Gaussian 16 GINC-BELVIS9 PAULAPLA Optimization ipconazole_RRR CONF39 gas EM64L-G16RevC.01 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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-2615766/Gau-7856.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615766/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF39/opt-b3 #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_RRR CONF39 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 1.7291 1.3995 0.9686 1.3363 1.4469 1.3371 1.3133 1.3107 1.3441 1.5643 1.5376 1.5432 1.5478 1.5384 1.0952 1.521 1.5281 1.0965 1.5317 1.0912 1.0903 1.0956 1.0901 1.5264 1.5278 1.0947 1.0919 1.0906 1.503 1.0942 1.0932 1.0912 1.0874 1.0918 1.0923 1.0909 1.0916 1.3922 1.39 1.0793 1.3847 1.0838 1.3868 1.0835 1.3862 1.0813 1.3844 1.0813 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.6627 120.9952 109.1922 129.8019 103.1085 102.7231 115.9386 108.2327 109.098 103.668 109.857 109.8303 105.3646 115.221 108.7519 114.0636 108.3393 104.8963 104.0074 116.172 105.3336 115.5186 107.6956 107.4159 106.9535 110.5362 112.0445 109.2899 112.1172 105.9181 103.7989 110.4908 112.4841 111.3159 112.681 106.1842 115.3233 109.6014 106.9749 110.1658 107.3561 107.0315 112.4576 108.4284 106.7193 109.9098 111.2281 107.9265 111.467 110.5114 109.0924 109.0714 109.6656 106.9246 109.9014 112.0948 112.3119 107.3223 106.5618 108.3775 111.7376 110.8936 111.7155 107.135 107.6036 107.5268 120.395 121.5622 118.0093 110.4693 123.0967 126.434 121.4264 119.501 119.0723 121.4424 119.6244 118.9331 119.2843 120.5012 120.2142 119.2667 120.4968 120.2363 114.5061 121.8817 123.6122 119.6884 119.7407 120.5707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75.0882 -169.0065 -49.5324 178.9717 0.0503 -50.4206 71.3239 -172.6459 128.2535 -110.002 6.0282 -0.2062 179.8927 -179.0028 1.0961 0.1208 -179.9283 0.2599 -179.8431 -0.2401 179.8099 139.783 13.1384 -104.2482 21.3356 -105.3089 137.3045 -95.9881 137.3673 19.9808 -161.5182 70.3604 -48.3618 -37.8723 -165.9937 75.2841 79.47 -48.6514 -167.3736 68.9718 -51.9264 -171.3907 -59.1395 179.9623 60.498 -172.5494 66.5524 -52.9119 2.7375 -116.1434 125.9738 130.0868 11.2059 -106.6769 -113.5138 127.6054 9.7226 62.4911 -172.5243 -56.8165 -59.5882 65.3964 -178.8958 -177.9712 -52.9865 62.7212 39.732 -79.6993 161.8306 168.2538 48.8226 -69.6476 -71.717 168.8518 50.3816 -168.5372 69.9973 -47.2867 69.2233 -52.2422 -169.5262 -50.9585 -172.424 70.2919 -26.0802 92.7859 -148.0479 93.6057 -147.5282 -28.362 -149.2715 -30.4054 88.7608 178.9456 -61.7981 60.5047 54.2543 173.5106 -64.1867 -61.9574 57.2989 179.6016 -65.8285 174.7188 54.7848 62.0848 -57.3678 -177.3018 178.4997 59.047 -60.887 78.3295 -99.5203 -159.3718 22.7784 -42.5865 139.5637 -177.8686 2.3113 0.0562 -179.7639 177.7987 -2.3096 -0.1006 179.7912 0.0614 -179.7408 179.8822 0.08 0.0265 179.8947 -179.866 0.0023 -179.9642 -0.1381 -0.1615 179.6646 179.9211 0.0951 0.0524 -179.7735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2091.5034479813 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= 1.02D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.42D-07 NBFU= 656 Berny optimization. local minimum Step number 39 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00208 0.00268 0.00337 0.00397 0.00410 0.00626 0.00842 0.00867 0.01558 0.01601 0.01905 0.02120 0.02211 0.02238 0.02246 0.02264 0.02277 0.02281 0.02283 0.02288 0.02427 0.02608 0.02628 0.03482 0.03704 0.03766 0.04056 0.04248 0.04357 0.04595 0.04829 0.04989 0.05128 0.05188 0.05296 0.05332 0.05432 0.05470 0.05515 0.05566 0.05673 0.05718 0.05841 0.06215 0.06481 0.06612 0.06819 0.07140 0.07720 0.08115 0.09323 0.09586 0.09970 0.11005 0.12774 0.13141 0.15023 0.15466 0.15535 0.15845 0.15969 0.15992 0.15997 0.15999 0.16003 0.16008 0.16026 0.16053 0.16162 0.16555 0.17280 0.18073 0.18760 0.19222 0.20192 0.20313 0.21930 0.21996 0.23296 0.23802 0.24443 0.24729 0.25000 0.25895 0.26529 0.26993 0.27663 0.28676 0.28810 0.29530 0.29613 0.29747 0.30435 0.31548 0.32161 0.33347 0.34083 0.34106 0.34253 0.34302 0.34388 0.34444 0.34592 0.34618 0.34641 0.34691 0.34696 0.34725 0.34802 0.34822 0.34900 0.35155 0.35547 0.35576 0.35591 0.35824 0.35842 0.36092 0.36285 0.36378 0.41919 0.43241 0.43516 0.45853 0.47068 0.47782 0.48054 0.49994 0.50082 0.53374 0.54121 0.55354 0.60086 0.65435 -1.18247719e-09 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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1.97875 1.87117 1.78681 1.92702 1.96304 1.93599 1.98172 1.86995 1.99543 1.92455 1.86186 1.92730 1.87607 1.87285 1.95439 1.88498 1.86735 1.91656 1.93570 1.90312 1.95447 1.92390 1.89466 1.90510 1.91066 1.87323 1.91822 1.94450 1.94498 1.88768 1.86798 1.89798 1.93809 1.93403 1.94653 1.87623 1.88485 1.88140 2.10003 2.12008 2.06245 1.92983 2.14476 2.20858 2.11799 2.08514 2.08005 2.11855 2.08760 2.07704 2.07822 2.10951 2.09545 2.07764 2.10952 2.09602 2.00125 2.12490 2.15703 2.08551 2.08615 2.11152 1.37233 -2.88988 -0.79056 3.08534 0.00444 -1.02264 1.08967 3.13620 2.04388 -2.12700 -0.08047 -0.00720 3.13962 -3.08044 0.06638 -0.00040 3.13885 0.00646 -3.14059 -0.00375 3.14023 2.07698 -0.19250 -2.23582 0.03399 -2.23549 2.00438 -2.05683 1.95688 -0.08644 -2.61770 1.40183 -0.65307 -0.47140 -2.73505 1.49323 1.60076 -0.66290 -2.71779 1.21966 -0.87429 -2.97890 -1.00123 -3.09518 1.08339 -3.01639 1.17284 -0.93177 0.41428 -1.62709 2.56574 2.68005 0.63868 -1.45168 -1.55559 2.68623 0.59587 1.26217 -2.83728 -0.80903 -0.91435 1.26938 -2.98555 -2.96996 -0.78623 1.24202 0.73396 -1.32813 2.86732 2.99847 0.93638 -1.15136 -1.18556 3.03553 0.94779 -2.94908 1.20956 -0.83761 1.17203 -0.95252 -2.99968 -0.92799 -3.05254 1.18349 -0.70871 1.34701 -2.82930 1.35620 -2.87127 -0.76440 -2.84720 -0.79148 1.31539 -2.98389 -0.89183 1.23151 1.11702 -3.07411 -0.95077 -0.92075 1.17131 -2.98854 -1.09689 3.10234 1.00630 1.12516 -0.95880 -3.05484 -3.11826 1.08097 -1.01507 1.34808 -1.75499 -2.79980 0.38031 -0.75411 2.42600 -3.10380 0.03942 0.00054 -3.13943 3.10305 -0.03882 -0.00083 3.14048 0.00128 -3.13708 3.14125 0.00289 -0.00070 3.13959 3.14117 -0.00172 3.14147 -0.00287 -0.00332 3.13552 3.14143 0.00258 0.00112 -3.13772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001268 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.445347e-09 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 1.7612 1.4239 0.9707 1.3593 1.4597 1.3485 1.3253 1.3229 1.3575 1.5839 1.5487 1.5467 1.5477 1.545 1.0959 1.5309 1.5367 1.0966 1.5333 1.093 1.092 1.0984 1.0915 1.5365 1.5366 1.0957 1.0905 1.091 1.5115 1.095 1.0946 1.094 1.09 1.0941 1.0949 1.0938 1.0943 1.3993 1.3971 1.0793 1.3919 1.0853 1.394 1.0851 1.3919 1.0826 1.3901 1.0826 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.7369 120.6295 109.0969 130.1614 102.8479 102.8185 115.5912 106.7767 108.4495 104.5401 109.9244 111.5084 105.5309 115.8187 106.4415 116.1829 106.4827 105.6457 104.5894 116.3316 103.8781 116.2499 107.464 107.3699 104.5193 110.7346 112.2315 108.7679 113.3734 107.2098 102.3771 110.4104 112.4745 110.9234 113.5437 107.14 114.3303 110.2687 106.6766 110.4263 107.4908 107.3058 111.9788 108.0011 106.991 109.8107 110.9075 109.0413 111.9826 110.2317 108.5553 109.1544 109.473 107.3286 109.9064 111.4121 111.4393 108.1561 107.0271 108.7459 111.0444 110.812 111.5282 107.4998 107.9941 107.7961 120.3234 121.4715 118.1695 110.5711 122.8856 126.5425 121.3522 119.4694 119.1784 121.384 119.6103 119.0058 119.0729 120.866 120.0608 119.04 120.8669 120.0931 114.664 121.7475 123.5883 119.491 119.5276 120.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 78.6266 -165.5801 -45.2978 176.7776 0.2535 -58.5887 62.4375 179.6948 117.112 -121.8617 -4.6045 -0.4108 179.8868 -176.4965 3.8011 -0.0229 179.8433 0.3688 -179.9422 -0.2142 179.9223 119.0097 -11.0211 -128.0953 1.9547 -128.0761 114.8496 -117.8403 112.1289 -4.9453 -149.9885 80.3127 -37.4231 -27.0138 -156.7126 85.5516 91.7119 -37.9869 -155.7228 69.882 -50.092 -170.6778 -57.3662 -177.3402 62.074 -172.8258 67.2002 -53.3856 23.7298 -93.2325 146.9989 153.5483 36.586 -83.1825 -89.1364 153.9013 34.1328 72.311 -162.5698 -46.3601 -52.3939 72.7253 -171.065 -170.1713 -45.0521 71.1576 42.0532 -76.0957 164.2852 171.8006 53.6516 -65.9675 -67.928 173.9231 54.304 -168.9658 69.3065 -47.9875 67.1558 -54.572 -171.866 -53.1662 -174.894 67.812 -40.6017 77.1828 -162.1033 77.7094 -164.5062 -43.7922 -163.1287 -45.3442 75.3697 -170.9658 -51.0993 70.5586 63.9983 -176.1352 -54.4773 -52.7567 67.1098 -171.2322 -62.8475 177.7508 57.6563 64.4671 -54.9345 -175.0291 -178.6633 61.9351 -58.1595 77.2574 -100.5346 -160.3986 21.8094 -43.1885 139.0195 -177.8329 2.2597 0.0309 -179.8766 177.7903 -2.2262 -0.0477 179.9358 0.0731 -179.7417 179.9808 0.166 -0.0401 179.8851 179.9763 -0.0984 179.9935 -0.1641 -0.1901 179.6523 179.9902 0.1478 0.0644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0573714029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.537495 0.000000 10.333797 2.964818 0.000000 10.956949 2.805687 1.336278 0.000000 12.476421 4.852716 2.175258 2.235059 0.000000 8.209772 1.399524 2.486179 2.947477 4.520621 0.000000 8.886337 2.514180 2.972761 3.428672 4.512043 1.564343 0.000000 6.699105 2.381095 3.816770 4.427187 5.914230 1.537643 2.438911 0.000000 8.053022 3.656580 4.082265 4.818277 5.638865 2.475061 1.547795 2.402270 0.000000 6.814475 3.627462 4.258061 5.134187 6.140364 2.410364 2.474772 1.520972 1.531730 0.000000 9.504409 2.851274 3.961366 3.931399 5.168263 2.620042 1.538361 3.455443 2.589206 3.693740 0.000000 8.902445 2.398662 1.446907 2.422916 3.589004 1.543242 2.543387 2.521096 3.321071 3.066571 3.813902 0.000000 6.020187 3.072801 4.383428 5.012489 6.551785 2.602304 3.859974 1.528060 3.821782 2.578919 4.892480 2.973000 0.000000 8.680807 3.123530 5.121945 5.028200 6.558574 3.204646 2.589408 3.504530 3.145220 3.936364 1.526366 4.678208 4.850709 0.000000 10.501704 4.342625 4.838248 4.867937 5.566120 3.936801 2.505557 4.700694 3.093288 4.525933 1.527837 4.907700 6.200687 2.504389 0.000000 4.517811 4.313341 5.860554 6.489254 8.022627 3.904065 4.933076 2.505009 4.539975 3.154309 5.834348 4.435024 1.503020 5.478910 7.071527 0.000000 11.331467 4.264699 1.337142 2.179074 1.310723 3.642721 3.746031 4.886709 4.680092 5.006449 4.735707 2.521597 5.477701 6.070509 5.268488 6.916881 0.000000 3.983569 4.635188 6.731355 7.150383 8.900663 4.561382 5.534876 3.229225 5.231590 4.054344 6.118913 5.377195 2.512955 5.428449 7.397926 1.392249 7.892311 0.000000 3.984585 5.507652 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3.255632 7.840248 3.378062 3.331380 4.395359 5.028433 4.762780 5.258753 2.344450 2.632141 3.512199 4.366677 3.520856 0.000000 10.640511 3.782859 5.361777 4.965928 6.135711 4.218920 3.518540 5.015808 4.164208 5.344999 2.168468 5.437323 6.390433 1.094032 2.794991 7.238509 6.034174 7.251610 8.291046 8.289516 9.221825 5.473264 9.208120 4.279161 4.557721 3.699982 4.692720 6.115226 5.946091 2.420513 6.091413 6.107430 7.040371 6.399187 3.825649 0.000000 9.003041 2.437670 4.750051 4.531769 6.118823 2.977539 2.797710 3.490105 3.306557 4.099851 2.184404 4.402166 4.774305 1.090009 3.481833 5.543622 5.712848 5.499297 6.666665 6.570585 7.584417 5.421412 7.528791 3.816410 2.884235 2.815084 4.163897 4.980499 4.649048 2.534006 4.900124 5.107100 5.541797 4.761384 2.858929 1.768675 0.000000 