Gaussian 16 GINC-BELVIS3 PAULAPLA Optimization oxpoconazole CONF412 gas EM64L-G16RevC.01 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2922428/Gau-28793.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2922428/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF412/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF412 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 -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 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7288 1.4046 1.397 1.2064 1.4891 1.4834 1.3489 1.4256 1.3752 1.3629 1.2972 1.3652 1.5266 1.5294 1.5352 1.5236 1.5278 1.0988 1.0904 1.5216 1.0944 1.091 1.0902 1.0908 1.0854 1.0908 1.0917 1.0883 1.0895 1.091 1.0865 1.5214 1.0925 1.0935 1.5083 1.095 1.095 1.3897 1.3942 1.3613 1.0757 1.079 1.3884 1.0821 1.3829 1.0839 1.0782 1.3823 1.0813 1.387 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.1777 110.5351 119.1943 128.7093 128.2416 124.5568 106.534 105.6196 102.079 108.0157 109.8082 112.732 112.7383 110.9883 98.538 114.1397 113.5733 110.1454 109.121 110.6105 104.7585 112.056 109.004 110.8306 112.292 107.9292 114.9804 106.6559 108.9046 109.6091 110.1306 106.1458 108.7275 111.8321 111.9511 107.8646 108.5014 107.8336 111.6465 108.9555 113.0049 107.4778 108.6337 106.8693 111.5062 109.3861 112.1477 107.7972 108.9548 106.8506 111.647 109.6737 109.6352 109.6086 109.1527 107.0097 125.3131 118.8007 115.8831 115.6828 109.0575 109.1152 108.5194 108.4898 105.4934 123.197 119.1782 117.6248 105.2513 122.5198 132.0818 111.9178 121.8867 126.1853 121.4818 120.3914 118.1267 121.7652 119.4046 118.8302 110.6283 121.7327 127.6318 119.5017 120.2755 120.2228 119.2615 120.4966 120.242 119.8797 119.7554 120.365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -34.5959 -153.6176 85.2197 43.4975 -76.735 163.8695 12.8686 128.4996 -104.8697 179.8449 -64.5241 62.1066 11.0826 127.7569 -104.1884 -154.3151 -37.6408 90.4139 -7.2389 172.1104 157.0705 -23.5803 114.839 -64.555 -54.5064 126.0995 -172.4149 3.6648 -1.5542 174.5255 173.6266 -7.4692 2.339 -178.7568 -2.0691 179.0837 1.0228 -178.0646 60.8445 -60.8799 -175.0388 -51.1697 -172.8941 72.947 -178.7291 59.5465 -54.6124 55.7476 -63.2493 175.6083 168.8337 49.8368 -71.3056 -63.6103 177.3928 56.2503 -31.7772 89.2679 -149.9378 -151.4845 -30.4393 90.355 86.9125 -152.0423 -31.248 -43.9495 -162.5017 78.8676 65.7872 -52.765 -171.3957 -173.5 67.9479 -50.6829 49.9191 169.0575 -72.5827 -58.9081 60.2303 178.5901 179.7712 -61.0903 57.2694 -177.3154 -55.6244 61.5956 -57.2061 64.4849 -178.2951 59.2173 -179.0917 -61.8717 -179.0359 58.3479 -56.4132 59.2355 -63.3806 -178.1417 -57.6668 179.7171 64.956 0.165 -179.8964 123.0657 -56.9957 -122.7883 57.1503 179.841 -0.2566 -0.0985 179.804 -179.8898 0.0828 0.0522 -179.9752 0.3681 179.388 -175.177 3.8429 0.0645 -179.9553 -179.8401 0.1402 0.0275 -179.9981 -179.9452 0.0291 -179.9871 0.0188 0.0327 -179.9615 179.9421 -0.0637 -0.0323 179.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 727 A 702 A 1109 727 2382.0587865562 49 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= 702 RedAO= T EigKep= 1.36D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 8.60D-07 NBFU= 699 Berny optimization. local minimum Step number 28 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00155 0.00286 0.00390 0.00393 0.00409 0.00468 0.00498 0.00776 0.01417 0.01513 0.01746 0.01887 0.02101 0.02220 0.02252 0.02271 0.02278 0.02288 0.02293 0.02299 0.02403 0.02458 0.02479 0.02564 0.03565 0.03669 0.04274 0.04331 0.04449 0.04831 0.04905 0.04998 0.05110 0.05308 0.05453 0.05477 0.05533 0.05573 0.05722 0.05779 0.05821 0.05833 0.05928 0.06691 0.07649 0.08326 0.08603 0.08955 0.09151 0.09483 0.10673 0.11089 0.12092 0.12407 0.12833 0.14160 0.15107 0.15233 0.15657 0.15854 0.15927 0.15982 0.15987 0.15994 0.16004 0.16014 0.16016 0.16033 0.16044 0.16061 0.16074 0.16166 0.16695 0.17875 0.19277 0.20359 0.21238 0.21981 0.22399 0.23097 0.23381 0.23629 0.24658 0.25008 0.25386 0.25576 0.25969 0.26119 0.28485 0.29366 0.29758 0.29784 0.30252 0.30344 0.30895 0.31900 0.33330 0.33377 0.33908 0.34093 0.34251 0.34310 0.34366 0.34569 0.34609 0.34681 0.34704 0.34730 0.34750 0.34778 0.34800 0.34955 0.35217 0.35537 0.35553 0.35812 0.35828 0.35840 0.36116 0.36192 0.36313 0.36887 0.37789 0.41253 0.41797 0.43142 0.43654 0.44123 0.45028 0.46883 0.47781 0.47946 0.48255 0.49148 0.51538 0.54227 0.60473 0.65466 0.80342 1.02393 -5.78567415e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.91894 1.92321 1.87546 1.89547 1.93700 1.92913 1.89406 1.91058 1.89717 1.93835 1.89774 1.95897 1.88763 1.89964 1.87928 1.93522 1.90449 1.94703 1.89256 1.90674 1.87610 1.96406 1.91625 1.91674 1.90760 1.89300 1.86333 2.18050 2.07598 2.02670 1.94800 1.91055 1.90571 1.91924 1.91577 1.86255 2.11370 2.10639 2.06179 1.83945 2.12861 2.31380 1.95163 2.12207 2.20937 2.11854 2.08665 2.07799 2.11877 2.08615 2.07826 1.93034 2.12204 2.23072 2.07792 2.10970 2.09557 2.07756 2.10983 2.09579 2.08578 2.08562 2.11178 -0.57898 -2.66376 1.49003 0.74955 -1.34644 2.84773 0.19789 2.21694 -1.85761 -3.07457 -1.05552 1.15311 0.21465 2.25994 -1.79444 -2.77687 -0.73158 1.49722 -0.07762 3.06404 2.90354 -0.23798 1.86627 -1.27539 -1.08234 2.05918 -3.00429 0.08845 -0.02803 3.06472 3.02363 -0.13358 0.04021 -3.11700 -0.03433 3.12383 0.01554 -3.11319 1.11672 -1.00419 -3.01174 -0.84197 -2.96289 1.31275 -3.04979 1.11249 -0.89506 1.07611 -1.00455 -3.11087 3.04346 0.96279 -1.14353 -1.01554 -3.09620 1.08066 -0.56218 1.53808 -2.61195 -2.64920 -0.54894 1.58422 1.48929 -2.69364 -0.56048 -0.77761 -2.85261 1.35337 1.14158 -0.93342 -3.01062 -3.01699 1.19119 -0.88601 0.91962 3.00303 -1.20985 -0.97320 1.11021 -3.10266 -3.11149 -1.02807 1.04224 -3.13604 -1.00717 1.03656 -1.05301 1.07586 3.11959 1.01103 3.13990 -1.09955 -3.09276 1.06156 -0.97157 1.05666 -1.07220 -3.10533 -0.96863 -3.09750 1.15256 -1.57523 1.51043 0.54862 -2.64890 2.59260 -0.60492 3.08637 -0.05768 -0.00069 3.13845 -3.08666 0.05967 0.00064 -3.13622 0.00839 3.13610 -3.07692 0.05080 -0.00147 3.13719 -3.14062 -0.00196 0.00158 -3.13540 3.13846 0.00148 -3.14137 0.00377 0.00313 -3.13492 3.14132 -0.00382 -0.00485 3.13320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001369 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.504020e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7615 1.4242 1.4177 1.2164 1.5067 1.5027 1.3531 1.4454 1.3865 1.374 1.3097 1.3788 1.5315 1.5324 1.5435 1.5309 1.5351 1.0975 1.0896 1.5269 1.0949 1.0913 1.0917 1.0914 1.0885 1.0923 1.0939 1.0892 1.0901 1.0935 1.0876 1.5387 1.0935 1.0944 1.5101 1.0951 1.0952 1.3982 1.3989 1.3691 1.0757 1.0789 1.3933 1.0853 1.3929 1.0855 1.0788 1.3909 1.0826 1.3913 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.2332 110.5665 118.8031 130.1032 128.0738 124.6561 106.5506 105.5889 102.149 107.8771 110.3193 113.1291 111.4084 111.496 98.6134 113.8141 112.456 110.6593 109.3023 111.2749 105.015 111.2929 108.2428 110.9238 112.3667 108.9457 114.7051 106.0193 108.2082 109.9486 110.1918 107.4556 108.6037 110.9807 110.5315 108.5215 109.468 108.7002 111.0593 108.7327 112.2409 108.1538 108.8415 107.6744 110.8796 109.1183 111.5574 108.4357 109.2483 107.492 112.5318 109.7933 109.8221 109.2994 108.4579 106.761 124.9332 118.945 116.1218 111.6123 109.4663 109.1861 109.9664 109.7651 106.7182 121.1052 120.6884 118.1313 105.393 121.9607 132.5701 111.8202 121.5845 126.5884 121.3838 119.5578 119.0583 121.3971 119.5262 119.0761 110.6004 121.5843 127.8106 119.056 120.8754 120.0684 119.0357 120.8848 120.079 119.5075 119.4965 120.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -33.1735 -152.6209 85.3727 42.949 -77.1423 163.164 11.3359 127.0199 -106.4348 -176.1596 -60.4757 66.0697 12.3028 129.4898 -102.8074 -159.1023 -41.9153 85.7875 -4.45 175.5528 166.3618 -13.6354 106.939 -73.0636 -62.0071 117.9903 -172.1335 5.0627 -1.6036 175.5926 173.2418 -7.6514 2.3012 -178.592 -1.965 178.9826 0.8898 -178.3737 63.9875 -57.5335 -172.5563 -48.2368 -169.7577 75.2194 -174.7357 63.7434 -51.2795 61.6586 -57.5542 -178.2374 174.3789 55.166 -65.5171 -58.186 -177.3989 61.918 -32.2151 88.121 -149.6571 -151.7897 -31.4536 90.7683 85.3266 -154.3374 -32.1155 -44.5517 -163.4412 77.5442 65.4085 -53.481 -172.4955 -172.8611 68.2494 -50.7651 52.6929 172.0632 -69.3173 -55.7564 63.6139 -177.7666 -178.2727 -58.9024 59.7171 -179.7086 -57.7307 59.3673 -60.3592 61.6187 178.7168 57.9022 179.88 -63.0219 -177.1976 60.8247 -55.6651 60.5452 -61.4325 -177.9223 -55.4952 -177.4729 66.0373 -90.2416 86.5482 31.4475 -151.7628 148.5618 -34.6484 176.8327 -3.3085 -0.0369 179.8219 -176.851 3.4228 0.0322 -179.6939 0.4794 179.6852 -176.2901 2.9157 -0.0844 179.7473 -179.944 -0.1122 0.0937 -179.6425 179.821 0.0849 -179.9845 0.2147 0.1824 -179.6185 179.9799 -0.2192 -0.2817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0618131646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.333176 0.000000 9.973441 4.117692 0.000000 9.300885 2.250673 2.270738 0.000000 9.637023 4.583202 2.268284 2.351734 0.000000 10.816244 6.658547 4.110866 4.477437 2.204553 0.000000 9.364056 1.404604 2.794090 1.489051 3.730187 5.895338 0.000000 9.570761 2.324107 3.640401 1.483441 2.943994 4.686267 2.442860 0.000000 10.022717 1.397045 4.416402 2.287755 4.328986 6.153575 2.254710 1.535246 0.000000 8.329499 2.372713 3.104937 2.510896 4.320097 6.513912 1.526601 3.619954 3.549922 0.000000 10.767285 2.401669 2.963631 2.513354 4.409966 6.422576 1.529426 3.418798 2.997732 2.518376 0.000000 10.831983 3.619878 4.120706 2.524013 3.015940 4.151641 3.628060 1.523610 2.507901 4.941638 4.158536 0.000000 8.475174 3.068923 4.574114 2.519403 3.436343 4.943196 3.421964 1.527766 2.495526 4.156741 4.700266 2.508832 0.000000 6.862483 2.944494 3.876780 2.990941 4.453124 6.540215 2.570518 3.800040 3.975987 1.521564 3.906565 5.249265 3.741969 0.000000 9.571022 3.530680 1.206450 1.348851 1.425617 3.562048 2.448686 2.553948 3.580592 3.071377 3.052794 3.070220 3.423670 3.563295 0.000000 6.031329 4.313171 4.844670 4.431726 5.620725 7.603991 3.906771 5.315551 5.450551 2.517452 5.033141 6.749421 5.147129 1.521369 4.781159 0.000000 4.523735 5.352043 5.956141 5.408601 6.306103 8.085087 5.132408 6.072641 6.340173 3.896136 6.401330 7.495995 5.530732 2.564900 5.742028 1.508347 0.000000 8.731237 5.146015 3.378154 3.118462 1.375160 2.241964 4.493046 3.409484 4.893555 4.847922 5.465413 3.619913 3.267119 4.532310 2.520001 5.579334 5.936298 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2.168650 4.013773 3.938732 2.798099 1.088527 4.630112 5.264581 4.197376 2.865977 5.203608 6.546419 5.412122 4.806556 7.511571 7.074403 6.397650 8.760479 8.384849 9.134412 3.775226 4.989281 3.159643 2.499195 1.780149 1.771429 0.000000 11.091913 3.852914 4.038600 2.708012 3.203540 4.223301 3.665962 2.176791 2.826701 5.082325 3.784600 1.092322 3.482997 5.637863 3.131458 7.132608 7.914810 4.146440 3.332793 8.641020 8.188008 4.643695 9.528212 9.115364 9.734669 2.494883 3.551232 5.777720 5.383230 4.735475 3.111043 4.113675 0.000000 10.659508 4.040733 