.309669 4.298316 2.778252 5.233395 3.275523 4.626969 2.183291 4.852510 6.117383 1.096178 2.811229 7.180146 7.049114 8.049480 7.614222 9.157188 8.778772 8.344220 9.476552 2.591461 6.036511 3.671553 2.900186 4.721033 5.407499 3.070043 4.906906 4.522450 5.669569 6.764283 5.762834 1.766602 1.769048 0.000000 8.039137 2.442453 3.897393 5.227878 5.316363 2.891800 2.843015 4.446123 4.310300 5.052922 2.185249 3.041652 5.130499 3.472555 1.089817 5.382946 4.000750 6.001312 5.539810 6.674229 6.265429 5.869157 6.786394 3.113414 5.017185 4.554231 4.921687 5.342798 6.050175 2.472148 3.874500 2.328944 4.924506 6.166091 3.230862 3.696337 4.337378 3.828800 0.000000 9.667191 3.744130 4.680575 5.870429 6.429911 3.550351 2.812111 5.017328 4.224049 5.140771 2.180935 3.477824 6.015359 2.796830 1.096589 6.600681 5.129884 7.198391 6.971388 8.042666 7.844478 6.740348 8.331148 2.526718 5.576730 4.723993 4.455814 5.167074 6.177184 3.064661 3.870892 2.655349 5.812794 6.922295 4.631220 3.079182 3.825598 2.651799 1.778598 0.000000 9.496134 3.820940 5.599296 6.896941 7.076794 4.192675 3.505853 5.645311 4.761544 5.894751 2.175701 4.563180 6.249916 2.712494 1.093839 6.702541 5.762438 7.515962 6.720698 8.244522 7.526579 7.612596 8.240899 3.723101 6.385007 4.869725 5.085727 6.212079 6.825922 2.506269 5.208220 3.834026 5.792714 7.227356 4.692282 2.441470 3.705671 3.114704 1.762843 1.764739 0.000000 5.618925 2.948624 2.137457 3.238146 2.150046 3.491700 4.714004 4.498769 5.933015 5.795932 5.004508 2.864754 5.009600 6.500709 4.389653 4.448231 1.078756 4.281259 4.735090 4.420309 4.870993 3.152902 4.710909 4.947651 4.405718 6.244479 6.831881 5.988172 6.678498 5.027180 3.821286 2.724350 5.389428 5.974538 2.706481 6.940350 7.148028 6.795633 3.357492 4.689104 5.078945 0.000000 4.861297 4.056047 3.301829 2.818597 3.613668 3.816150 5.246019 2.908254 5.316628 4.201475 6.369788 4.019432 2.752421 7.663884 6.858379 2.156505 3.729373 1.083107 3.388375 2.133731 3.867470 3.012548 3.375108 5.705297 2.223721 5.498266 6.281561 4.539262 4.391333 6.208305 4.300117 5.001579 3.796033 2.900761 3.370533 8.492312 7.706535 8.022072 6.239939 7.228005 7.787950 4.505741 0.000000 4.868774 3.300929 5.412812 6.017048 5.938618 4.195923 5.029773 3.991725 5.052092 5.034497 5.197189 5.409750 2.734256 6.347931 5.903585 2.152090 5.372636 3.386256 1.084734 3.866317 2.141607 6.263927 3.379454 6.056931 4.590582 4.420698 6.070570 6.011629 5.185384 4.340429 6.194944 5.916293 2.336808 3.378469 2.825089 6.768107 6.235646 7.214272 5.419676 6.813431 6.352015 5.256300 4.291326 0.000000 2.862092 5.334698 4.457473 4.041593 3.380568 5.614874 7.164418 5.126891 7.487403 6.558121 8.007777 5.613655 4.696983 9.447148 8.195960 3.415356 4.102653 2.155192 3.863409 1.081859 3.397016 3.322044 2.147419 7.667767 4.556283 7.543233 8.518179 6.929665 6.786047 7.696816 6.125158 6.357844 5.533135 4.959694 4.418921 10.121166 9.608503 9.899242 7.345138 8.657364 8.990905 4.737905 2.462820 4.947955 0.000000 2.863787 4.806261 6.200890 6.688410 5.811017 5.896998 7.026271 5.822124 7.316999 7.131969 7.132271 6.697368 4.694672 8.435924 7.439274 3.418827 5.654017 3.867080 2.158020 3.398453 1.082539 6.426989 2.148964 7.951580 6.082979 6.812447 8.378915 7.983718 7.333133 6.309552 7.592239 7.119826 4.665317 5.256982 4.037363 8.747300 8.493555 9.277710 6.686500 8.337711 7.805121 5.475854 4.949944 2.474506 4.287278 0.000000 5.741212 5.631931 3.135188 2.101859 2.151703 5.338805 6.781710 5.161675 7.380032 6.357129 7.843709 4.483838 5.692087 9.217545 7.738906 5.058141 3.136994 3.867421 5.995129 3.841631 5.995659 1.079466 5.024307 6.805317 4.237439 7.887017 8.222125 6.208794 6.868242 7.978566 4.606403 5.134940 6.658608 6.044286 5.061086 9.994040 9.583448 9.316375 6.947060 7.782716 8.687791 4.166187 3.291983 6.955131 3.263408 6.946627 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3933589 0.1546340 0.1391031 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= 1.15D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.89D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37531485923 -1400.37531485921 0.000000000019 -1400.37531486 2 1.395144356174e+03 -7.658271677394e+03 2.673055390631e+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 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= 830000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.10% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.53D+02 5.51D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 6.60D+01 1.46D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 5.69D-01 4.77D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 2.78D-03 3.07D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 6.55D-06 1.87D-04. 121 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 1.11D-08 7.60D-06. 33 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.31D-11 2.15D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.48D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 862 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.394 18.627 206.199 -16.457 10.608 210.116 402.766 30.788 324.468 -35.341 35.864 344.983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT151186.900S Thu Sep 2 10:56:48 2021 -1.49135098e+00 -5.42229144e-01 5.21490516e-01 2.96393740e+02 1.86268816e+01 2.06198708e+02 -1.64569533e+01 1.06075345e+01 2.10115565e+02 -3.5346 -2.1225 0.0017 0.0021 0.0023 3.4902 16.5281 32.6832 42.1320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF7/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSR CONF7 gas 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 2189.7592926935 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 -0.0626769630 0.000000 6.224810 