9.393077 3.887947 5.570659 5.587440 6.674111 3.867645 2.946969 4.202098 2.918407 4.160303 2.187851 5.271791 5.683647 1.094118 2.742344 6.306206 6.243818 6.368380 7.184910 7.275550 8.007383 6.256931 8.035855 3.834223 3.699391 2.180800 3.393237 5.030832 4.561543 3.060422 6.006930 5.705180 6.346186 5.963884 4.295740 1.759267 1.775316 0.000000 10.814648 4.947681 5.147510 5.460065 5.612532 4.355401 2.805224 5.027640 2.941434 4.457207 2.183629 5.230702 6.528675 2.816037 1.094938 7.394934 5.245805 7.894584 8.003160 8.886002 8.984706 5.694012 9.378840 2.922024 5.080625 2.989499 2.630384 4.848146 5.077956 3.060082 6.245278 5.337446 6.800739 6.986583 5.081329 3.225091 3.794146 2.591120 0.000000 11.966976 4.969960 5.104179 4.992466 5.144060 4.791660 3.487286 5.823501 4.218438 5.657981 2.179840 5.565681 7.275626 2.735976 1.093786 8.305469 5.185520 8.700008 9.112677 9.795575 10.168526 4.991894 10.468788 3.607079 5.799573 4.212664 4.195175 6.072822 6.407290 2.490144 6.499653 5.935940 7.597704 7.492208 4.811149 2.560880 3.765103 3.003042 1.765083 0.000000 11.630916 4.757504 4.032740 4.314388 3.993824 4.154844 2.770540 5.243128 3.609239 4.896671 2.189231 4.554263 6.593416 3.486040 1.094342 7.733333 3.828914 8.395293 8.384139 9.547606 9.539205 4.245150 10.058981 2.368143 5.549397 4.056446 3.403547 5.012573 5.770181 2.476501 5.592368 4.687836 6.675773 6.920878 4.590172 3.771472 4.339508 3.780913 1.771098 1.767941 0.000000 11.340812 4.900890 2.136272 3.234196 2.148301 3.986725 3.865407 5.058083 4.881083 5.029520 4.610533 2.884275 5.578468 6.080978 4.824296 6.968568 1.079257 8.051564 7.409616 9.324212 8.772546 3.152406 9.630725 2.914084 5.957788 5.870120 4.932534 4.441559 6.060564 4.334126 3.608152 2.548841 5.047008 5.795019 4.589615 6.671421 6.306237 6.642452 5.389693 5.614143 4.043068 0.000000 4.871982 4.099969 6.470121 6.716031 8.620445 4.337149 5.460611 3.231431 5.225211 4.319063 6.243334 5.205243 2.720597 5.822742 7.639633 2.151779 7.712162 1.085274 3.385219 2.142013 3.869251 8.028259 3.380806 6.296964 2.669172 5.016074 6.229367 5.023606 4.180406 6.507369 4.870799 5.607029 3.736056 2.557199 4.971059 6.648274 4.884356 5.968957 7.710137 8.318131 8.172963 8.026432 0.000000 4.870823 5.806811 6.389599 7.383311 8.395511 4.903176 5.661981 3.617639 5.005014 3.475981 7.118866 4.974116 2.744562 7.479374 8.060315 2.151157 7.121461 3.386336 1.085089 3.868478 2.141833 8.468651 3.379069 5.881436 4.206518 5.465188 5.475356 3.209168 3.147360 7.561773 4.870506 4.475582 2.413472 3.642856 6.556043 8.549733 7.018505 7.444679 7.909350 9.075412 8.154834 6.836344 4.287297 0.000000 2.863947 6.506328 8.816048 9.159600 10.981054 6.591565 7.498692 5.251561 6.870774 5.872535 8.310155 7.473198 4.682275 7.723253 9.576819 3.416149 9.994626 2.157671 3.865971 1.082571 3.398983 10.462896 2.149201 8.335259 4.678093 6.508245 7.720401 6.548950 5.295792 8.740901 7.170980 7.683521 5.510448 4.789262 7.410274 8.545984 6.853913 7.599247 9.438081 10.262417 10.178197 10.182668 2.476492 4.951001 0.000000 2.863617 7.696528 8.756439 9.659008 10.804530 6.976395 7.645570 5.497051 6.703623 5.282321 8.985583 7.313476 4.696091 9.037211 9.914457 3.415960 9.545336 3.866549 2.159524 3.399491 1.082572 10.803859 2.147934 8.024823 5.696493 6.859246 7.124484 5.285588 4.523768 9.551045 7.170462 6.900523 4.714748 5.447021 8.554331 10.095409 8.507005 8.804959 9.600179 10.884123 10.162378 9.272512 4.951788 2.475611 4.288362 0.000000 13.120517 4.701909 3.138452 2.103763 2.151312 4.995737 5.120170 6.525537 6.664034 7.206664 4.700984 4.480716 7.165721 5.703939 5.177980 8.640030 3.137632 9.209857 9.621450 10.591718 10.956620 1.079077 11.381882 4.835570 6.909986 7.174884 7.098015 7.205603 8.272922 3.663706 4.782955 5.198811 7.149160 6.799356 3.776895 5.661745 5.820281 6.702453 6.238796 5.256878 4.793913 4.165662 8.683904 9.451072 11.142133 11.749302 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496039 0.0972885 0.0910232 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= 668 668 668 668 668 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 2076.6745752084 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 -0.0570808244 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2074.5995100271 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 -0.0567486716 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.1272553379 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 -0.0571426578 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.2717507905 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 -0.0571872996 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.6308454616 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 -0.0571569849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2078.1297090581 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 -0.0571868714 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2078.1155228027 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 -0.0571936921 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.7263809686 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 -0.0571878112 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.5232064808 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 -0.0571995839 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.3016202173 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 -0.0572180145 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.1992121287 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 -0.0572065611 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.0358002011 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 -0.0571925496 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2077.0042206385 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 -0.0571982879 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.9307687269 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 -0.0572042016 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7852609598 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 -0.0572108202 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2090.9486468211 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 -0.0565781203 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2075.7612083929 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 -0.0574084482 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.4714264690 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 -0.0572314609 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2074.5789070861 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 -0.0571975643 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.5051316563 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 -0.0571962980 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.4739617293 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 -0.0572240776 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.4714548002 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 -0.0572313329 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.1977863412 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 -0.0572543484 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.2559454405 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 -0.0572312849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7655848987 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 -0.0572802046 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.3118071119 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 -0.0572408135 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.3139887581 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 -0.0572845560 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.0306117960 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 -0.0572494472 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.0368708213 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 -0.0573307673 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2075.9595016454 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 -0.0573062042 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.1392557118 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 -0.0573405292 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.6454041701 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 -0.0575151523 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7276723948 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 -0.0574482141 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7118709967 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 -0.0574853546 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7701990267 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 -0.0575329338 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7177010195 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 -0.0575031485 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7477764216 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 -0.0575176819 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2076.7266957337 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 -0.0575103349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.25D-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= 665 665 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.70237974713 -1399.19982780201 0.502551945120 -1400.34630535108 -1.146477549069 -1400.35425034685 -0.007944995771 -1400.37123980707 -0.016989460221 -1400.37206744442 -0.000827637342 -1400.37214995005 -0.000082505635 -1400.37215910683 -0.000009156782 -1400.37215953691 -0.000000430081 -1400.37215963719 -0.000000100275 -1400.37215964311 -0.000000005921 -1400.37215964401 -0.000000000900 -1400.37215964424 -0.000000000225 -1400.37215964410 0.000000000132 -1400.37215964405 0.000000000058 -1400.37215964 15 1.395751699478e+03 -7.461978457999e+03 2.574408522299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.27002193e-01 -2.56119246e-01 6.60401580e-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 0.014099858 -0.003951587 0.001322132 0.001069797 -0.002013459 -0.012276340 0.010217884 0.001050923 0.006036450 0.004703545 -0.005126420 -0.018061871 -0.014447393 0.002762821 0.005370414 0.002032713 0.001524257 0.008867709 -0.004574355 -0.000345146 0.002025364 0.002785077 -0.001300599 -0.001750138 0.000212392 -0.003669498 0.004857756 0.003417235 -0.000101863 0.004440497 -0.002467116 -0.000161191 -0.001844750 0.005789824 0.004693535 0.002742535 -0.000305136 0.003750615 -0.001468575 0.003108906 -0.001865305 -0.003267232 -0.002861695 -0.002835029 0.001941799 -0.001393013 0.001671386 -0.000702155 0.003833286 0.003868952 0.016225992 -0.002628198 -0.001512411 -0.004533221 -0.002043086 0.002833963 0.004041919 0.001446374 -0.002828495 -0.004454995 0.001832655 0.001957007 0.004872089 -0.013906385 -0.001492172 -0.010607216 -0.006046525 0.001576797 -0.000560852 0.000398739 0.000928909 -0.000952350 -0.001247201 0.000673090 -0.000786740 0.000082213 -0.000375277 -0.000407292 -0.000710389 0.000030159 0.001148163 -0.000122032 0.000886698 0.000232960 0.001059062 -0.000141057 -0.000056908 0.000233518 0.001363164 -0.000892258 -0.000218876 -0.001085936 -0.001383018 -0.000226885 -0.000639937 0.000240638 -0.000420057 0.000092642 0.000742092 -0.000931272 -0.000490421 -0.000934933 -0.001984800 0.001044543 -0.000640162 -0.001103361 -0.001616886 -0.000987042 0.000480535 0.002280660 -0.000515292 0.000963874 -0.000349800 0.001543362 0.001137059 -0.000492777 0.001151018 -0.000566520 -0.001449459 -0.001329874 -0.001471137 0.001186593 0.000900679 0.000490690 -0.000078109 0.000101994 -0.000747285 -0.000244314 -0.000898614 -0.000622538 0.000595209 0.000854925 0.000965570 -0.000560591 -0.000548742 0.001016868 0.000061990 0.000717816 -0.000332418 -0.000106174 -0.000517735 0.018061871 0.004019365 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37546712588 -1400.37548982464 -0.000022698756 -1400.37548963286 0.000000191786 -1400.37549019998 -0.000000567122 -1400.37549020488 -0.000000004908 -1400.37549020847 -0.000000003590 -1400.37549020894 -0.000000000465 -1400.37549020890 0.000000000037 -1400.37549020891 -0.000000000005 -1400.37549021 9 1.395144016995e+03 -7.431949676420e+03 2.559760983818e+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) PT453557.500S Mon Aug 30 15:54:00 2021 2.18105404e-01 -2.75737457e-01 7.33761084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3754902 8.854E-9 2.171E-6 -16.5769877,6.4880975,10.0888901,1.8734481,0.453238,3.0972926 C01 [X(C18H24Cl1N3O1)] -0.2586939 0.2961224 0.7123169 -0.000001053 0.000000846 -0.000000383 0.000000792 -0.000001423 -0.000006816 0.000006905 0.000002045 0.000001620 -0.000004559 -0.000001037 0.000001458 -0.000001518 0.000000995 -0.000002617 0.000001151 0.000002389 0.000008406 0.000001169 0.000001017 0.000002488 0.000000484 0.000003800 -0.000004782 0.000004211 0.000001656 -0.000000008 -0.000005034 -0.000003178 0.000002602 -0.000001979 -0.000001890 -0.000003089 -0.000000132 0.000000324 0.000001976 -0.000002707 -0.000002458 0.000000862 0.000002091 0.000000333 0.000001954 0.000001766 0.000000095 -0.000000519 0.000000167 0.000002365 0.000004908 0.000004251 -0.000004181 0.000003558 0.000002760 -0.000002413 -0.000002005 -0.000004548 0.000001199 -0.000002640 -0.000004692 0.000001106 -0.000002598 0.000002750 -0.000000647 -0.000001543 -0.000005858 -0.000001723 -0.000004278 0.000003989 0.000001565 0.000004619 -0.000001001 -0.000000269 -0.000001412 -0.000000560 -0.000000732 -0.000000555 -0.000000389 -0.000001392 -0.000001581 -0.000000395 -0.000000795 -0.000000399 0.000000923 0.000001000 -0.000000105 0.000000545 0.000000473 -0.000000916 0.000000747 0.000000226 0.000000024 0.000001728 0.000000263 0.000000460 0.000000589 -0.000000243 0.000000841 -0.000001053 0.000000412 0.000000967 -0.000000218 0.000001160 0.000000003 -0.000000143 -0.000000625 0.000001069 -0.000000632 -0.000000198 -0.000001116 -0.000000180 0.000000541 -0.000000397 -0.000000068 -0.000000381 -0.000000215 0.000000480 -0.000000898 -0.000000087 0.000000183 -0.000000697 -0.000000664 0.000000041 -0.000000281 -0.000000139 -0.000000269 -0.000000119 0.000000097 -0.000000067 0.000000633 -0.000000087 0.000000172 0.000000097 0.000000905 0.000000378 0.000000759 -0.000000072 -0.000000572 0.000000653 0.000000531 -0.000000645 -0.000000372 -0.000000325 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-BELVIS9 PAULAPLA Optimization ipconazole_RRR CONF39 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_RRR CONF39 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_RRR/gas/CONF39/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 1.7612 1.4239 0.9707 1.3593 1.4597 1.3485 1.3253 1.3229 1.3575 1.5839 1.5487 1.5467 1.5477 1.545 1.0959 1.5309 1.5367 1.0966 1.5333 1.093 1.092 1.0984 1.0915 1.5365 1.5366 1.0957 1.0905 1.091 1.5115 1.095 1.0946 1.094 1.09 1.0941 1.0949 1.0938 1.0943 1.3993 1.3971 1.0793 1.3919 1.0853 1.394 1.0851 1.3919 1.0826 1.3901 1.0826 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.7369 120.6295 109.0969 130.1614 102.8479 102.8185 115.5912 106.7767 108.4495 104.5401 109.9244 111.5084 105.5309 115.8187 106.4415 116.1829 106.4827 105.6457 104.5894 116.3316 103.8781 116.2499 107.464 107.3699 104.5193 110.7346 112.2315 108.7679 113.3734 107.2098 102.3771 110.4104 112.4745 110.9234 113.5437 107.14 114.3303 110.2687 106.6766 110.4263 107.4908 107.3058 111.9788 108.0011 106.991 109.8107 110.9075 109.0413 111.9826 110.2317 108.5553 109.1544 109.473 107.3286 109.9064 111.4121 111.4393 108.1561 107.0271 108.7459 111.0444 110.812 111.5282 107.4998 107.9941 107.7961 120.3234 121.4715 118.1695 110.5711 122.8856 126.5425 121.3522 119.4694 119.1784 121.384 119.6103 119.0058 119.0729 120.866 120.0608 119.04 120.8669 120.0931 114.664 121.7475 123.5883 119.491 119.5276 120.9813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 78.6266 -165.5801 -45.2978 176.7776 0.2535 -58.5887 62.4375 179.6948 117.112 -121.8617 -4.6045 -0.4108 179.8868 -176.4965 3.8011 -0.0229 179.8433 0.3688 -179.9422 -0.2142 179.9223 119.0097 -11.0211 -128.0953 1.9547 -128.0761 114.8496 -117.8403 112.1289 -4.9453 -149.9885 80.3127 -37.4231 -27.0138 -156.7126 85.5516 91.7119 -37.9869 -155.7228 69.882 -50.092 -170.6778 -57.3662 -177.3402 62.074 -172.8258 67.2002 -53.3856 23.7298 -93.2325 146.9989 153.5483 36.586 -83.1825 -89.1364 153.9013 34.1328 72.311 -162.5698 -46.3601 -52.3939 72.7253 -171.065 -170.1713 -45.0521 71.1576 42.0532 -76.0957 164.2852 171.8006 53.6516 -65.9675 -67.928 173.9231 54.304 -168.9658 69.3065 -47.9875 67.1558 -54.572 -171.866 -53.1662 -174.894 67.812 -40.6017 77.1828 -162.1033 77.7094 -164.5062 -43.7922 -163.1287 -45.3442 75.3697 -170.9658 -51.0993 70.5586 63.9983 -176.1352 -54.4773 -52.7567 67.1098 -171.2322 -62.8475 177.7508 57.6563 64.4671 -54.9345 -175.0291 -178.6633 61.9351 -58.1595 77.2574 -100.5346 -160.3986 21.8094 -43.1885 139.0195 -177.8329 2.2597 0.0309 -179.8766 177.7903 -2.2262 -0.0477 179.9358 0.0731 -179.7417 179.9808 0.166 -0.0401 179.8851 179.9763 -0.0984 179.9935 -0.1641 -0.1901 179.6523 179.9902 0.1478 0.0644 -179.778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00193 0.00235 0.00315 0.00331 0.00438 0.00590 0.00707 0.00771 0.00937 0.01577 0.01681 0.01721 0.01743 0.01748 0.01963 0.02026 0.02236 0.02331 0.02543 0.02604 0.02829 0.02938 0.03579 0.03678 0.03898 0.03926 0.04014 0.04101 0.04235 0.04321 0.04349 0.04411 0.04468 0.04553 0.04595 0.04622 0.04658 0.04817 0.04826 0.05112 0.05340 0.05409 0.05694 0.05870 0.06153 0.06547 0.06589 0.07109 0.07248 0.07803 0.07842 0.08248 0.09307 0.10131 0.10868 0.11290 0.11558 0.11617 0.11697 0.11881 0.11948 0.12275 0.12634 0.12921 0.13265 0.14003 0.14142 0.14558 0.15172 0.15882 0.17653 0.18016 0.18029 0.18710 0.18827 0.18945 0.19164 0.19442 0.19477 0.20168 0.20276 0.21390 0.22282 0.22977 0.23996 0.24607 0.25306 0.26047 0.26313 0.26616 0.27589 0.28045 0.28537 0.29057 0.29364 0.29556 0.31329 0.31445 0.32054 0.32375 0.32561 0.32715 0.32784 0.32837 0.33008 0.33034 0.33327 0.33559 0.33569 0.33802 0.33837 0.33965 0.34019 0.34476 0.34783 0.35211 0.35494 0.35598 0.35947 0.36125 0.36839 0.37011 0.37110 0.40538 0.41037 0.41891 0.42001 0.46280 0.46357 0.48292 0.49267 0.50431 0.51554 0.59809 Angle between quadratic step and forces= 81.06 degrees. 1 2 0.00024856 0.00000003 0.00000002 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 3.32820 2.69073 1.83433 2.56863 2.75840 2.54828 2.50447 2.49998 2.56538 2.99310 2.92665 2.92278 2.92471 2.91971 2.07086 2.89290 2.90391 2.07232 2.89759 2.06539 2.06349 2.07566 2.06268 2.90348 2.90369 2.07054 2.06078 2.06176 2.85625 2.06933 2.06858 2.06742 2.05982 2.06758 2.06913 2.06696 2.06801 2.64434 2.64018 2.03950 2.63036 2.05087 2.63421 2.05052 2.63037 2.04576 2.62699 2.04576 2.03916 1.89782 2.10538 1.90410 2.27174 1.79503 1.79452 2.01745 1.86361 1.89280 1.82457 1.91854 1.94619 1.84186 2.02142 1.85775 2.02777 1.85847 1.84387 1.82543 2.03037 1.81301 2.02894 1.87560 1.87396 1.82421 1.93268 1.95881 1.89836 1.97874 1.87116 1.78682 1.92702 1.96305 1.93598 1.98171 1.86995 1.99544 1.92455 1.86186 1.92730 1.87607 1.87284 1.95440 1.88497 1.86735 1.91656 1.93570 1.90313 1.95447 1.92391 1.89465 1.90510 1.91066 1.87324 1.91823 1.94451 1.94498 1.88768 1.86798 1.89797 1.93809 1.93403 1.94653 1.87623 1.88485 1.88140 2.10004 2.12008 2.06245 1.92983 2.14476 2.20858 2.11799 2.08513 2.08006 2.11855 2.08759 2.07704 2.07821 2.10951 2.09546 2.07764 2.10953 2.09602 2.00126 2.12489 2.15702 2.08551 2.08615 2.11152 1.37229 -2.88992 -0.79060 3.08535 0.00442 -1.02257 1.08974 3.13627 2.04399 -2.12689 -0.08036 -0.00717 3.13962 -3.08045 0.06634 -0.00040 3.13886 0.00644 -3.14058 -0.00374 3.14024 2.07711 -0.19236 -2.23569 0.03412 -2.23535 2.00450 -2.05670 1.95702 -0.08631 -2.61779 1.40172 -0.65316 -0.47148 -2.73515 1.49316 1.60067 -0.66300 -2.71787 1.21967 -0.87427 -2.97889 -1.00123 -3.09517 1.08340 -3.01638 1.17286 -0.93175 0.41416 -1.62721 2.56561 2.67992 0.63855 -1.45181 -1.55572 2.68609 0.59573 1.26207 -2.83738 -0.80914 -0.91445 1.26930 -2.98565 -2.97005 -0.78631 1.24193 0.73397 -1.32812 2.86732 2.99849 0.93640 -1.15135 -1.18557 3.03553 0.94778 -2.94901 1.20963 -0.83754 1.17209 -0.95246 -2.99963 -0.92793 -3.05248 1.18354 -0.70863 1.34709 -2.82924 1.35628 -2.87117 -0.76432 -2.84713 -0.79141 1.31545 -2.98392 -0.89185 1.23148 1.11698 -3.07414 -0.95081 -0.92078 1.17129 -2.98857 -1.09690 3.10234 1.00629 1.12516 -0.95879 -3.05483 -3.11826 1.08097 -1.01507 1.34840 -1.75466 -2.79948 0.38065 -0.75378 2.42635 -3.10377 0.03944 0.00054 -3.13944 3.10303 -0.03885 -0.00083 3.14047 0.00128 -3.13708 3.14126 0.00290 -0.00070 3.13959 3.14118 -0.00172 3.14148 -0.00286 -0.00332 3.13552 3.14142 0.00258 0.00112 -3.13772 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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2.50447 2.49998 2.56538 2.99310 2.92664 2.92277 2.92470 2.91972 2.07086 2.89292 2.90390 2.07232 2.89757 2.06540 2.06349 2.07566 2.06269 2.90347 2.90369 2.07053 2.06078 2.06176 2.85626 2.06933 2.06858 2.06742 2.05982 2.06758 2.06914 2.06696 2.06801 2.64435 2.64016 2.03950 2.63034 2.05087 2.63423 2.05052 2.63038 2.04576 2.62698 2.04576 2.03916 1.89781 2.10540 1.90409 2.27173 1.79504 1.79453 2.01743 1.86359 1.89281 1.82458 1.91855 1.94619 1.84185 2.02142 1.85774 2.02778 1.85848 1.84386 1.82543 2.03037 1.81301 2.02893 1.87559 1.87398 1.82419 1.93267 1.95881 1.89837 1.97876 1.87117 1.78681 1.92702 1.96303 1.93599 1.98172 1.86995 1.99543 1.92455 1.86186 1.92730 1.87607 1.87284 1.95439 1.88499 1.86735 1.91656 1.93569 1.90312 1.95448 1.92390 1.89466 1.90510 1.91066 1.87323 1.91822 1.94451 1.94498 1.88768 1.86798 1.89798 1.93809 1.93403 1.94653 1.87622 1.88485 1.88140 2.10003 2.12009 2.06245 1.92983 2.14476 2.20858 2.11799 2.08513 2.08006 2.11855 2.08760 2.07703 2.07822 2.10951 2.09545 2.07764 2.10952 2.09603 2.00126 2.12490 2.15703 2.08551 2.08616 2.11151 1.37229 -2.88992 -0.79060 3.08532 0.00444 -1.02263 1.08968 3.13621 2.04386 -2.12701 -0.08049 -0.00720 3.13963 -3.08041 0.06641 -0.00041 3.13885 0.00646 -3.14060 -0.00375 3.14023 2.07696 -0.19251 -2.23584 0.03398 -2.23549 2.00437 -2.05685 1.95686 -0.08646 -2.61768 1.40185 -0.65305 -0.47138 -2.73504 1.49325 1.60079 -0.66287 -2.71777 1.21966 -0.87429 -2.97890 -1.00123 -3.09518 1.08339 -3.01640 1.17283 -0.93178 0.41429 -1.62708 2.56575 2.68005 0.63868 -1.45167 -1.55559 2.68623 0.59587 1.26217 -2.83728 -0.80903 -0.91434 1.26940 -2.98554 -2.96995 -0.78622 1.24203 0.73395 -1.32815 2.86730 2.99846 0.93636 -1.15137 -1.18558 3.03551 0.94778 -2.94909 1.20955 -0.83761 1.17202 -0.95253 -2.99969 -0.92799 -3.05254 1.18348 -0.70870 1.34702 -2.82929 1.35620 -2.87126 -0.76439 -2.84720 -0.79147 1.31540 -2.98386 -0.89180 1.23154 1.11705 -3.07408 -0.95074 -0.92072 1.17134 -2.98850 -1.09687 3.10236 1.00632 1.12518 -0.95878 -3.05482 -3.11824 1.08099 -1.01505 1.34801 -1.75507 -2.79987 0.38023 -0.75418 2.42592 -3.10380 0.03942 0.00054 -3.13943 3.10306 -0.03882 -0.00083 3.14048 0.00128 -3.13708 3.14125 0.00289 -0.00070 3.13959 3.14117 -0.00172 3.14147 -0.00287 -0.00332 3.13552 3.14143 0.00258 0.00112 -3.13772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001483 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.971292e-09 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 1.7612 1.4239 0.9707 1.3593 1.4597 1.3485 1.3253 1.3229 1.3575 1.5839 1.5487 1.5467 1.5477 1.545 1.0959 1.5309 1.5367 1.0966 1.5333 1.093 1.092 1.0984 1.0915 1.5365 1.5366 1.0957 1.0905 1.091 1.5115 1.095 1.0946 1.094 1.09 1.0941 1.0949 1.0938 1.0943 1.3993 1.3971 1.0793 1.3919 1.0853 1.394 1.0851 1.3919 1.0826 1.3901 1.0826 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.7369 120.6295 109.0969 130.1614 102.8479 102.8185 115.5912 106.7767 108.4495 104.5401 109.9244 111.5084 105.5309 115.8187 106.4415 116.1829 106.4827 105.6457 104.5894 116.3316 103.8781 116.2499 107.464 107.3699 104.5193 110.7346 112.2315 108.7679 113.3734 107.2098 102.3771 110.4104 112.4745 110.9234 113.5437 107.14 114.3303 110.2687 106.6766 110.4263 107.4908 107.3058 111.9788 108.0011 106.991 109.8107 110.9075 109.0413 111.9826 110.2317 108.5553 109.1544 109.473 107.3286 109.9064 111.4121 111.4393 108.1561 107.0271 108.7459 111.0444 110.812 111.5282 107.4998 107.9941 107.7961 120.3234 121.4715 118.1695 110.5711 122.8856 126.5425 121.3522 119.4694 119.1784 121.384 119.6103 119.0058 119.0729 120.866 120.0608 119.04 120.8669 120.0931 114.664 121.7475 123.5883 119.491 119.5276 120.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 78.6266 -165.5801 -45.2978 176.7776 0.2535 -58.5887 62.4375 179.6948 117.112 -121.8617 -4.6045 -0.4108 179.8868 -176.4965 3.8011 -0.0229 179.8433 0.3688 -179.9422 -0.2142 179.9223 119.0097 -11.0211 -128.0953 1.9547 -128.0761 114.8496 -117.8403 112.1289 -4.9453 -149.9885 80.3127 -37.4231 -27.0138 -156.7126 85.5516 91.7119 -37.9869 -155.7228 69.882 -50.092 -170.6778 -57.3662 -177.3402 62.074 -172.8258 67.2002 -53.3856 23.7298 -93.2325 146.9989 153.5483 36.586 -83.1825 -89.1364 153.9013 34.1328 72.311 -162.5698 -46.3601 -52.3939 72.7253 -171.065 -170.1713 -45.0521 71.1576 42.0532 -76.0957 164.2852 171.8006 53.6516 -65.9675 -67.928 173.9231 54.304 -168.9658 69.3065 -47.9875 67.1558 -54.572 -171.866 -53.1662 -174.894 67.812 -40.6017 77.1828 -162.1033 77.7094 -164.5062 -43.7922 -163.1287 -45.3442 75.3697 -170.9658 -51.0993 70.5586 63.9983 -176.1352 -54.4773 -52.7567 67.1098 -171.2322 -62.8475 177.7508 57.6563 64.4671 -54.9345 -175.0291 -178.6633 61.9351 -58.1595 77.2574 -100.5346 -160.3986 21.8094 -43.1885 139.0195 -177.8329 2.2597 0.0309 -179.8766 177.7903 -2.2262 -0.0477 179.9358 0.0731 -179.7417 179.9808 0.166 -0.0401 179.8851 179.9763 -0.0984 179.9935 -0.1641 -0.1901 179.6523 179.9902 0.1478 0.0644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2076.7266957337 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 -0.0575103349 0.000000 8.604611 0.000000 10.410640 2.978041 0.000000 11.046759 2.859138 1.359258 0.000000 12.562469 4.840709 2.195961 2.258521 0.000000 8.284290 1.423872 2.492544 3.022457 4.497912 0.000000 9.013910 2.546446 2.967649 3.536201 4.410474 1.583882 0.000000 6.761642 2.387249 3.854652 4.503431 5.931007 1.548718 2.477678 0.000000 8.061220 3.543946 4.316311 5.030566 5.811403 2.493343 1.547688 2.387662 0.000000 6.855667 3.612703 4.424907 5.308376 6.257076 2.436484 2.436469 1.530859 1.533339 0.000000 10.080105 2.885240 3.570322 3.614503 4.487522 2.650931 1.545042 3.708446 2.625396 3.826635 0.000000 8.966949 2.411118 1.459683 2.449486 3.622885 1.546669 2.563301 2.558744 3.569407 3.263402 3.649961 0.000000 6.068437 3.178055 4.382769 5.063749 6.564859 2.621297 3.877196 1.536684 3.830939 2.604965 5.128729 2.944311 0.000000 9.697493 3.100208 4.796585 4.638079 5.869700 3.317304 2.589190 3.986781 3.114633 4.256969 1.536453 4.648296 5.411982 0.000000 11.144696 4.394127 4.404260 4.546622 4.717614 3.960967 2.528448 4.935071 3.230579 4.654474 1.536567 4.715827 6.387349 2.523812 0.000000 4.557650 4.389274 5.880540 6.544410 8.053705 3.935839 4.986697 2.526810 4.537058 3.175092 6.203613 4.436282 1.511464 6.236927 7.421341 0.000000 11.409220 4.243454 1.348494 2.205761 1.322931 3.595037 3.609211 4.889509 4.880445 5.131083 4.118365 2.547173 5.461933 5.541026 4.507829 6.927738 0.000000 4.021960 4.674967 6.722915 7.167576 8.904147 4.592692 5.640886 3.245310 5.186923 4.053232 6.622152 5.348140 2.525531 6.333509 7.925860 1.399324 7.880107 0.000000 4.022690 5.594690 6.677791 7.524053 8.781207 4.899347 5.749541 3.464343 5.062945 3.569686 7.098029 5.221671 2.537993 7.240927 8.154541 1.397123 7.560727 2.399151 0.000000 2.730016 6.013595 8.084551 8.553375 10.261716 5.910206 6.830607 4.490033 6.171974 5.034174 7.792728 6.691405 3.814101 7.384075 9.029975 2.433594 9.210638 1.391924 2.783426 0.000000 2.729036 6.761438 8.048622 8.858816 10.156153 6.155391 6.922961 4.653838 6.068462 4.651442 8.206056 6.591718 3.824208 8.183835 9.234555 2.433832 8.938298 2.783996 1.393966 2.421170 0.000000 12.300355 4.096445 2.098849 1.325306 1.357540 4.154111 4.305479 5.669140 5.827198 6.280770 4.153923 3.498093 6.295534 5.315288 4.696646 7.787411 2.095225 8.461470 8.696561 9.843068 10.049612 0.000000 1.761209 6.924498 8.656596 9.300550 10.815214 6.570315 7.384748 5.058986 6.549619 5.273081 8.502236 7.212079 4.307316 8.234433 9.620904 2.796441 9.668898 2.399549 2.399363 1.391931 1.390143 10.551853 0.000000 9.667515 3.273353 2.563562 3.394031 3.715368 2.166127 1.095853 3.144486 2.135099 2.879534 2.121623 2.456757 4.348681 3.479010 2.583150 5.549552 2.831513 6.386325 6.159141 7.586728 7.396365 3.926508 8.019808 0.000000 6.493298 2.372180 4.572566 4.972697 6.593293 2.101389 2.848191 1.096623 2.636287 2.133947 3.722282 3.414047 2.137791 3.559566 5.032773 2.684245 5.677188 2.905643 3.788064 4.088431 4.763258 6.166260 4.871186 3.757697 0.000000 7.844174 3.715457 5.090155 5.600834 6.583959 3.018808 2.188072 2.746971 1.092960 2.150364 2.745293 4.349098 4.218338 2.658006 3.398240 4.703466 5.759931 5.070096 5.322821 5.945968 6.165874 6.439835 6.432246 3.020063 2.536803 0.000000 8.646731 4.534180 4.818370 5.632240 6.022810 3.409636 2.206019 3.372627 1.091951 2.207254 3.097493 4.236006 4.714729 3.741591 3.176842 5.360203 5.107322 6.095092 5.674630 6.989687 6.623985 6.246913 7.214337 2.351250 3.700606 1.758732 0.000000 7.253790 4.154017 4.232604 5.326825 5.973528 2.805899 2.822794 2.173201 2.181862 1.098392 4.339208 3.096291 2.829136 5.055971 5.007146 3.513718 4.744036 4.643818 3.632589 5.614550 4.805375 6.202089 5.668045 2.851591 3.053974 3.058691 2.485085 0.000000 6.001908 4.429299 5.500555 6.359905 7.346915 3.411945 3.414187 2.193739 2.208993 1.091526 4.673833 4.282419 2.947837 4.855700 5.438462 2.965197 6.210611 3.726989 3.106457 4.455169 3.946848 7.360810 4.535603 3.910703 2.462939 2.442175 2.696585 1.761976 0.000000 10.657430 2.663736 3.037066 2.747397 3.766267 2.750968 2.135246 4.097783 3.517729 4.501697 1.095680 3.453837 5.345098 2.138490 2.136162 6.567110 3.624886 6.983801 7.553379 8.238775 8.732749 3.215653 9.023784 2.478675 4.175613 3.732960 4.040907 4.911738 5.435617 0.000000 8.738619 2.588622 2.074549 2.741757 4.183436 2.173634 3.514856 2.855463 4.421584 3.862649 4.521901 1.090517 2.699913 5.336120 5.706457 4.191293 3.221144 5.052309 5.050120 6.411096 6.411283 3.889003 6.979832 3.536603 3.641598 5.104120 5.178273 3.719416 4.762073 4.225358 0.000000 8.841704 3.357976 2.061989 3.317143 3.922138 2.187905 2.822060 2.762666 3.497683 3.006292 4.143034 1.091036 3.048676 5.242048 4.977436 4.425119 2.649551 5.541018 4.929493 6.800482 6.309408 4.147539 7.113807 2.441858 3.790814 4.441519 3.960413 2.486997 3.990205 4.135862 1.776492 0.000000 6.525599 3.768247 4.174679 5.067098 6.282923 2.957449 4.126385 2.173558 4.135888 2.833033 5.515394 2.743725 1.095042 6.054865 6.644802 2.137704 5.089068 3.394899 2.638564 4.557926 4.023035 6.202243 4.792514 4.326085 3.053404 4.748601 4.855769 2.615156 3.266655 5.685021 2.471278 2.529274 0.000000 6.526052 2.859682 4.293389 4.731207 6.478678 2.773173 4.261626 2.151793 4.523372 3.513874 5.314724 2.986023 1.094644 5.527154 6.697752 2.141466 5.503908 2.716157 3.336449 4.072712 4.515679 6.022300 4.793734 4.772960 2.499343 4.837902 5.485009 3.784059 3.941548 5.334616 2.422924 3.397011 1.763922 0.000000 9.533506 0.970686 2.533285 2.044902 4.157666 1.964075 2.867630 3.232357 4.140657 4.355855 2.926419 2.459982 3.936127 3.352614 4.345605 5.244260 3.772406 5.574029 6.424404 6.928516 7.637206 3.255632 7.840248 3.378062 3.331380 4.395359 5.028433 4.762780 5.258753 2.344450 2.632141 3.512199 4.366677 3.520856 0.000000 10.640511 3.782859 5.361777 4.965928 6.135711 4.218920 3.518540 5.015808 4.164208 5.344999 2.168468 5.437323 6.390433 1.094032 2.794991 7.238509 6.034174 7.251610 8.291046 8.289516 9.221825 5.473264 9.208120 4.279161 4.557721 3.699982 4.692720 6.115226 5.946091 2.420513 6.091413 6.107430 7.040371 6.399187 3.825649 0.000000 9.003041 2.437670 4.750051 4.531769 6.118823 2.977539 2.797710 3.490105 3.306557 4.099851 2.184404 4.402166 4.774305 1.090009 3.481833 5.543622 5.712848 5.499297 6.666665 6.570585 7.584417 5.421412 7.528791 3.816410 2.884235 2.815084 4.163897 4.980499 4.649048 2.534006 4.900124 5.107100 5.541797 4.761384 2.858929 1.768675 0.000000 9.393077 3.887947 5.570659 5.587440 6.674111 3.867645 2.946969 4.202098 2.918407 4.160303 2.187851 5.271791 5.683647 1.094118 2.742344 6.306206 6.243818 6.368380 7.184910 7.275550 8.007383 6.256931 8.035855 3.834223 3.699391 2.180800 3.393237 5.030832 4.561543 3.060422 6.006930 5.705180 6.346186 5.963884 4.295740 1.759267 1.775316 0.000000 10.814648 4.947681 5.147510 5.460065 5.612532 4.355401 2.805224 5.027640 2.941434 4.457207 2.183629 5.230702 6.528675 2.816037 1.094938 7.394934 5.245805 7.894584 8.003160 8.886002 8.984706 5.694012 9.378840 2.922024 5.080625 2.989499 2.630384 4.848146 5.077956 3.060082 6.245278 5.337446 6.800739 6.986583 5.081329 3.225091 3.794146 2.591120 0.000000 11.966976 4.969960 5.104179 4.992466 5.144060 4.791660 3.487286 5.823501 4.218438 5.657981 2.179840 5.565681 7.275626 2.735976 1.093786 8.305469 5.185520 8.700008 9.112677 9.795575 10.168526 4.991894 10.468788 3.607079 5.799573 4.212664 4.195175 6.072822 6.407290 2.490144 6.499653 5.935940 7.597704 7.492208 4.811149 2.560880 3.765103 3.003042 1.765083 0.000000 11.630916 4.757504 4.032740 4.314388 3.993824 4.154844 2.770540 5.243128 3.609239 4.896671 2.189231 4.554263 6.593416 3.486040 1.094342 7.733333 3.828914 8.395293 8.384139 9.547606 9.539205 4.245150 10.058981 2.368143 5.549397 4.056446 3.403547 5.012573 5.770181 2.476501 5.592368 4.687836 6.675773 6.920878 4.590172 3.771472 4.339508 3.780913 1.771098 1.767941 0.000000 11.340812 4.900890 2.136272 3.234196 2.148301 3.986725 3.865407 5.058083 4.881083 5.029520 4.610533 2.884275 5.578468 6.080978 4.824296 6.968568 1.079257 8.051564 7.409616 9.324212 