Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization ipconazole_RSR CONF37 gas EM64L-G16RevC.01 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616771/Gau-16993.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616771/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF37/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_RSR CONF37 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 1.7298 1.4006 0.9672 1.3369 1.4456 1.3372 1.3139 1.3113 1.3453 1.564 1.564 1.5398 1.5361 1.5407 1.0972 1.5264 1.531 1.0982 1.5218 1.0914 1.0942 1.0906 1.0928 1.5258 1.5281 1.0927 1.0907 1.0922 1.5026 1.092 1.0923 1.0912 1.088 1.0923 1.0921 1.0909 1.0917 1.3909 1.3924 1.0793 1.3863 1.0833 1.3855 1.0847 1.3849 1.0813 1.3856 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 21 109.2646 120.7314 109.2889 129.7915 103.0405 102.7242 109.9245 113.5458 109.7903 106.0115 107.2315 110.0933 104.635 115.7834 108.0498 114.5566 108.8882 104.7016 105.4299 115.0823 108.0613 113.8217 106.7786 107.2661 105.1963 112.8813 110.2036 113.0767 109.4287 106.0786 103.7256 112.4086 110.2417 113.0139 110.5505 106.9449 115.3351 109.7189 106.9759 109.8481 107.4552 107.1392 112.818 107.0357 108.7271 110.2035 109.9853 107.9111 111.4235 110.7604 109.3753 108.5047 110.305 106.3459 109.9003 112.1836 111.9578 107.2949 106.748 108.504 112.1425 110.7489 111.7448 107.0628 107.4939 107.3963 121.6402 120.3129 118.0232 110.4272 123.1667 126.4046 121.4224 119.6081 118.9693 121.3988 119.6404 118.9568 119.2744 120.4932 120.2319 119.2844 120.4432 120.2711 114.5182 121.9235 123.5581 119.6954 119.709 120.5947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 161.2649 -80.1807 43.5352 -175.7101 -0.2281 60.656 -177.9588 -61.6307 -113.7912 7.5939 123.9221 0.3461 179.9275 175.2906 -5.128 0.044 -179.8206 -0.2956 -179.8603 0.1558 -179.9822 132.9841 5.8875 -111.1037 9.8854 -117.2112 125.7976 -107.7093 125.1941 8.2029 -106.7139 19.5714 139.3952 14.0687 140.354 -99.8222 129.7355 -103.9792 15.8446 -68.5886 171.84 52.9888 172.0186 52.4472 -66.404 57.1229 -62.4485 178.7003 -30.4858 -154.2302 87.3697 97.3629 -26.3815 -144.7817 -145.814 90.4415 -27.9586 70.8991 -164.4375 -48.5421 -51.0536 73.6098 -170.4947 -170.2527 -45.5893 70.3061 -32.8456 -155.2596 85.5271 -159.9008 77.6852 -41.5281 81.9352 -40.4788 -159.6921 169.9556 49.0684 -67.8266 -68.1896 170.9232 54.0282 49.694 -71.1933 171.9118 39.6878 161.6996 -78.4713 163.3079 -74.6802 45.1488 -78.6903 43.3216 163.1506 -176.7044 -57.4261 64.8463 58.6994 177.9778 -59.7498 -57.5278 61.7506 -175.9771 -64.2819 176.1859 56.4955 63.5 -56.0322 -175.7226 179.9261 60.3939 -59.2965 91.8692 -86.3226 -145.9326 35.8757 -29.8107 151.9975 -177.7617 2.4194 0.47 -179.349 177.8393 -2.9048 -0.4168 178.8391 -0.1355 -179.8829 179.6846 -0.0629 0.0303 179.6066 -179.2306 0.3457 -179.9269 -0.2677 -0.1787 179.4805 179.9783 0.3191 0.4013 -179.2579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2134.5615420322 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.06D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.51D-07 NBFU= 655 Berny optimization. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00303 0.00394 0.00423 0.00490 0.00553 0.00654 0.01018 0.01041 0.01564 0.01607 0.01959 0.02215 0.02236 0.02242 0.02262 0.02279 0.02281 0.02283 0.02286 0.02296 0.02428 0.02540 0.02615 0.03150 0.03492 0.04061 0.04166 0.04301 0.04354 0.04403 0.04687 0.04857 0.04944 0.05096 0.05210 0.05355 0.05430 0.05440 0.05480 0.05557 0.05579 0.05631 0.05790 0.05852 0.06118 0.06539 0.06964 0.07232 0.07577 0.08187 0.09345 0.09600 0.10180 0.11893 0.12881 0.13224 0.14567 0.15649 0.15966 0.15995 0.16000 0.16000 0.16000 0.16003 0.16010 0.16021 0.16032 0.16047 0.16159 0.16272 0.16512 0.17805 0.18154 0.19382 0.20456 0.20837 0.21986 0.22090 0.23287 0.23692 0.24495 0.24987 0.25034 0.25446 0.26115 0.27513 0.28223 0.28755 0.28894 0.29299 0.29416 0.29929 0.30085 0.31284 0.33366 0.33561 0.33910 0.34083 0.34264 0.34355 0.34541 0.34560 0.34575 0.34609 0.34630 0.34633 0.34688 0.34717 0.34734 0.34753 0.34880 0.35263 0.35375 0.35508 0.35693 0.35824 0.35838 0.36132 0.36354 0.37787 0.42213 0.43219 0.43400 0.43662 0.46932 0.47713 0.47919 0.49204 0.51388 0.53242 0.54202 0.56336 0.60040 0.67670 -2.83923178e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.80852 1.96232 1.91295 1.97743 1.92669 1.87576 2.00309 1.92025 1.85611 1.92435 1.87216 1.88238 1.96554 1.86814 1.89061 1.92609 1.90893 1.90311 1.95978 1.92049 1.89470 1.89869 1.93043 1.85703 1.91767 1.94302 1.94645 1.88408 1.86949 1.90062 1.94788 1.93017 1.94781 1.87354 1.88026 1.88102 2.11953 2.10090 2.06235 1.92896 2.14552 2.20870 2.11843 2.08649 2.07826 2.11746 2.08816 2.07746 2.07785 2.10956 2.09576 2.07837 2.10829 2.09649 2.00093 2.12551 2.15674 2.08538 2.08592 2.11186 2.78024 -1.44573 0.71286 -3.03404 -0.00799 1.12904 -3.03439 -0.98456 -1.87034 0.24942 2.29925 0.01007 -3.13669 3.02213 -0.12463 0.00359 -3.13553 -0.00731 3.13968 0.00220 3.14128 2.22051 -0.00217 -2.04090 0.09384 -2.12884 2.11561 -1.98695 2.07356 0.03482 -1.77159 0.43585 2.52246 0.32520 2.53264 -1.66393 2.37312 -1.70262 0.38399 -1.18023 3.01649 0.92288 3.01756 0.93110 -1.16252 0.99348 -1.09298 3.09659 -0.48194 -2.63773 1.57310 1.74403 -0.41176 -2.48411 -2.48855 1.63884 -0.43351 1.25396 -2.84706 -0.81294 -0.87686 1.30529 -2.94377 -2.96504 -0.78289 1.25123 -0.62440 -2.76600 1.43215 -2.83301 1.30857 -0.77646 1.36625 -0.77536 -2.86039 2.96575 0.84817 -1.17761 -1.20024 2.96536 0.93958 0.88081 -1.23677 3.02063 0.69325 2.82482 -1.35372 2.84269 -1.30892 0.79573 -1.36921 0.76236 2.86701 -3.08687 -1.00062 1.12609 1.01631 3.10256 -1.05392 -1.02902 1.05723 -3.09924 -1.11352 3.08525 0.99143 1.11308 -0.97134 -3.06515 -3.13113 1.06764 -1.02617 1.55521 -1.55513 -2.59795 0.57490 -0.56429 2.60856 -3.10267 0.04142 0.00834 -3.13076 3.10305 -0.05426 -0.00830 3.11758 -0.00108 -3.13862 3.13803 0.00049 0.00100 3.13412 -3.12497 0.00815 -3.14121 -0.00655 -0.00364 3.13102 3.14125 0.00659 0.00807 -3.12659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000597 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.333877e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7621 1.4242 0.9696 1.3597 1.4585 1.3484 1.3259 1.3233 1.3584 1.5751 1.5703 1.5451 1.549 1.5508 1.0959 1.5342 1.5396 1.0981 1.5311 1.0916 1.0956 1.0918 1.0939 1.5356 1.537 1.0939 1.0909 1.0918 1.5107 1.0916 1.0928 1.094 1.0896 1.0947 1.0949 1.0937 1.0946 1.3983 1.3995 1.0791 1.3932 1.0847 1.3931 1.0854 1.3909 1.0826 1.391 1.0826 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.9111 120.6039 109.1803 129.8091 102.8028 102.849 109.886 112.534 109.0075 106.0031 108.2284 111.0651 104.8511 115.2236 107.642 114.9152 108.8932 105.0514 104.8553 114.6466 107.4445 114.5421 107.3232 107.6177 105.189 112.509 110.0378 113.079 109.4089 106.6253 103.621 112.4316 109.6037 113.2978 110.3919 107.4741 114.7691 110.0216 106.3466 110.2567 107.2686 107.8526 112.6177 107.0363 108.3238 110.3565 109.3725 109.042 112.2873 110.0342 108.5592 108.7888 110.6042 106.4003 109.8742 111.3271 111.522 107.9501 107.1145 108.8977 111.6047 110.5896 111.6012 107.3463 107.7315 107.7754 121.4397 120.3737 118.1633 110.5207 122.928 126.5506 121.3775 119.5476 119.0747 121.3211 119.6439 119.029 119.0535 120.8686 120.0775 119.0838 120.7955 120.1189 114.6442 121.783 123.5726 119.485 119.5158 120.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 159.2935 -82.8354 40.8412 -173.832 -0.4621 64.6896 -173.8573 -56.4093 -107.1492 14.3039 131.7519 0.5742 -179.7204 173.1413 -7.1533 0.2166 -179.6534 -0.4102 179.8976 0.1136 179.981 127.2285 -0.1216 -116.9316 5.378 -121.9721 121.2179 -113.8397 118.8103 2.0003 -101.5096 24.9672 144.5204 18.6302 145.107 -95.3398 135.9649 -97.5583 21.9949 -67.6176 172.8371 52.8807 172.8957 53.3505 -66.6059 56.9264 -62.6188 177.4248 -27.6135 -151.1308 90.1316 99.9249 -23.5924 -142.33 -142.5838 93.8989 -24.8387 71.8485 -163.124 -46.5782 -50.2388 74.7887 -168.6655 -169.8841 -44.8566 71.6893 -35.773 -158.4771 82.0593 -162.3144 74.9815 -44.4821 78.2822 -44.4219 -163.8855 169.9321 48.6024 -67.4662 -68.7629 169.9075 53.8389 50.4755 -70.8541 173.0773 39.7192 161.848 -77.5635 162.8723 -74.9989 45.5897 -78.4508 43.678 164.2666 -176.8638 -57.3302 64.521 58.232 177.7656 -60.3832 -58.9573 60.5762 -177.5725 -63.802 176.77 56.8031 63.7724 -55.6557 -175.6225 -179.4009 61.1711 -58.7958 89.1039 -89.1052 -148.8554 32.9354 -32.3345 149.4563 -177.7703 2.3726 0.4773 -179.3799 177.7924 -3.1069 -0.4746 178.6261 -0.0621 -179.8297 179.7957 0.0281 0.0569 179.5717 -179.0492 0.4656 -179.9778 -0.3746 -0.2083 179.395 179.9802 0.377 0.462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0597596978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.811352 0.000000 8.291998 2.976316 0.000000 8.596703 2.885013 1.336927 0.000000 7.729469 4.804508 2.175220 2.236737 0.000000 8.238087 1.400556 2.487366 3.027696 4.458215 0.000000 9.020572 2.429118 3.810729 4.493437 5.862939 1.564005 0.000000 6.700693 2.481503 2.960651 3.548415 4.364276 1.564024 2.498344 0.000000 8.111377 3.537433 4.526950 5.368793 6.312078 2.453539 1.536132 2.397467 0.000000 6.775251 3.361393 4.371519 5.030195 5.829693 2.458912 2.429205 1.526360 1.521779 0.000000 10.028191 2.715900 4.951469 5.338957 7.037121 2.629826 1.540667 3.632789 2.588532 3.358588 0.000000 8.750137 2.406807 1.445589 2.419157 3.586518 1.539761 2.498749 2.543958 3.391364 3.636150 3.698203 0.000000 6.020474 2.811268 3.416270 3.495702 4.255836 2.611562 3.792886 1.530989 3.783484 2.561516 4.603439 3.535703 0.000000 9.608729 3.084529 5.733505 5.935195 7.639556 3.297459 2.591065 3.826555 3.074368 3.294497 1.525816 4.688712 4.418881 0.000000 11.114479 4.191465 6.111605 6.640820 8.248646 3.929949 2.509483 4.882349 3.185654 4.343315 1.528113 4.731351 6.007908 2.499308 0.000000 4.518528 4.306695 4.390472 4.569438 4.672409 3.922821 4.949582 2.506450 4.537797 3.118507 5.860015 4.678684 1.502607 5.562821 7.164730 0.000000 7.762330 4.207013 1.337180 2.180940 1.311317 3.556378 4.807525 3.559837 5.216701 4.938080 6.098085 2.520320 3.896328 6.839492 7.198924 4.452524 0.000000 3.984860 5.174620 5.695486 5.886947 6.055871 4.825265 5.563497 3.366847 4.890456 3.375314 6.300246 5.798878 2.526870 5.722532 7.508872 1.390880 5.798760 0.000000 3.984784 5.144398 4.383544 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3.819873 3.522238 5.142448 4.923134 4.898146 3.988094 3.209277 3.494988 2.622957 2.403736 2.778003 0.000000 10.818876 3.751787 6.565355 6.636663 8.477612 4.248963 3.531819 4.967121 4.115793 4.441868 2.167255 5.525140 5.537547 1.093950 2.743648 6.731040 7.732608 6.855918 7.976835 8.152820 9.123437 7.827532 9.186585 4.275086 5.930956 3.834437 5.147945 5.368429 3.784418 2.454384 6.080938 5.453946 6.042796 4.891033 4.620674 0.000000 9.220348 2.440641 5.275741 5.304731 6.997984 3.006904 2.852169 3.458386 