5.306394 3.447951 4.067801 4.934733 4.386674 2.148432 2.695794 5.728601 4.907484 1.093910 2.823240 5.933928 4.197752 7.459570 7.998737 4.519878 4.397455 8.484304 8.307480 4.999082 9.208688 9.044435 9.460878 2.679583 2.860510 6.368364 6.284458 5.719537 4.300557 5.474020 1.770423 0.000000 10.057057 4.496536 4.302845 2.968227 2.557406 3.189218 4.333815 2.189070 3.489658 5.477374 4.947164 1.089181 2.736575 5.569769 3.169742 7.009404 7.478073 2.948760 2.764081 8.182012 7.519117 3.275190 8.856828 8.242439 8.873375 3.666105 3.970273 6.345596 5.795193 5.941814 4.550698 5.198799 1.774242 1.762507 0.000000 7.095799 2.807301 4.666472 2.736693 4.000570 5.756860 3.248848 2.176588 2.722683 3.614270 4.701705 3.481734 1.090070 2.907328 3.686840 4.226785 4.418477 3.843204 5.228956 4.729103 4.876037 5.024825 5.422644 5.552408 5.788585 3.788726 2.727409 4.263223 4.427872 5.267374 4.930988 5.292352 4.323962 3.794726 3.763199 0.000000 8.286893 3.606507 5.560628 3.453388 4.352154 5.630577 4.243934 2.156821 2.761940 5.057760 5.433655 2.752469 1.093523 4.616995 4.401574 5.990437 6.148954 4.189581 5.267799 6.370338 6.492218 5.030350 6.901770 7.015465 7.198244 3.599205 2.440191 5.682943 5.836903 6.090753 5.302598 6.091676 3.782146 2.603040 3.010954 1.771432 0.000000 7.564547 3.992659 4.489158 2.872860 2.984893 4.262255 4.044060 2.183201 3.473871 4.617732 5.308135 2.793541 1.087627 4.026508 3.342224 5.308714 5.394130 2.515654 4.016407 5.922057 5.419018 3.457602 6.428036 5.963402 6.436048 4.303861 3.654055 5.494590 5.145360 6.127473 5.363421 5.679660 3.765220 3.223364 2.557308 1.775633 1.758890 0.000000 6.589217 2.662044 4.499046 3.244681 4.925418 7.024024 2.811367 3.633706 3.623469 2.158279 4.251535 5.153992 3.298122 1.093545 4.051880 2.162338 2.764936 4.989585 6.273574 3.158910 3.736204 6.346219 4.303032 4.746817 4.966494 4.591561 3.861745 2.503537 3.063669 4.456606 4.933920 4.764210 5.669758 5.661076 5.565643 2.334232 4.045101 3.823174 0.000000 6.508273 3.386702 3.253033 2.649038 3.593430 5.638480 2.824530 3.461780 4.088966 2.159261 4.205787 4.785568 3.217981 1.094372 2.881867 2.152104 2.712562 3.577894 4.953659 3.711571 3.056538 4.936595 4.702701 4.200003 4.889224 4.961036 4.620010 3.065615 2.515248 4.727721 4.916435 4.355688 5.253282 5.548161 4.912294 2.600304 4.236746 3.280618 1.756054 0.000000 6.542130 4.501687 5.333055 5.032821 6.481930 8.591350 4.229062 5.871939 5.770245 2.798102 5.227760 7.350469 5.725745 2.165634 5.438860 1.095108 2.146891 6.606369 7.783652 2.680175 3.382053 7.949280 4.056464 4.554925 4.807882 6.556761 6.130652 2.601421 3.132166 5.097543 6.201130 5.445152 7.673985 7.985135 7.728307 4.795846 6.535037 6.092382 2.498537 3.057508 0.000000 6.535944 4.939077 4.294610 4.648440 5.528197 7.498214 4.199775 5.756958 6.054649 2.753606 5.136740 7.084937 5.690272 2.162110 4.608638 1.095202 2.144415 5.626194 6.751140 3.372747 2.683408 6.886671 4.545789 4.055738 4.802270 6.792962 6.624415 3.094858 2.535999 5.276938 6.138106 5.031522 7.348849 7.896783 7.266405 4.946432 6.668331 5.784710 3.062140 2.513141 1.757486 0.000000 7.085588 5.049421 3.659431 3.260321 2.158367 3.316618 4.491343 3.532085 4.935558 4.617506 5.649889 4.056288 3.025615 3.951662 2.857598 4.871695 4.886840 1.075679 3.236389 5.802607 4.445376 2.241454 6.277300 5.036585 5.924768 5.669225 5.428867 5.669877 4.713296 6.540434 5.949555 5.625534 4.701073 4.849820 3.518836 3.253119 3.909761 2.164469 4.277744 2.880595 5.880402 4.978237 0.000000 11.206457 5.844072 3.071052 3.719761 2.145830 2.136281 4.898437 4.242941 5.392853 5.754306 4.897783 3.624738 5.162122 6.243649 2.777642 7.400991 8.130508 3.240545 1.078892 9.225276 7.951978 3.195667 10.050474 8.884547 9.882760 5.305405 6.293451 6.698131 5.462896 5.971661 4.686054 4.459202 3.203137 4.590283 3.184902 5.860171 5.863888 4.815029 6.767156 5.541468 8.184281 7.179372 4.215716 0.000000 4.871543 5.496112 7.112164 6.260944 7.615243 9.566723 5.732726 6.604218 6.507750 4.646607 7.012451 8.104567 5.910391 3.459555 6.869573 2.736778 2.151711 7.360844 8.987562 1.085308 3.386280 8.654759 2.141987 3.869415 3.379944 7.485219 6.474482 4.536423 5.269532 6.942953 7.812490 7.440612 8.702390 8.513456 8.419294 4.829809 6.441005 6.257474 3.056091 4.066867 2.478117 3.695891 6.417943 9.585387 0.000000 4.871649 6.267693 5.041956 5.391625 5.375951 6.867889 5.603564 6.246453 7.016014 4.526806 6.778689 7.394020 5.716096 3.393426 5.086030 2.728481 2.152192 4.880903 6.543405 3.386089 1.085464 5.928689 3.869122 2.141907 3.380072 7.889408 7.474236 5.200068 4.374788 7.207267 7.612806 6.630586 7.881829 8.197287 7.232110 5.085641 6.656589 5.383141 4.056843 2.935927 3.706601 2.488158 4.042807 7.266432 4.288121 0.000000 8.820462 7.358193 5.328364 5.328426 3.247269 2.150054 6.772301 5.334393 6.877136 7.160109 7.629992 5.046577 4.988799 6.683029 4.629578 7.562760 7.488538 2.202068 3.166037 8.388558 6.782959 1.078768 8.645568 7.082528 8.029601 7.366951 7.344896 8.240470 7.101826 8.654332 7.671944 7.452114 5.566449 5.704469 4.046442 5.600336 5.521292 3.962073 7.006794 5.613965 8.597969 7.525440 2.759111 4.182941 9.085638 6.247623 0.000000 2.863608 7.469632 8.812783 7.937567 8.841560 10.474734 7.753742 8.062241 8.216334 6.790766 9.162470 9.438495 6.988332 5.380900 8.436973 4.690708 3.416498 8.218319 10.178014 2.159040 3.866267 9.337010 1.082599 3.399423 2.148350 9.280032 8.025536 6.878822 7.356003 9.234812 9.886592 9.561537 10.214022 9.759328 9.552173 5.987718 7.351334 7.086606 4.953629 5.596261 4.757949 5.488027 