8.772546 3.152406 9.630725 2.914084 5.957788 5.870120 4.932534 4.441559 6.060564 4.334126 3.608152 2.548841 5.047008 5.795019 4.589615 6.671421 6.306237 6.642452 5.389693 5.614143 4.043068 0.000000 4.871982 4.099969 6.470121 6.716031 8.620445 4.337149 5.460611 3.231431 5.225211 4.319063 6.243334 5.205243 2.720597 5.822742 7.639633 2.151779 7.712162 1.085274 3.385219 2.142013 3.869251 8.028259 3.380806 6.296964 2.669172 5.016074 6.229367 5.023606 4.180406 6.507369 4.870799 5.607029 3.736056 2.557199 4.971059 6.648274 4.884356 5.968957 7.710137 8.318131 8.172963 8.026432 0.000000 4.870823 5.806811 6.389599 7.383311 8.395511 4.903176 5.661981 3.617639 5.005014 3.475981 7.118866 4.974116 2.744562 7.479374 8.060315 2.151157 7.121461 3.386336 1.085089 3.868478 2.141833 8.468651 3.379069 5.881436 4.206518 5.465188 5.475356 3.209168 3.147360 7.561773 4.870506 4.475582 2.413472 3.642856 6.556043 8.549733 7.018505 7.444679 7.909350 9.075412 8.154834 6.836344 4.287297 0.000000 2.863947 6.506328 8.816048 9.159600 10.981054 6.591565 7.498692 5.251561 6.870774 5.872535 8.310155 7.473198 4.682275 7.723253 9.576819 3.416149 9.994626 2.157671 3.865971 1.082571 3.398983 10.462896 2.149201 8.335259 4.678093 6.508245 7.720401 6.548950 5.295792 8.740901 7.170980 7.683521 5.510448 4.789262 7.410274 8.545984 6.853913 7.599247 9.438081 10.262417 10.178197 10.182668 2.476492 4.951001 0.000000 2.863617 7.696528 8.756439 9.659008 10.804530 6.976395 7.645570 5.497051 6.703623 5.282321 8.985583 7.313476 4.696091 9.037211 9.914457 3.415960 9.545336 3.866549 2.159524 3.399491 1.082572 10.803859 2.147934 8.024823 5.696493 6.859246 7.124484 5.285588 4.523768 9.551045 7.170462 6.900523 4.714748 5.447021 8.554331 10.095409 8.507005 8.804959 9.600179 10.884123 10.162378 9.272512 4.951788 2.475611 4.288362 0.000000 13.120517 4.701909 3.138452 2.103763 2.151312 4.995737 5.120170 6.525537 6.664034 7.206664 4.700984 4.480716 7.165721 5.703939 5.177980 8.640030 3.137632 9.209857 9.621450 10.591718 10.956620 1.079077 11.381882 4.835570 6.909986 7.174884 7.098015 7.205603 8.272922 3.663706 4.782955 5.198811 7.149160 6.799356 3.776895 5.661745 5.820281 6.702453 6.238796 5.256878 4.793913 4.165662 8.683904 9.451072 11.142133 11.749302 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496039 0.0972885 0.0910232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.25D-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= 665 665 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37549020907 -1400.37549020893 0.000000000142 -1400.37549021 2 1.395144017437e+03 -7.431949680115e+03 2.559760987071e+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. 14581 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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 77.87% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 2.66D+02 6.95D+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= 6.00D+01 1.45D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 4.80D-01 5.83D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 2.67D-03 2.66D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 6.95D-06 1.90D-04. 121 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 1.14D-08 9.40D-06. 33 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.32D-11 2.22D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.44D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 862 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.799 -11.534 193.037 -3.576 -11.299 210.142 415.888 -25.493 284.391 -6.321 -28.690 366.756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT141324.600S Mon Aug 30 17:45:06 2021 2.18105564e-01 -2.75736737e-01 7.33761162e-01 3.25799237e+02 -1.15340970e+01 1.93037173e+02 -3.57566900e+00 -1.12985618e+01 2.10142055e+02 0.0020 0.0023 0.0026 2.5955 3.4850 5.9916 16.0157 24.6025 32.7037 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 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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_RRR/gas/CONF39/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_RRR CONF39 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 2076.7266957337 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 -0.0575103349 0.000000 8.604611 0.000000 10.410640 2.978041 0.000000 11.046759 2.859138 1.359258 0.000000 12.562469 4.840709 2.195961 2.258521 0.000000 8.284290 1.423872 2.492544 3.022457 4.497912 0.000000 9.013910 2.546446 2.967649 3.536201 4.410474 1.583882 0.000000 6.761642 2.387249 3.854652 4.503431 5.931007 1.548718 2.477678 0.000000 8.061220 3.543946 4.316311 5.030566 5.811403 2.493343 1.547688 2.387662 0.000000 6.855667 3.612703 4.424907 5.308376 6.257076 2.436484 2.436469 1.530859 1.533339 0.000000 10.080105 2.885240 3.570322 3.614503 4.487522 2.650931 1.545042 3.708446 2.625396 3.826635 0.000000 8.966949 2.411118 1.459683 2.449486 3.622885 1.546669 2.563301 2.558744 3.569407 3.263402 3.649961 0.000000 6.068437 3.178055 4.382769 5.063749 6.564859 2.621297 3.877196 1.536684 3.830939 2.604965 5.128729 2.944311 0.000000 9.697493 3.100208 4.796585 4.638079 5.869700 3.317304 2.589190 3.986781 3.114633 4.256969 1.536453 4.648296 5.411982 0.000000 11.144696 4.394127 4.404260 4.546622 4.717614 3.960967 2.528448 4.935071 3.230579 4.654474 1.536567 4.715827 6.387349 2.523812 0.000000 4.557650 4.389274 5.880540 6.544410 8.053705 3.935839 4.986697 2.526810 4.537058 3.175092 6.203613 4.436282 1.511464 6.236927 7.421341 0.000000 11.409220 4.243454 1.348494 2.205761 1.322931 3.595037 3.609211 4.889509 4.880445 5.131083 4.118365 2.547173 5.461933 5.541026 4.507829 6.927738 0.000000 4.021960 4.674967 6.722915 7.167576 8.904147 4.592692 5.640886 3.245310 5.186923 4.053232 6.622152 5.348140 2.525531 6.333509 7.925860 1.399324 7.880107 0.000000 4.022690 5.594690 6.677791 7.524053 8.781207 4.899347 5.749541 3.464343 5.062945 3.569686 7.098029 5.221671 2.537993 7.240927 8.154541 1.397123 7.560727 2.399151 0.000000 2.730016 6.013595 8.084551 8.553375 10.261716 5.910206 6.830607 4.490033 6.171974 5.034174 7.792728 6.691405 3.814101 7.384075 9.029975 2.433594 9.210638 1.391924 2.783426 0.000000 2.729036 6.761438 8.048622 8.858816 10.156153 6.155391 6.922961 4.653838 6.068462 4.651442 8.206056 6.591718 3.824208 8.183835 9.234555 2.433832 8.938298 2.783996 1.393966 2.421170 0.000000 12.300355 4.096445 2.098849 1.325306 1.357540 4.154111 4.305479 5.669140 5.827198 6.280770 4.153923 3.498093 6.295534 5.315288 4.696646 7.787411 2.095225 8.461470 8.696561 9.843068 10.049612 0.000000 1.761209 6.924498 8.656596 9.300550 10.815214 6.570315 7.384748 5.058986 6.549619 5.273081 8.502236 7.212079 4.307316 8.234433 9.620904 2.796441 9.668898 2.399549 2.399363 1.391931 1.390143 10.551853 0.000000 9.667515 3.273353 2.563562 3.394031 3.715368 2.166127 1.095853 3.144486 2.135099 2.879534 2.121623 2.456757 4.348681 3.479010 2.583150 5.549552 2.831513 6.386325 6.159141 7.586728 7.396365 3.926508 8.019808 0.000000 6.493298 2.372180 4.572566 4.972697 6.593293 2.101389 2.848191 1.096623 2.636287 2.133947 3.722282 3.414047 2.137791 3.559566 5.032773 2.684245 5.677188 2.905643 3.788064 4.088431 4.763258 6.166260 4.871186 3.757697 0.000000 7.844174 3.715457 5.090155 5.600834 6.583959 3.018808 2.188072 2.746971 1.092960 2.150364 2.745293 4.349098 4.218338 2.658006 3.398240 4.703466 5.759931 5.070096 5.322821 5.945968 6.165874 6.439835 6.432246 3.020063 2.536803 0.000000 8.646731 4.534180 4.818370 5.632240 6.022810 3.409636 2.206019 3.372627 1.091951 2.207254 3.097493 4.236006 4.714729 3.741591 3.176842 5.360203 5.107322 6.095092 5.674630 6.989687 6.623985 6.246913 7.214337 2.351250 3.700606 1.758732 0.000000 7.253790 4.154017 4.232604 5.326825 5.973528 2.805899 2.822794 2.173201 2.181862 1.098392 4.339208 3.096291 2.829136 5.055971 5.007146 3.513718 4.744036 4.643818 3.632589 5.614550 4.805375 6.202089 5.668045 2.851591 3.053974 3.058691 2.485085 0.000000 6.001908 4.429299 5.500555 6.359905 7.346915 3.411945 3.414187 2.193739 2.208993 1.091526 4.673833 4.282419 2.947837 4.855700 5.438462 2.965197 6.210611 3.726989 3.106457 4.455169 3.946848 7.360810 4.535603 3.910703 2.462939 2.442175 2.696585 1.761976 0.000000 10.657430 2.663736 3.037066 2.747397 3.766267 2.750968 2.135246 4.097783 3.517729 4.501697 1.095680 3.453837 5.345098 2.138490 2.136162 6.567110 3.624886 6.983801 7.553379 8.238775 8.732749 3.215653 9.023784 2.478675 4.175613 3.732960 4.040907 4.911738 5.435617 0.000000 8.738619 2.588622 2.074549 2.741757 4.183436 2.173634 3.514856 2.855463 4.421584 3.862649 4.521901 1.090517 2.699913 5.336120 5.706457 4.191293 3.221144 5.052309 5.050120 6.411096 6.411283 3.889003 6.979832 3.536603 3.641598 5.104120 5.178273 3.719416 4.762073 4.225358 0.000000 8.841704 3.357976 2.061989 3.317143 3.922138 2.187905 2.822060 2.762666 3.497683 3.006292 4.143034 1.091036 3.048676 5.242048 4.977436 4.425119 2.649551 5.541018 4.929493 6.800482 6.309408 4.147539 7.113807 2.441858 3.790814 4.441519 3.960413 2.486997 3.990205 4.135862 1.776492 0.000000 6.525599 3.768247 4.174679 5.067098 6.282923 2.957449 4.126385 2.173558 4.135888 2.833033 5.515394 2.743725 1.095042 6.054865 6.644802 2.137704 5.089068 3.394899 2.638564 4.557926 4.023035 6.202243 4.792514 4.326085 3.053404 4.748601 4.855769 2.615156 3.266655 5.685021 2.471278 2.529274 0.000000 6.526052 2.859682 4.293389 4.731207 6.478678 2.773173 4.261626 2.151793 4.523372 3.513874 5.314724 2.986023 1.094644 5.527154 6.697752 2.141466 5.503908 2.716157 3.336449 4.072712 4.515679 6.022300 4.793734 4.772960 2.499343 4.837902 5.485009 3.784059 3.941548 5.334616 2.422924 3.397011 1.763922 0.000000 9.533506 0.970686 2.533285 2.044902 4.157666 1.964075 2.867630 3.232357 4.140657 4.355855 2.926419 2.459982 3.936127 3.352614 4.345605 5.244260 3.772406 5.574029 6.424404 6.928516 7.637206 3.255632 7.840248 3.378062 3.331380 4.395359 5.028433 4.762780 5.258753 2.344450 2.632141 3.512199 4.366677 3.520856 0.000000 10.640511 3.782859 5.361777 4.965928 6.135711 4.218920 3.518540 5.015808 4.164208 5.344999 2.168468 5.437323 6.390433 1.094032 2.794991 7.238509 6.034174 7.251610 8.291046 8.289516 9.221825 5.473264 9.208120 4.279161 4.557721 3.699982 4.692720 6.115226 5.946091 2.420513 6.091413 6.107430 7.040371 6.399187 3.825649 0.000000 9.003041 2.437670 4.750051 4.531769 6.118823 2.977539 2.797710 3.490105 3.306557 4.099851 2.184404 4.402166 4.774305 1.090009 3.481833 5.543622 5.712848 5.499297 6.666665 6.570585 7.584417 5.421412 7.528791 3.816410 2.884235 2.815084 4.163897 4.980499 4.649048 2.534006 4.900124 5.107100 5.541797 4.761384 2.858929 1.768675 0.000000 9.393077 3.887947 5.570659 5.587440 6.674111 3.867645 2.946969 4.202098 2.918407 4.160303 2.187851 5.271791 5.683647 1.094118 2.742344 6.306206 6.243818 6.368380 7.184910 7.275550 8.007383 6.256931 8.035855 3.834223 3.699391 2.180800 3.393237 5.030832 4.561543 3.060422 6.006930 5.705180 6.346186 5.963884 4.295740 1.759267 1.775316 0.000000 10.814648 4.947681 5.147510 5.460065 5.612532 4.355401 2.805224 5.027640 2.941434 4.457207 2.183629 5.230702 6.528675 2.816037 1.094938 7.394934 5.245805 7.894584 8.003160 8.886002 8.984706 5.694012 9.378840 2.922024 5.080625 2.989499 2.630384 4.848146 5.077956 3.060082 6.245278 5.337446 6.800739 6.986583 5.081329 3.225091 3.794146 2.591120 