3.353472 3.158952 2.182312 4.458320 3.810111 1.089631 3.479385 5.017375 6.348474 5.223034 6.270474 6.567329 7.434446 6.382679 7.547113 3.853209 4.511526 3.463696 4.422725 4.125414 2.435674 2.484341 5.103965 4.653203 4.344029 3.125434 3.284376 1.765998 0.000000 9.498059 3.807397 6.280027 6.617875 8.100800 3.789697 2.911766 4.040327 2.822310 3.080375 2.188566 5.210681 4.783855 1.094687 2.786162 5.731128 7.251423 5.688013 6.988599 6.886633 8.003393 7.701092 7.944457 3.808346 4.929931 2.363398 3.873418 3.848668 2.426997 3.061048 5.542036 5.450583 5.537684 4.277913 4.748921 1.760651 1.777156 0.000000 11.021493 4.826148 6.621260 7.272829 8.702368 4.357837 2.820683 5.052305 2.959995 4.233122 2.191036 5.224081 6.305524 2.815234 1.094924 7.313092 7.597248 7.525185 8.320303 8.658086 9.363173 8.466343 9.500940 2.928370 5.567015 2.318591 3.500146 4.942783 4.239997 3.068909 5.208963 5.188305 6.903589 6.159572 5.758113 3.147557 3.822077 2.636665 0.000000 12.133984 4.773490 6.931535 7.313782 9.082730 4.777351 3.487948 5.811116 4.217168 5.279368 2.177415 5.589155 6.863848 2.734648 1.093741 8.083658 8.097159 8.386206 9.144456 9.638813 10.310795 8.601516 10.519357 3.591739 6.479951 3.798249 4.904050 6.170376 5.082425 2.489665 5.844868 5.261518 7.295564 6.548480 5.649181 2.502108 3.738484 3.080600 1.763300 0.000000 11.756397 4.553043 5.996721 6.623027 8.176788 4.144746 2.764158 5.275805 3.615499 4.946576 2.190721 4.561470 6.560777 3.484812 1.094567 7.754703 7.066420 8.256882 8.611779 9.466887 9.780491 7.879292 10.154214 2.347734 5.684559 3.467043 3.967734 5.799401 5.123414 2.489775 4.583577 4.196113 6.902026 6.529244 5.350049 3.736788 4.336843 3.813003 1.768315 1.767854 0.000000 7.527113 4.806429 2.136496 3.235509 2.148632 3.886610 4.948501 3.695028 5.196088 4.963345 6.351263 2.879559 4.129726 7.164374 7.337503 4.499253 1.079136 5.786533 3.984048 6.504390 4.953733 3.153675 6.136112 4.827677 2.854266 6.274021 4.806483 5.189006 5.827483 6.358506 2.557137 3.678766 3.704286 5.140447 4.500000 8.133019 6.800880 7.470322 7.602127 8.301899 7.131166 0.000000 4.871435 4.956814 6.025650 6.219485 6.552097 4.772571 5.359384 3.451793 4.651538 3.145264 5.963263 5.963605 2.743426 5.243253 7.159308 2.151245 6.230172 1.084703 3.386579 2.141547 3.868667 6.507713 3.379425 6.327458 3.990847 5.039468 5.194376 2.864482 2.770442 6.508529 6.254995 6.849674 3.697253 2.509075 5.234818 6.097913 4.544310 4.927948 6.990875 7.788387 7.863642 6.424705 0.000000 4.871896 5.032346 3.662769 3.983887 2.876616 4.517878 5.817745 3.435615 5.655871 4.579888 7.034953 4.524686 2.724803 7.194204 8.322980 2.153942 2.975564 3.387617 1.085422 3.869901 2.141547 3.512853 3.379994 6.272827 2.990092 6.634398 5.623997 4.499284 5.106980 7.189433 4.661908 5.517523 2.452306 3.692955 4.681983 8.182041 6.495732 7.335791 8.456419 9.193363 8.524054 3.140632 4.289159 0.000000 2.863760 7.274375 7.728774 8.019415 7.730533 6.898921 7.481878 5.393665 6.519022 5.087200 8.266271 7.861287 4.695415 7.613817 9.348337 3.416470 7.548263 2.158871 3.867226 1.082626 3.399318 7.991970 2.148526 8.337221 5.527236 6.865448 6.769805 4.364436 4.985764 8.878484 7.951282 8.859875 5.475541 4.779602 7.447611 8.479232 6.993040 7.154755 9.030285 10.043913 9.999453 7.537270 2.475819 4.952434 0.000000 2.865311 7.323806 6.066776 6.440828 5.009370 6.721568 7.812168 5.379387 7.264440 6.075117 9.065893 6.830343 4.682746 9.065228 10.262212 3.416551 5.194454 3.866601 2.158023 3.399589 1.082647 5.818821 2.149055 8.290732 4.849252 8.103485 7.098574 5.570421 6.573996 9.385691 6.764819 7.871713 4.724081 5.493315 7.068444 10.079797 8.390878 8.980864 10.202026 11.164442 10.521735 5.034993 4.951225 2.474139 4.288749 0.000000 8.666383 4.700824 3.138787 2.104639 2.151870 5.023265 6.562802 5.179034 7.331733 6.684859 7.316512 4.478315 4.492780 7.699330 8.693439 5.185638 3.138837 6.486553 4.921471 7.383097 6.041237 1.079043 7.179004 6.817150 5.184001 8.342042 7.544992 7.224562 6.958726 6.850399 5.199296 4.770736 3.402355 4.945837 3.774126 8.372885 6.919620 8.369490 9.302562 9.316967 8.716324 4.166694 6.966198 4.072351 8.394967 6.208540 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419455 0.1398503 0.1082912 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= 670 670 670 670 670 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 2125.9288098167 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 -0.0600100476 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2111.0818827303 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 -0.0587232308 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2120.2638246757 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 -0.0595697477 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2123.7728795657 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 -0.0598583590 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2123.4298575700 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 -0.0598739788 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2122.6180749928 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 -0.0598752604 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2122.9030095888 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 -0.0599449851 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2123.1935438763 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 -0.0599876527 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2122.8008457996 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 -0.0599995039 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2122.5749581850 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 -0.0600014238 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2122.4458777033 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 -0.0599846935 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2122.4231362208 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 -0.0599859389 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2122.3796912069 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 -0.0599838783 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2122.3565394959 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 -0.0599807247 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.20D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 667 668 668 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.69930426718 -1399.18514000404 0.514164263134 -1400.34711014153 -1.161970137493 -1400.35576640376 -0.008656262228 -1400.37148589117 -0.015719487405 -1400.37236908995 -0.000883198780 -1400.37245855732 -0.000089467370 -1400.37246735750 -0.000008800187 -1400.37246786003 -0.000000502529 -1400.37246796841 -0.000000108382 -1400.37246797473 -0.000000006319 -1400.37246797588 -0.000000001142 -1400.37246797595 -0.000000000069 -1400.37246797595 -0.000000000006 -1400.37246797601 -0.000000000058 -1400.37246798 15 1.395749774793e+03 -7.548197752389e+03 2.617573727285e+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. 1.14791171e+00 -2.10618071e-01 -7.04004402e-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 0.011562284 0.008073576 -0.003853370 -0.002087744 -0.003552137 0.012047085 -0.008565481 0.005607634 -0.006267139 -0.007919873 -0.004173889 0.017435124 0.013933731 -0.003662672 -0.004701667 -0.000996997 0.002581764 -0.009498290 -0.003750885 -0.001393195 -0.003211752 0.003418824 0.000783630 -0.001198961 -0.002226118 0.004518946 -0.003617808 0.001179776 0.005370604 0.000617098 -0.001929346 -0.001979607 0.001300360 -0.006135500 -0.000261407 -0.004629501 0.001314522 -0.002554817 0.003196038 0.001383792 0.002075968 0.004327506 -0.004367389 0.000720733 -0.001348551 -0.000693059 -0.001133783 0.001600046 0.000236524 0.006960609 -0.015664468 -0.003666297 0.002355296 0.003298743 -0.000245793 -0.005476684 -0.001901624 -0.000631908 0.004937427 0.002339708 0.003316360 -0.003072867 -0.003262389 0.010543321 -0.009133384 0.010221284 -0.004940284 -0.003443051 0.001494230 0.000529441 -0.000253086 0.000533565 -0.000381495 -0.001102758 0.000471815 -0.000417416 0.000093938 0.000354717 0.000415458 -0.000518382 -0.001358060 0.000860052 0.000572839 -0.000321542 0.000094209 -0.000442123 0.000492965 0.001533338 -0.001090557 0.000267509 0.000439046 0.000767062 -0.000271993 -0.000193209 -0.000064631 0.001870921 -0.001150569 -0.001019370 -0.000588885 -0.001235112 -0.000223103 0.000108905 0.001381918 -0.001718763 0.000020188 -0.001640349 -0.000119590 0.001241329 0.001779376 -0.001410475 -0.000198026 0.000020585 0.001321103 -0.001131344 0.000561279 0.001704292 -0.000632116 -0.001243490 0.000113815 0.001678710 -0.000406041 -0.001403718 -0.001485808 -0.000389293 0.000363951 0.000100581 -0.000886629 0.000311494 0.000572170 -0.000227164 -0.000845938 -0.000459310 0.000561274 0.001090123 0.000121154 0.001097294 0.000001904 -0.000624426 0.000165034 -0.000276722 0.000515279 0.017435124 0.004029193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37575133713 -1400.37575269317 -0.000001356032 -1400.37575269347 -0.000000000303 -1400.37575270874 -0.000000015274 -1400.37575270971 -0.000000000970 -1400.37575270986 -0.000000000147 -1400.37575271003 -0.000000000171 -1400.37575270998 0.000000000054 -1400.37575270987 0.000000000107 -1400.37575271 9 1.395145219300e+03 -7.523340295415e+03 2.605522764634e+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) PT158444.300S Thu Sep 2 07:10:18 2021 1.19057734e+00 -1.69956691e-01 -7.47603003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3757527 1.596E-9 7.986E-6 -6.4764271,0.088141,6.3882861,-3.0555403,5.4805698,2.9539674 C01 [X(C18H24Cl1N3O1)] -1.2650335 -0.1509046 -0.6182134 0.000010559 0.000008947 -0.000002913 0.000002216 -0.000009187 0.000007180 0.000017620 0.000010627 -0.000022297 0.000002067 -0.000011082 0.000001583 0.000002606 -0.000024300 -0.000009281 0.000003192 0.000011578 -0.000027330 0.000009852 -0.000012436 0.000014900 -0.000018704 -0.000015960 0.000011312 -0.000002790 0.000001416 0.000005225 0.000005787 -0.000005029 -0.000007141 0.000001347 0.000003964 -0.000007736 0.000012699 -0.000002282 0.000023169 -0.000001867 0.000002290 -0.000004712 -0.000003130 -0.000008773 -0.000011271 0.000011069 -0.000002828 0.000007074 0.000000872 0.000003520 0.000003164 -0.000026056 0.000013904 0.000017683 -0.000003753 -0.000002105 0.000003802 -0.000002755 -0.000000426 -0.000003199 0.000010170 0.000011285 -0.000001452 0.000013091 0.000003795 -0.000005857 -0.000003951 0.000024825 0.000004823 -0.000017259 -0.000009944 0.000006663 -0.000001519 0.000000676 -0.000004207 0.000004004 0.000004060 -0.000004210 -0.000001092 0.000002151 -0.000005149 -0.000001747 0.000002329 -0.000003000 -0.000000185 0.000003941 0.000005406 -0.000000576 0.000002162 0.000003943 -0.000001708 -0.000001569 0.000003684 -0.000006624 -0.000002000 -0.000005507 -0.000004024 -0.000001397 -0.000007498 0.000005245 -0.000002736 0.000003434 -0.000001267 -0.000000790 -0.000001623 -0.000004380 0.000004036 0.000000354 -0.000001493 0.000000267 0.000003827 0.000002310 -0.000000277 0.000002743 0.000001226 0.000000669 0.000004830 -0.000003339 0.000000867 -0.000001872 -0.000004506 0.000000055 -0.000001247 -0.000003577 -0.000000977 -0.000001968 0.000006739 0.000002275 -0.000001998 -0.000001933 -0.000000788 0.000001665 -0.000001826 -0.000002972 0.000002657 -0.000002234 -0.000001477 0.000001937 -0.000002303 0.000000796 0.000001081 0.000001925 -0.000001103 -0.000000673 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-CIBELES2-325 PAULAPLA Optimization ipconazole_RSR CONF37 gas EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF37/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 1.7621 1.4242 0.9696 1.3597 1.4585 1.3484 1.3259 1.3233 1.3584 1.5751 1.5703 1.5451 1.549 1.5508 1.0959 1.5342 1.5396 1.0981 1.5311 1.0916 1.0956 1.0918 1.0939 1.5356 1.537 1.0939 1.0909 1.0918 1.5107 1.0916 1.0928 1.094 1.0896 1.0947 1.0949 1.0937 1.0946 1.3983 1.3995 1.0791 1.3932 1.0847 1.3931 1.0854 1.3909 1.0826 1.391 1.0826 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 108.9111 120.6039 109.1803 129.8091 102.8028 102.849 109.886 112.534 109.0075 106.0031 108.2284 111.0651 104.8511 115.2236 107.642 114.9152 108.8932 105.0514 104.8553 114.6466 107.4445 114.5421 107.3232 107.6177 105.189 112.509 110.0378 113.079 109.4089 106.6253 103.621 112.4316 109.6037 113.2978 110.3919 107.4741 114.7691 110.0216 106.3466 110.2567 107.2686 107.8526 112.6177 107.0363 108.3238 110.3565 109.3725 109.042 112.2873 110.0342 108.5592 108.7888 110.6042 106.4003 109.8742 111.3271 111.522 107.9501 107.1145 108.8977 111.6047 110.5896 111.6012 107.3463 107.7315 107.7754 121.4397 120.3737 118.1633 110.5207 122.928 126.5506 121.3775 119.5476 119.0747 121.3211 119.6439 119.029 119.0535 120.8686 120.0775 119.0838 120.7955 120.1189 114.6442 121.783 123.5726 119.485 119.5158 120.9981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 159.2935 -82.8354 40.8412 -173.832 -0.4621 64.6896 -173.8573 -56.4093 -107.1492 14.3039 131.7519 0.5742 -179.7204 173.1413 -7.1533 0.2166 -179.6534 -0.4102 179.8976 0.1136 179.981 127.2285 -0.1216 -116.9316 5.378 -121.9721 121.2179 -113.8397 118.8103 2.0003 -101.5096 24.9672 144.5204 18.6302 145.107 -95.3398 135.9649 -97.5583 21.9949 -67.6176 172.8371 52.8807 172.8957 53.3505 -66.6059 56.9264 -62.6188 177.4248 -27.6135 -151.1308 90.1316 99.9249 -23.5924 -142.33 -142.5838 93.8989 -24.8387 71.8485 -163.124 -46.5782 -50.2388 74.7887 -168.6655 -169.8841 -44.8566 71.6893 -35.773 -158.4771 82.0593 -162.3144 74.9815 -44.4821 78.2822 -44.4219 -163.8855 169.9321 48.6024 -67.4662 -68.7629 169.9075 53.8389 50.4755 -70.8541 173.0773 39.7192 161.848 -77.5635 162.8723 -74.9989 45.5897 -78.4508 43.678 164.2666 -176.8638 -57.3302 64.521 58.232 177.7656 -60.3832 -58.9573 60.5762 -177.5725 -63.802 176.77 56.8031 63.7724 -55.6557 -175.6225 -179.4009 61.1711 -58.7958 89.1039 -89.1052 -148.8554 32.9354 -32.3345 149.4563 -177.7703 2.3726 0.4773 -179.3799 177.7924 -3.1069 -0.4746 178.6261 -0.0621 -179.8297 179.7957 0.0281 0.0569 179.5717 -179.0492 0.4656 -179.9778 -0.3746 -0.2083 179.395 179.9802 0.377 0.462 -179.1411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00261 0.00287 0.00367 0.00376 0.00512 0.00612 0.00707 0.01021 0.01068 0.01585 0.01731 0.01754 0.01899 0.01945 0.02050 0.02122 0.02300 0.02396 0.02557 0.02623 0.02845 0.02885 0.03688 0.03799 0.03891 0.03933 0.04066 0.04186 0.04336 0.04355 0.04408 0.04443 0.04518 0.04618 0.04621 0.04691 0.04771 0.04873 0.04967 0.05194 0.05471 0.05620 0.05745 0.05824 0.06148 0.06256 0.06982 0.07274 0.07567 0.08015 0.08180 0.08294 0.09430 0.10865 0.11290 0.11576 0.11615 0.11720 0.11877 0.11938 0.12285 0.12358 0.12777 0.13284 0.13681 0.14128 0.14485 0.14570 0.15337 0.15827 0.16937 0.17628 0.18137 0.18567 0.18850 0.18998 0.19333 0.19596 0.20085 0.20317 0.21028 0.21934 0.22395 0.23467 0.23845 0.25270 0.25503 0.25665 0.26005 0.26291 0.27550 0.28077 0.28586 0.29240 0.29409 0.30869 0.31592 0.31902 0.32159 0.32359 0.32570 0.32790 0.32839 0.33025 0.33211 0.33271 0.33448 0.33622 0.33700 0.33743 0.33974 0.34007 0.34075 0.34405 0.35020 0.35271 0.35588 0.35928 0.36110 0.36269 0.36795 0.37014 0.37508 0.40763 0.40990 0.41885 0.45055 0.46237 0.46293 0.48480 0.50105 0.50395 0.52005 0.59759 Angle between quadratic step and forces= 69.45 degrees. 1 2 0.00029216 0.00000004 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 3.32994 2.69127 1.83226 2.56943 2.75625 2.54809 2.50561 2.50072 2.56692 2.97654 2.96745 2.91973 2.92710 2.93060 2.07095 2.89921 2.90936 2.07515 2.89329 2.06291 2.07046 2.06326 2.06721 2.90188 2.90457 2.06711 2.06155 2.06322 2.85483 2.06285 2.06501 2.06727 2.05910 2.06866 2.06911 2.06687 2.06843 2.64244 2.64470 2.03927 2.63271 2.04979 2.63250 2.05115 2.62849 2.04587 2.62864 2.04591 2.03910 1.90086 2.10493 1.90556 2.26560 1.79425 1.79505 1.91787 1.96409 1.90254 1.85010 1.88894 1.93845 1.83000 2.01103 1.87871 2.00565 1.90054 1.83349 1.83007 2.00096 1.87526 1.99914 1.87314 1.87828 1.83589 1.96365 1.92052 1.97360 1.90954 1.86096 1.80853 1.96230 1.91295 1.97742 1.92670 1.87578 2.00310 1.92024 1.85610 1.92434 1.87219 1.88238 1.96555 1.86814 1.89061 1.92608 1.90891 1.90314 1.95978 1.92046 1.89471 1.89872 1.93041 1.85704 1.91767 1.94303 1.94643 1.88409 1.86950 1.90062 1.94787 1.93015 1.94781 1.87355 1.88027 1.88104 2.11952 2.10092 2.06234 1.92895 2.14550 2.20872 2.11844 2.08650 2.07825 2.11745 2.08818 2.07745 2.07787 2.10956 2.09575 2.07840 2.10828 2.09647 2.00092 2.12552 2.15675 2.08541 2.08594 2.11181 2.78020 -1.44575 0.71281 -3.03394 -0.00807 1.12905 -3.03438 -0.98453 -1.87011 0.24965 2.29950 0.01002 -3.13671 3.02189 -0.12485 0.00378 -3.13554 -0.00716 3.13981 0.00198 3.14126 2.22056 -0.00212 -2.04084 0.09386 -2.12881 2.11565 -1.98688 2.07363 0.03491 -1.77168 0.43576 2.52236 0.32516 2.53259 -1.66399 2.37303 -1.70271 0.38388 -1.18015 3.01658 0.92294 3.01760 0.93114 -1.16249 0.99355 -1.09290 3.09665 -0.48195 -2.63773 1.57309 1.74402 -0.41176 -2.48413 -2.48856 1.63884 -0.43352 1.25399 -2.84705 -0.81294 -0.87683 1.30531 -2.94377 -2.96504 -0.78290 1.25121 -0.62436 -2.76595 1.43220 -2.83292 1.30867 -0.77636 1.36628 -0.77531 -2.86034 2.96587 0.84827 -1.17751 -1.20014 2.96544 0.93967 0.88096 -1.23664 3.02077 0.69323 2.82478 -1.35374 2.84266 -1.30898 0.79569 -1.36922 0.76233 2.86699 -3.08686 -1.00060 1.12610 1.01634 3.10259 -1.05389 -1.02900 1.05725 -3.09923 -1.11355 3.08522 0.99140 1.11304 -0.97137 -3.06519 -3.13114 1.06764 -1.02618 1.55516 -1.55518 -2.59802 0.57483 -0.56434 2.60851 -3.10268 0.04141 0.00833 -3.13077 3.10306 -0.05423 -0.00828 3.11761 -0.00108 -3.13862 3.13803 0.00049 0.00099 3.13412 -3.12500 0.00813 -3.14121 -0.00654 -0.00364 3.13103 3.14125 0.00658 0.00806 -3.12660 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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-0.00016 -0.00014 -0.00015 -0.00016 -0.00023 -0.00023 -0.00024 0.00004 0.00010 0.00007 0.00008 0.00014 0.00012 0.00005 0.00011 0.00009 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 0.00009 0.00008 0.00009 0.00011 0.00010 0.00010 0.00006 0.00005 0.00005 0.00018 0.00018 0.00024 0.00024 0.00021 0.00021 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00007 -0.00002 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00008 0.00006 -0.00001 0.00002 -0.00003 -0.00006 -0.00002 0.00003 -0.00000 -0.00004 -0.00008 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00005 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00003 0.00005 0.00001 0.00004 0.00001 -0.00002 -0.00004 -0.00000 -0.00002 0.00009 0.00003 -0.00006 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00004 0.00000 -0.00004 -0.00002 0.00004 -0.00001 0.00005 -0.00002 -0.00004 0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 -0.00011 -0.00001 0.00007 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00003 0.00003 -0.00004 0.00001 0.00001 0.00006 -0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00011 0.00008 0.00010 -0.00018 0.00005 -0.00004 -0.00000 -0.00011 -0.00031 -0.00027 -0.00038 0.00005 0.00002 0.00029 0.00027 -0.00013 0.00000 -0.00012 -0.00009 0.00016 0.00003 -0.00017 -0.00018 -0.00021 -0.00012 -0.00012 -0.00016 -0.00020 -0.00020 -0.00023 0.00020 0.00017 0.00023 0.00015 0.00012 0.00019 0.00022 0.00019 0.00025 -0.00011 -0.00015 -0.00004 -0.00008 -0.00012 -0.00002 -0.00013 -0.00018 -0.00007 0.00005 0.00000 0.00004 0.00010 0.00005 0.00008 0.00005 0.00001 0.00004 -0.00003 -0.00002 -0.00001 -0.00006 -0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00013 -0.00019 -0.00017 -0.00020 -0.00026 -0.00023 -0.00012 -0.00019 -0.00016 -0.00014 -0.00015 -0.00016 -0.00014 -0.00015 -0.00016 -0.00023 -0.00023 -0.00024 0.00004 0.00010 0.00007 0.00008 0.00014 0.00012 0.00005 0.00011 0.00009 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 0.00009 0.00008 0.00009 0.00011 0.00010 0.00010 0.00006 0.00005 0.00005 0.00018 0.00018 0.00024 0.00024 0.00021 0.00021 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00007 -0.00002 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00002 3.33001 2.69133 1.83224 2.56946 2.75621 2.54802 2.50559 2.50075 2.56692 2.97650 2.96737 2.91968 2.92713 2.93059 2.07096 2.89921 2.90938 2.07517 2.89329 2.06292 2.07047 2.06326 2.06722 2.90187 2.90456 2.06712 2.06157 2.06323 2.85486 2.06285 2.06501 2.06728 2.05911 2.06866 2.06911 2.06688 2.06844 2.64244 2.64471 2.03928 2.63274 2.04980 2.63252 2.05116 2.62848 2.04586 2.62864 2.04590 2.03910 1.90085 2.10490 1.90557 2.26565 1.79423 1.79504 1.91785 1.96405 1.90252 1.85011 1.88897 1.93850 1.83000 2.01108 1.87872 2.00562 1.90050 1.83349 1.83005 2.00105 1.87529 1.99907 1.87311 1.87827 1.83586 1.96369 1.92052 1.97364 1.90955 1.86092 1.80851 1.96234 1.91293 1.97747 1.92669 1.87574 2.00311 1.92024 1.85613 1.92435 1.87215 1.88238 1.96557 1.86815 1.89063 1.92610 1.90894 1.90303 1.95978 1.92053 1.89469 1.89869 1.93041 1.85702 1.91768 1.94304 1.94648 1.88407 1.86947 1.90059 1.94790 1.93019 1.94783 1.87352 1.88024 1.88100 2.11955 2.10088 2.06235 1.92896 2.14555 2.20866 2.11843 2.08649 2.07826 2.11746 2.08815 2.07747 2.07786 2.10955 2.09577 2.07838 2.10828 2.09650 2.00093 2.12552 2.15673 2.08539 2.08592 2.11185 2.78030 -1.44568 0.71291 -3.03412 -0.00802 1.12900 -3.03438 -0.98463 -1.87042 0.24938 2.29913 0.01007 -3.13669 3.02218 -0.12458 0.00365 -3.13554 -0.00728 3.13971 0.00214 3.14129 2.22038 -0.00230 -2.04105 0.09374 -2.12894 2.11549 -1.98707 2.07343 0.03468 -1.77148 0.43593 2.52259 0.32531 2.53272 -1.66381 2.37325 -1.70253 0.38413 -1.18026 3.01643 0.92290 3.01752 0.93102 -1.16251 0.99342 -1.09308 3.09658 -0.48190 -2.63773 1.57313 1.74411 -0.41172 -2.48404 -2.48851 1.63885 -0.43348 1.25396 -2.84707 -0.81295 -0.87689 1.30527 -2.94380 -2.96503 -0.78287 1.25125 -0.62449 -2.76614 1.43204 -2.83312 1.30841 -0.77659 1.36616 -0.77549 -2.86050 2.96573 0.84812 -1.17766 -1.20028 2.96530 0.93951 0.88074 -1.23687 3.02053 0.69327 2.82488 -1.35366 2.84274 -1.30884 0.79581 -1.36917 0.76244 2.86708 -3.08688 -1.00063 1.12607 1.01630 3.10255 -1.05393 -1.02901 1.05724 -3.09924 -1.11347 3.08530 0.99149 1.11314 -0.97128 -3.06509 -3.13108 1.06768 -1.02613 1.55534 -1.55500 -2.59777 0.57508 -0.56413 2.60871 -3.10266 0.04142 0.00835 -3.13076 3.10304 -0.05430 -0.00830 3.11754 -0.00108 -3.13862 3.13804 0.00050 0.00100 3.13412 -3.12494 0.00818 -3.14122 -0.00656 -0.00366 3.13101 3.14126 0.00660 0.00808 -3.12658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001297 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.570782e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7621 1.4242 0.9696 1.3597 1.4585 1.3484 1.3259 1.3233 1.3584 1.5751 1.5703 1.5451 1.549 1.5508 1.0959 1.5342 1.5396 1.0981 1.5311 1.0916 1.0956 1.0918 1.0939 1.5356 1.537 1.0939 1.0909 1.0918 1.5107 1.0916 1.0928 1.094 1.0896 1.0947 1.0949 1.0937 1.0946 1.3983 1.3995 1.0791 1.3932 1.0847 1.3931 1.0854 1.3909 1.0826 1.391 1.0826 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.9111 120.6039 109.1803 129.8091 102.8028 102.849 109.886 112.534 109.0075 106.0031 108.2284 111.0651 104.8511 115.2236 107.642 114.9152 108.8932 105.0514 104.8553 114.6466 107.4445 114.5421 107.3232 107.6177 105.189 112.509 110.0378 113.079 109.4089 106.6253 103.621 112.4316 109.6037 113.2978 110.3919 107.4741 114.7691 110.0216 106.3466 110.2567 107.2686 107.8526 112.6177 107.0363 108.3238 110.3565 109.3725 109.042 112.2873 110.0342 108.5592 108.7888 110.6042 106.4003 109.8742 111.3271 111.522 107.9501 107.1145 108.8977 111.6047 110.5896 111.6012 107.3463 107.7315 107.7754 121.4397 120.3737 118.1633 110.5207 122.928 126.5506 121.3775 119.5476 119.0747 121.3211 119.6439 119.029 119.0535 120.8686 120.0775 119.0838 120.7955 120.1189 114.6442 121.783 123.5726 119.485 119.5158 120.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 159.2935 -82.8354 40.8412 -173.832 -0.4621 64.6896 -173.8573 -56.4093 -107.1492 14.3039 131.7519 0.5742 -179.7204 173.1413 -7.1533 0.2166 -179.6534 -0.4102 179.8976 0.1136 179.981 127.2285 -0.1216 -116.9316 5.378 -121.9721 121.2179 -113.8397 118.8103 2.0003 -101.5096 24.9672 144.5204 18.6302 145.107 -95.3398 135.9649 -97.5583 21.9949 -67.6176 172.8371 52.8807 172.8957 53.3505 -66.6059 56.9264 -62.6188 177.4248 -27.6135 -151.1308 90.1316 99.9249 -23.5924 -142.33 -142.5838 93.8989 -24.8387 71.8485 -163.124 -46.5782 -50.2388 74.7887 -168.6655 -169.8841 -44.8566 71.6893 -35.773 -158.4771 82.0593 -162.3144 74.9815 -44.4821 78.2822 -44.4219 -163.8855 169.9321 48.6024 -67.4662 -68.7629 169.9075 53.8389 50.4755 -70.8541 173.0773 39.7192 161.848 -77.5635 162.8723 -74.9989 45.5897 -78.4508 43.678 164.2666 -176.8638 -57.3302 64.521 58.232 177.7656 -60.3832 -58.9573 60.5762 -177.5725 -63.802 176.77 56.8031 63.7724 -55.6557 -175.6225 -179.4009 61.1711 -58.7958 89.1039 -89.1052 -148.8554 32.9354 -32.3345 149.4563 -177.7703 2.3726 0.4773 -179.3799 177.7924 -3.1069 -0.4746 178.6261 -0.0621 -179.8297 179.7957 0.0281 0.0569 179.5717 -179.0492 0.4656 -179.9778 -0.3746 -0.2083 179.395 179.9802 0.377 0.462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2122.3565394959 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 -0.0599807247 0.000000 8.872357 0.000000 8.362130 2.974746 0.000000 8.733574 2.905875 1.359685 0.000000 7.684527 4.771721 2.195528 2.259470 0.000000 8.312193 1.424158 2.499574 3.084046 4.451659 0.000000 9.113111 2.456680 3.847301 4.553292 5.890796 1.575117 0.000000 6.772110 2.491623 2.989600 3.639897 4.341454 1.570308 2.512100 0.000000 8.201140 3.534972 4.630483 5.481919 6.392890 2.476070 1.548953 2.409207 0.000000 6.878036 3.317387 4.434197 5.112844 5.845937 2.460680 2.446656 1.534198 1.531065 0.000000 10.200187 2.721171 4.938190 5.334019 7.024942 2.639681 1.550806 3.689501 2.613078 3.414026 0.000000 8.832455 2.418414 1.458544 2.448540 3.617963 1.545054 2.527983 2.568492 3.492919 3.700984 3.674341 0.000000 6.068987 2.821044 3.332650 3.490995 4.058814 2.617728 3.838022 1.539566 3.816897 2.585768 4.718673 3.496801 0.000000 9.854890 3.034261 5.723841 5.922780 7.615766 3.308662 2.599722 3.914337 3.084763 3.358597 1.535609 4.675229 4.590710 0.000000 11.299735 4.216329 6.116337 6.647252 8.263460 3.950620 2.529754 4.941838 3.231876 4.422159 1.537031 4.725217 6.126759 2.520902 0.000000 4.558930 4.325317 4.356579 4.612519 4.500449 3.946899 5.004097 2.533116 4.585138 3.170097 5.989944 4.678586 1.510713 5.759796 7.302025 0.000000 7.719749 4.173736 1.348389 2.207166 1.323325 3.532903 4.826107 3.513817 5.298700 4.956348 6.082620 2.542394 3.694542 6.821528 7.211635 4.282966 0.000000 4.023098 5.162344 5.666802 5.916368 5.894264 4.836031 5.611122 3.372576 4.915105 3.397750 6.438689 5.802901 2.537967 5.931531 7.665084 1.398321 5.650296 0.000000 4.023559 5.201794 4.391150 4.715532 3.917370 4.694038 5.857070 3.359474 5.467895 4.208369 7.014932 5.019396 2.525669 6.980764 8.293018 1.399515 3.890953 2.400265 0.000000 2.729933 6.527176 6.734675 7.034680 6.656142 6.112534 6.842041 4.587495 5.989640 4.529709 7.737401 6.962643 3.823337 7.230403 8.890848 2.434109 6.498017 1.393173 2.784635 0.000000 2.730420 6.558471 5.693022 6.050205 4.973478 5.999615 7.046711 4.577532 6.454713 5.170653 8.227080 6.318403 3.814803 8.120491 9.442064 2.434380 5.028779 2.784008 1.393061 2.421263 0.000000 8.313078 4.081379 2.098996 1.325912 1.358358 4.166087 5.685844 4.338642 6.422900 5.868480 6.574013 3.495171 3.889610 7.077667 7.902099 4.655541 2.096620 6.017638 4.407386 6.957137 5.609387 0.000000 1.762127 7.113035 6.730788 7.077153 6.254930 6.593929 7.463270 5.068260 6.667932 5.289584 8.530557 7.168699 4.306949 8.214476 9.696126 2.796804 6.222492 2.399527 2.399874 1.390934 1.391015 6.770668 0.000000 9.764738 3.141868 3.877959 4.740751 5.988550 2.174463 1.095901 3.237222 2.167850 3.317344 2.118651 2.428099 4.637373 3.480491 2.572171 5.767089 4.819198 6.479529 6.445311 7.653412 7.624036 5.879333 8.150044 0.000000 6.473625 3.324401 2.789040 3.737131 3.911107 2.169242 3.021841 1.098120 2.759644 2.136101 4.426069 2.530117 2.144649 4.864293 5.518329 2.676682 2.944102 3.648590 3.061001 4.643608 4.193322 4.242651 4.852875 3.445762 0.000000 8.756977 4.264883 5.683897 6.478980 7.475870 3.412318 2.210340 3.387858 1.091647 2.201413 2.694602 4.489988 4.671066 2.931092 2.910953 5.369477 6.388700 5.469691 6.346379 6.489084 7.249521 7.461422 7.298131 2.761290 3.806724 0.000000 8.134589 4.248227 4.661521 5.717790 6.317848 2.967264 2.182355 2.786704 1.095641 2.158583 3.460342 3.554696 4.280005 4.143577 3.844985 4.862176 5.124377 5.272495 5.507843 6.196637 6.399649 6.560191 6.693705 2.322147 2.692906 1.754004 0.000000 6.082690 4.336778 5.068445 5.822830 6.198832 3.422111 3.420511 2.196408 2.204216 1.091829 4.434572 4.480335 2.992821 4.311320 5.296295 3.035156 5.339220 2.991940 3.955846 3.876645 4.667122 6.407028 4.618693 4.163298 2.407199 2.684932 2.447326 0.000000 7.133319 3.273837 5.021690 5.460841 6.428996 2.870737 2.828278 2.162543 2.169792 1.093919 3.309467 4.323423 2.723796 2.771049 4.400788 3.380077 5.671140 3.347962 4.634793 4.564793 5.585458 6.259269 5.541314 3.860080 3.033393 2.468816 3.056248 1.762393 0.000000 10.728117 2.417209 4.685786 4.883147 6.793846 2.734316 2.134576 4.069221 3.503276 4.156215 1.093865 3.517593 4.929783 2.133521 2.142401 6.334431 5.948434 6.931998 7.296352 8.279756 8.589572 6.183189 9.010492 2.473326 4.805507 3.747805 4.269067 5.227830 4.045735 0.000000 8.752997 3.361018 2.061508 3.314760 3.925893 2.179442 2.701972 2.830144 3.341270 3.757004 4.069921 1.090924 3.995487 5.174371 4.871896 4.942235 2.654101 6.020705 5.144860 7.060902 6.323684 4.148439 7.177291 2.325519 2.426052 4.343286 3.066786 4.363712 4.583840 4.115615 0.000000 9.905298 2.611886 2.078626 2.705873 4.218003 2.167569 2.799119 3.511797 4.072678 4.507555 3.591023 1.091807 4.384421 4.764326 4.507538 5.670228 3.267955 6.773131 6.051481 7.980636 7.372367 3.886547 8.227350 2.470476 3.599052 4.943747 4.198868 5.380527 5.011185 3.166354 1.777460 0.000000 6.510171 2.778820 2.698442 2.585435 3.169199 2.783795 4.255212 2.171029 4.538053 3.510575 5.127338 3.263482 1.091611 5.163934 6.579526 2.129827 3.040327 3.364297 2.652543 4.530106 4.024845 2.846542 4.777530 4.914335 2.546985 5.470579 4.928413 3.985152 3.701643 5.119379 3.906150 4.076596 0.000000 6.551663 2.664347 4.047385 3.967062 4.908227 2.905142 3.958439 2.152980 4.016827 2.772796 4.490310 4.061178 1.092756 4.048471 5.950043 2.153663 4.617834 2.701126 3.377362 4.073824 4.554118 4.492663 4.816443 4.901255 3.041117 4.697908 4.709223 3.308846 2.464297 4.679715 4.696550 4.787596 1.749095 0.000000 8.829247 0.969588 2.514360 2.083264 4.088515 1.965551 3.278553 2.844242 4.326091 3.967469 3.648827 2.443925 2.817102 3.968823 5.109807 4.297552 3.700542 5.297285 4.998882 6.623578 6.385102 3.235094 7.073459 3.819873 3.522238 5.142448 4.923134 4.898146 3.988094 3.209277 3.494988 2.622957 2.403736 2.778003 0.000000 10.818876 3.751787 6.565355 6.636663 8.477612 4.248963 3.531819 4.967121 4.115793 4.441868 2.167255 5.525140 5.537547 1.093950 2.743648 6.731040 7.732608 6.855918 7.976835 8.152820 9.123437 7.827532 9.186585 4.275086 5.930956 3.834437 5.147945 5.368429 3.784418 2.454384 6.080938 5.453946 6.042796 4.891033 4.620674 0.000000 9.220348 2.440641 5.275741 5.304731 6.997984 3.006904 2.852169 3.458386 3.353472 3.158952 2.182312 4.458320 3.810111 1.089631 3.479385 5.017375 6.348474 5.223034 6.270474 6.567329 7.434446 6.382679 7.547113 3.853209 4.511526 3.463696 4.422725 4.125414 2.435674 2.484341 5.103965 4.653203 4.344029 3.125434 3.284376 1.765998 0.000000 9.498059 3.807397 6.280027 6.617875 8.100800 3.789697 2.911766 4.040327 2.822310 3.080375 2.188566 5.210681 4.783855 1.094687 2.786162 5.731128 7.251423 5.688013 6.988599 6.886633 8.003393 7.701092 7.944457 3.808346 4.929931 2.363398 3.873418 3.848668 2.426997 3.061048 5.542036 5.450583 5.537684 4.277913 4.748921 1.760651 1.777156 0.000000 11.021493 4.826148 6.621260 7.272829 8.702368 4.357837 2.820683 5.052305 2.959995 4.233122 2.191036 5.224081 6.305524 2.815234 1.094924 7.313092 7.597248 7.525185 8.320303 8.658086 9.363173 8.466343 9.500940 2.928370 5.567015 2.318591 3.500146 4.942783 4.239997 3.068909 5.208963 5.188305 6.903589 6.159572 5.758113 3.147557 3.822077 2.636665 0.000000 12.133984 4.773490 6.931535 7.313782 9.082730 4.777351 3.487948 5.811116 4.217168 5.279368 2.177415 5.589155 6.863848 2.734648 1.093741 8.083658 8.097159 8.386206 9.144456 9.638813 10.310795 8.601516 10.519357 3.591739 6.479951 3.798249 4.904050 6.170376 5.082425 2.489665 5.844868 5.261518 7.295564 6.548480 5.649181 2.502108 3.738484 3.080600 1.763300 