7.160165 10.953313 2.476076 4.951672 9.494055 0.000000 2.863960 8.054377 7.245860 7.271473 7.005665 8.084609 7.658772 7.771801 8.624476 6.709459 8.984856 8.835732 6.824692 5.338732 7.060996 4.686088 3.417064 6.097442 8.101112 3.866733 2.158755 6.886205 3.399448 1.082623 2.148853 9.609000 8.851806 7.333625 6.744088 9.435224 9.729573 8.945684 9.524460 9.484640 8.524059 6.195883 7.540833 6.327723 5.626552 4.837208 5.498991 4.759371 5.140017 8.994035 4.951984 2.476166 6.827590 4.288457 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956839 0.1073463 0.0927237 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.0509275950 49 49 49 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 -0.0613983016 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2368.0977056016 49 49 49 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 -0.0618311992 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2365.7111390091 49 49 49 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 -0.0615033091 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2368.1382960224 49 49 49 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 -0.0616315080 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2368.0940970793 49 49 49 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 -0.0616994172 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2367.7268454426 49 49 49 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 -0.0616426158 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2368.3835564556 49 49 49 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 -0.0617159232 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2368.7158764012 49 49 49 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 -0.0617401696 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2368.9166031615 49 49 49 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 -0.0617601615 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2369.0169046757 49 49 49 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 -0.0617577909 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2369.1434185074 49 49 49 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 -0.0617587028 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2369.3084457454 49 49 49 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 -0.0617570999 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2369.7045978768 49 49 49 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 -0.0617434783 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2370.3992789939 49 49 49 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 -0.0617119241 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2370.7806842521 49 49 49 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 -0.0616821050 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2372.2410254679 49 49 49 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 -0.0615399133 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2372.1102475496 49 49 49 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 -0.0612681182 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2387.1470558308 49 49 49 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 -0.0612211409 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2373.4819995004 49 49 49 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 -0.0611988706 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2378.6091872483 49 49 49 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 -0.0613476381 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2382.7430064010 49 49 49 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 -0.0614276440 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2384.6979230646 49 49 49 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 -0.0615048862 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2384.7360369468 49 49 49 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 -0.0614917506 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2385.1624128904 49 49 49 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 -0.0615239933 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2385.0493503027 49 49 49 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 -0.0615276809 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2384.6362327574 49 49 49 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 -0.0615165567 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2384.5690414536 49 49 49 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 -0.0615156384 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= 702 RedAO= T EigKep= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1512.99195376041 -1512.28900350007 0.702950260348 -1513.67118408515 -1.382180585082 -1513.71664917301 -0.045465087860 -1513.74301148250 -0.026362309491 -1513.74413539817 -0.001123915674 -1513.74428052853 -0.000145130355 -1513.74429683733 -0.000016308803 -1513.74429736017 -0.000000522842 -1513.74429754216 -0.000000181989 -1513.74429754903 -0.000000006869 -1513.74429755018 -0.000000001147 -1513.74429755045 -0.000000000276 -1513.74429755053 -0.000000000080 -1513.74429755060 -0.000000000069 -1513.74429755 15 1.508804475003e+03 -8.308642243013e+03 2.904096497068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. 