0.000000 6.305013 2.913704 0.000000 6.377076 4.010698 1.360106 0.000000 5.002011 4.292700 2.196906 2.263214 0.000000 7.065811 1.426921 2.517110 3.415028 4.439333 0.000000 8.509182 2.442931 3.864195 4.753456 5.902949 1.575589 0.000000 6.893535 2.514245 3.102929 3.418621 4.820250 1.575149 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5.404504 5.346720 2.538313 4.689179 6.826835 4.934763 4.140116 0.000000 4.020086 3.700835 3.577282 3.444983 3.677958 3.841749 5.294609 3.125414 5.428981 4.540311 6.209344 4.273087 2.542869 7.558922 6.681113 1.400330 3.710174 0.000000 4.020172 3.257005 4.805875 5.261516 5.092616 4.060912 5.180294 3.739446 5.291123 4.996889 5.569029 5.061248 2.537433 6.847216 6.152776 1.400500 4.703937 2.399970 0.000000 2.727635 4.528588 4.222206 4.067238 3.543910 4.934291 6.442368 4.452750 6.722684 5.909836 7.205228 5.187996 3.828097 8.628153 7.487893 2.434598 3.923223 1.391570 2.781683 0.000000 2.727350 4.176621 5.316491 5.703725 5.011499 5.113152 6.352762 4.910190 6.614511 6.273128 6.661992 5.864646 3.826785 8.011603 7.022634 2.437323 4.886408 2.784556 1.393253 2.419600 0.000000 5.598818 4.636250 2.094995 1.324099 1.359716 4.388669 5.837435 4.424158 6.558351 5.678423 6.827183 3.497844 5.044622 8.224508 6.673313 4.469086 2.094993 3.470428 5.376614 3.616702 5.488494 0.000000 1.758317 4.720750 5.049639 5.179117 4.282008 5.470999 6.894005 5.185497 7.223384 6.645099 7.394622 5.906858 4.317408 8.819859 7.633889 2.800501 4.517284 2.400489 2.399687 1.390939 1.390776 4.700602 0.000000 9.216200 3.237514 3.897516 4.710963 6.049798 2.167526 1.099810 3.087333 2.134824 2.774485 2.138706 2.447521 4.359379 2.791659 2.726390 5.342599 4.899696 5.916636 6.113069 7.059665 7.231289 5.883077 7.638007 0.000000 6.689378 3.144281 2.675736 2.584951 4.255526 2.196378 3.336937 1.091147 3.347220 2.174913 4.705330 2.543237 2.149678 5.831283 5.363751 2.776133 3.744350 2.780328 4.096344 4.077739 5.077659 3.613683 5.055829 3.652392 0.000000 8.713445 3.418337 5.381961 6.031428 7.223436 2.913070 2.174374 2.775536 1.095961 2.171995 2.737473 4.317562 2.982483 3.085964 4.221001 4.327228 6.214580 5.424748 4.848160 6.673289 6.212963 7.063003 6.997123 3.034722 3.825724 0.000000 10.029876 4.380847 5.658573 6.212752 7.748786 3.417465 2.202092 3.402348 1.091382 2.197555 3.017925 4.372152 4.211058 2.867790 4.358307 5.613174 6.712542 6.468064 6.359741 7.781712 7.694610 7.420875 8.310483 2.392228 4.218934 1.761173 0.000000 8.982592 4.209482 4.232532 4.314845 6.250842 2.854544 2.748642 2.174778 2.158957 1.095853 4.254873 3.296282 3.454946 4.805925 5.208437 4.708418 5.498572 5.074498 5.873181 6.419146 7.075543 5.582145 7.295460 2.666386 2.378850 3.065266 2.463799 0.000000 8.615509 4.422851 5.142086 5.205294 6.913206 3.418502 3.402285 2.204030 2.208554 1.092926 4.694329 4.396637 2.655928 5.192358 5.936148 4.111207 6.237074 4.742721 5.177118 6.131765 6.478173 6.305781 6.869579 3.815083 2.699223 2.495785 2.668060 1.760160 0.000000 8.319389 2.461531 5.038353 6.153904 6.663174 2.825321 2.141953 3.842780 2.873829 4.042668 1.094762 3.987912 4.105480 2.151072 2.144436 4.798869 5.437836 5.877204 4.853860 6.804715 5.940869 6.971104 6.821826 3.030040 4.814504 2.602550 3.477583 4.707521 4.780153 0.000000 8.119264 3.365759 2.054983 2.522756 4.205824 2.181305 2.787081 2.755367 3.628150 3.172192 4.019966 1.090004 4.227075 5.068730 4.119171 4.788258 3.329144 4.782293 5.833158 5.794873 6.700005 3.761933 6.670129 2.357588 2.543087 4.507547 4.183297 2.743971 4.166094 4.631231 0.000000 7.818407 2.672431 2.071678 3.244849 3.958018 2.163197 2.715385 3.505786 4.094550 4.184240 3.294433 1.090279 4.684913 4.549064 2.818952 4.980059 2.741427 5.145333 5.664242 5.930452 6.395289 4.106544 6.502993 2.479307 3.617267 4.760783 4.725601 4.087908 5.251052 3.869685 1.771635 0.000000 6.510888 2.764243 4.725891 5.225530 6.015284 2.832192 3.358184 2.175623 2.919113 2.798000 3.998604 4.275274 1.092423 4.967273 5.109184 2.138474 5.269648 3.423365 2.597387 4.572086 3.988781 5.934639 4.783440 4.346011 3.056947 2.369093 3.917915 3.848828 2.896570 3.446457 4.753674 4.960484 0.000000 6.502449 3.893271 4.825273 4.849978 5.986141 3.529340 4.280919 2.139622 3.599135 2.682940 5.330095 4.634530 1.095993 6.254884 6.401325 2.130773 5.539368 2.884395 3.167117 4.177994 4.380342 5.554372 4.773006 5.025427 2.489069 3.386428 4.485320 3.546339 2.353730 5.002138 4.836977 5.569004 1.754103 0.000000 5.283753 0.964424 2.759932 3.703918 3.735422 1.970926 3.274113 2.584756 4.019755 3.943634 3.695340 2.750528 2.561115 5.180699 3.950172 2.231208 2.807074 2.871789 2.523485 3.589029 3.320713 4.123163 3.767097 4.035364 3.001745 3.995744 5.075113 4.569985 4.634052 3.326064 3.701780 3.177825 2.731544 3.630670 0.000000 10.797662 4.812696 6.900801 8.020616 8.705120 4.805121 3.486724 5.839021 4.026428 5.502961 2.175091 5.607010 6.360474 1.093673 2.701779 7.250632 7.406750 8.292342 7.355650 9.272768 8.443446 8.968837 9.330769 3.763638 6.774503 3.961830 3.921722 5.887021 6.211955 2.518218 5.963446 5.201162 5.680931 7.109479 5.745795 0.000000 10.552080 4.603280 6.653787 7.572423 8.605270 4.273190 2.823609 4.881678 2.687443 4.214215 2.198290 5.320196 5.366970 1.092153 3.480069 6.520403 7.389060 7.604164 6.813248 8.746450 8.066700 8.637080 8.940533 3.231034 5.868191 2.556890 2.399926 4.669247 4.746399 2.490093 5.501553 5.250129 4.682659 5.919043 5.473940 1.763219 0.000000 11.031245 4.815775 6.280234 7.243993 8.309669 4.298316 2.778252 5.233395 3.275523 4.626969 2.183291 4.852510 6.117383 1.096178 2.811229 7.180146 7.049114 8.049480 7.614222 9.157188 8.778772 8.344220 9.476552 2.591461 6.036511 3.671553 2.900186 4.721033 5.407499 3.070043 