0.000000 11.756397 4.553043 5.996721 6.623027 8.176788 4.144746 2.764158 5.275805 3.615499 4.946576 2.190721 4.561470 6.560777 3.484812 1.094567 7.754703 7.066420 8.256882 8.611779 9.466887 9.780491 7.879292 10.154214 2.347734 5.684559 3.467043 3.967734 5.799401 5.123414 2.489775 4.583577 4.196113 6.902026 6.529244 5.350049 3.736788 4.336843 3.813003 1.768315 1.767854 0.000000 7.527113 4.806429 2.136496 3.235509 2.148632 3.886610 4.948501 3.695028 5.196088 4.963345 6.351263 2.879559 4.129726 7.164374 7.337503 4.499253 1.079136 5.786533 3.984048 6.504390 4.953733 3.153675 6.136112 4.827677 2.854266 6.274021 4.806483 5.189006 5.827483 6.358506 2.557137 3.678766 3.704286 5.140447 4.500000 8.133019 6.800880 7.470322 7.602127 8.301899 7.131166 0.000000 4.871435 4.956814 6.025650 6.219485 6.552097 4.772571 5.359384 3.451793 4.651538 3.145264 5.963263 5.963605 2.743426 5.243253 7.159308 2.151245 6.230172 1.084703 3.386579 2.141547 3.868667 6.507713 3.379425 6.327458 3.990847 5.039468 5.194376 2.864482 2.770442 6.508529 6.254995 6.849674 3.697253 2.509075 5.234818 6.097913 4.544310 4.927948 6.990875 7.788387 7.863642 6.424705 0.000000 4.871896 5.032346 3.662769 3.983887 2.876616 4.517878 5.817745 3.435615 5.655871 4.579888 7.034953 4.524686 2.724803 7.194204 8.322980 2.153942 2.975564 3.387617 1.085422 3.869901 2.141547 3.512853 3.379994 6.272827 2.990092 6.634398 5.623997 4.499284 5.106980 7.189433 4.661908 5.517523 2.452306 3.692955 4.681983 8.182041 6.495732 7.335791 8.456419 9.193363 8.524054 3.140632 4.289159 0.000000 2.863760 7.274375 7.728774 8.019415 7.730533 6.898921 7.481878 5.393665 6.519022 5.087200 8.266271 7.861287 4.695415 7.613817 9.348337 3.416470 7.548263 2.158871 3.867226 1.082626 3.399318 7.991970 2.148526 8.337221 5.527236 6.865448 6.769805 4.364436 4.985764 8.878484 7.951282 8.859875 5.475541 4.779602 7.447611 8.479232 6.993040 7.154755 9.030285 10.043913 9.999453 7.537270 2.475819 4.952434 0.000000 2.865311 7.323806 6.066776 6.440828 5.009370 6.721568 7.812168 5.379387 7.264440 6.075117 9.065893 6.830343 4.682746 9.065228 10.262212 3.416551 5.194454 3.866601 2.158023 3.399589 1.082647 5.818821 2.149055 8.290732 4.849252 8.103485 7.098574 5.570421 6.573996 9.385691 6.764819 7.871713 4.724081 5.493315 7.068444 10.079797 8.390878 8.980864 10.202026 11.164442 10.521735 5.034993 4.951225 2.474139 4.288749 0.000000 8.666383 4.700824 3.138787 2.104639 2.151870 5.023265 6.562802 5.179034 7.331733 6.684859 7.316512 4.478315 4.492780 7.699330 8.693439 5.185638 3.138837 6.486553 4.921471 7.383097 6.041237 1.079043 7.179004 6.817150 5.184001 8.342042 7.544992 7.224562 6.958726 6.850399 5.199296 4.770736 3.402355 4.945837 3.774126 8.372885 6.919620 8.369490 9.302562 9.316967 8.716324 4.166694 6.966198 4.072351 8.394967 6.208540 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419455 0.1398503 0.1082912 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.20D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 667 668 668 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37575270999 -1400.37575271 1 1.395145218564e+03 -7.523340294642e+03 2.605522764597e+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. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 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 79.14% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 2.50D+02 7.51D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 6.11D+01 1.86D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 5.84D-01 7.44D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 2.69D-03 3.87D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 6.07D-06 2.63D-04. 121 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 9.94D-09 8.88D-06. 32 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 1.32D-11 2.43D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.39D-14 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 861 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.635 -9.484 236.827 11.004 -2.659 187.405 395.833 -9.039 355.939 30.542 -10.054 317.599 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT144067.200S Thu Sep 2 08:50:33 2021 1.19057753e+00 -1.69956635e-01 -7.47602582e-01 2.98634650e+02 -9.48426035e+00 2.36827092e+02 1.10038063e+01 -2.65893190e+00 1.87404642e+02 -5.6262 -2.9391 -1.5423 0.0009 0.0016 0.0017 22.1285 25.5996 42.5381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF37/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSR CONF37 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 2122.3565394959 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 -0.0599807247 0.000000 8.872357 0.000000 8.362130 2.974746 0.000000 8.733574 2.905875 1.359685 0.000000 7.684527 4.771721 2.195528 2.259470 0.000000 8.312193 1.424158 2.499574 3.084046 4.451659 0.000000 9.113111 2.456680 3.847301 4.553292 5.890796 1.575117 0.000000 6.772110 2.491623 2.989600 3.639897 4.341454 1.570308 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7.077153 6.254930 6.593929 7.463270 5.068260 6.667932 5.289584 8.530557 7.168699 4.306949 8.214476 9.696126 2.796804 6.222492 2.399527 2.399874 1.390934 1.391015 6.770668 0.000000 9.764738 3.141868 3.877959 4.740751 5.988550 2.174463 1.095901 3.237222 2.167850 3.317344 2.118651 2.428099 4.637373 3.480491 2.572171 5.767089 4.819198 6.479529 6.445311 7.653412 7.624036 5.879333 8.150044 0.000000 6.473625 3.324401 2.789040 3.737131 3.911107 2.169242 3.021841 1.098120 2.759644 2.136101 4.426069 2.530117 2.144649 4.864293 5.518329 2.676682 2.944102 3.648590 3.061001 4.643608 4.193322 4.242651 4.852875 3.445762 0.000000 8.756977 4.264883 5.683897 6.478980 7.475870 3.412318 2.210340 3.387858 1.091647 2.201413 2.694602 4.489988 4.671066 2.931092 2.910953 5.369477 6.388700 5.469691 6.346379 6.489084 7.249521 7.461422 7.298131 2.761290 3.806724 0.000000 8.134589 4.248227 4.661521 5.717790 6.317848 2.967264 2.182355 2.786704 1.095641 2.158583 3.460342 3.554696 4.280005 4.143577 3.844985 4.862176 5.124377 5.272495 5.507843 6.196637 6.399649 6.560191 6.693705 2.322147 2.692906 1.754004 0.000000 6.082690 4.336778 5.068445 5.822830 6.198832 3.422111 3.420511 2.196408 2.204216 1.091829 4.434572 4.480335 2.992821 4.311320 5.296295 3.035156 5.339220 2.991940 3.955846 3.876645 4.667122 6.407028 4.618693 4.163298 2.407199 2.684932 2.447326 0.000000 7.133319 3.273837 5.021690 5.460841 6.428996 2.870737 2.828278 2.162543 2.169792 1.093919 3.309467 4.323423 2.723796 2.771049 4.400788 3.380077 5.671140 3.347962 4.634793 4.564793 5.585458 6.259269 5.541314 3.860080 3.033393 2.468816 3.056248 1.762393 0.000000 10.728117 2.417209 4.685786 4.883147 6.793846 2.734316 2.134576 4.069221 3.503276 4.156215 1.093865 3.517593 4.929783 2.133521 2.142401 6.334431 5.948434 6.931998 7.296352 8.279756 8.589572 6.183189 9.010492 2.473326 4.805507 3.747805 4.269067 5.227830 4.045735 0.000000 8.752997 3.361018 2.061508 3.314760 3.925893 2.179442 2.701972 2.830144 3.341270 3.757004 4.069921 1.090924 3.995487 5.174371 4.871896 4.942235 2.654101 6.020705 5.144860 7.060902 6.323684 4.148439 7.177291 2.325519 2.426052 4.343286 3.066786 4.363712 4.583840 4.115615 0.000000 9.905298 2.611886 2.078626 2.705873 4.218003 2.167569 2.799119 3.511797 4.072678 4.507555 3.591023 1.091807 4.384421 4.764326 4.507538 5.670228 3.267955 6.773131 6.051481 7.980636 7.372367 3.886547 8.227350 2.470476 3.599052 4.943747 4.198868 5.380527 5.011185 3.166354 1.777460 0.000000 6.510171 2.778820 2.698442 2.585435 3.169199 2.783795 4.255212 2.171029 4.538053 3.510575 5.127338 3.263482 1.091611 5.163934 6.579526 2.129827 3.040327 3.364297 2.652543 4.530106 4.024845 2.846542 4.777530 4.914335 2.546985 5.470579 4.928413 3.985152 3.701643 5.119379 3.906150 4.076596 0.000000 6.551663 2.664347 4.047385 3.967062 4.908227 2.905142 3.958439 2.152980 4.016827 2.772796 4.490310 4.061178 1.092756 4.048471 5.950043 2.153663 4.617834 2.701126 3.377362 4.073824 4.554118 4.492663 4.816443 4.901255 3.041117 4.697908 4.709223 3.308846 2.464297 4.679715 4.696550 4.787596 1.749095 0.000000 8.829247 0.969588 2.514360 2.083264 4.088515 1.965551 3.278553 2.844242 4.326091 3.967469 3.648827 2.443925 2.817102 3.968823 5.109807 4.297552 3.700542 5.297285 4.998882 6.623578 6.385102 3.235094 7.073459 3.819873 3.522238 5.142448 4.923134 4.898146 3.988094 3.209277 3.494988 2.622957 2.403736 2.778003 0.000000 10.818876 3.751787 6.565355 6.636663 8.477612 4.248963 3.531819 4.967121 4.115793 4.441868 2.167255 5.525140 5.537547 1.093950 2.743648 6.731040 7.732608 6.855918 7.976835 8.152820 9.123437 7.827532 9.186585 4.275086 5.930956 3.834437 5.147945 5.368429 3.784418 2.454384 6.080938 5.453946 6.042796 4.891033 4.620674 0.000000 9.220348 2.440641 5.275741 5.304731 6.997984 3.006904 2.852169 3.458386 3.353472 3.158952 2.182312 4.458320 3.810111 1.089631 3.479385 5.017375 6.348474 5.223034 6.270474 6.567329 7.434446 6.382679 7.547113 3.853209 4.511526 3.463696 4.422725 4.125414 2.435674 2.484341 5.103965 4.653203 4.344029 3.125434 3.284376 1.765998 0.000000 9.498059 3.807397 6.280027 6.617875 8.100800 3.789697 2.911766 4.040327 2.822310 3.080375 2.188566 5.210681 4.783855 1.094687 2.786162 5.731128 7.251423 5.688013 6.988599 6.886633 8.003393 7.701092 7.944457 3.808346 4.929931 2.363398 3.873418 3.848668 2.426997 3.061048 5.542036 5.450583 5.537684 4.277913 4.748921 1.760651 1.777156 0.000000 11.021493 4.826148 6.621260 7.272829 8.702368 4.357837 2.820683 5.052305 2.959995 4.233122 2.191036 5.224081 6.305524 2.815234 1.094924 7.313092 7.597248 7.525185 8.320303 8.658086 9.363173 8.466343 9.500940 2.928370 5.567015 2.318591 3.500146 4.942783 4.239997 3.068909 5.208963 5.188305 6.903589 6.159572 5.758113 3.147557 3.822077 2.636665 0.000000 12.133984 4.773490 6.931535 7.313782 9.082730 4.777351 3.487948 5.811116 4.217168 5.279368 2.177415 5.589155 6.863848 2.734648 1.093741 8.083658 8.097159 8.386206 9.144456 9.638813 10.310795 8.601516 10.519357 3.591739 6.479951 3.798249 4.904050 6.170376 5.082425 2.489665 5.844868 5.261518 7.295564 6.548480 5.649181 2.502108 3.738484 3.080600 1.763300 0.000000 11.756397 4.553043 5.996721 6.623027 8.176788 4.144746 2.764158 5.275805 3.615499 4.946576 2.190721 4.561470 6.560777 3.484812 1.094567 7.754703 7.066420 8.256882 8.611779 9.466887 9.780491 7.879292 10.154214 2.347734 5.684559 3.467043 3.967734 5.799401 5.123414 2.489775 4.583577 4.196113 6.902026 6.529244 5.350049 3.736788 4.336843 3.813003 1.768315 1.767854 0.000000 7.527113 4.806429 2.136496 3.235509 2.148632 3.886610 4.948501 3.695028 5.196088 4.963345 6.351263 2.879559 4.129726 7.164374 7.337503 4.499253 1.079136 5.786533 3.984048 6.504390 4.953733 3.153675 6.136112 4.827677 2.854266 6.274021 4.806483 5.189006 5.827483 6.358506 2.557137 3.678766 3.704286 5.140447 4.500000 8.133019 6.800880 7.470322 7.602127 8.301899 7.131166 