4.10573388e-01 -1.40551861e+00 1.14063147e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 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 -0.012605166 0.000359605 -0.007580710 -0.002717640 0.014620326 -0.002210331 -0.001010075 0.001437087 0.016946771 -0.002081346 -0.002605555 0.000503389 0.000385527 0.003221336 -0.000408298 0.002423532 -0.014755881 -0.002632363 -0.001513463 0.001131818 0.011696178 0.002755668 -0.001253963 -0.006841358 0.009302218 -0.000720881 -0.009830860 -0.001342632 0.001618770 0.003596486 0.004781039 0.000019940 0.003833110 0.003593305 -0.004373715 -0.001551549 -0.004809682 0.000305175 -0.003659409 0.000136619 -0.000894533 -0.001912954 0.000544228 0.001114388 -0.005022013 0.000512718 0.000446580 0.001862652 0.001382478 0.000243178 0.001535063 -0.009346245 0.005211810 -0.004966125 0.013196375 -0.001104441 0.009848788 0.004744119 -0.002327737 -0.002870926 -0.000118864 0.001866321 0.004851483 -0.009744131 -0.004049520 -0.008093238 0.000925262 -0.002119239 -0.005059241 -0.004033829 0.002206660 0.003174316 0.005332044 -0.000127376 0.003294803 -0.000358938 0.000141505 0.001189390 -0.000764636 0.000470623 0.000387196 0.001144497 0.000689308 -0.000867112 0.000794443 -0.002096399 -0.000024989 -0.000731510 0.001872680 -0.000877965 0.000000041 -0.000564120 -0.001380478 -0.001812061 -0.002164261 0.000245051 0.000161745 0.000188352 0.001599021 0.000536050 0.001093222 -0.001466528 -0.001463999 -0.000672492 0.000750983 -0.000130598 0.001015056 0.001261842 0.001320285 0.000415912 -0.001250564 -0.000163918 -0.000928819 0.000777618 0.001320373 0.000184148 -0.000557578 0.000684303 -0.001012790 -0.000259200 0.000176178 0.001468220 0.000465311 -0.000353080 -0.000758876 0.001297114 0.000846121 0.000304515 0.000361503 -0.000037392 0.000967369 0.000328715 0.000241468 -0.000169971 -0.000327624 0.000216297 0.000400497 0.001274694 -0.000510509 -0.000366524 -0.000337740 -0.000576540 -0.000237201 -0.001103471 -0.001230676 0.000289894 0.000011147 0.016946771 0.003991736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.75045225370 -1513.75045805445 -0.000005800754 -1513.75045807678 -0.000000022329 -1513.75045810219 -0.000000025406 -1513.75045810337 -0.000000001183 -1513.75045810376 -0.000000000392 -1513.75045810370 0.000000000059 -1513.75045810389 -0.000000000189 -1513.75045810385 0.000000000045 -1513.75045810 9 1.508138514329e+03 -8.313331739958e+03 2.906935241710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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) PT389696.600S Wed Dec 1 07:17:06 2021 4.28127879e-01 -1.52533510e+00 1.08512925e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7504581 5.99E-9 4.028E-6 4.9759478,-8.714964,3.7390162,6.387452,-6.1653655,4.6663099 C01 [X(C19H24Cl1N3O2)] 1.2248156 1.3027806 -0.7000254 -0.000005596 0.000000945 -0.000003226 -0.000000917 -0.000001553 0.000002574 0.000002805 -0.000001166 -0.000004092 -0.000003439 -0.000008031 -0.000001397 0.000015826 -0.000011472 -0.000000913 -0.000003500 -0.000005520 -0.000003407 0.000002930 0.000008093 -0.000004231 0.000004609 0.000000845 0.000000715 0.000000721 -0.000000706 -0.000003072 0.000003476 0.000001362 0.000007547 0.000002173 -0.000003032 0.000001695 -0.000000034 -0.000002726 -0.000006974 0.000001119 -0.000000159 -0.000000556 -0.000011477 -0.000000387 0.000002599 -0.000008638 0.000006851 0.000007520 0.000008289 -0.000006714 -0.000001091 0.000001532 0.000006696 -0.000013713 -0.000008431 -0.000002637 0.000007373 -0.000001160 0.000013465 0.000002616 -0.000006327 -0.000003498 0.000001266 0.000000982 -0.000000754 0.000008963 0.000000763 0.000002470 -0.000004508 0.000002496 0.000002535 0.000002172 -0.000004759 0.000000374 -0.000005704 0.000009780 -0.000003740 0.000006162 -0.000000758 0.000000005 -0.000000139 0.000000838 0.000001124 0.000000542 -0.000002890 0.000000477 0.000000539 -0.000000040 -0.000000163 -0.000004374 -0.000002056 -0.000000166 -0.000001090 -0.000000819 0.000000259 0.000001462 -0.000001186 -0.000001301 0.000000159 0.000000493 0.000000792 0.000000706 -0.000000408 0.000000848 0.000001447 0.000001686 0.000003209 0.000000143 0.000000929 -0.000001062 0.000000176 -0.000000095 0.000001049 0.000000016 -0.000000176 -0.000001690 0.000001070 -0.000000360 0.000000925 0.000000076 0.000003043 0.000002054 0.000001490 -0.000002500 0.000000693 -0.000000264 -0.000000386 0.000003803 0.000003511 0.000002401 0.000001001 -0.000001756 0.000000420 -0.000001139 -0.000000567 0.000001410 0.000000391 0.000001625 -0.000001592 0.000000321 -0.000001791 -0.000000121 -0.000000874 0.000000553 -0.000001841 -0.000001417 -0.000001224 0.000000788 -0.000000680 -0.000000626 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS3 PAULAPLA Optimization oxpoconazole CONF412 gas EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF412 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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/oxpoconazole/gas/CONF412/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 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7615 1.4242 1.4177 1.2164 1.5067 1.5027 1.3531 1.4454 1.3865 1.374 1.3097 1.3788 1.5315 1.5324 1.5435 1.5309 1.5351 1.0975 1.0896 1.5269 1.0949 1.0913 1.0917 1.0914 1.0885 1.0923 1.0939 1.0892 1.0901 1.0935 1.0876 1.5387 1.0935 1.0944 1.5101 1.0951 1.0952 1.3982 1.3989 1.3691 1.0757 1.0789 1.3933 1.0853 1.3929 1.0855 1.0788 1.3909 1.0826 1.3913 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.2332 110.5665 118.8031 130.1032 128.0738 124.6561 106.5506 105.5889 102.149 107.8771 110.3193 113.1291 111.4084 111.496 98.6134 113.8141 112.456 110.6593 109.3023 111.2749 105.015 111.2929 108.2428 110.9238 112.3667 108.9457 114.7051 106.0193 108.2082 109.9486 