4.906906 4.522450 5.669569 6.764283 5.762834 1.766602 1.769048 0.000000 8.039137 2.442453 3.897393 5.227878 5.316363 2.891800 2.843015 4.446123 4.310300 5.052922 2.185249 3.041652 5.130499 3.472555 1.089817 5.382946 4.000750 6.001312 5.539810 6.674229 6.265429 5.869157 6.786394 3.113414 5.017185 4.554231 4.921687 5.342798 6.050175 2.472148 3.874500 2.328944 4.924506 6.166091 3.230862 3.696337 4.337378 3.828800 0.000000 9.667191 3.744130 4.680575 5.870429 6.429911 3.550351 2.812111 5.017328 4.224049 5.140771 2.180935 3.477824 6.015359 2.796830 1.096589 6.600681 5.129884 7.198391 6.971388 8.042666 7.844478 6.740348 8.331148 2.526718 5.576730 4.723993 4.455814 5.167074 6.177184 3.064661 3.870892 2.655349 5.812794 6.922295 4.631220 3.079182 3.825598 2.651799 1.778598 0.000000 9.496134 3.820940 5.599296 6.896941 7.076794 4.192675 3.505853 5.645311 4.761544 5.894751 2.175701 4.563180 6.249916 2.712494 1.093839 6.702541 5.762438 7.515962 6.720698 8.244522 7.526579 7.612596 8.240899 3.723101 6.385007 4.869725 5.085727 6.212079 6.825922 2.506269 5.208220 3.834026 5.792714 7.227356 4.692282 2.441470 3.705671 3.114704 1.762843 1.764739 0.000000 5.618925 2.948624 2.137457 3.238146 2.150046 3.491700 4.714004 4.498769 5.933015 5.795932 5.004508 2.864754 5.009600 6.500709 4.389653 4.448231 1.078756 4.281259 4.735090 4.420309 4.870993 3.152902 4.710909 4.947651 4.405718 6.244479 6.831881 5.988172 6.678498 5.027180 3.821286 2.724350 5.389428 5.974538 2.706481 6.940350 7.148028 6.795633 3.357492 4.689104 5.078945 0.000000 4.861297 4.056047 3.301829 2.818597 3.613668 3.816150 5.246019 2.908254 5.316628 4.201475 6.369788 4.019432 2.752421 7.663884 6.858379 2.156505 3.729373 1.083107 3.388375 2.133731 3.867470 3.012548 3.375108 5.705297 2.223721 5.498266 6.281561 4.539262 4.391333 6.208305 4.300117 5.001579 3.796033 2.900761 3.370533 8.492312 7.706535 8.022072 6.239939 7.228005 7.787950 4.505741 0.000000 4.868774 3.300929 5.412812 6.017048 5.938618 4.195923 5.029773 3.991725 5.052092 5.034497 5.197189 5.409750 2.734256 6.347931 5.903585 2.152090 5.372636 3.386256 1.084734 3.866317 2.141607 6.263927 3.379454 6.056931 4.590582 4.420698 6.070570 6.011629 5.185384 4.340429 6.194944 5.916293 2.336808 3.378469 2.825089 6.768107 6.235646 7.214272 5.419676 6.813431 6.352015 5.256300 4.291326 0.000000 2.862092 5.334698 4.457473 4.041593 3.380568 5.614874 7.164418 5.126891 7.487403 6.558121 8.007777 5.613655 4.696983 9.447148 8.195960 3.415356 4.102653 2.155192 3.863409 1.081859 3.397016 3.322044 2.147419 7.667767 4.556283 7.543233 8.518179 6.929665 6.786047 7.696816 6.125158 6.357844 5.533135 4.959694 4.418921 10.121166 9.608503 9.899242 7.345138 8.657364 8.990905 4.737905 2.462820 4.947955 0.000000 2.863787 4.806261 6.200890 6.688410 5.811017 5.896998 7.026271 5.822124 7.316999 7.131969 7.132271 6.697368 4.694672 8.435924 7.439274 3.418827 5.654017 3.867080 2.158020 3.398453 1.082539 6.426989 2.148964 7.951580 6.082979 6.812447 8.378915 7.983718 7.333133 6.309552 7.592239 7.119826 4.665317 5.256982 4.037363 8.747300 8.493555 9.277710 6.686500 8.337711 7.805121 5.475854 4.949944 2.474506 4.287278 0.000000 5.741212 5.631931 3.135188 2.101859 2.151703 5.338805 6.781710 5.161675 7.380032 6.357129 7.843709 4.483838 5.692087 9.217545 7.738906 5.058141 3.136994 3.867421 5.995129 3.841631 5.995659 1.079466 5.024307 6.805317 4.237439 7.887017 8.222125 6.208794 6.868242 7.978566 4.606403 5.134940 6.658608 6.044286 5.061086 9.994040 9.583448 9.316375 6.947060 7.782716 8.687791 4.166187 3.291983 6.955131 3.263408 6.946627 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3933589 0.1546340 0.1391031 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= 1.15D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.89D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37531485916 -1400.37531486 1 1.395144356289e+03 -7.658271676579e+03 2.673055389701e+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. PT948.600S Thu Sep 2 10:57:29 2021 GINC-DEPAZ20 PAULAPLA 02-Sep-2021 0 Wavefunction ipconazole_RSR CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3753149 RMSD=2.904e-09 Dipole=-1.4968295,0.6620631,-0.3335657 Quadrupole=-3.8439784,0.5669714,3.277007,2.5444603,-1.7653514,0.0775469 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9680755784 0.6131975836 1.5864964264 0 -1.1974437052 -0.028971198 1.0188273784 0 -0.2094501835 -2.0549710618 -0.8274833228 0 0.4435831861 -2.067411296 -2.0204965132 0 1.8208371848 -2.7521076358 -0.3602249085 0 -1.8039130527 -0.1909878265 -0.2625969062 0 -3.349175634 0.0875548599 -0.1319919469 0 -1.2662382993 0.8155847771 -1.348327522 0 -3.5781796215 1.3901037706 -0.9203218732 0 -2.5470405398 1.3129023442 -2.0468248018 0 -3.9209159835 0.0859147611 1.3003308165 0 -1.6062543239 -1.6524737023 -0.7274106343 0 -0.4540755569 2.0005760153 -0.7776913165 0 -5.3936818924 0.5258068104 1.2981465833 0 -3.7925199465 -1.2849075426 1.9813226407 0 0.9005345298 1.65162931 -0.190897573 0 0.6336315675 -2.4660611099 0.1466711925 0 1.8272229314 0.8848298002 -0.9079681391 0 1.2667487064 2.099768374 1.0844290605 0 3.0710406921 0.5639333621 -0.3727949968 0 2.5098441934 1.7935679531 1.6340735848 0 1.651463251 -2.493093009 -1.6842529281 0 3.4030480457 1.0228199937 0.8976010017 0 -3.8654273681 -0.7119743456 -0.6831908268 0 -0.6314120348 0.2831050129 -2.0583013864 0 -3.3832846556 2.2567281829 -0.2783650027 0 -4.6020128753 1.4825180591 -1.2868451737 0 -2.8739826071 0.5808829252 -2.7939187836 0 -2.3961984448 2.2601801294 -2.5706547153 0 -3.3436491235 0.8097882222 1.8845175297 0 -2.0462787371 -1.8017217145 -1.7134192008 0 -2.098825226 -2.3202314316 -0.0201748587 0 -1.0434901395 2.5266917123 -0.0232500529 0 -0.2985402644 2.7070611826 -1.601030822 0 -0.246020802 0.0873495401 0.9121574979 0 -5.8045229774 0.4878762608 2.3110099142 0 -5.5221363188 1.5455489075 0.928790931 0 -5.9993700626 -0.1382334821 0.6706121051 0 -2.749387201 -1.5810278119 2.0903530786 0 -4.3218369865 -2.0551622654 1.4077037772 0 -4.2365607938 -1.2596473468 2.9806594055 0 0.3364043165 -2.542023856 1.1808857206 0 1.5743638231 0.5112479241 -1.8926606161 0 0.5637294249 2.6869506671 1.6654872056 0 3.76969851 -0.0485941487 -0.9269664472 0 2.7793446275 2.1416914774 2.6230478988 0 2.4309009903 -2.6233678696 -2.419612052 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF7/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RSR CONF7 gas 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 2189.7592926935 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 -0.0626769630 0.000000 6.224810 0.000000 6.305013 2.913704 0.000000 6.377076 4.010698 1.360106 0.000000 5.002011 4.292700 2.196906 2.263214 0.000000 7.065811 1.426921 2.517110 3.415028 4.439333 0.000000 8.509182 2.442931 3.864195 4.753456 5.902949 1.575589 0.000000 6.893535 2.514245 3.102929 3.418621 4.820250 1.575149 2.519549 0.000000 8.940145 3.382599 4.819284 5.416583 6.827958 2.465862 1.539656 2.420399 0.000000 8.376609 3.608360 4.277113 4.513429 6.200587 2.448958 2.410702 1.541323 1.529123 0.000000 8.909214 2.740391 4.783928 5.891821 6.616611 2.645963 1.542219 3.820356 2.598014 3.820534 0.000000 7.328659 2.419139 1.457079 2.458877 3.617869 1.546306 2.533771 2.567579 3.630838 3.379258 3.534316 0.000000 6.075683 2.810540 4.063223 4.347284 5.285594 2.624945 3.529615 1.545781 3.186384 2.542459 4.472481 3.830772 0.000000 10.366137 4.241959 6.168871 7.198044 8.095938 3.979467 2.533252 4.911577 2.994104 4.462255 1.537059 4.815848 5.557316 0.000000 8.972554 3.039440 4.617443 5.879748 6.256620 3.191613 2.558575 4.677685 3.952362 4.952354 1.536030 3.500300 5.436154 2.511799 0.000000 4.558767 2.947773 3.921249 4.169832 4.502058 3.273288 4.528779 2.594903 4.545254 3.930010 5.284090 4.181977 1.516924 6.565203 5.946978 0.000000 5.508388 3.170631 1.352316 2.211709 1.322204 3.359328 4.739342 4.075994 5.809289 5.404504 5.346720 2.538313 4.689179 6.826835 4.934763 4.140116 0.000000 4.020086 3.700835 3.577282 3.444983 3.677958 3.841749 5.294609 3.125414 5.428981 4.540311 6.209344 4.273087 2.542869 7.558922 6.681113 1.400330 3.710174 0.000000 4.020172 3.257005 4.805875 5.261516 5.092616 4.060912 5.180294 3.739446 5.291123 4.996889 5.569029 5.061248 2.537433 6.847216 6.152776 1.400500 4.703937 2.399970 0.000000 2.727635 4.528588 4.222206 4.067238 3.543910 4.934291 6.442368 4.452750 6.722684 5.909836 7.205228 5.187996 3.828097 8.628153 7.487893 2.434598 3.923223 1.391570 2.781683 0.000000 2.727350 4.176621 5.316491 5.703725 5.011499 5.113152 6.352762 4.910190 6.614511 6.273128 6.661992 5.864646 3.826785 8.011603 7.022634 2.437323 4.886408 2.784556 1.393253 2.419600 0.000000 5.598818 4.636250 2.094995 1.324099 1.359716 4.388669 5.837435 4.424158 6.558351 5.678423 6.827183 3.497844 5.044622 8.224508 6.673313 4.469086 2.094993 3.470428 5.376614 3.616702 5.488494 0.000000 1.758317 4.720750 5.049639 5.179117 4.282008 5.470999 6.894005 5.185497 7.223384 6.645099 7.394622 5.906858 4.317408 8.819859 7.633889 2.800501 4.517284 2.400489 2.399687 1.390939 1.390776 4.700602 0.000000 9.216200 3.237514 3.897516 4.710963 6.049798 2.167526 1.099810 3.087333 2.134824 2.774485 2.138706 2.447521 4.359379 2.791659 2.726390 5.342599 4.899696 5.916636 6.113069 7.059665 7.231289 5.883077 7.638007 0.000000 6.689378 3.144281 2.675736 2.584951 4.255526 2.196378 3.336937 1.091147 3.347220 2.174913 4.705330 2.543237 2.149678 5.831283 5.363751 2.776133 3.744350 2.780328 4.096344 4.077739 5.077659 3.613683 5.055829 3.652392 0.000000 8.713445 3.418337 5.381961 6.031428 7.223436 2.913070 2.174374 2.775536 1.095961 2.171995 2.737473 4.317562 2.982483 3.085964 4.221001 4.327228 6.214580 5.424748 4.848160 6.673289 6.212963 7.063003 6.997123 3.034722 3.825724 0.000000 10.029876 4.380847 5.658573 6.212752 7.748786 3.417465 2.202092 3.402348 1.091382 2.197555 3.017925 4.372152 4.211058 2.867790 4.358307 5.613174 6.712542 6.468064 6.359741 7.781712 7.694610 7.420875 8.310483 2.392228 4.218934 1.761173 0.000000 8.982592 4.209482 4.232532 4.314845 6.250842 2.854544 2.748642 2.174778 2.158957 1.095853 4.254873 3.296282 3.454946 4.805925 5.208437 4.708418 5.498572 5.074498 5.873181 6.419146 7.075543 5.582145 7.295460 2.666386 2.378850 3.065266 2.463799 0.000000 8.615509 4.422851 5.142086 5.205294 6.913206 3.418502 3.402285 2.204030 2.208554 1.092926 4.694329 4.396637 2.655928 5.192358 5.936148 4.111207 6.237074 4.742721 5.177118 6.131765 6.478173 6.305781 6.869579 3.815083 2.699223 2.495785 2.668060 1.760160 0.000000 8.319389 2.461531 5.038353 6.153904 6.663174 2.825321 2.141953 3.842780 2.873829 4.042668 1.094762 3.987912 4.105480 2.151072 2.144436 4.798869 5.437836 5.877204 4.853860 6.804715 5.940869 6.971104 6.821826 3.030040 4.814504 2.602550 3.477583 4.707521 4.780153 0.000000 8.119264 3.365759 2.054983 2.522756 4.205824 2.181305 2.787081 2.755367 3.628150 3.172192 4.019966 1.090004 4.227075 5.068730 4.119171 4.788258 3.329144 4.782293 5.833158 5.794873 6.700005 3.761933 6.670129 2.357588 2.543087 4.507547 4.183297 2.743971 4.166094 4.631231 0.000000 7.818407 2.672431 2.071678 3.244849 3.958018 2.163197 2.715385 3.505786 4.094550 4.184240 3.294433 1.090279 4.684913 4.549064 2.818952 4.980059 2.741427 5.145333 5.664242 5.930452 6.395289 4.106544 6.502993 2.479307 3.617267 4.760783 4.725601 4.087908 5.251052 3.869685 1.771635 0.000000 