0.000000 11.966976 4.969960 5.104179 4.992466 5.144060 4.791660 3.487286 5.823501 4.218438 5.657981 2.179840 5.565681 7.275626 2.735976 1.093786 8.305469 5.185520 8.700008 9.112677 9.795575 10.168526 4.991894 10.468788 3.607079 5.799573 4.212664 4.195175 6.072822 6.407290 2.490144 6.499653 5.935940 7.597704 7.492208 4.811149 2.560880 3.765103 3.003042 1.765083 0.000000 11.630916 4.757504 4.032740 4.314388 3.993824 4.154844 2.770540 5.243128 3.609239 4.896671 2.189231 4.554263 6.593416 3.486040 1.094342 7.733333 3.828914 8.395293 8.384139 9.547606 9.539205 4.245150 10.058981 2.368143 5.549397 4.056446 3.403547 5.012573 5.770181 2.476501 5.592368 4.687836 6.675773 6.920878 4.590172 3.771472 4.339508 3.780913 1.771098 1.767941 0.000000 11.340812 4.900890 2.136272 3.234196 2.148301 3.986725 3.865407 5.058083 4.881083 5.029520 4.610533 2.884275 5.578468 6.080978 4.824296 6.968568 1.079257 8.051564 7.409616 9.324212 8.772546 3.152406 9.630725 2.914084 5.957788 5.870120 4.932534 4.441559 6.060564 4.334126 3.608152 2.548841 5.047008 5.795019 4.589615 6.671421 6.306237 6.642452 5.389693 5.614143 4.043068 0.000000 4.871982 4.099969 6.470121 6.716031 8.620445 4.337149 5.460611 3.231431 5.225211 4.319063 6.243334 5.205243 2.720597 5.822742 7.639633 2.151779 7.712162 1.085274 3.385219 2.142013 3.869251 8.028259 3.380806 6.296964 2.669172 5.016074 6.229367 5.023606 4.180406 6.507369 4.870799 5.607029 3.736056 2.557199 4.971059 6.648274 4.884356 5.968957 7.710137 8.318131 8.172963 8.026432 0.000000 4.870823 5.806811 6.389599 7.383311 8.395511 4.903176 5.661981 3.617639 5.005014 3.475981 7.118866 4.974116 2.744562 7.479374 8.060315 2.151157 7.121461 3.386336 1.085089 3.868478 2.141833 8.468651 3.379069 5.881436 4.206518 5.465188 5.475356 3.209168 3.147360 7.561773 4.870506 4.475582 2.413472 3.642856 6.556043 8.549733 7.018505 7.444679 7.909350 9.075412 8.154834 6.836344 4.287297 0.000000 2.863947 6.506328 8.816048 9.159600 10.981054 6.591565 7.498692 5.251561 6.870774 5.872535 8.310155 7.473198 4.682275 7.723253 9.576819 3.416149 9.994626 2.157671 3.865971 1.082571 3.398983 10.462896 2.149201 8.335259 4.678093 6.508245 7.720401 6.548950 5.295792 8.740901 7.170980 7.683521 5.510448 4.789262 7.410274 8.545984 6.853913 7.599247 9.438081 10.262417 10.178197 10.182668 2.476492 4.951001 0.000000 2.863617 7.696528 8.756439 9.659008 10.804530 6.976395 7.645570 5.497051 6.703623 5.282321 8.985583 7.313476 4.696091 9.037211 9.914457 3.415960 9.545336 3.866549 2.159524 3.399491 1.082572 10.803859 2.147934 8.024823 5.696493 6.859246 7.124484 5.285588 4.523768 9.551045 7.170462 6.900523 4.714748 5.447021 8.554331 10.095409 8.507005 8.804959 9.600179 10.884123 10.162378 9.272512 4.951788 2.475611 4.288362 0.000000 13.120517 4.701909 3.138452 2.103763 2.151312 4.995737 5.120170 6.525537 6.664034 7.206664 4.700984 4.480716 7.165721 5.703939 5.177980 8.640030 3.137632 9.209857 9.621450 10.591718 10.956620 1.079077 11.381882 4.835570 6.909986 7.174884 7.098015 7.205603 8.272922 3.663706 4.782955 5.198811 7.149160 6.799356 3.776895 5.661745 5.820281 6.702453 6.238796 5.256878 4.793913 4.165662 8.683904 9.451072 11.142133 11.749302 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496039 0.0972885 0.0910232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.25D-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= 665 665 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37549020899 -1400.37549021 1 1.395144017294e+03 -7.431949680202e+03 2.559760987300e+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. PT1299.800S Mon Aug 30 17:46:14 2021 GINC-BELVIS9 PAULAPLA 30-Aug-2021 0 Wavefunction ipconazole_RRR CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3754902 RMSD=2.629e-09 Dipole=-0.2586942,0.2961219,0.7123165 Quadrupole=-16.576993,6.4880989,10.0888941,1.8734449,0.4532248,3.0972921 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9481375417 -0.0419230225 0.3152195072 0 -1.4162016419 -0.1465332053 -1.7012658779 0 -3.3509080514 1.4276103262 -0.0740863341 0 -3.9127185838 1.1842534045 -1.2876471064 0 -5.5187502171 1.504068531 0.2677615097 0 -1.31390917 0.0073869697 -0.2894381996 0 -1.9958917963 -1.1318131369 0.5741612713 0 0.1913642197 -0.0863182457 0.0625548338 0 -0.8511832393 -1.7680502855 1.3988937692 0 0.2210654135 -0.6746442975 1.4755373271 0 -2.9035070692 -2.1122662114 -0.2017899696 0 -1.9018731567 1.3848596518 0.0966357849 0 1.0242852603 1.1854154462 -0.1617954844 0 -2.1448953067 -3.0996787249 -1.1019085171 0 -3.8223654933 -2.8692931557 0.7696258789 0 2.5074429821 0.917978121 -0.0467107188 0 -4.3288997599 1.6094890445 0.8363465889 0 3.1977448381 0.3017181461 -1.0963846663 0 3.2172588106 1.2320452345 1.1149583482 0 4.5539411484 0.0049770234 -0.9957395738 0 4.5755496889 0.9430997786 1.2361932417 0 -5.2111057639 1.2414264651 -1.028112713 0 5.2320190032 0.3287480695 0.175949075 0 -2.6521791834 -0.6263227647 1.2915588117 0 0.5741780372 -0.8532906581 -0.6213954342 0 -0.4340381202 -2.6337535563 0.8782125099 0 -1.18961182 -2.1123238822 2.3783315117 0 -0.0512244317 0.090632201 2.2149118874 0 1.2082791689 -1.0505816893 1.7503259361 0 -3.5443720645 -1.502687049 -0.8484893469 0 -1.4654518378 2.1621797439 -0.5314866175 0 -1.6971683053 1.6161240572 1.143044613 0 0.7409413814 1.9563357443 0.5624391397 0 0.8004085131 1.5770008073 -1.1591852734 0 -2.3028793173 0.1315505663 -1.981806648 0 -2.8514104228 -3.646413406 -1.7334336492 0 -1.4377974242 -2.5835926483 -1.7513597048 0 -1.6015801995 -3.843172794 -0.5110459175 0 -3.2397278944 -3.4834642468 1.4640446515 0 -4.4966528173 -3.5372528881 0.2259962193 0 -4.4363937563 -2.1819711662 1.3596613068 0 -4.1299076619 1.816161118 1.8767714392 0 2.667439628 0.0503080408 -2.0092866758 0 2.7053099311 1.7112366457 1.9430291054 0 5.0811874379 -0.4681757273 -1.8143340188 0 5.1178296146 1.1918302021 2.1395354051 0 -5.9513257615 1.0908454484 -1.798700896 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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_RRR/gas/CONF39/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_RRR CONF39 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 2076.7266957337 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 -0.0575103349 0.000000 8.604611 0.000000 10.410640 2.978041 0.000000 11.046759 2.859138 1.359258 0.000000 12.562469 4.840709 2.195961 2.258521 0.000000 8.284290 1.423872 2.492544 3.022457 4.497912 0.000000 9.013910 2.546446 2.967649 3.536201 4.410474 1.583882 0.000000 6.761642 2.387249 3.854652 4.503431 5.931007 1.548718 2.477678 0.000000 8.061220 3.543946 4.316311 5.030566 5.811403 2.493343 1.547688 2.387662 0.000000 6.855667 3.612703 4.424907 5.308376 6.257076 2.436484 2.436469 1.530859 1.533339 0.000000 10.080105 2.885240 3.570322 3.614503 4.487522 2.650931 1.545042 3.708446 2.625396 3.826635 0.000000 8.966949 2.411118 1.459683 2.449486 3.622885 1.546669 2.563301 2.558744 3.569407 3.263402 3.649961 0.000000 6.068437 3.178055 4.382769 5.063749 6.564859 2.621297 3.877196 1.536684 3.830939 2.604965 5.128729 2.944311 0.000000 9.697493 3.100208 4.796585 4.638079 5.869700 3.317304 2.589190 3.986781 3.114633 4.256969 1.536453 4.648296 5.411982 0.000000 11.144696 4.394127 4.404260 4.546622 4.717614 3.960967 2.528448 4.935071 3.230579 4.654474 1.536567 4.715827 6.387349 2.523812 0.000000 4.557650 4.389274 5.880540 6.544410 8.053705 3.935839 4.986697 2.526810 4.537058 3.175092 6.203613 4.436282 1.511464 6.236927 7.421341 0.000000 11.409220 4.243454 1.348494 2.205761 1.322931 3.595037 3.609211 4.889509 4.880445 5.131083 4.118365 2.547173 5.461933 5.541026 4.507829 6.927738 0.000000 4.021960 4.674967 6.722915 7.167576 8.904147 4.592692 5.640886 3.245310 5.186923 4.053232 6.622152 5.348140 2.525531 6.333509 7.925860 1.399324 7.880107 0.000000 4.022690 5.594690 6.677791 7.524053 8.781207 4.899347 5.749541 3.464343 5.062945 3.569686 7.098029 5.221671 2.537993 7.240927 8.154541 1.397123 7.560727 2.399151 0.000000 2.730016 6.013595 8.084551 8.553375 10.261716 5.910206 6.830607 4.490033 6.171974 5.034174 7.792728 6.691405 3.814101 7.384075 9.029975 2.433594 9.210638 1.391924 2.783426 0.000000 2.729036 6.761438 8.048622 8.858816 10.156153 6.155391 6.922961 4.653838 6.068462 4.651442 8.206056 6.591718 3.824208 8.183835 9.234555 2.433832 8.938298 2.783996 1.393966 2.421170 0.000000 12.300355 4.096445 2.098849 1.325306 1.357540 4.154111 4.305479 5.669140 5.827198 6.280770 4.153923 3.498093 6.295534 5.315288 4.696646 7.787411 2.095225 8.461470 8.696561 9.843068 10.049612 0.000000 1.761209 6.924498 8.656596 9.300550 10.815214 6.570315 7.384748 5.058986 6.549619 5.273081 8.502236 7.212079 4.307316 8.234433 9.620904 2.796441 9.668898 2.399549 2.399363 1.391931 1.390143 10.551853 0.000000 9.667515 3.273353 2.563562 3.394031 3.715368 2.166127 1.095853 3.144486 2.135099 2.879534 2.121623 2.456757 4.348681 3.479010 2.583150 5.549552 2.831513 6.386325 6.159141 7.586728 7.396365 3.926508 8.019808 0.000000 6.493298 2.372180 4.572566 4.972697 6.593293 2.101389 2.848191 1.096623 2.636287 2.133947 3.722282 3.414047 2.137791 3.559566 5.032773 2.684245 5.677188 2.905643 3.788064 4.088431 4.763258 6.166260 4.871186 3.757697 0.000000 7.844174 3.715457 5.090155 5.600834 6.583959 3.018808 2.188072 2.746971 1.092960 2.150364 2.745293 4.349098 4.218338 2.658006 3.398240 4.703466 5.759931 5.070096 5.322821 5.945968 6.165874 6.439835 6.432246 3.020063 2.536803 0.000000 8.646731 4.534180 4.818370 5.632240 6.022810 3.409636 2.206019 3.372627 1.091951 2.207254 3.097493 4.236006 4.714729 3.741591 3.176842 5.360203 5.107322 6.095092 5.674630 6.989687 6.623985 6.246913 7.214337 2.351250 3.700606 1.758732 0.000000 7.253790 4.154017 4.232604 5.326825 5.973528 2.805899 2.822794 2.173201 2.181862 1.098392 4.339208 3.096291 2.829136 5.055971 5.007146 3.513718 4.744036 4.643818 3.632589 5.614550 4.805375 6.202089 5.668045 2.851591 3.053974 3.058691 2.485085 0.000000 6.001908 4.429299 5.500555 6.359905 7.346915 3.411945 3.414187 2.193739 2.208993 1.091526 4.673833 4.282419 2.947837 4.855700 5.438462 2.965197 6.210611 3.726989 3.106457 4.455169 3.946848 7.360810 4.535603 3.910703 2.462939 2.442175 2.696585 1.761976 0.000000 10.657430 2.663736 3.037066 2.747397 3.766267 2.750968 2.135246 4.097783 3.517729 4.501697 1.095680 3.453837 5.345098 2.138490 2.136162 6.567110 3.624886 6.983801 7.553379 8.238775 8.732749 3.215653 9.023784 2.478675 4.175613 3.732960 4.040907 4.911738 5.435617 0.000000 8.738619 2.588622 2.074549 2.741757 4.183436 2.173634 3.514856 2.855463 4.421584 3.862649 4.521901 1.090517 2.699913 5.336120 5.706457 4.191293 3.221144 5.052309 5.050120 6.411096 6.411283 3.889003 6.979832 3.536603 3.641598 5.104120 5.178273 3.719416 4.762073 4.225358 0.000000 8.841704 3.357976 2.061989 3.317143 3.922138 2.187905 2.822060 2.762666 3.497683 3.006292 4.143034 1.091036 3.048676 5.242048 4.977436 4.425119 2.649551 5.541018 4.929493 6.800482 6.309408 4.147539 7.113807 2.441858 3.790814 4.441519 3.960413 2.486997 3.990205 4.135862 1.776492 0.000000 6.525599 3.768247 4.174679 5.067098 6.282923 2.957449 4.126385 2.173558 4.135888 2.833033 5.515394 2.743725 1.095042 6.054865 6.644802 2.137704 5.089068 3.394899 2.638564 4.557926 4.023035 6.202243 4.792514 4.326085 3.053404 4.748601 4.855769 2.615156 3.266655 