0.000000 4.871435 4.956814 6.025650 6.219485 6.552097 4.772571 5.359384 3.451793 4.651538 3.145264 5.963263 5.963605 2.743426 5.243253 7.159308 2.151245 6.230172 1.084703 3.386579 2.141547 3.868667 6.507713 3.379425 6.327458 3.990847 5.039468 5.194376 2.864482 2.770442 6.508529 6.254995 6.849674 3.697253 2.509075 5.234818 6.097913 4.544310 4.927948 6.990875 7.788387 7.863642 6.424705 0.000000 4.871896 5.032346 3.662769 3.983887 2.876616 4.517878 5.817745 3.435615 5.655871 4.579888 7.034953 4.524686 2.724803 7.194204 8.322980 2.153942 2.975564 3.387617 1.085422 3.869901 2.141547 3.512853 3.379994 6.272827 2.990092 6.634398 5.623997 4.499284 5.106980 7.189433 4.661908 5.517523 2.452306 3.692955 4.681983 8.182041 6.495732 7.335791 8.456419 9.193363 8.524054 3.140632 4.289159 0.000000 2.863760 7.274375 7.728774 8.019415 7.730533 6.898921 7.481878 5.393665 6.519022 5.087200 8.266271 7.861287 4.695415 7.613817 9.348337 3.416470 7.548263 2.158871 3.867226 1.082626 3.399318 7.991970 2.148526 8.337221 5.527236 6.865448 6.769805 4.364436 4.985764 8.878484 7.951282 8.859875 5.475541 4.779602 7.447611 8.479232 6.993040 7.154755 9.030285 10.043913 9.999453 7.537270 2.475819 4.952434 0.000000 2.865311 7.323806 6.066776 6.440828 5.009370 6.721568 7.812168 5.379387 7.264440 6.075117 9.065893 6.830343 4.682746 9.065228 10.262212 3.416551 5.194454 3.866601 2.158023 3.399589 1.082647 5.818821 2.149055 8.290732 4.849252 8.103485 7.098574 5.570421 6.573996 9.385691 6.764819 7.871713 4.724081 5.493315 7.068444 10.079797 8.390878 8.980864 10.202026 11.164442 10.521735 5.034993 4.951225 2.474139 4.288749 0.000000 8.666383 4.700824 3.138787 2.104639 2.151870 5.023265 6.562802 5.179034 7.331733 6.684859 7.316512 4.478315 4.492780 7.699330 8.693439 5.185638 3.138837 6.486553 4.921471 7.383097 6.041237 1.079043 7.179004 6.817150 5.184001 8.342042 7.544992 7.224562 6.958726 6.850399 5.199296 4.770736 3.402355 4.945837 3.774126 8.372885 6.919620 8.369490 9.302562 9.316967 8.716324 4.166694 6.966198 4.072351 8.394967 6.208540 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419455 0.1398503 0.1082912 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.20D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 667 668 669 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37575270987 -1400.37575271 1 1.395145219465e+03 -7.523340293862e+03 2.605522762916e+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. PT946.200S Thu Sep 2 08:51:20 2021 GINC-CIBELES2-325 PAULAPLA 02-Sep-2021 0 Wavefunction ipconazole_RSR CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3757527 RMSD=2.065e-09 Dipole=-1.2650333,-0.1509046,-0.6182137 Quadrupole=-6.4764247,0.0881396,6.3882851,-3.0555389,5.4805691,2.9539671 PG=C01 [X(C18H24Cl1N3O1)] 0 5.1592040023 3.2592502605 -0.630048845 0 -2.1135777086 -1.4227414341 1.345884843 0 -0.598563039 -2.8021586452 -0.8107452257 0 -0.3186052036 -3.473648999 0.3379359361 0 1.4797131756 -3.4752384384 -1.0300017227 0 -2.002538156 -0.9092785811 0.0221584098 0 -3.3050241925 -0.1065187604 -0.3521408638 0 -0.8111793932 0.1018656225 -0.1331409847 0 -2.7953609618 1.273971413 -0.8356138399 0 -1.4664092298 1.4888467186 -0.1063149237 0 -4.3886965657 -0.0514466368 0.755839283 0 -1.861656582 -2.0893452504 -0.9651538038 0 0.3280732374 -0.0869807064 0.8850460861 0 -4.0385454148 0.8424261318 1.9543723772 0 -5.7373714721 0.3719283577 0.1522713966 0 1.5448371998 0.7406936241 0.5434384254 0 0.4905571923 -2.8108771553 -1.6056620345 0 1.692163395 2.0493814649 1.0134735332 0 2.5425019937 0.2218106974 -0.2896687275 0 2.792554203 2.8274209204 0.6603100181 0 3.6502723616 0.9837863306 -0.6541649577 0 0.9369009721 -3.8585848948 0.1547078501 0 3.7623786757 2.285426144 -0.1765774132 0 -3.783173499 -0.6224575581 -1.1924861668 0 -0.3874235742 -0.0402300416 -1.136190168 0 -3.5169901995 2.0727782582 -0.6543652036 0 -2.6179341339 1.2511256606 -1.9165520896 0 -0.8396370877 2.2547042251 -0.5675182235 0 -1.6447321605 1.7905412225 0.9299472577 0 -4.4957959244 -1.072720881 1.1327604702 0 -1.902076768 -1.7299257639 -1.9943768336 0 -2.6771663779 -2.796857286 -0.8026308828 0 0.6191428219 -1.1381151785 0.9298695735 0 -0.0466933544 0.1720154711 1.8783164336 0 -1.4932273235 -2.1606236161 1.4497893185 0 -4.8283163084 0.7792691949 2.7086934743 0 -3.1036226005 0.532319658 2.4202575803 0 -3.9567477282 1.8938520846 1.660855878 0 -5.6956912868 1.3873283095 -0.2552633285 0 -6.5212337753 0.3585666133 0.9149313536 0 -6.0457127355 -0.2991291217 -0.6556173931 0 0.5138067872 -2.3352613181 -2.5740538074 0 0.9373331656 2.470546143 1.6687840237 0 2.463672674 -0.7989610488 -0.6501580497 0 2.8997123968 3.838859659 1.03123738 0 4.4205150372 0.5714883083 -1.2935879377 0 1.4695779978 -4.4323098601 0.8972903998 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF37/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RSR CONF37 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 2122.3565394959 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 -0.0599807247 0.000000 8.872357 0.000000 8.362130 2.974746 0.000000 8.733574 2.905875 1.359685 0.000000 7.684527 4.771721 2.195528 2.259470 0.000000 8.312193 1.424158 2.499574 3.084046 4.451659 0.000000 9.113111 2.456680 3.847301 4.553292 5.890796 1.575117 0.000000 6.772110 2.491623 2.989600 3.639897 4.341454 1.570308 2.512100 0.000000 8.201140 3.534972 4.630483 5.481919 6.392890 2.476070 1.548953 2.409207 0.000000 6.878036 3.317387 4.434197 5.112844 5.845937 2.460680 2.446656 1.534198 1.531065 0.000000 10.200187 2.721171 4.938190 5.334019 7.024942 2.639681 1.550806 3.689501 2.613078 3.414026 0.000000 8.832455 2.418414 1.458544 2.448540 3.617963 1.545054 2.527983 2.568492 3.492919 3.700984 3.674341 0.000000 6.068987 2.821044 3.332650 3.490995 4.058814 2.617728 3.838022 1.539566 3.816897 2.585768 4.718673 3.496801 0.000000 9.854890 3.034261 5.723841 5.922780 7.615766 3.308662 2.599722 3.914337 3.084763 3.358597 1.535609 4.675229 4.590710 0.000000 11.299735 4.216329 6.116337 6.647252 8.263460 3.950620 2.529754 4.941838 3.231876 4.422159 1.537031 4.725217 6.126759 2.520902 0.000000 4.558930 4.325317 4.356579 4.612519 4.500449 3.946899 5.004097 2.533116 4.585138 3.170097 5.989944 4.678586 1.510713 5.759796 7.302025 0.000000 7.719749 4.173736 1.348389 2.207166 1.323325 3.532903 4.826107 3.513817 5.298700 4.956348 6.082620 2.542394 3.694542 6.821528 7.211635 4.282966 0.000000 4.023098 5.162344 5.666802 5.916368 5.894264 4.836031 5.611122 3.372576 4.915105 3.397750 6.438689 5.802901 2.537967 5.931531 7.665084 1.398321 5.650296 0.000000 4.023559 5.201794 4.391150 4.715532 3.917370 4.694038 5.857070 3.359474 5.467895 4.208369 7.014932 5.019396 2.525669 6.980764 8.293018 1.399515 3.890953 2.400265 0.000000 2.729933 6.527176 6.734675 7.034680 6.656142 6.112534 6.842041 4.587495 5.989640 4.529709 7.737401 6.962643 3.823337 7.230403 8.890848 2.434109 6.498017 1.393173 2.784635 0.000000 2.730420 6.558471 5.693022 6.050205 4.973478 5.999615 7.046711 4.577532 6.454713 5.170653 8.227080 6.318403 3.814803 8.120491 9.442064 2.434380 5.028779 2.784008 1.393061 2.421263 0.000000 8.313078 4.081379 2.098996 1.325912 1.358358 4.166087 5.685844 4.338642 6.422900 5.868480 6.574013 3.495171 3.889610 7.077667 7.902099 4.655541 2.096620 6.017638 4.407386 6.957137 5.609387 0.000000 1.762127 7.113035 6.730788 7.077153 6.254930 6.593929 7.463270 5.068260 6.667932 5.289584 8.530557 7.168699 4.306949 8.214476 9.696126 2.796804 6.222492 2.399527 2.399874 1.390934 1.391015 6.770668 0.000000 9.764738 3.141868 3.877959 4.740751 5.988550 2.174463 1.095901 3.237222 2.167850 3.317344 2.118651 2.428099 4.637373 3.480491 2.572171 5.767089 4.819198 6.479529 6.445311 7.653412 7.624036 5.879333 8.150044 0.000000 6.473625 3.324401 2.789040 3.737131 3.911107 2.169242 3.021841 1.098120 2.759644 2.136101 4.426069 2.530117 2.144649 4.864293 5.518329 2.676682 2.944102 3.648590 3.061001 4.643608 4.193322 4.242651 4.852875 3.445762 0.000000 8.756977 4.264883 5.683897 6.478980 7.475870 3.412318 2.210340 3.387858 1.091647 2.201413 2.694602 4.489988 4.671066 2.931092 2.910953 5.369477 6.388700 5.469691 6.346379 6.489084 7.249521 7.461422 7.298131 2.761290 3.806724 0.000000 8.134589 4.248227 4.661521 5.717790 6.317848 2.967264 2.182355 2.786704 1.095641 2.158583 3.460342 3.554696 4.280005 4.143577 3.844985 4.862176 5.124377 5.272495 5.507843 6.196637 6.399649 6.560191 6.693705 2.322147 2.692906 1.754004 0.000000 6.082690 4.336778 5.068445 5.822830 6.198832 3.422111 3.420511 2.196408 2.204216 1.091829 4.434572 4.480335 2.992821 4.311320 5.296295 3.035156 5.339220 2.991940 3.955846 3.876645 4.667122 6.407028 4.618693 4.163298 2.407199 2.684932 2.447326 0.000000 7.133319 3.273837 5.021690 5.460841 6.428996 2.870737 2.828278 2.162543 2.169792 1.093919 3.309467 4.323423 2.723796 2.771049 4.400788 3.380077 5.671140 3.347962 4.634793 4.564793 5.585458 6.259269 5.541314 3.860080 3.033393 2.468816 3.056248 1.762393 0.000000 10.728117 2.417209 4.685786 4.883147 6.793846 2.734316 2.134576 4.069221 3.503276 4.156215 1.093865 3.517593 4.929783 2.133521 2.142401 6.334431 5.948434 6.931998 7.296352 8.279756 8.589572 6.183189 9.010492 2.473326 4.805507 3.747805 4.269067 5.227830 4.045735 0.000000 8.752997 3.361018 2.061508 3.314760 3.925893 2.179442 2.701972 2.830144 3.341270 3.757004 4.069921 1.090924 3.995487 5.174371 4.871896 4.942235 2.654101 6.020705 5.144860 7.060902 6.323684 4.148439 7.177291 2.325519 2.426052 4.343286 3.066786 4.363712 4.583840 4.115615 0.000000 9.905298 2.611886 2.078626 2.705873 4.218003 2.167569 2.799119 3.511797 4.072678 4.507555 3.591023 1.091807 4.384421 4.764326 4.507538 5.670228 3.267955 6.773131 6.051481 7.980636 7.372367 3.886547 8.227350 2.470476 3.599052 4.943747 4.198868 5.380527 5.011185 3.166354 1.777460 0.000000 6.510171 2.778820 2.698442 2.585435 3.169199 2.783795 4.255212 2.171029 4.538053 3.510575 5.127338 3.263482 1.091611 5.163934 6.579526 2.129827 3.040327 3.364297 2.652543 4.530106 4.024845 2.846542 4.777530 4.914335 2.546985 5.470579 4.928413 3.985152 3.701643 5.119379 3.906150 4.076596 0.000000 6.551663 2.664347 4.047385 3.967062 4.908227 2.905142 3.958439 2.152980 4.016827 2.772796 4.490310 4.061178 1.092756 4.048471 5.950043 2.153663 4.617834 2.701126 3.377362 4.073824 4.554118 4.492663 4.816443 4.901255 3.041117 4.697908 4.709223 3.308846 2.464297 4.679715 4.696550 4.787596 1.749095 0.000000 8.829247 0.969588 2.514360 2.083264 4.088515 1.965551 3.278553 2.844242 4.326091 3.967469 3.648827 2.443925 2.817102 3.968823 5.109807 4.297552 3.700542 5.297285 4.998882 6.623578 6.385102 3.235094 7.073459 3.819873 3.522238 5.142448 4.923134 4.898146 3.988094 3.209277 3.494988 2.622957 2.403736 2.778003 0.000000 10.818876 3.751787 6.565355 6.636663 8.477612 4.248963 3.531819 4.967121 4.115793 4.441868 2.167255 5.525140 5.537547 