6.510888 2.764243 4.725891 5.225530 6.015284 2.832192 3.358184 2.175623 2.919113 2.798000 3.998604 4.275274 1.092423 4.967273 5.109184 2.138474 5.269648 3.423365 2.597387 4.572086 3.988781 5.934639 4.783440 4.346011 3.056947 2.369093 3.917915 3.848828 2.896570 3.446457 4.753674 4.960484 0.000000 6.502449 3.893271 4.825273 4.849978 5.986141 3.529340 4.280919 2.139622 3.599135 2.682940 5.330095 4.634530 1.095993 6.254884 6.401325 2.130773 5.539368 2.884395 3.167117 4.177994 4.380342 5.554372 4.773006 5.025427 2.489069 3.386428 4.485320 3.546339 2.353730 5.002138 4.836977 5.569004 1.754103 0.000000 5.283753 0.964424 2.759932 3.703918 3.735422 1.970926 3.274113 2.584756 4.019755 3.943634 3.695340 2.750528 2.561115 5.180699 3.950172 2.231208 2.807074 2.871789 2.523485 3.589029 3.320713 4.123163 3.767097 4.035364 3.001745 3.995744 5.075113 4.569985 4.634052 3.326064 3.701780 3.177825 2.731544 3.630670 0.000000 10.797662 4.812696 6.900801 8.020616 8.705120 4.805121 3.486724 5.839021 4.026428 5.502961 2.175091 5.607010 6.360474 1.093673 2.701779 7.250632 7.406750 8.292342 7.355650 9.272768 8.443446 8.968837 9.330769 3.763638 6.774503 3.961830 3.921722 5.887021 6.211955 2.518218 5.963446 5.201162 5.680931 7.109479 5.745795 0.000000 10.552080 4.603280 6.653787 7.572423 8.605270 4.273190 2.823609 4.881678 2.687443 4.214215 2.198290 5.320196 5.366970 1.092153 3.480069 6.520403 7.389060 7.604164 6.813248 8.746450 8.066700 8.637080 8.940533 3.231034 5.868191 2.556890 2.399926 4.669247 4.746399 2.490093 5.501553 5.250129 4.682659 5.919043 5.473940 1.763219 0.000000 11.031245 4.815775 6.280234 7.243993 8.309669 4.298316 2.778252 5.233395 3.275523 4.626969 2.183291 4.852510 6.117383 1.096178 2.811229 7.180146 7.049114 8.049480 7.614222 9.157188 8.778772 8.344220 9.476552 2.591461 6.036511 3.671553 2.900186 4.721033 5.407499 3.070043 4.906906 4.522450 5.669569 6.764283 5.762834 1.766602 1.769048 0.000000 8.039137 2.442453 3.897393 5.227878 5.316363 2.891800 2.843015 4.446123 4.310300 5.052922 2.185249 3.041652 5.130499 3.472555 1.089817 5.382946 4.000750 6.001312 5.539810 6.674229 6.265429 5.869157 6.786394 3.113414 5.017185 4.554231 4.921687 5.342798 6.050175 2.472148 3.874500 2.328944 4.924506 6.166091 3.230862 3.696337 4.337378 3.828800 0.000000 9.667191 3.744130 4.680575 5.870429 6.429911 3.550351 2.812111 5.017328 4.224049 5.140771 2.180935 3.477824 6.015359 2.796830 1.096589 6.600681 5.129884 7.198391 6.971388 8.042666 7.844478 6.740348 8.331148 2.526718 5.576730 4.723993 4.455814 5.167074 6.177184 3.064661 3.870892 2.655349 5.812794 6.922295 4.631220 3.079182 3.825598 2.651799 1.778598 0.000000 9.496134 3.820940 5.599296 6.896941 7.076794 4.192675 3.505853 5.645311 4.761544 5.894751 2.175701 4.563180 6.249916 2.712494 1.093839 6.702541 5.762438 7.515962 6.720698 8.244522 7.526579 7.612596 8.240899 3.723101 6.385007 4.869725 5.085727 6.212079 6.825922 2.506269 5.208220 3.834026 5.792714 7.227356 4.692282 2.441470 3.705671 3.114704 1.762843 1.764739 0.000000 5.618925 2.948624 2.137457 3.238146 2.150046 3.491700 4.714004 4.498769 5.933015 5.795932 5.004508 2.864754 5.009600 6.500709 4.389653 4.448231 1.078756 4.281259 4.735090 4.420309 4.870993 3.152902 4.710909 4.947651 4.405718 6.244479 6.831881 5.988172 6.678498 5.027180 3.821286 2.724350 5.389428 5.974538 2.706481 6.940350 7.148028 6.795633 3.357492 4.689104 5.078945 0.000000 4.861297 4.056047 3.301829 2.818597 3.613668 3.816150 5.246019 2.908254 5.316628 4.201475 6.369788 4.019432 2.752421 7.663884 6.858379 2.156505 3.729373 1.083107 3.388375 2.133731 3.867470 3.012548 3.375108 5.705297 2.223721 5.498266 6.281561 4.539262 4.391333 6.208305 4.300117 5.001579 3.796033 2.900761 3.370533 8.492312 7.706535 8.022072 6.239939 7.228005 7.787950 4.505741 0.000000 4.868774 3.300929 5.412812 6.017048 5.938618 4.195923 5.029773 3.991725 5.052092 5.034497 5.197189 5.409750 2.734256 6.347931 5.903585 2.152090 5.372636 3.386256 1.084734 3.866317 2.141607 6.263927 3.379454 6.056931 4.590582 4.420698 6.070570 6.011629 5.185384 4.340429 6.194944 5.916293 2.336808 3.378469 2.825089 6.768107 6.235646 7.214272 5.419676 6.813431 6.352015 5.256300 4.291326 0.000000 2.862092 5.334698 4.457473 4.041593 3.380568 5.614874 7.164418 5.126891 7.487403 6.558121 8.007777 5.613655 4.696983 9.447148 8.195960 3.415356 4.102653 2.155192 3.863409 1.081859 3.397016 3.322044 2.147419 7.667767 4.556283 7.543233 8.518179 6.929665 6.786047 7.696816 6.125158 6.357844 5.533135 4.959694 4.418921 10.121166 9.608503 9.899242 7.345138 8.657364 8.990905 4.737905 2.462820 4.947955 0.000000 2.863787 4.806261 6.200890 6.688410 5.811017 5.896998 7.026271 5.822124 7.316999 7.131969 7.132271 6.697368 4.694672 8.435924 7.439274 3.418827 5.654017 3.867080 2.158020 3.398453 1.082539 6.426989 2.148964 7.951580 6.082979 6.812447 8.378915 7.983718 7.333133 6.309552 7.592239 7.119826 4.665317 5.256982 4.037363 8.747300 8.493555 9.277710 6.686500 8.337711 7.805121 5.475854 4.949944 2.474506 4.287278 0.000000 5.741212 5.631931 3.135188 2.101859 2.151703 5.338805 6.781710 5.161675 7.380032 6.357129 7.843709 4.483838 5.692087 9.217545 7.738906 5.058141 3.136994 3.867421 5.995129 3.841631 5.995659 1.079466 5.024307 6.805317 4.237439 7.887017 8.222125 6.208794 6.868242 7.978566 4.606403 5.134940 6.658608 6.044286 5.061086 9.994040 9.583448 9.316375 6.947060 7.782716 8.687791 4.166187 3.291983 6.955131 3.263408 6.946627 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3933589 0.1546340 0.1391031 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= 1.15D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.89D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37531485916 -1400.37531486 1 1.395144356289e+03 -7.658271676579e+03 2.673055389701e+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 5.0256 246.71 0.0057 0.000 87 91 0.13554 88 90 0.16284 88 91 0.27257 89 90 0.54122 89 91 -0.27593 -1400.19062844 2 Singlet-A 5.5119 224.94 0.1624 0.000 88 90 -0.20803 89 90 0.30629 89 91 0.57284 3 Singlet-A 5.7067 217.26 0.0116 0.000 88 90 -0.11539 89 92 0.67697 4 Singlet-A 5.8922 210.42 0.0006 0.000 87 90 -0.14830 88 90 0.11804 89 93 0.50745 89 94 -0.35979 89 96 -0.15800 89 97 -0.16910 5 Singlet-A 5.8985 210.20 0.0018 0.000 87 90 0.60425 88 90 -0.29778 89 93 0.13918 6 Singlet-A 5.9777 207.41 0.0047 0.000 85 92 -0.15847 87 91 0.58774 88 91 -0.30862 7 Singlet-A 6.0032 206.53 0.0077 0.000 85 91 -0.22106 85 92 0.53920 85 93 -0.10318 85 94 -0.10527 86 92 0.19147 87 91 0.14981 87 92 0.11172 88 91 -0.15213 8 Singlet-A 6.1722 200.88 0.0283 0.000 86 90 0.61057 88 90 0.15285 89 93 0.13085 89 94 0.11632 89 97 0.16378 9 Singlet-A 6.1883 200.35 0.0013 0.000 86 90 -0.26507 89 93 0.36087 89 94 0.25351 89 95 -0.10614 89 96 0.10442 89 97 0.41611 10 Singlet-A 6.2343 198.88 0.0222 0.000 85 91 -0.15242 86 91 0.61578 88 91 0.19771 PT55772.300S Thu Sep 2 11:36:14 2021 GINC-DEPAZ20 PAULAPLA 02-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3753149 RMSD=4.233e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9680755784 0.6131975836 1.5864964264 0 -1.1974437052 -0.028971198 1.0188273784 0 -0.2094501835 -2.0549710618 -0.8274833228 0 0.4435831861 -2.067411296 -2.0204965132 0 1.8208371848 -2.7521076358 -0.3602249085 0 -1.8039130527 -0.1909878265 -0.2625969062 0 -3.349175634 0.0875548599 -0.1319919469 0 -1.2662382993 0.8155847771 -1.348327522 0 -3.5781796215 1.3901037706 -0.9203218732 0 -2.5470405398 1.3129023442 -2.0468248018 0 -3.9209159835 0.0859147611 1.3003308165 0 -1.6062543239 -1.6524737023 -0.7274106343 0 -0.4540755569 2.0005760153 -0.7776913165 0 -5.3936818924 0.5258068104 1.2981465833 0 -3.7925199465 -1.2849075426 1.9813226407 0 0.9005345298 1.65162931 -0.190897573 0 0.6336315675 -2.4660611099 0.1466711925 0 1.8272229314 0.8848298002 -0.9079681391 0 1.2667487064 2.099768374 1.0844290605 0 3.0710406921 0.5639333621 -0.3727949968 0 2.5098441934 1.7935679531 1.6340735848 0 1.651463251 -2.493093009 -1.6842529281 0 3.4030480457 1.0228199937 0.8976010017 0 -3.8654273681 -0.7119743456 -0.6831908268 0 -0.6314120348 0.2831050129 -2.0583013864 0 -3.3832846556 2.2567281829 -0.2783650027 0 -4.6020128753 1.4825180591 -1.2868451737 0 -2.8739826071 0.5808829252 -2.7939187836 0 -2.3961984448 2.2601801294 -2.5706547153 0 -3.3436491235 0.8097882222 1.8845175297 0 -2.0462787371 -1.8017217145 -1.7134192008 0 -2.098825226 -2.3202314316 -0.0201748587 0 -1.0434901395 2.5266917123 -0.0232500529 0 -0.2985402644 2.7070611826 -1.601030822 0 -0.246020802 0.0873495401 0.9121574979 0 -5.8045229774 0.4878762608 2.3110099142 0 -5.5221363188 1.5455489075 0.928790931 0 -5.9993700626 -0.1382334821 0.6706121051 0 -2.749387201 -1.5810278119 2.0903530786 0 -4.3218369865 -2.0551622654 1.4077037772 0 -4.2365607938 -1.2596473468 2.9806594055 0 0.3364043165 -2.542023856 1.1808857206 0 1.5743638231 0.5112479241 -1.8926606161 0 0.5637294249 2.6869506671 1.6654872056 0 3.76969851 -0.0485941487 -0.9269664472 0 2.7793446275 2.1416914774 2.6230478988 0 2.4309009903 -2.6233678696 -2.419612052 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF7/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSR CONF7 gas 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 2189.7592926935 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 -0.0626769630 0.000000 6.224810 0.000000 6.305013 2.913704 0.000000 6.377076 4.010698 1.360106 0.000000 5.002011 4.292700 2.196906 2.263214 0.000000 7.065811 1.426921 2.517110 3.415028 4.439333 0.000000 8.509182 2.442931 3.864195 4.753456 5.902949 1.575589 0.000000 6.893535 2.514245 3.102929 3.418621 4.820250 1.575149 2.519549 0.000000 8.940145 3.382599 4.819284 5.416583 6.827958 2.465862 1.539656 2.420399 0.000000 8.376609 3.608360 4.277113 4.513429 6.200587 2.448958 2.410702 1.541323 1.529123 0.000000 8.909214 2.740391 4.783928 5.891821 6.616611 2.645963 1.542219 3.820356 2.598014 3.820534 0.000000 7.328659 2.419139 1.457079 2.458877 3.617869 1.546306 2.533771 2.567579 3.630838 3.379258 3.534316 0.000000 6.075683 2.810540 4.063223 4.347284 5.285594 2.624945 3.529615 1.545781 3.186384 2.542459 4.472481 3.830772 0.000000 10.366137 4.241959 6.168871 7.198044 8.095938 3.979467 2.533252 4.911577 2.994104 4.462255 1.537059 4.815848 5.557316 0.000000 8.972554 3.039440 4.617443 5.879748 6.256620 3.191613 2.558575 4.677685 3.952362 4.952354 1.536030 3.500300 5.436154 2.511799 0.000000 4.558767 2.947773 3.921249 4.169832 4.502058 3.273288 4.528779 2.594903 4.545254 3.930010 5.284090 4.181977 1.516924 6.565203 5.946978 0.000000 5.508388 3.170631 1.352316 2.211709 1.322204 3.359328 4.739342 4.075994 5.809289 5.404504 5.346720 2.538313 4.689179 6.826835 4.934763 4.140116 0.000000 4.020086 3.700835 3.577282 3.444983 3.677958 3.841749 5.294609 3.125414 5.428981 4.540311 6.209344 4.273087 2.542869 7.558922 6.681113 1.400330 3.710174 0.000000 4.020172 3.257005 4.805875 5.261516 5.092616 4.060912 5.180294 3.739446 5.291123 4.996889 5.569029 5.061248 2.537433 6.847216 6.152776 1.400500 4.703937 2.399970 0.000000 2.727635 4.528588 4.222206 4.067238 3.543910 4.934291 6.442368 4.452750 6.722684 5.909836 7.205228 5.187996 3.828097 8.628153 7.487893 2.434598 3.923223 1.391570 2.781683 0.000000 2.727350 4.176621 5.316491 5.703725 5.011499 5.113152 6.352762 4.910190 6.614511 6.273128 6.661992 5.864646 3.826785 8.011603 7.022634 2.437323 