5.685021 2.471278 2.529274 0.000000 6.526052 2.859682 4.293389 4.731207 6.478678 2.773173 4.261626 2.151793 4.523372 3.513874 5.314724 2.986023 1.094644 5.527154 6.697752 2.141466 5.503908 2.716157 3.336449 4.072712 4.515679 6.022300 4.793734 4.772960 2.499343 4.837902 5.485009 3.784059 3.941548 5.334616 2.422924 3.397011 1.763922 0.000000 9.533506 0.970686 2.533285 2.044902 4.157666 1.964075 2.867630 3.232357 4.140657 4.355855 2.926419 2.459982 3.936127 3.352614 4.345605 5.244260 3.772406 5.574029 6.424404 6.928516 7.637206 3.255632 7.840248 3.378062 3.331380 4.395359 5.028433 4.762780 5.258753 2.344450 2.632141 3.512199 4.366677 3.520856 0.000000 10.640511 3.782859 5.361777 4.965928 6.135711 4.218920 3.518540 5.015808 4.164208 5.344999 2.168468 5.437323 6.390433 1.094032 2.794991 7.238509 6.034174 7.251610 8.291046 8.289516 9.221825 5.473264 9.208120 4.279161 4.557721 3.699982 4.692720 6.115226 5.946091 2.420513 6.091413 6.107430 7.040371 6.399187 3.825649 0.000000 9.003041 2.437670 4.750051 4.531769 6.118823 2.977539 2.797710 3.490105 3.306557 4.099851 2.184404 4.402166 4.774305 1.090009 3.481833 5.543622 5.712848 5.499297 6.666665 6.570585 7.584417 5.421412 7.528791 3.816410 2.884235 2.815084 4.163897 4.980499 4.649048 2.534006 4.900124 5.107100 5.541797 4.761384 2.858929 1.768675 0.000000 9.393077 3.887947 5.570659 5.587440 6.674111 3.867645 2.946969 4.202098 2.918407 4.160303 2.187851 5.271791 5.683647 1.094118 2.742344 6.306206 6.243818 6.368380 7.184910 7.275550 8.007383 6.256931 8.035855 3.834223 3.699391 2.180800 3.393237 5.030832 4.561543 3.060422 6.006930 5.705180 6.346186 5.963884 4.295740 1.759267 1.775316 0.000000 10.814648 4.947681 5.147510 5.460065 5.612532 4.355401 2.805224 5.027640 2.941434 4.457207 2.183629 5.230702 6.528675 2.816037 1.094938 7.394934 5.245805 7.894584 8.003160 8.886002 8.984706 5.694012 9.378840 2.922024 5.080625 2.989499 2.630384 4.848146 5.077956 3.060082 6.245278 5.337446 6.800739 6.986583 5.081329 3.225091 3.794146 2.591120 0.000000 11.966976 4.969960 5.104179 4.992466 5.144060 4.791660 3.487286 5.823501 4.218438 5.657981 2.179840 5.565681 7.275626 2.735976 1.093786 8.305469 5.185520 8.700008 9.112677 9.795575 10.168526 4.991894 10.468788 3.607079 5.799573 4.212664 4.195175 6.072822 6.407290 2.490144 6.499653 5.935940 7.597704 7.492208 4.811149 2.560880 3.765103 3.003042 1.765083 0.000000 11.630916 4.757504 4.032740 4.314388 3.993824 4.154844 2.770540 5.243128 3.609239 4.896671 2.189231 4.554263 6.593416 3.486040 1.094342 7.733333 3.828914 8.395293 8.384139 9.547606 9.539205 4.245150 10.058981 2.368143 5.549397 4.056446 3.403547 5.012573 5.770181 2.476501 5.592368 4.687836 6.675773 6.920878 4.590172 3.771472 4.339508 3.780913 1.771098 1.767941 0.000000 11.340812 4.900890 2.136272 3.234196 2.148301 3.986725 3.865407 5.058083 4.881083 5.029520 4.610533 2.884275 5.578468 6.080978 4.824296 6.968568 1.079257 8.051564 7.409616 9.324212 8.772546 3.152406 9.630725 2.914084 5.957788 5.870120 4.932534 4.441559 6.060564 4.334126 3.608152 2.548841 5.047008 5.795019 4.589615 6.671421 6.306237 6.642452 5.389693 5.614143 4.043068 0.000000 4.871982 4.099969 6.470121 6.716031 8.620445 4.337149 5.460611 3.231431 5.225211 4.319063 6.243334 5.205243 2.720597 5.822742 7.639633 2.151779 7.712162 1.085274 3.385219 2.142013 3.869251 8.028259 3.380806 6.296964 2.669172 5.016074 6.229367 5.023606 4.180406 6.507369 4.870799 5.607029 3.736056 2.557199 4.971059 6.648274 4.884356 5.968957 7.710137 8.318131 8.172963 8.026432 0.000000 4.870823 5.806811 6.389599 7.383311 8.395511 4.903176 5.661981 3.617639 5.005014 3.475981 7.118866 4.974116 2.744562 7.479374 8.060315 2.151157 7.121461 3.386336 1.085089 3.868478 2.141833 8.468651 3.379069 5.881436 4.206518 5.465188 5.475356 3.209168 3.147360 7.561773 4.870506 4.475582 2.413472 3.642856 6.556043 8.549733 7.018505 7.444679 7.909350 9.075412 8.154834 6.836344 4.287297 0.000000 2.863947 6.506328 8.816048 9.159600 10.981054 6.591565 7.498692 5.251561 6.870774 5.872535 8.310155 7.473198 4.682275 7.723253 9.576819 3.416149 9.994626 2.157671 3.865971 1.082571 3.398983 10.462896 2.149201 8.335259 4.678093 6.508245 7.720401 6.548950 5.295792 8.740901 7.170980 7.683521 5.510448 4.789262 7.410274 8.545984 6.853913 7.599247 9.438081 10.262417 10.178197 10.182668 2.476492 4.951001 0.000000 2.863617 7.696528 8.756439 9.659008 10.804530 6.976395 7.645570 5.497051 6.703623 5.282321 8.985583 7.313476 4.696091 9.037211 9.914457 3.415960 9.545336 3.866549 2.159524 3.399491 1.082572 10.803859 2.147934 8.024823 5.696493 6.859246 7.124484 5.285588 4.523768 9.551045 7.170462 6.900523 4.714748 5.447021 8.554331 10.095409 8.507005 8.804959 9.600179 10.884123 10.162378 9.272512 4.951788 2.475611 4.288362 0.000000 13.120517 4.701909 3.138452 2.103763 2.151312 4.995737 5.120170 6.525537 6.664034 7.206664 4.700984 4.480716 7.165721 5.703939 5.177980 8.640030 3.137632 9.209857 9.621450 10.591718 10.956620 1.079077 11.381882 4.835570 6.909986 7.174884 7.098015 7.205603 8.272922 3.663706 4.782955 5.198811 7.149160 6.799356 3.776895 5.661745 5.820281 6.702453 6.238796 5.256878 4.793913 4.165662 8.683904 9.451072 11.142133 11.749302 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496039 0.0972885 0.0910232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.25D-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= 665 665 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37549020899 -1400.37549021 1 1.395144017294e+03 -7.431949680202e+03 2.559760987300e+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 5.0451 245.75 0.0066 0.000 88 90 -0.10615 88 91 0.30468 88 92 0.11171 89 90 0.58006 89 91 0.18772 -1400.19008631 2 Singlet-A 5.5606 222.97 0.1959 0.000 88 90 -0.22160 89 90 -0.21878 89 91 0.61146 3 Singlet-A 5.6597 219.06 0.0149 0.000 87 92 0.12247 89 92 0.68481 4 Singlet-A 5.7574 215.35 0.0070 0.000 89 93 0.56580 89 94 0.33436 89 95 0.14615 89 97 -0.13757 5 Singlet-A 5.9885 207.04 0.0174 0.000 85 92 0.15264 87 90 0.23311 87 91 -0.23768 87 92 0.54534 88 92 -0.14140 89 92 -0.12445 6 Singlet-A 6.0241 205.81 0.0036 0.000 89 93 -0.38088 89 94 0.38719 89 95 0.21927 89 96 0.10769 89 97 -0.28686 89 98 0.12304 7 Singlet-A 6.0918 203.53 0.0044 0.000 84 92 0.12510 85 90 0.10771 85 91 -0.17963 85 92 0.55731 87 90 -0.30652 8 Singlet-A 6.1053 203.08 0.0026 0.000 85 92 0.24666 87 90 0.54193 87 92 -0.27231 88 90 -0.12669 88 91 -0.10719 9 Singlet-A 6.1981 200.04 0.0220 0.000 87 91 0.60458 87 92 0.25382 88 90 0.11660 88 91 -0.17429 10 Singlet-A 6.2261 199.14 0.0049 0.000 89 94 0.18063 89 95 0.35672 89 97 0.50927 89 98 -0.23006 PT49519S Mon Aug 30 18:25:37 2021 GINC-BELVIS9 PAULAPLA 30-Aug-2021 0 Electronic spectrum ipconazole_RRR CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3754902 RMSD=2.909e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9481375417 -0.0419230225 0.3152195072 0 -1.4162016419 -0.1465332053 -1.7012658779 0 -3.3509080514 1.4276103262 -0.0740863341 0 -3.9127185838 1.1842534045 -1.2876471064 0 -5.5187502171 1.504068531 0.2677615097 0 -1.31390917 0.0073869697 -0.2894381996 0 -1.9958917963 -1.1318131369 0.5741612713 0 0.1913642197 -0.0863182457 0.0625548338 0 -0.8511832393 -1.7680502855 1.3988937692 0 0.2210654135 -0.6746442975 1.4755373271 0 -2.9035070692 -2.1122662114 -0.2017899696 0 -1.9018731567 1.3848596518 0.0966357849 0 1.0242852603 1.1854154462 -0.1617954844 0 -2.1448953067 -3.0996787249 -1.1019085171 0 -3.8223654933 -2.8692931557 0.7696258789 0 2.5074429821 0.917978121 -0.0467107188 0 -4.3288997599 1.6094890445 0.8363465889 0 3.1977448381 0.3017181461 -1.0963846663 0 3.2172588106 1.2320452345 1.1149583482 0 4.5539411484 0.0049770234 -0.9957395738 0 4.5755496889 0.9430997786 1.2361932417 0 -5.2111057639 1.2414264651 -1.028112713 0 5.2320190032 0.3287480695 0.175949075 0 -2.6521791834 -0.6263227647 1.2915588117 0 0.5741780372 -0.8532906581 -0.6213954342 0 -0.4340381202 -2.6337535563 0.8782125099 0 -1.18961182 -2.1123238822 2.3783315117 0 -0.0512244317 0.090632201 2.2149118874 0 1.2082791689 -1.0505816893 1.7503259361 0 -3.5443720645 -1.502687049 -0.8484893469 0 -1.4654518378 2.1621797439 -0.5314866175 0 -1.6971683053 1.6161240572 1.143044613 0 0.7409413814 1.9563357443 0.5624391397 0 0.8004085131 1.5770008073 -1.1591852734 0 -2.3028793173 0.1315505663 -1.981806648 0 -2.8514104228 -3.646413406 -1.7334336492 0 -1.4377974242 -2.5835926483 -1.7513597048 0 -1.6015801995 -3.843172794 -0.5110459175 0 -3.2397278944 -3.4834642468 1.4640446515 0 -4.4966528173 -3.5372528881 0.2259962193 0 -4.4363937563 -2.1819711662 1.3596613068 0 -4.1299076619 1.816161118 1.8767714392 0 2.667439628 0.0503080408 -2.0092866758 0 2.7053099311 1.7112366457 1.9430291054 0 5.0811874379 -0.4681757273 -1.8143340188 0 5.1178296146 1.1918302021 2.1395354051 0 -5.9513257615 1.0908454484 -1.798700896 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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_RRR/gas/CONF39/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_RRR CONF39 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 2076.7266957337 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 -0.0575103349 0.000000 8.604611 0.000000 10.410640 2.978041 0.000000 11.046759 2.859138 1.359258 0.000000 12.562469 4.840709 2.195961 2.258521 0.000000 8.284290 1.423872 2.492544 3.022457 4.497912 0.000000 9.013910 2.546446 2.967649 3.536201 4.410474 1.583882 0.000000 6.761642 2.387249 3.854652 4.503431 5.931007 1.548718 2.477678 0.000000 8.061220 3.543946 4.316311 5.030566 5.811403 2.493343 1.547688 2.387662 0.000000 6.855667 3.612703 4.424907 5.308376 6.257076 2.436484 2.436469 1.530859 1.533339 0.000000 10.080105 2.885240 3.570322 3.614503 4.487522 2.650931 1.545042 3.708446 2.625396 3.826635 0.000000 8.966949 2.411118 1.459683 2.449486 3.622885 1.546669 2.563301 2.558744 3.569407 3.263402 3.649961 0.000000 6.068437 3.178055 4.382769 5.063749 6.564859 2.621297 3.877196 1.536684 3.830939 2.604965 5.128729 2.944311 0.000000 9.697493 3.100208 4.796585 4.638079 5.869700 3.317304 2.589190 3.986781 3.114633 4.256969 1.536453 4.648296 5.411982 0.000000 11.144696 4.394127 4.404260 4.546622 4.717614 3.960967 2.528448 4.935071 3.230579 4.654474 1.536567 4.715827 6.387349 2.523812 0.000000 4.557650 4.389274 5.880540 6.544410 8.053705 3.935839 4.986697 2.526810 4.537058 3.175092 6.203613 4.436282 1.511464 6.236927 7.421341 0.000000 11.409220 4.243454 1.348494 2.205761 1.322931 3.595037 3.609211 4.889509 4.880445 5.131083 4.118365 2.547173 5.461933 5.541026 4.507829 6.927738 0.000000 4.021960 4.674967 6.722915 7.167576 8.904147 4.592692 5.640886 3.245310 5.186923 4.053232 6.622152 5.348140 2.525531 6.333509 7.925860 1.399324 7.880107 0.000000 4.022690 5.594690 6.677791 7.524053 8.781207 4.899347 5.749541 3.464343 5.062945 3.569686 7.098029 5.221671 2.537993 7.240927 8.154541 1.397123 7.560727 2.399151 0.000000 2.730016 6.013595 8.084551 8.553375 10.261716 5.910206 6.830607 4.490033 6.171974 5.034174 7.792728 6.691405 3.814101 7.384075 9.029975 2.433594 9.210638 1.391924 2.783426 0.000000 2.729036 6.761438 8.048622 8.858816 10.156153 6.155391 6.922961 4.653838 6.068462 4.651442 8.206056 6.591718 3.824208 8.183835 9.234555 2.433832 8.938298 2.783996 1.393966 2.421170 0.000000 12.300355 4.096445 2.098849 