110.1918 107.4556 108.6037 110.9807 110.5315 108.5215 109.468 108.7002 111.0593 108.7327 112.2409 108.1538 108.8415 107.6744 110.8796 109.1183 111.5574 108.4357 109.2483 107.492 112.5318 109.7933 109.8221 109.2994 108.4579 106.761 124.9332 118.945 116.1218 111.6123 109.4663 109.1861 109.9664 109.7651 106.7182 121.1052 120.6884 118.1313 105.393 121.9607 132.5701 111.8202 121.5845 126.5884 121.3838 119.5578 119.0583 121.3971 119.5262 119.0761 110.6004 121.5843 127.8106 119.056 120.8754 120.0684 119.0357 120.8848 120.079 119.5075 119.4965 120.9957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -33.1735 -152.6209 85.3727 42.949 -77.1423 163.164 11.3359 127.0199 -106.4348 -176.1596 -60.4757 66.0697 12.3028 129.4898 -102.8074 -159.1023 -41.9153 85.7875 -4.45 175.5528 166.3618 -13.6354 106.939 -73.0636 -62.0071 117.9903 -172.1335 5.0627 -1.6036 175.5926 173.2418 -7.6514 2.3012 -178.592 -1.965 178.9826 0.8898 -178.3737 63.9875 -57.5335 -172.5563 -48.2368 -169.7577 75.2194 -174.7357 63.7434 -51.2795 61.6586 -57.5542 -178.2374 174.3789 55.166 -65.5171 -58.186 -177.3989 61.918 -32.2151 88.121 -149.6571 -151.7897 -31.4536 90.7683 85.3266 -154.3374 -32.1155 -44.5517 -163.4412 77.5442 65.4085 -53.481 -172.4955 -172.8611 68.2494 -50.7651 52.6929 172.0632 -69.3173 -55.7564 63.6139 -177.7666 -178.2727 -58.9024 59.7171 -179.7086 -57.7307 59.3673 -60.3592 61.6187 178.7168 57.9022 179.88 -63.0219 -177.1976 60.8247 -55.6651 60.5452 -61.4325 -177.9223 -55.4952 -177.4729 66.0373 -90.2416 86.5482 31.4475 -151.7628 148.5618 -34.6484 176.8327 -3.3085 -0.0369 179.8219 -176.851 3.4228 0.0322 -179.6939 0.4794 179.6852 -176.2901 2.9157 -0.0844 179.7473 -179.944 -0.1122 0.0937 -179.6425 179.821 0.0849 -179.9845 0.2147 0.1824 -179.6185 179.9799 -0.2192 -0.2817 179.5192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00141 0.00203 0.00255 0.00309 0.00319 0.00374 0.00425 0.00474 0.00736 0.01076 0.01235 0.01541 0.01559 0.01720 0.01744 0.01955 0.01996 0.02010 0.02233 0.02544 0.02603 0.02638 0.02819 0.02943 0.03323 0.03816 0.03847 0.03935 0.04049 0.04294 0.04387 0.04444 0.04449 0.04511 0.04551 0.04624 0.04648 0.04725 0.04780 0.04990 0.05272 0.05478 0.06015 0.06425 0.06786 0.07038 0.07574 0.07822 0.08366 0.08822 0.09400 0.09824 0.10062 0.10139 0.10586 0.11283 0.11496 0.11560 0.11788 0.11893 0.12095 0.12182 0.12418 0.12494 0.12622 0.13514 0.13774 0.14260 0.14604 0.14709 0.15112 0.15341 0.15521 0.15869 0.16039 0.16830 0.17900 0.18386 0.18652 0.19286 0.20039 0.20188 0.20509 0.20905 0.22500 0.23261 0.23409 0.23733 0.24023 0.24915 0.25298 0.26568 0.27220 0.27375 0.27921 0.28465 0.29209 0.30084 0.30626 0.31138 0.32229 0.32499 0.32740 0.32798 0.32899 0.33137 0.33230 0.33426 0.33500 0.33682 0.33762 0.33808 0.34096 0.34183 0.34373 0.34458 0.34745 0.34927 0.35127 0.35153 0.35435 0.35473 0.35937 0.36117 0.36700 0.36885 0.37026 0.37627 0.39558 0.41019 0.41824 0.43560 0.46190 0.46236 0.46301 0.50170 0.50384 0.57425 0.70922 0.81547 Angle between quadratic step and forces= 75.95 degrees. 1 2 0.00033292 0.00000008 0.00000005 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 R50 R51 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 A91 A92 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 3.32870 2.69129 2.67898 2.29858 2.84731 2.83976 2.55706 2.73143 2.62017 2.59642 2.47491 2.60548 2.89411 2.89574 2.91677 2.89289 2.90090 2.07395 2.05898 2.88545 2.06909 2.06224 2.06310 2.06253 2.05702 2.06419 2.06719 2.05825 2.05993 2.06646 2.05532 2.90773 2.06650 2.06806 2.85372 2.06945 2.06963 2.64215 2.64360 2.58724 2.03274 2.03881 2.63297 2.05094 2.63212 2.05123 2.03858 2.62836 2.04582 2.62914 2.04586 1.87157 1.92975 2.07351 2.27073 2.23531 2.17566 1.85966 1.84287 1.78284 1.88281 1.92544 1.97448 1.94444 1.94597 1.72113 1.98643 1.96273 1.93137 1.90768 1.94211 1.83286 1.94243 1.88919 1.93599 1.96117 1.90146 2.00198 1.85039 1.88859 1.91897 1.92321 1.87545 1.89549 1.93698 1.92914 1.89406 1.91058 1.89718 1.93835 1.89774 1.95897 1.88764 1.89964 1.87927 1.93521 1.90447 1.94704 1.89256 1.90674 1.87609 1.96405 1.91626 1.91676 1.90764 1.89295 1.86333 2.18050 2.07598 2.02671 1.94800 1.91055 1.90566 1.91928 1.91576 1.86258 2.11368 2.10641 2.06178 1.83945 2.12862 2.31378 1.95163 2.12205 2.20938 2.11855 2.08668 2.07796 2.11878 2.08613 2.07827 1.93034 2.12205 2.23072 2.07792 2.10967 2.09559 2.07756 2.10984 2.09577 2.08580 2.08561 2.11177 -0.57899 -2.66374 1.49004 0.74960 -1.34639 2.84775 0.19785 2.21691 -1.85764 -3.07457 -1.05550 1.15313 0.21472 2.26002 -1.79433 -2.77686 -0.73156 1.49727 -0.07767 3.06397 2.90356 -0.23798 1.86644 -1.27520 -1.08223 2.05932 -3.00430 0.08836 -0.02799 3.06467 3.02364 -0.13354 0.04016 -3.11702 -0.03430 3.12384 0.01553 -3.11321 1.11679 -1.00415 -3.01168 -0.84189 -2.96283 1.31283 -3.04971 1.11253 -0.89500 1.07615 -1.00451 -3.11083 3.04349 0.96283 -1.14349 -1.01554 -3.09619 1.08067 -0.56226 1.53800 -2.61201 -2.64923 -0.54897 1.58421 1.48923 -2.69370 -0.56052 -0.77757 -2.85259 1.35340 1.14159 -0.93342 -3.01062 -3.01699 1.19118 -0.88602 0.91966 3.00307 -1.20982 -0.97313 1.11027 -3.10261 -3.11145 -1.02804 1.04226 -3.13651 -1.00759 1.03616 -1.05347 1.07545 3.11920 1.01058 3.13950 -1.09994 -3.09268 1.06159 -0.97154 1.05671 -1.07220 -3.10533 -0.96857 -3.09749 1.15257 -1.57501 1.51055 0.54886 -2.64876 2.59289 -0.60473 3.08631 -0.05774 -0.00064 3.13848 -3.08663 0.05974 0.00056 -3.13625 0.00837 3.13610 -3.07684 0.05089 -0.00147 3.13718 -3.14062 -0.00196 0.00163 -3.13535 3.13847 0.00148 -3.14132 0.00375 0.00318 -3.13493 3.14124 -0.00383 -0.00492 3.13320 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 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2.06222 2.06309 2.06252 2.05702 2.06419 2.06719 2.05824 2.05993 2.06646 2.05533 2.90771 2.06650 2.06806 2.85374 2.06945 2.06964 2.64213 2.64361 2.58724 2.03274 2.03881 2.63296 2.05094 2.63213 2.05122 2.03858 2.62836 2.04582 2.62913 2.04586 1.87160 1.92975 2.07351 2.27072 2.23515 2.17576 1.85966 1.84287 1.78284 1.88279 1.92548 1.97450 1.94440 1.94596 1.72115 1.98646 1.96269 1.93133 1.90775 1.94208 1.83289 1.94242 1.88919 1.93597 1.96118 1.90145 2.00197 1.85039 1.88861 1.91895 1.92321 1.87547 1.89549 1.93699 1.92911 1.89407 1.91058 1.89718 1.93835 1.89774 1.95896 1.88764 1.89965 1.87929 1.93521 1.90450 1.94701 1.89256 1.90674 1.87611 1.96407 1.91623 1.91673 1.90759 1.89300 1.86335 2.18051 2.07600 2.02667 1.94801 1.91054 1.90571 1.91923 1.91578 1.86255 2.11371 2.10638 2.06179 1.83945 2.12860 2.31381 1.95163 2.12207 2.20936 2.11855 2.08666 2.07797 2.11877 2.08614 2.07826 1.93034 2.12204 2.23073 2.07791 2.10970 2.09557 2.07755 2.10984 2.09578 2.08578 2.08561 2.11179 -0.57899 -2.66376 1.49001 0.74951 -1.34647 2.84769 0.19794 2.21700 -1.85758 -3.07448 -1.05542 1.15318 0.21459 2.25986 -1.79454 -2.77699 -0.73171 1.49707 -0.07768 3.06392 2.90354 -0.23804 1.86587 -1.27574 -1.08238 2.05920 -3.00402 0.08883 -0.02806 3.06480 3.02334 -0.13386 0.04023 -3.11697 -0.03432 3.12383 0.01550 -3.11322 1.11677 -1.00414 -3.01170 -0.84192 -2.96283 1.31280 -3.04969 1.11258 -0.89498 1.07621 -1.00447 -3.11078 3.04355 0.96288 -1.14343 -1.01548 -3.09615 1.08072 -0.56212 1.53814 -2.61189 -2.64912 -0.54886 1.58430 1.48936 -2.69357 -0.56041 -0.77758 -2.85259 1.35339 1.14160 -0.93340 -3.01061 -3.01695 1.19123 -0.88598 0.91955 3.00297 -1.20990 -0.97329 1.11013 -3.10273 -3.11157 -1.02815 1.04216 -3.13592 -1.00706 1.03668 -1.05290 1.07596 3.11970 1.01115 3.14002 -1.09943 -3.09266 1.06167 -0.97145 1.05678 -1.07208 -3.10520 -0.96853 -3.09739 1.15267 -1.57557 1.51007 0.54827 -2.64927 2.59225 -0.60529 3.08635 -0.05770 -0.00068 3.13845 -3.08665 0.05969 0.00063 -3.13622 0.00843 3.13614 -3.07701 0.05070 -0.00147 3.13719 -3.14062 -0.00195 0.00159 -3.13539 3.13846 0.00148 -3.14135 0.00376 0.00314 -3.13492 3.14130 -0.00382 -0.00487 3.13320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001690 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.148902e-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 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7615 1.4242 1.4177 1.2164 1.5067 1.5027 1.3531 1.4454 1.3865 1.374 1.3097 1.3788 1.5315 1.5324 1.5435 1.5309 1.5351 1.0975 1.0896 1.5269 1.0949 1.0913 1.0917 1.0914 1.0885 1.0923 1.0939 1.0892 1.0901 1.0935 1.0876 1.5387 1.0935 1.0944 1.5101 1.0951 1.0952 1.3982 1.3989 1.3691 1.0757 1.0789 1.3933 1.0853 1.3929 1.0855 1.0788 1.3909 1.0826 1.3913 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.2332 110.5665 118.8031 130.1032 128.0738 124.6561 106.5506 105.5889 102.149 107.8771 110.3193 113.1291 111.4084 111.496 98.6134 113.8141 112.456 110.6593 109.3023 111.2749 105.015 111.2929 108.2428 110.9238 112.3667 108.9457 114.7051 106.0193 108.2082 109.9486 110.1918 107.4556 108.6037 110.9807 110.5315 108.5215 109.468 108.7002 111.0593 108.7327 112.2409 108.1538 108.8415 107.6744 110.8796 109.1183 111.5574 108.4357 109.2483 107.492 112.5318 109.7933 109.8221 109.2994 108.4579 106.761 124.9332 118.945 116.1218 111.6123 109.4663 109.1861 109.9664 109.7651 106.7182 121.1052 120.6884 118.1313 105.393 121.9607 132.5701 111.8202 121.5845 126.5884 121.3838 119.5578 119.0583 121.3971 119.5262 119.0761 110.6004 121.5843 127.8106 119.056 120.8754 120.0684 119.0357 120.8848 120.079 119.5075 119.4965 120.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -33.1735 -152.6209 85.3727 42.949 -77.1423 163.164 11.3359 127.0199 -106.4348 -176.1596 -60.4757 66.0697 12.3028 129.4898 -102.8074 -159.1023 -41.9153 85.7875 -4.45 175.5528 166.3618 -13.6354 106.939 -73.0636 -62.0071 117.9903 -172.1335 5.0627 -1.6036 175.5926 173.2418 -7.6514 2.3012 -178.592 -1.965 178.9826 0.8898 -178.3737 63.9875 -57.5335 -172.5563 -48.2368 -169.7577 75.2194 -174.7357 63.7434 -51.2795 61.6586 -57.5542 -178.2374 174.3789 55.166 -65.5171 -58.186 -177.3989 61.918 -32.2151 88.121 -149.6571 -151.7897 -31.4536 90.7683 85.3266 -154.3374 -32.1155 -44.5517 -163.4412 77.5442 65.4085 -53.481 -172.4955 -172.8611 68.2494 -50.7651 52.6929 172.0632 -69.3173 -55.7564 63.6139 -177.7666 -178.2727 -58.9024 59.7171 -179.7086 -57.7307 59.3673 -60.3592 61.6187 178.7168 57.9022 179.88 -63.0219 -177.1976 60.8247 -55.6651 60.5452 -61.4325 -177.9223 -55.4952 -177.4729 66.0373 -90.2416 86.5482 31.4475 -151.7628 148.5618 -34.6484 176.8327 -3.3085 -0.0369 179.8219 -176.851 3.4228 0.0322 -179.6939 0.4794 179.6852 -176.2901 2.9157 -0.0844 179.7473 -179.944 -0.1122 0.0937 -179.6425 179.821 0.0849 -179.9845 0.2147 0.1824 -179.6185 179.9799 -0.2192 -0.2817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 727 A 702 A 702 1109 727 96 96 2384.5690414536 49 49 49 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 -0.0615156384 0.000000 9.142672 0.000000 9.460726 4.141585 0.000000 8.934429 2.280724 2.279356 0.000000 9.095304 4.636434 2.295759 2.375382 0.000000 10.251612 6.704147 4.176595 4.497419 2.222770 0.000000 9.161566 1.424168 2.795763 1.506732 3.770664 5.930994 0.000000 9.094195 2.350716 3.694539 1.502738 2.975421 4.703822 2.473717 0.000000 9.687265 1.417655 4.484879 2.309834 