4.886408 2.784556 1.393253 2.419600 0.000000 5.598818 4.636250 2.094995 1.324099 1.359716 4.388669 5.837435 4.424158 6.558351 5.678423 6.827183 3.497844 5.044622 8.224508 6.673313 4.469086 2.094993 3.470428 5.376614 3.616702 5.488494 0.000000 1.758317 4.720750 5.049639 5.179117 4.282008 5.470999 6.894005 5.185497 7.223384 6.645099 7.394622 5.906858 4.317408 8.819859 7.633889 2.800501 4.517284 2.400489 2.399687 1.390939 1.390776 4.700602 0.000000 9.216200 3.237514 3.897516 4.710963 6.049798 2.167526 1.099810 3.087333 2.134824 2.774485 2.138706 2.447521 4.359379 2.791659 2.726390 5.342599 4.899696 5.916636 6.113069 7.059665 7.231289 5.883077 7.638007 0.000000 6.689378 3.144281 2.675736 2.584951 4.255526 2.196378 3.336937 1.091147 3.347220 2.174913 4.705330 2.543237 2.149678 5.831283 5.363751 2.776133 3.744350 2.780328 4.096344 4.077739 5.077659 3.613683 5.055829 3.652392 0.000000 8.713445 3.418337 5.381961 6.031428 7.223436 2.913070 2.174374 2.775536 1.095961 2.171995 2.737473 4.317562 2.982483 3.085964 4.221001 4.327228 6.214580 5.424748 4.848160 6.673289 6.212963 7.063003 6.997123 3.034722 3.825724 0.000000 10.029876 4.380847 5.658573 6.212752 7.748786 3.417465 2.202092 3.402348 1.091382 2.197555 3.017925 4.372152 4.211058 2.867790 4.358307 5.613174 6.712542 6.468064 6.359741 7.781712 7.694610 7.420875 8.310483 2.392228 4.218934 1.761173 0.000000 8.982592 4.209482 4.232532 4.314845 6.250842 2.854544 2.748642 2.174778 2.158957 1.095853 4.254873 3.296282 3.454946 4.805925 5.208437 4.708418 5.498572 5.074498 5.873181 6.419146 7.075543 5.582145 7.295460 2.666386 2.378850 3.065266 2.463799 0.000000 8.615509 4.422851 5.142086 5.205294 6.913206 3.418502 3.402285 2.204030 2.208554 1.092926 4.694329 4.396637 2.655928 5.192358 5.936148 4.111207 6.237074 4.742721 5.177118 6.131765 6.478173 6.305781 6.869579 3.815083 2.699223 2.495785 2.668060 1.760160 0.000000 8.319389 2.461531 5.038353 6.153904 6.663174 2.825321 2.141953 3.842780 2.873829 4.042668 1.094762 3.987912 4.105480 2.151072 2.144436 4.798869 5.437836 5.877204 4.853860 6.804715 5.940869 6.971104 6.821826 3.030040 4.814504 2.602550 3.477583 4.707521 4.780153 0.000000 8.119264 3.365759 2.054983 2.522756 4.205824 2.181305 2.787081 2.755367 3.628150 3.172192 4.019966 1.090004 4.227075 5.068730 4.119171 4.788258 3.329144 4.782293 5.833158 5.794873 6.700005 3.761933 6.670129 2.357588 2.543087 4.507547 4.183297 2.743971 4.166094 4.631231 0.000000 7.818407 2.672431 2.071678 3.244849 3.958018 2.163197 2.715385 3.505786 4.094550 4.184240 3.294433 1.090279 4.684913 4.549064 2.818952 4.980059 2.741427 5.145333 5.664242 5.930452 6.395289 4.106544 6.502993 2.479307 3.617267 4.760783 4.725601 4.087908 5.251052 3.869685 1.771635 0.000000 6.510888 2.764243 4.725891 5.225530 6.015284 2.832192 3.358184 2.175623 2.919113 2.798000 3.998604 4.275274 1.092423 4.967273 5.109184 2.138474 5.269648 3.423365 2.597387 4.572086 3.988781 5.934639 4.783440 4.346011 3.056947 2.369093 3.917915 3.848828 2.896570 3.446457 4.753674 4.960484 0.000000 6.502449 3.893271 4.825273 4.849978 5.986141 3.529340 4.280919 2.139622 3.599135 2.682940 5.330095 4.634530 1.095993 6.254884 6.401325 2.130773 5.539368 2.884395 3.167117 4.177994 4.380342 5.554372 4.773006 5.025427 2.489069 3.386428 4.485320 3.546339 2.353730 5.002138 4.836977 5.569004 1.754103 0.000000 5.283753 0.964424 2.759932 3.703918 3.735422 1.970926 3.274113 2.584756 4.019755 3.943634 3.695340 2.750528 2.561115 5.180699 3.950172 2.231208 2.807074 2.871789 2.523485 3.589029 3.320713 4.123163 3.767097 4.035364 3.001745 3.995744 5.075113 4.569985 4.634052 3.326064 3.701780 3.177825 2.731544 3.630670 0.000000 10.797662 4.812696 6.900801 8.020616 8.705120 4.805121 3.486724 5.839021 4.026428 5.502961 2.175091 5.607010 6.360474 1.093673 2.701779 7.250632 7.406750 8.292342 7.355650 9.272768 8.443446 8.968837 9.330769 3.763638 6.774503 3.961830 3.921722 5.887021 6.211955 2.518218 5.963446 5.201162 5.680931 7.109479 5.745795 0.000000 10.552080 4.603280 6.653787 7.572423 8.605270 4.273190 2.823609 4.881678 2.687443 4.214215 2.198290 5.320196 5.366970 1.092153 3.480069 6.520403 7.389060 7.604164 6.813248 8.746450 8.066700 8.637080 8.940533 3.231034 5.868191 2.556890 2.399926 4.669247 4.746399 2.490093 5.501553 5.250129 4.682659 5.919043 5.473940 1.763219 0.000000 11.031245 4.815775 6.280234 7.243993 8.309669 4.298316 2.778252 5.233395 3.275523 4.626969 2.183291 4.852510 6.117383 1.096178 2.811229 7.180146 7.049114 8.049480 7.614222 9.157188 8.778772 8.344220 9.476552 2.591461 6.036511 3.671553 2.900186 4.721033 5.407499 3.070043 4.906906 4.522450 5.669569 6.764283 5.762834 1.766602 1.769048 0.000000 8.039137 2.442453 3.897393 5.227878 5.316363 2.891800 2.843015 4.446123 4.310300 5.052922 2.185249 3.041652 5.130499 3.472555 1.089817 5.382946 4.000750 6.001312 5.539810 6.674229 6.265429 5.869157 6.786394 3.113414 5.017185 4.554231 4.921687 5.342798 6.050175 2.472148 3.874500 2.328944 4.924506 6.166091 3.230862 3.696337 4.337378 3.828800 0.000000 9.667191 3.744130 4.680575 5.870429 6.429911 3.550351 2.812111 5.017328 4.224049 5.140771 2.180935 3.477824 6.015359 2.796830 1.096589 6.600681 5.129884 7.198391 6.971388 8.042666 7.844478 6.740348 8.331148 2.526718 5.576730 4.723993 4.455814 5.167074 6.177184 3.064661 3.870892 2.655349 5.812794 6.922295 4.631220 3.079182 3.825598 2.651799 1.778598 0.000000 9.496134 3.820940 5.599296 6.896941 7.076794 4.192675 3.505853 5.645311 4.761544 5.894751 2.175701 4.563180 6.249916 2.712494 1.093839 6.702541 5.762438 7.515962 6.720698 8.244522 7.526579 7.612596 8.240899 3.723101 6.385007 4.869725 5.085727 6.212079 6.825922 2.506269 5.208220 3.834026 