1.093950 2.743648 6.731040 7.732608 6.855918 7.976835 8.152820 9.123437 7.827532 9.186585 4.275086 5.930956 3.834437 5.147945 5.368429 3.784418 2.454384 6.080938 5.453946 6.042796 4.891033 4.620674 0.000000 9.220348 2.440641 5.275741 5.304731 6.997984 3.006904 2.852169 3.458386 3.353472 3.158952 2.182312 4.458320 3.810111 1.089631 3.479385 5.017375 6.348474 5.223034 6.270474 6.567329 7.434446 6.382679 7.547113 3.853209 4.511526 3.463696 4.422725 4.125414 2.435674 2.484341 5.103965 4.653203 4.344029 3.125434 3.284376 1.765998 0.000000 9.498059 3.807397 6.280027 6.617875 8.100800 3.789697 2.911766 4.040327 2.822310 3.080375 2.188566 5.210681 4.783855 1.094687 2.786162 5.731128 7.251423 5.688013 6.988599 6.886633 8.003393 7.701092 7.944457 3.808346 4.929931 2.363398 3.873418 3.848668 2.426997 3.061048 5.542036 5.450583 5.537684 4.277913 4.748921 1.760651 1.777156 0.000000 11.021493 4.826148 6.621260 7.272829 8.702368 4.357837 2.820683 5.052305 2.959995 4.233122 2.191036 5.224081 6.305524 2.815234 1.094924 7.313092 7.597248 7.525185 8.320303 8.658086 9.363173 8.466343 9.500940 2.928370 5.567015 2.318591 3.500146 4.942783 4.239997 3.068909 5.208963 5.188305 6.903589 6.159572 5.758113 3.147557 3.822077 2.636665 0.000000 12.133984 4.773490 6.931535 7.313782 9.082730 4.777351 3.487948 5.811116 4.217168 5.279368 2.177415 5.589155 6.863848 2.734648 1.093741 8.083658 8.097159 8.386206 9.144456 9.638813 10.310795 8.601516 10.519357 3.591739 6.479951 3.798249 4.904050 6.170376 5.082425 2.489665 5.844868 5.261518 7.295564 6.548480 5.649181 2.502108 3.738484 3.080600 1.763300 0.000000 11.756397 4.553043 5.996721 6.623027 8.176788 4.144746 2.764158 5.275805 3.615499 4.946576 2.190721 4.561470 6.560777 3.484812 1.094567 7.754703 7.066420 8.256882 8.611779 9.466887 9.780491 7.879292 10.154214 2.347734 5.684559 3.467043 3.967734 5.799401 5.123414 2.489775 4.583577 4.196113 6.902026 6.529244 5.350049 3.736788 4.336843 3.813003 1.768315 1.767854 0.000000 7.527113 4.806429 2.136496 3.235509 2.148632 3.886610 4.948501 3.695028 5.196088 4.963345 6.351263 2.879559 4.129726 7.164374 7.337503 4.499253 1.079136 5.786533 3.984048 6.504390 4.953733 3.153675 6.136112 4.827677 2.854266 6.274021 4.806483 5.189006 5.827483 6.358506 2.557137 3.678766 3.704286 5.140447 4.500000 8.133019 6.800880 7.470322 7.602127 8.301899 7.131166 0.000000 4.871435 4.956814 6.025650 6.219485 6.552097 4.772571 5.359384 3.451793 4.651538 3.145264 5.963263 5.963605 2.743426 5.243253 7.159308 2.151245 6.230172 1.084703 3.386579 2.141547 3.868667 6.507713 3.379425 6.327458 3.990847 5.039468 5.194376 2.864482 2.770442 6.508529 6.254995 6.849674 3.697253 2.509075 5.234818 6.097913 4.544310 4.927948 6.990875 7.788387 7.863642 6.424705 0.000000 4.871896 5.032346 3.662769 3.983887 2.876616 4.517878 5.817745 3.435615 5.655871 4.579888 7.034953 4.524686 2.724803 7.194204 8.322980 2.153942 2.975564 3.387617 1.085422 3.869901 2.141547 3.512853 3.379994 6.272827 2.990092 6.634398 5.623997 4.499284 5.106980 7.189433 4.661908 5.517523 2.452306 3.692955 4.681983 8.182041 6.495732 7.335791 8.456419 9.193363 8.524054 3.140632 4.289159 0.000000 2.863760 7.274375 7.728774 8.019415 7.730533 6.898921 7.481878 5.393665 6.519022 5.087200 8.266271 7.861287 4.695415 7.613817 9.348337 3.416470 7.548263 2.158871 3.867226 1.082626 3.399318 7.991970 2.148526 8.337221 5.527236 6.865448 6.769805 4.364436 4.985764 8.878484 7.951282 8.859875 5.475541 4.779602 7.447611 8.479232 6.993040 7.154755 9.030285 10.043913 9.999453 7.537270 2.475819 4.952434 0.000000 2.865311 7.323806 6.066776 6.440828 5.009370 6.721568 7.812168 5.379387 7.264440 6.075117 9.065893 6.830343 4.682746 9.065228 10.262212 3.416551 5.194454 3.866601 2.158023 3.399589 1.082647 5.818821 2.149055 8.290732 4.849252 8.103485 7.098574 5.570421 6.573996 9.385691 6.764819 7.871713 4.724081 5.493315 7.068444 10.079797 8.390878 8.980864 10.202026 11.164442 10.521735 5.034993 4.951225 2.474139 4.288749 0.000000 8.666383 4.700824 3.138787 2.104639 2.151870 5.023265 6.562802 5.179034 7.331733 6.684859 7.316512 4.478315 4.492780 7.699330 8.693439 5.185638 3.138837 6.486553 4.921471 7.383097 6.041237 1.079043 7.179004 6.817150 5.184001 8.342042 7.544992 7.224562 6.958726 6.850399 5.199296 4.770736 3.402355 4.945837 3.774126 8.372885 6.919620 8.369490 9.302562 9.316967 8.716324 4.166694 6.966198 4.072351 8.394967 6.208540 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419455 0.1398503 0.1082912 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.20D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 667 668 669 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37575270986 -1400.37575271 1 1.395145219465e+03 -7.523340293862e+03 2.605522762916e+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 5.0290 246.54 0.0069 0.000 88 92 -0.33347 89 90 0.46905 89 91 0.40238 -1400.19093922 2 Singlet-A 5.3233 232.91 0.0006 0.000 88 92 0.11661 89 90 0.49935 89 91 -0.47554 3 Singlet-A 5.5755 222.37 0.1621 0.000 88 90 0.19799 88 91 0.19335 89 92 0.64096 4 Singlet-A 5.7470 215.74 0.0137 0.000 89 93 0.61010 89 94 -0.26749 89 95 0.15566 5 Singlet-A 5.8938 210.36 0.0080 0.000 89 93 0.29824 89 94 0.49354 89 95 -0.17814 89 96 -0.15975 89 98 -0.27671 6 Singlet-A 5.9563 208.15 0.0251 0.000 87 90 0.31728 88 90 0.53946 88 91 -0.25776 7 Singlet-A 5.9839 207.20 0.0353 0.000 85 90 0.17131 87 90 0.54422 87 91 -0.16523 88 90 -0.30822 88 91 0.15978 8 Singlet-A 6.0901 203.58 0.0061 0.000 84 90 0.17032 85 90 0.55510 85 91 -0.25268 85 93 0.10830 86 90 -0.14045 87 90 -0.21062 9 Singlet-A 6.1815 200.57 0.0009 0.000 89 94 0.35807 89 96 0.28793 89 98 0.49341 10 Singlet-A 6.2955 196.94 0.0244 0.000 87 91 -0.31019 88 91 -0.12033 88 92 -0.17573 88 93 -0.11031 89 94 0.14159 89 95 0.42483 89 96 -0.24581 89 97 -0.11204 89 100 -0.15895 PT54492.400S Thu Sep 2 09:29:16 2021 GINC-CIBELES2-325 PAULAPLA 02-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3757527 RMSD=3.241e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.1592040023 3.2592502605 -0.630048845 0 -2.1135777086 -1.4227414341 1.345884843 0 -0.598563039 -2.8021586452 -0.8107452257 0 -0.3186052036 -3.473648999 0.3379359361 0 1.4797131756 -3.4752384384 -1.0300017227 0 -2.002538156 -0.9092785811 0.0221584098 0 -3.3050241925 -0.1065187604 -0.3521408638 0 -0.8111793932 0.1018656225 -0.1331409847 0 -2.7953609618 1.273971413 -0.8356138399 0 -1.4664092298 1.4888467186 -0.1063149237 0 -4.3886965657 -0.0514466368 0.755839283 0 -1.861656582 -2.0893452504 -0.9651538038 0 0.3280732374 -0.0869807064 0.8850460861 0 -4.0385454148 0.8424261318 1.9543723772 0 -5.7373714721 0.3719283577 0.1522713966 0 1.5448371998 0.7406936241 0.5434384254 0 0.4905571923 -2.8108771553 -1.6056620345 0 1.692163395 2.0493814649 1.0134735332 0 2.5425019937 0.2218106974 -0.2896687275 0 2.792554203 2.8274209204 0.6603100181 0 3.6502723616 0.9837863306 -0.6541649577 0 0.9369009721 -3.8585848948 0.1547078501 0 3.7623786757 2.285426144 -0.1765774132 0 -3.783173499 -0.6224575581 -1.1924861668 0 -0.3874235742 -0.0402300416 -1.136190168 0 -3.5169901995 2.0727782582 -0.6543652036 0 -2.6179341339 1.2511256606 -1.9165520896 0 -0.8396370877 2.2547042251 -0.5675182235 0 -1.6447321605 1.7905412225 0.9299472577 0 -4.4957959244 -1.072720881 1.1327604702 0 -1.902076768 -1.7299257639 -1.9943768336 0 -2.6771663779 -2.796857286 -0.8026308828 0 0.6191428219 -1.1381151785 0.9298695735 0 -0.0466933544 0.1720154711 1.8783164336 0 -1.4932273235 -2.1606236161 1.4497893185 0 -4.8283163084 0.7792691949 2.7086934743 0 -3.1036226005 0.532319658 2.4202575803 0 -3.9567477282 1.8938520846 1.660855878 0 -5.6956912868 1.3873283095 -0.2552633285 0 -6.5212337753 0.3585666133 0.9149313536 0 -6.0457127355 -0.2991291217 -0.6556173931 0 0.5138067872 -2.3352613181 -2.5740538074 0 0.9373331656 2.470546143 1.6687840237 0 2.463672674 -0.7989610488 -0.6501580497 0 2.8997123968 3.838859659 1.03123738 0 4.4205150372 0.5714883083 -1.2935879377 0 1.4695779978 -4.4323098601 0.8972903998 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/gas/CONF37/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSR CONF37 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 2122.3565394959 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 -0.0599807247 0.000000 8.872357 0.000000 8.362130 2.974746 0.000000 8.733574 2.905875 1.359685 0.000000 7.684527 4.771721 2.195528 2.259470 0.000000 8.312193 1.424158 2.499574 3.084046 4.451659 0.000000 9.113111 2.456680 3.847301 4.553292 5.890796 1.575117 0.000000 6.772110 2.491623 2.989600 3.639897 4.341454 1.570308 2.512100 0.000000 8.201140 3.534972 4.630483 5.481919 6.392890 2.476070 1.548953 2.409207 0.000000 6.878036 3.317387 4.434197 5.112844 5.845937 2.460680 2.446656 1.534198 1.531065 0.000000 10.200187 2.721171 4.938190 5.334019 7.024942 2.639681 1.550806 3.689501 2.613078 3.414026 0.000000 8.832455 2.418414 1.458544 2.448540 3.617963 1.545054 2.527983 2.568492 3.492919 3.700984 3.674341 0.000000 6.068987 2.821044 3.332650 3.490995 4.058814 2.617728 3.838022 1.539566 3.816897 2.585768 4.718673 3.496801 0.000000 9.854890 3.034261 5.723841 5.922780 7.615766 3.308662 2.599722 3.914337 3.084763 3.358597 1.535609 4.675229 4.590710 0.000000 11.299735 4.216329 6.116337 6.647252 8.263460 3.950620 2.529754 4.941838 3.231876 4.422159 1.537031 4.725217 6.126759 2.520902 0.000000 4.558930 4.325317 4.356579 4.612519 4.500449 3.946899 5.004097 2.533116 4.585138 3.170097 5.989944 4.678586 1.510713 5.759796 7.302025 0.000000 7.719749 4.173736 1.348389 2.207166 1.323325 3.532903 4.826107 3.513817 5.298700 4.956348 6.082620 2.542394 3.694542 6.821528 7.211635 4.282966 0.000000 4.023098 5.162344 5.666802 5.916368 5.894264 4.836031 5.611122 3.372576 4.915105 3.397750 6.438689 5.802901 2.537967 5.931531 7.665084 1.398321 5.650296 0.000000 4.023559 5.201794 4.391150 4.715532 3.917370 4.694038 5.857070 3.359474 5.467895 4.208369 7.014932 5.019396 2.525669 6.980764 8.293018 1.399515 3.890953 2.400265 0.000000 2.729933 6.527176 6.734675 7.034680 6.656142 6.112534 6.842041 4.587495 5.989640 4.529709 7.737401 6.962643 3.823337 7.230403 8.890848 2.434109 6.498017 1.393173 2.784635 0.000000 2.730420 6.558471 5.693022 6.050205 4.973478 5.999615 7.046711 4.577532 6.454713 5.170653 8.227080 6.318403 3.814803 8.120491 9.442064 2.434380 5.028779 2.784008 1.393061 2.421263 0.000000 8.313078 4.081379 2.098996 1.325912 1.358358 4.166087 5.685844 4.338642 6.422900 5.868480 6.574013 3.495171 3.889610 7.077667 7.902099 4.655541 2.096620 6.017638 4.407386 6.957137 5.609387 0.000000 1.762127 7.113035 6.730788 7.077153 6.254930 6.593929 7.463270 5.068260 6.667932 5.289584 8.530557 7.168699 4.306949 8.214476 9.696126 2.796804 6.222492 2.399527 2.399874 1.390934 1.391015 6.770668 0.000000 9.764738 3.141868 3.877959 4.740751 5.988550 2.174463 1.095901 3.237222 