1.325306 1.357540 4.154111 4.305479 5.669140 5.827198 6.280770 4.153923 3.498093 6.295534 5.315288 4.696646 7.787411 2.095225 8.461470 8.696561 9.843068 10.049612 0.000000 1.761209 6.924498 8.656596 9.300550 10.815214 6.570315 7.384748 5.058986 6.549619 5.273081 8.502236 7.212079 4.307316 8.234433 9.620904 2.796441 9.668898 2.399549 2.399363 1.391931 1.390143 10.551853 0.000000 9.667515 3.273353 2.563562 3.394031 3.715368 2.166127 1.095853 3.144486 2.135099 2.879534 2.121623 2.456757 4.348681 3.479010 2.583150 5.549552 2.831513 6.386325 6.159141 7.586728 7.396365 3.926508 8.019808 0.000000 6.493298 2.372180 4.572566 4.972697 6.593293 2.101389 2.848191 1.096623 2.636287 2.133947 3.722282 3.414047 2.137791 3.559566 5.032773 2.684245 5.677188 2.905643 3.788064 4.088431 4.763258 6.166260 4.871186 3.757697 0.000000 7.844174 3.715457 5.090155 5.600834 6.583959 3.018808 2.188072 2.746971 1.092960 2.150364 2.745293 4.349098 4.218338 2.658006 3.398240 4.703466 5.759931 5.070096 5.322821 5.945968 6.165874 6.439835 6.432246 3.020063 2.536803 0.000000 8.646731 4.534180 4.818370 5.632240 6.022810 3.409636 2.206019 3.372627 1.091951 2.207254 3.097493 4.236006 4.714729 3.741591 3.176842 5.360203 5.107322 6.095092 5.674630 6.989687 6.623985 6.246913 7.214337 2.351250 3.700606 1.758732 0.000000 7.253790 4.154017 4.232604 5.326825 5.973528 2.805899 2.822794 2.173201 2.181862 1.098392 4.339208 3.096291 2.829136 5.055971 5.007146 3.513718 4.744036 4.643818 3.632589 5.614550 4.805375 6.202089 5.668045 2.851591 3.053974 3.058691 2.485085 0.000000 6.001908 4.429299 5.500555 6.359905 7.346915 3.411945 3.414187 2.193739 2.208993 1.091526 4.673833 4.282419 2.947837 4.855700 5.438462 2.965197 6.210611 3.726989 3.106457 4.455169 3.946848 7.360810 4.535603 3.910703 2.462939 2.442175 2.696585 1.761976 0.000000 10.657430 2.663736 3.037066 2.747397 3.766267 2.750968 2.135246 4.097783 3.517729 4.501697 1.095680 3.453837 5.345098 2.138490 2.136162 6.567110 3.624886 6.983801 7.553379 8.238775 8.732749 3.215653 9.023784 2.478675 4.175613 3.732960 4.040907 4.911738 5.435617 0.000000 8.738619 2.588622 2.074549 2.741757 4.183436 2.173634 3.514856 2.855463 4.421584 3.862649 4.521901 1.090517 2.699913 5.336120 5.706457 4.191293 3.221144 5.052309 5.050120 6.411096 6.411283 3.889003 6.979832 3.536603 3.641598 5.104120 5.178273 3.719416 4.762073 4.225358 0.000000 8.841704 3.357976 2.061989 3.317143 3.922138 2.187905 2.822060 2.762666 3.497683 3.006292 4.143034 1.091036 3.048676 5.242048 4.977436 4.425119 2.649551 5.541018 4.929493 6.800482 6.309408 4.147539 7.113807 2.441858 3.790814 4.441519 3.960413 2.486997 3.990205 4.135862 1.776492 0.000000 6.525599 3.768247 4.174679 5.067098 6.282923 2.957449 4.126385 2.173558 4.135888 2.833033 5.515394 2.743725 1.095042 6.054865 6.644802 2.137704 5.089068 3.394899 2.638564 4.557926 4.023035 6.202243 4.792514 4.326085 3.053404 4.748601 4.855769 2.615156 3.266655 5.685021 2.471278 2.529274 0.000000 6.526052 2.859682 4.293389 4.731207 6.478678 2.773173 4.261626 2.151793 4.523372 3.513874 5.314724 2.986023 1.094644 5.527154 6.697752 2.141466 5.503908 2.716157 3.336449 4.072712 4.515679 6.022300 4.793734 4.772960 2.499343 4.837902 5.485009 3.784059 3.941548 5.334616 2.422924 3.397011 1.763922 0.000000 9.533506 0.970686 2.533285 2.044902 4.157666 1.964075 2.867630 3.232357 4.140657 4.355855 2.926419 2.459982 3.936127 3.352614 4.345605 5.244260 3.772406 5.574029 6.424404 6.928516 7.637206 3.255632 7.840248 3.378062 3.331380 4.395359 5.028433 4.762780 5.258753 2.344450 2.632141 3.512199 4.366677 3.520856 0.000000 10.640511 3.782859 5.361777 4.965928 6.135711 4.218920 3.518540 5.015808 4.164208 5.344999 2.168468 5.437323 6.390433 1.094032 2.794991 7.238509 6.034174 7.251610 8.291046 8.289516 9.221825 5.473264 9.208120 4.279161 4.557721 3.699982 4.692720 6.115226 5.946091 2.420513 6.091413 6.107430 7.040371 6.399187 3.825649 0.000000 9.003041 2.437670 4.750051 4.531769 6.118823 2.977539 2.797710 3.490105 3.306557 4.099851 2.184404 4.402166 4.774305 1.090009 3.481833 5.543622 5.712848 5.499297 6.666665 6.570585 7.584417 5.421412 7.528791 3.816410 2.884235 2.815084 4.163897 4.980499 4.649048 2.534006 4.900124 5.107100 5.541797 4.761384 2.858929 1.768675 0.000000 9.393077 3.887947 5.570659 5.587440 6.674111 3.867645 2.946969 4.202098 2.918407 4.160303 2.187851 5.271791 5.683647 1.094118 2.742344 6.306206 6.243818 6.368380 7.184910 7.275550 8.007383 6.256931 8.035855 3.834223 3.699391 2.180800 3.393237 5.030832 4.561543 3.060422 6.006930 5.705180 6.346186 5.963884 4.295740 1.759267 1.775316 0.000000 10.814648 4.947681 5.147510 5.460065 5.612532 4.355401 2.805224 5.027640 2.941434 4.457207 2.183629 5.230702 6.528675 2.816037 1.094938 7.394934 5.245805 7.894584 8.003160 8.886002 8.984706 5.694012 9.378840 2.922024 5.080625 2.989499 2.630384 4.848146 5.077956 3.060082 6.245278 5.337446 6.800739 6.986583 5.081329 3.225091 3.794146 2.591120 0.000000 11.966976 4.969960 5.104179 4.992466 5.144060 4.791660 3.487286 5.823501 4.218438 5.657981 2.179840 5.565681 7.275626 2.735976 1.093786 8.305469 5.185520 8.700008 9.112677 9.795575 10.168526 4.991894 10.468788 3.607079 5.799573 4.212664 4.195175 6.072822 6.407290 2.490144 6.499653 5.935940 7.597704 7.492208 4.811149 2.560880 3.765103 3.003042 1.765083 0.000000 11.630916 4.757504 4.032740 4.314388 3.993824 4.154844 2.770540 5.243128 3.609239 4.896671 2.189231 4.554263 6.593416 3.486040 1.094342 7.733333 3.828914 8.395293 8.384139 9.547606 9.539205 4.245150 10.058981 2.368143 5.549397 4.056446 3.403547 5.012573 5.770181 2.476501 5.592368 4.687836 6.675773 6.920878 4.590172 3.771472 4.339508 3.780913 1.771098 1.767941 0.000000 11.340812 4.900890 2.136272 3.234196 2.148301 3.986725 3.865407 5.058083 4.881083 5.029520 4.610533 2.884275 5.578468 6.080978 4.824296 6.968568 1.079257 8.051564 7.409616 9.324212 8.772546 3.152406 9.630725 2.914084 5.957788 5.870120 4.932534 4.441559 6.060564 4.334126 3.608152 2.548841 5.047008 5.795019 4.589615 6.671421 6.306237 6.642452 5.389693 5.614143 4.043068 0.000000 4.871982 4.099969 6.470121 6.716031 8.620445 4.337149 5.460611 3.231431 5.225211 4.319063 6.243334 5.205243 2.720597 5.822742 7.639633 2.151779 7.712162 1.085274 3.385219 2.142013 3.869251 8.028259 3.380806 6.296964 2.669172 5.016074 6.229367 5.023606 4.180406 6.507369 4.870799 5.607029 3.736056 2.557199 4.971059 6.648274 4.884356 5.968957 7.710137 8.318131 8.172963 8.026432 0.000000 4.870823 5.806811 6.389599 7.383311 8.395511 4.903176 5.661981 3.617639 5.005014 3.475981 7.118866 4.974116 2.744562 7.479374 8.060315 2.151157 7.121461 3.386336 1.085089 3.868478 2.141833 8.468651 3.379069 5.881436 4.206518 5.465188 5.475356 3.209168 3.147360 7.561773 4.870506 4.475582 2.413472 3.642856 6.556043 8.549733 7.018505 7.444679 7.909350 9.075412 8.154834 6.836344 4.287297 0.000000 2.863947 6.506328 8.816048 9.159600 10.981054 6.591565 7.498692 5.251561 6.870774 5.872535 8.310155 7.473198 4.682275 7.723253 9.576819 3.416149 9.994626 2.157671 3.865971 1.082571 3.398983 10.462896 2.149201 8.335259 4.678093 6.508245 7.720401 6.548950 5.295792 8.740901 7.170980 7.683521 5.510448 4.789262 7.410274 8.545984 6.853913 7.599247 9.438081 10.262417 10.178197 10.182668 2.476492 4.951001 0.000000 2.863617 7.696528 8.756439 9.659008 10.804530 6.976395 7.645570 5.497051 6.703623 5.282321 8.985583 7.313476 4.696091 9.037211 9.914457 3.415960 9.545336 3.866549 2.159524 3.399491 1.082572 10.803859 2.147934 8.024823 5.696493 6.859246 7.124484 5.285588 4.523768 9.551045 7.170462 6.900523 4.714748 5.447021 8.554331 10.095409 8.507005 8.804959 9.600179 10.884123 10.162378 9.272512 4.951788 2.475611 4.288362 0.000000 13.120517 4.701909 3.138452 2.103763 2.151312 4.995737 5.120170 6.525537 6.664034 7.206664 4.700984 4.480716 7.165721 5.703939 5.177980 8.640030 3.137632 9.209857 9.621450 10.591718 10.956620 1.079077 11.381882 4.835570 6.909986 7.174884 7.098015 7.205603 8.272922 3.663706 4.782955 5.198811 7.149160 6.799356 3.776895 5.661745 5.820281 6.702453 6.238796 5.256878 4.793913 4.165662 8.683904 9.451072 11.142133 11.749302 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496039 0.0972885 0.0910232 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= 1.07D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 7.73D-07 NBFU= 1118 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= 1222 1222 1222 1222 1222 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.38170672042 -1400.44126855762 -0.059561837199 -1400.44113037637 0.000138181250 -1400.44158134609 -0.000450969725 -1400.44160924356 -0.000027897466 -1400.44161536888 -0.000006125329 -1400.44161605337 -0.000000684482 -1400.44161609671 -0.000000043347 -1400.44161610776 -0.000000011046 -1400.44161610828 -0.000000000522 -1400.44161610826 0.000000000017 -1400.44161610819 0.000000000073 -1400.44161611 12 1.394862680845e+03 -7.432051272576e+03 2.560077790224e+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. PT49549.400S Mon Aug 30 19:04:33 2021 GINC-BELVIS9 PAULAPLA 30-Aug-2021 0 Single Point ipconazole_RRR CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4416161 RMSD=4.503e-09 Dipole=-0.2627505,0.2985738,0.6809816 Quadrupole=-16.4033218,6.4554708,9.947851,1.8369256,0.4158525,2.9776958 PG=C01 [X(C18H24Cl1N3O1)] 0 6.9481375417 -0.0419230225 0.3152195072 0 -1.4162016419 -0.1465332053 -1.7012658779 0 -3.3509080514 1.4276103262 -0.0740863341 0 -3.9127185838 1.1842534045 -1.2876471064 0 -5.5187502171 1.504068531 0.2677615097 0 -1.31390917 0.0073869697 -0.2894381996 0 -1.9958917963 -1.1318131369 0.5741612713 0 0.1913642197 -0.0863182457 0.0625548338 0 -0.8511832393 -1.7680502855 1.3988937692 0 0.2210654135 -0.6746442975 1.4755373271 0 -2.9035070692 -2.1122662114 -0.2017899696 0 -1.9018731567 1.3848596518 0.0966357849 0 1.0242852603 1.1854154462 -0.1617954844 0 -2.1448953067 -3.0996787249 -1.1019085171 0 -3.8223654933 -2.8692931557 0.7696258789 0 2.5074429821 0.917978121 -0.0467107188 0 -4.3288997599 1.6094890445 0.8363465889 0 3.1977448381 0.3017181461 -1.0963846663 0 3.2172588106 1.2320452345 1.1149583482 0 4.5539411484 0.0049770234 -0.9957395738 0 4.5755496889 0.9430997786 1.2361932417 0 -5.2111057639 1.2414264651 -1.028112713 0 5.2320190032 0.3287480695 0.175949075 0 -2.6521791834 -0.6263227647 1.2915588117 0 0.5741780372 -0.8532906581 -0.6213954342 0 -0.4340381202 -2.6337535563 0.8782125099 0 -1.18961182 -2.1123238822 2.3783315117 0 -0.0512244317 0.090632201 2.2149118874 0 1.2082791689 -1.0505816893 1.7503259361 0 -3.5443720645 -1.502687049 -0.8484893469 0 -1.4654518378 2.1621797439 -0.5314866175 0 -1.6971683053 1.6161240572 1.143044613 0 0.7409413814 1.9563357443 0.5624391397 0 0.8004085131 1.5770008073 -1.1591852734 0 -2.3028793173 0.1315505663 -1.981806648 0 -2.8514104228 -3.646413406 -1.7334336492 0 -1.4377974242 -2.5835926483 -1.7513597048 0 -1.6015801995 -3.843172794 -0.5110459175 0 -3.2397278944 -3.4834642468 1.4640446515 0 -4.4966528173 -3.5372528881 0.2259962193 0 -4.4363937563 -2.1819711662 1.3596613068 0 -4.1299076619 1.816161118 1.8767714392 0 2.667439628 0.0503080408 -2.0092866758 0 2.7053099311 1.7112366457 1.9430291054 0 5.0811874379 -0.4681757273 -1.8143340188 0 5.1178296146 1.1918302021 2.1395354051 0 -5.9513257615 1.0908454484 -1.798700896