5.792714 7.227356 4.692282 2.441470 3.705671 3.114704 1.762843 1.764739 0.000000 5.618925 2.948624 2.137457 3.238146 2.150046 3.491700 4.714004 4.498769 5.933015 5.795932 5.004508 2.864754 5.009600 6.500709 4.389653 4.448231 1.078756 4.281259 4.735090 4.420309 4.870993 3.152902 4.710909 4.947651 4.405718 6.244479 6.831881 5.988172 6.678498 5.027180 3.821286 2.724350 5.389428 5.974538 2.706481 6.940350 7.148028 6.795633 3.357492 4.689104 5.078945 0.000000 4.861297 4.056047 3.301829 2.818597 3.613668 3.816150 5.246019 2.908254 5.316628 4.201475 6.369788 4.019432 2.752421 7.663884 6.858379 2.156505 3.729373 1.083107 3.388375 2.133731 3.867470 3.012548 3.375108 5.705297 2.223721 5.498266 6.281561 4.539262 4.391333 6.208305 4.300117 5.001579 3.796033 2.900761 3.370533 8.492312 7.706535 8.022072 6.239939 7.228005 7.787950 4.505741 0.000000 4.868774 3.300929 5.412812 6.017048 5.938618 4.195923 5.029773 3.991725 5.052092 5.034497 5.197189 5.409750 2.734256 6.347931 5.903585 2.152090 5.372636 3.386256 1.084734 3.866317 2.141607 6.263927 3.379454 6.056931 4.590582 4.420698 6.070570 6.011629 5.185384 4.340429 6.194944 5.916293 2.336808 3.378469 2.825089 6.768107 6.235646 7.214272 5.419676 6.813431 6.352015 5.256300 4.291326 0.000000 2.862092 5.334698 4.457473 4.041593 3.380568 5.614874 7.164418 5.126891 7.487403 6.558121 8.007777 5.613655 4.696983 9.447148 8.195960 3.415356 4.102653 2.155192 3.863409 1.081859 3.397016 3.322044 2.147419 7.667767 4.556283 7.543233 8.518179 6.929665 6.786047 7.696816 6.125158 6.357844 5.533135 4.959694 4.418921 10.121166 9.608503 9.899242 7.345138 8.657364 8.990905 4.737905 2.462820 4.947955 0.000000 2.863787 4.806261 6.200890 6.688410 5.811017 5.896998 7.026271 5.822124 7.316999 7.131969 7.132271 6.697368 4.694672 8.435924 7.439274 3.418827 5.654017 3.867080 2.158020 3.398453 1.082539 6.426989 2.148964 7.951580 6.082979 6.812447 8.378915 7.983718 7.333133 6.309552 7.592239 7.119826 4.665317 5.256982 4.037363 8.747300 8.493555 9.277710 6.686500 8.337711 7.805121 5.475854 4.949944 2.474506 4.287278 0.000000 5.741212 5.631931 3.135188 2.101859 2.151703 5.338805 6.781710 5.161675 7.380032 6.357129 7.843709 4.483838 5.692087 9.217545 7.738906 5.058141 3.136994 3.867421 5.995129 3.841631 5.995659 1.079466 5.024307 6.805317 4.237439 7.887017 8.222125 6.208794 6.868242 7.978566 4.606403 5.134940 6.658608 6.044286 5.061086 9.994040 9.583448 9.316375 6.947060 7.782716 8.687791 4.166187 3.291983 6.955131 3.263408 6.946627 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3933589 0.1546340 0.1391031 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= 1.04D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 9.56D-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= 1242 1242 1242 1242 1242 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.38144427685 -1400.44091186546 -0.059467588610 -1400.44076404677 0.000147818699 -1400.44123974299 -0.000475696227 -1400.44125809524 -0.000018352251 -1400.44126330351 -0.000005208271 -1400.44126398500 -0.000000681488 -1400.44126402621 -0.000000041203 -1400.44126403697 -0.000000010768 -1400.44126403745 -0.000000000472 -1400.44126403743 0.000000000014 -1400.44126403732 0.000000000111 -1400.44126404 12 1.394870957654e+03 -7.658382221326e+03 2.673373383905e+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. PT52721.300S Thu Sep 2 12:12:53 2021 GINC-DEPAZ20 PAULAPLA 02-Sep-2021 0 Single Point ipconazole_RSR CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.441264 RMSD=4.440e-09 Dipole=-1.482622,0.652801,-0.3183582 Quadrupole=-3.8083054,0.588426,3.2198794,2.5557331,-1.80861,0.0394582 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9680755784 0.6131975836 1.5864964264 0 -1.1974437052 -0.028971198 1.0188273784 0 -0.2094501835 -2.0549710618 -0.8274833228 0 0.4435831861 -2.067411296 -2.0204965132 0 1.8208371848 -2.7521076358 -0.3602249085 0 -1.8039130527 -0.1909878265 -0.2625969062 0 -3.349175634 0.0875548599 -0.1319919469 0 -1.2662382993 0.8155847771 -1.348327522 0 -3.5781796215 1.3901037706 -0.9203218732 0 -2.5470405398 1.3129023442 -2.0468248018 0 -3.9209159835 0.0859147611 1.3003308165 0 -1.6062543239 -1.6524737023 -0.7274106343 0 -0.4540755569 2.0005760153 -0.7776913165 0 -5.3936818924 0.5258068104 1.2981465833 0 -3.7925199465 -1.2849075426 1.9813226407 0 0.9005345298 1.65162931 -0.190897573 0 0.6336315675 -2.4660611099 0.1466711925 0 1.8272229314 0.8848298002 -0.9079681391 0 1.2667487064 2.099768374 1.0844290605 0 3.0710406921 0.5639333621 -0.3727949968 0 2.5098441934 1.7935679531 1.6340735848 0 1.651463251 -2.493093009 -1.6842529281 0 3.4030480457 1.0228199937 0.8976010017 0 -3.8654273681 -0.7119743456 -0.6831908268 0 -0.6314120348 0.2831050129 -2.0583013864 0 -3.3832846556 2.2567281829 -0.2783650027 0 -4.6020128753 1.4825180591 -1.2868451737 0 -2.8739826071 0.5808829252 -2.7939187836 0 -2.3961984448 2.2601801294 -2.5706547153 0 -3.3436491235 0.8097882222 1.8845175297 0 -2.0462787371 -1.8017217145 -1.7134192008 0 -2.098825226 -2.3202314316 -0.0201748587 0 -1.0434901395 2.5266917123 -0.0232500529 0 -0.2985402644 2.7070611826 -1.601030822 0 -0.246020802 0.0873495401 0.9121574979 0 -5.8045229774 0.4878762608 2.3110099142 0 -5.5221363188 1.5455489075 0.928790931 0 -5.9993700626 -0.1382334821 0.6706121051 0 -2.749387201 -1.5810278119 2.0903530786 0 -4.3218369865 -2.0551622654 1.4077037772 0 -4.2365607938 -1.2596473468 2.9806594055 0 0.3364043165 -2.542023856 1.1808857206 0 1.5743638231 0.5112479241 -1.8926606161 0 0.5637294249 2.6869506671 1.6654872056 0 3.76969851 -0.0485941487 -0.9269664472 0 2.7793446275 2.1416914774 2.6230478988 0 2.4309009903 -2.6233678696 -2.419612052