2.167850 3.317344 2.118651 2.428099 4.637373 3.480491 2.572171 5.767089 4.819198 6.479529 6.445311 7.653412 7.624036 5.879333 8.150044 0.000000 6.473625 3.324401 2.789040 3.737131 3.911107 2.169242 3.021841 1.098120 2.759644 2.136101 4.426069 2.530117 2.144649 4.864293 5.518329 2.676682 2.944102 3.648590 3.061001 4.643608 4.193322 4.242651 4.852875 3.445762 0.000000 8.756977 4.264883 5.683897 6.478980 7.475870 3.412318 2.210340 3.387858 1.091647 2.201413 2.694602 4.489988 4.671066 2.931092 2.910953 5.369477 6.388700 5.469691 6.346379 6.489084 7.249521 7.461422 7.298131 2.761290 3.806724 0.000000 8.134589 4.248227 4.661521 5.717790 6.317848 2.967264 2.182355 2.786704 1.095641 2.158583 3.460342 3.554696 4.280005 4.143577 3.844985 4.862176 5.124377 5.272495 5.507843 6.196637 6.399649 6.560191 6.693705 2.322147 2.692906 1.754004 0.000000 6.082690 4.336778 5.068445 5.822830 6.198832 3.422111 3.420511 2.196408 2.204216 1.091829 4.434572 4.480335 2.992821 4.311320 5.296295 3.035156 5.339220 2.991940 3.955846 3.876645 4.667122 6.407028 4.618693 4.163298 2.407199 2.684932 2.447326 0.000000 7.133319 3.273837 5.021690 5.460841 6.428996 2.870737 2.828278 2.162543 2.169792 1.093919 3.309467 4.323423 2.723796 2.771049 4.400788 3.380077 5.671140 3.347962 4.634793 4.564793 5.585458 6.259269 5.541314 3.860080 3.033393 2.468816 3.056248 1.762393 0.000000 10.728117 2.417209 4.685786 4.883147 6.793846 2.734316 2.134576 4.069221 3.503276 4.156215 1.093865 3.517593 4.929783 2.133521 2.142401 6.334431 5.948434 6.931998 7.296352 8.279756 8.589572 6.183189 9.010492 2.473326 4.805507 3.747805 4.269067 5.227830 4.045735 0.000000 8.752997 3.361018 2.061508 3.314760 3.925893 2.179442 2.701972 2.830144 3.341270 3.757004 4.069921 1.090924 3.995487 5.174371 4.871896 4.942235 2.654101 6.020705 5.144860 7.060902 6.323684 4.148439 7.177291 2.325519 2.426052 4.343286 3.066786 4.363712 4.583840 4.115615 0.000000 9.905298 2.611886 2.078626 2.705873 4.218003 2.167569 2.799119 3.511797 4.072678 4.507555 3.591023 1.091807 4.384421 4.764326 4.507538 5.670228 3.267955 6.773131 6.051481 7.980636 7.372367 3.886547 8.227350 2.470476 3.599052 4.943747 4.198868 5.380527 5.011185 3.166354 1.777460 0.000000 6.510171 2.778820 2.698442 2.585435 3.169199 2.783795 4.255212 2.171029 4.538053 3.510575 5.127338 3.263482 1.091611 5.163934 6.579526 2.129827 3.040327 3.364297 2.652543 4.530106 4.024845 2.846542 4.777530 4.914335 2.546985 5.470579 4.928413 3.985152 3.701643 5.119379 3.906150 4.076596 0.000000 6.551663 2.664347 4.047385 3.967062 4.908227 2.905142 3.958439 2.152980 4.016827 2.772796 4.490310 4.061178 1.092756 4.048471 5.950043 2.153663 4.617834 2.701126 3.377362 4.073824 4.554118 4.492663 4.816443 4.901255 3.041117 4.697908 4.709223 3.308846 2.464297 4.679715 4.696550 4.787596 1.749095 0.000000 8.829247 0.969588 2.514360 2.083264 4.088515 1.965551 3.278553 2.844242 4.326091 3.967469 3.648827 2.443925 2.817102 3.968823 5.109807 4.297552 3.700542 5.297285 4.998882 6.623578 6.385102 3.235094 7.073459 3.819873 3.522238 5.142448 4.923134 4.898146 3.988094 3.209277 3.494988 2.622957 2.403736 2.778003 0.000000 10.818876 3.751787 6.565355 6.636663 8.477612 4.248963 3.531819 4.967121 4.115793 4.441868 2.167255 5.525140 5.537547 1.093950 2.743648 6.731040 7.732608 6.855918 7.976835 8.152820 9.123437 7.827532 9.186585 4.275086 5.930956 3.834437 5.147945 5.368429 3.784418 2.454384 6.080938 5.453946 6.042796 4.891033 4.620674 0.000000 9.220348 2.440641 5.275741 5.304731 6.997984 3.006904 2.852169 3.458386 3.353472 3.158952 2.182312 4.458320 3.810111 1.089631 3.479385 5.017375 6.348474 5.223034 6.270474 6.567329 7.434446 6.382679 7.547113 3.853209 4.511526 3.463696 4.422725 4.125414 2.435674 2.484341 5.103965 4.653203 4.344029 3.125434 3.284376 1.765998 0.000000 9.498059 3.807397 6.280027 6.617875 8.100800 3.789697 2.911766 4.040327 2.822310 3.080375 2.188566 5.210681 4.783855 1.094687 2.786162 5.731128 7.251423 5.688013 6.988599 6.886633 8.003393 7.701092 7.944457 3.808346 4.929931 2.363398 3.873418 3.848668 2.426997 3.061048 5.542036 5.450583 5.537684 4.277913 4.748921 1.760651 1.777156 0.000000 11.021493 4.826148 6.621260 7.272829 8.702368 4.357837 2.820683 5.052305 2.959995 4.233122 2.191036 5.224081 6.305524 2.815234 1.094924 7.313092 7.597248 7.525185 8.320303 8.658086 9.363173 8.466343 9.500940 2.928370 5.567015 2.318591 3.500146 4.942783 4.239997 3.068909 5.208963 5.188305 6.903589 6.159572 5.758113 3.147557 3.822077 2.636665 0.000000 12.133984 4.773490 6.931535 7.313782 9.082730 4.777351 3.487948 5.811116 4.217168 5.279368 2.177415 5.589155 6.863848 2.734648 1.093741 8.083658 8.097159 8.386206 9.144456 9.638813 10.310795 8.601516 10.519357 3.591739 6.479951 3.798249 4.904050 6.170376 5.082425 2.489665 5.844868 5.261518 7.295564 6.548480 5.649181 2.502108 3.738484 3.080600 1.763300 0.000000 11.756397 4.553043 5.996721 6.623027 8.176788 4.144746 2.764158 5.275805 3.615499 4.946576 2.190721 4.561470 6.560777 3.484812 1.094567 7.754703 7.066420 8.256882 8.611779 9.466887 9.780491 7.879292 10.154214 2.347734 5.684559 3.467043 3.967734 5.799401 5.123414 2.489775 4.583577 4.196113 6.902026 6.529244 5.350049 3.736788 4.336843 3.813003 1.768315 1.767854 0.000000 7.527113 4.806429 2.136496 3.235509 2.148632 3.886610 4.948501 3.695028 5.196088 4.963345 6.351263 2.879559 4.129726 7.164374 7.337503 4.499253 1.079136 5.786533 3.984048 6.504390 4.953733 3.153675 6.136112 4.827677 2.854266 6.274021 4.806483 5.189006 5.827483 6.358506 2.557137 3.678766 3.704286 5.140447 4.500000 8.133019 6.800880 7.470322 7.602127 8.301899 7.131166 0.000000 4.871435 4.956814 6.025650 6.219485 6.552097 4.772571 5.359384 3.451793 4.651538 3.145264 5.963263 5.963605 2.743426 5.243253 7.159308 2.151245 6.230172 1.084703 3.386579 2.141547 3.868667 6.507713 3.379425 6.327458 3.990847 5.039468 5.194376 2.864482 2.770442 6.508529 6.254995 6.849674 3.697253 2.509075 5.234818 6.097913 4.544310 4.927948 6.990875 7.788387 7.863642 6.424705 0.000000 4.871896 5.032346 3.662769 3.983887 2.876616 4.517878 5.817745 3.435615 5.655871 4.579888 7.034953 4.524686 2.724803 7.194204 8.322980 2.153942 2.975564 3.387617 1.085422 3.869901 2.141547 3.512853 3.379994 6.272827 2.990092 6.634398 5.623997 4.499284 5.106980 7.189433 4.661908 5.517523 2.452306 3.692955 4.681983 8.182041 6.495732 7.335791 8.456419 9.193363 8.524054 3.140632 4.289159 0.000000 2.863760 7.274375 7.728774 8.019415 7.730533 6.898921 7.481878 5.393665 6.519022 5.087200 8.266271 7.861287 4.695415 7.613817 9.348337 3.416470 7.548263 2.158871 3.867226 1.082626 3.399318 7.991970 2.148526 8.337221 5.527236 6.865448 6.769805 4.364436 4.985764 8.878484 7.951282 8.859875 5.475541 4.779602 7.447611 8.479232 6.993040 7.154755 9.030285 10.043913 9.999453 7.537270 2.475819 4.952434 0.000000 2.865311 7.323806 6.066776 6.440828 5.009370 6.721568 7.812168 5.379387 7.264440 6.075117 9.065893 6.830343 4.682746 9.065228 10.262212 3.416551 5.194454 3.866601 2.158023 3.399589 1.082647 5.818821 2.149055 8.290732 4.849252 8.103485 7.098574 5.570421 6.573996 9.385691 6.764819 7.871713 4.724081 5.493315 7.068444 10.079797 8.390878 8.980864 10.202026 11.164442 10.521735 5.034993 4.951225 2.474139 4.288749 0.000000 8.666383 4.700824 3.138787 2.104639 2.151870 5.023265 6.562802 5.179034 7.331733 6.684859 7.316512 4.478315 4.492780 7.699330 8.693439 5.185638 3.138837 6.486553 4.921471 7.383097 6.041237 1.079043 7.179004 6.817150 5.184001 8.342042 7.544992 7.224562 6.958726 6.850399 5.199296 4.770736 3.402355 4.945837 3.774126 8.372885 6.919620 8.369490 9.302562 9.316967 8.716324 4.166694 6.966198 4.072351 8.394967 6.208540 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419455 0.1398503 0.1082912 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1121 RedAO= T EigKep= 1.19D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 6.47D-07 NBFU= 1117 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1233 1233 1233 1233 1233 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.38196921903 -1400.44135440275 -0.059385183720 -1400.44122939867 0.000125004081 -1400.44167079993 -0.000441401266 -1400.44169545729 -0.000024657360 -1400.44170141973 -0.000005962437 -1400.44170214872 -0.000000728988 -1400.44170219194 -0.000000043222 -1400.44170220186 -0.000000009922 -1400.44170220230 -0.000000000440 -1400.44170220213 0.000000000169 -1400.44170220239 -0.000000000259 -1400.44170220 12 1.394868418971e+03 -7.523450499104e+03 2.605843819160e+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. PT49778.200S Thu Sep 2 10:03:57 2021 GINC-CIBELES2-325 PAULAPLA 02-Sep-2021 0 Single Point ipconazole_RSR CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4417022 RMSD=4.761e-09 Dipole=-1.2626067,-0.1710363,-0.5904968 Quadrupole=-6.4108788,0.0584163,6.3524625,-3.0666351,5.3893621,2.8395161 PG=C01 [X(C18H24Cl1N3O1)] 0 5.1592040023 3.2592502605 -0.630048845 0 -2.1135777086 -1.4227414341 1.345884843 0 -0.598563039 -2.8021586452 -0.8107452257 0 -0.3186052036 -3.473648999 0.3379359361 0 1.4797131756 -3.4752384384 -1.0300017227 0 -2.002538156 -0.9092785811 0.0221584098 0 -3.3050241925 -0.1065187604 -0.3521408638 0 -0.8111793932 0.1018656225 -0.1331409847 0 -2.7953609618 1.273971413 -0.8356138399 0 -1.4664092298 1.4888467186 -0.1063149237 0 -4.3886965657 -0.0514466368 0.755839283 0 -1.861656582 -2.0893452504 -0.9651538038 0 0.3280732374 -0.0869807064 0.8850460861 0 -4.0385454148 0.8424261318 1.9543723772 0 -5.7373714721 0.3719283577 0.1522713966 0 1.5448371998 0.7406936241 0.5434384254 0 0.4905571923 -2.8108771553 -1.6056620345 0 1.692163395 2.0493814649 1.0134735332 0 2.5425019937 0.2218106974 -0.2896687275 0 2.792554203 2.8274209204 0.6603100181 0 3.6502723616 0.9837863306 -0.6541649577 0 0.9369009721 -3.8585848948 0.1547078501 0 3.7623786757 2.285426144 -0.1765774132 0 -3.783173499 -0.6224575581 -1.1924861668 0 -0.3874235742 -0.0402300416 -1.136190168 0 -3.5169901995 2.0727782582 -0.6543652036 0 -2.6179341339 1.2511256606 -1.9165520896 0 -0.8396370877 2.2547042251 -0.5675182235 0 -1.6447321605 1.7905412225 0.9299472577 0 -4.4957959244 -1.072720881 1.1327604702 0 -1.902076768 -1.7299257639 -1.9943768336 0 -2.6771663779 -2.796857286 -0.8026308828 0 0.6191428219 -1.1381151785 0.9298695735 0 -0.0466933544 0.1720154711 1.8783164336 0 -1.4932273235 -2.1606236161 1.4497893185 0 -4.8283163084 0.7792691949 2.7086934743 0 -3.1036226005 0.532319658 2.4202575803 0 -3.9567477282 1.8938520846 1.660855878 0 -5.6956912868 1.3873283095 -0.2552633285 0 -6.5212337753 0.3585666133 0.9149313536 0 -6.0457127355 -0.2991291217 -0.6556173931 0 0.5138067872 -2.3352613181 -2.5740538074 0 0.9373331656 2.470546143 1.6687840237 0 2.463672674 -0.7989610488 -0.6501580497 0 2.8997123968 3.838859659 1.03123738 0 4.4205150372 0.5714883083 -1.2935879377 0 1.4695779978 -4.4323098601 0.8972903998