4.366405 6.164104 2.287858 1.543488 0.000000 8.248801 2.390154 3.024269 2.535461 4.369479 6.586938 1.531497 3.646767 3.580325 0.000000 10.613672 2.427351 3.024110 2.510757 4.422490 6.401546 1.532362 3.446630 3.038274 2.532494 0.000000 10.252069 3.659249 4.241797 2.541545 3.025454 4.105976 3.672562 1.530852 2.528466 4.981319 4.204775 0.000000 7.872515 3.081923 4.544750 2.525277 3.462855 5.009159 3.427258 1.535090 2.511030 4.142496 4.712303 2.530882 0.000000 6.740019 2.984606 3.696176 2.984919 4.445930 6.583999 2.575205 3.798977 4.006127 1.526917 3.918581 5.247717 3.694494 0.000000 9.085939 3.561237 1.216356 1.353140 1.445412 3.599980 2.462893 2.590159 3.624940 3.059844 3.075142 3.135350 3.410896 3.476772 0.000000 6.067300 4.379713 4.640313 4.441876 5.605954 7.646802 3.938213 5.327902 5.505347 2.549453 5.078984 6.758073 5.098300 1.538706 4.694362 0.000000 4.558480 5.357827 5.644648 5.312903 6.148627 7.990152 5.096504 5.964817 6.306304 3.885643 6.391074 7.367510 5.349906 2.521863 5.532758 1.510124 0.000000 8.137982 5.274017 3.368748 3.206696 1.386536 2.259156 4.600689 3.493955 4.992647 4.967758 5.534382 3.644075 3.356694 4.603291 2.546268 5.624715 5.819684 0.000000 10.281776 5.697389 3.034389 3.465351 1.373968 1.309667 4.817820 3.901416 5.249216 5.554338 5.147655 3.417517 4.535284 5.782504 2.497124 6.917807 7.480260 2.212607 0.000000 4.022777 5.788736 6.831817 6.155051 7.191312 9.024758 5.848865 6.556510 6.713051 4.736707 7.194131 8.004363 5.762391 3.365911 6.591918 2.533156 1.398164 6.793560 8.550409 0.000000 4.022400 6.211603 5.709164 5.675572 5.952448 7.524604 5.778225 6.356661 6.993110 4.671427 7.067614 7.609030 5.650791 3.327944 5.614168 2.528607 1.398932 5.399844 7.201576 2.399229 0.000000 8.962237 6.484193 4.317335 4.366964 2.191967 1.378758 5.818589 4.493452 6.029347 6.283295 6.596930 4.217685 4.385064 5.969828 3.604058 6.947920 7.068808 1.369111 2.141661 8.035299 6.504791 0.000000 2.729599 6.919871 7.872700 7.162785 7.946326 9.581021 7.039269 7.418182 7.694198 6.020187 8.445918 8.789787 6.405615 4.570842 7.550379 3.819757 2.434163 7.331151 9.275898 1.393306 2.783693 8.460024 0.000000 2.729790 7.280342 6.911360 6.751161 6.834373 8.169386 6.979918 7.240390 7.941810 5.968240 8.337146 8.427874 6.304454 4.542527 6.705292 3.816534 2.434603 6.049314 8.037234 2.784141 1.392859 7.008035 2.421410 0.000000 1.761470 7.579661 7.893134 7.413214 7.774067 9.177275 7.523840 7.717711 8.247249 6.531146 8.942831 8.974014 6.645022 5.040156 7.586337 4.305999 2.797010 6.985127 9.030771 2.399618 2.399337 7.978762 1.390870 1.391282 0.000000 10.765582 2.084276 4.711318 2.797546 4.716975 6.367995 2.699261 2.190149 1.097488 4.156129 2.866609 2.593388 3.434357 4.861408 3.959565 6.341641 7.262724 5.548567 5.371704 7.723953 7.945375 6.462354 8.750525 8.948192 9.303972 0.000000 9.603453 2.040581 5.492280 3.251617 5.169626 6.853867 3.220375 2.202139 1.089564 4.315282 4.041409 3.057249 2.592348 4.491753 4.571836 5.930874 6.562589 5.594492 6.067144 6.753642 7.307886 6.599883 7.630699 8.129659 8.264335 1.779916 0.000000 8.644881 2.563189 3.971689 3.432280 5.425637 7.643604 2.114196 4.375257 3.939088 1.094917 2.747651 5.727937 4.883668 2.161275 4.080198 2.798749 4.207763 6.046917 6.575100 4.855048 5.214313 7.364704 6.213368 6.500273 6.911543 4.432019 4.559180 0.000000 8.583643 3.321572 2.470227 2.886984 4.260635 6.401050 2.140295 4.248403 4.386031 1.091289 2.680070 5.413777 4.844668 2.161640 2.927467 2.781748 4.168877 4.954436 5.337199 5.229848 4.746112 6.199130 6.496275 6.109656 6.855365 4.828034 5.232734 1.762555 0.000000 10.919583 2.680262 3.930257 3.440239 5.466873 7.483309 2.146496 4.271109 3.547819 2.740299 1.091744 5.129446 5.431389 4.199686 4.083250 5.179545 6.571981 6.521912 6.231796 7.267751 7.410399 7.635362 8.583479 8.705415 9.215359 3.359123 4.401679 2.503631 2.960099 0.000000 11.312765 2.684604 3.538252 2.736708 4.520672 6.296165 2.176478 3.293109 2.790454 3.484594 1.091442 3.709420 4.732334 4.739369 3.373472 6.021260 7.254403 5.699479 5.050188 8.003624 7.895063 6.630916 9.204428 9.109056 9.691798 2.252144 3.785695 3.722753 3.707067 1.772056 0.000000 10.817958 3.368401 2.421345 2.809542 4.211987 6.094193 2.168650 4.013773 3.938732 2.798099 1.088527 4.630112 5.264581 4.197376 2.865977 5.203608 6.546419 5.412122 4.806556 7.511571 7.074403 6.397650 8.760479 8.384849 9.134412 3.775226 4.989281 3.159643 2.499195 1.780149 1.771429 0.000000 11.091913 3.852914 4.038600 2.708012 3.203540 4.223301 3.665962 2.176791 2.826701 5.082325 3.784600 1.092322 3.482997 5.637863 3.131458 7.132608 7.914810 4.146440 3.332793 8.641020 8.188008 4.643695 9.528212 9.115364 9.734669 2.494883 3.551232 5.777720 5.383230 4.735475 3.111043 4.113675 0.000000 10.659508 4.040733 5.306394 3.447951 4.067801 4.934733 4.386674 2.148432 2.695794 5.728601 4.907484 1.093910 2.823240 5.933928 4.197752 7.459570 7.998737 4.519878 4.397455 8.484304 8.307480 4.999082 9.208688 9.044435 9.460878 2.679583 2.860510 6.368364 6.284458 5.719537 4.300557 5.474020 1.770423 0.000000 10.057057 4.496536 4.302845 2.968227 2.557406 3.189218 4.333815 2.189070 3.489658 5.477374 4.947164 1.089181 2.736575 5.569769 3.169742 7.009404 7.478073 2.948760 2.764081 8.182012 7.519117 3.275190 8.856828 8.242439 8.873375 3.666105 3.970273 6.345596 5.795193 5.941814 4.550698 5.198799 1.774242 1.762507 0.000000 7.095799 2.807301 4.666472 2.736693 4.000570 5.756860 3.248848 2.176588 2.722683 3.614270 4.701705 3.481734 1.090070 2.907328 3.686840 4.226785 4.418477 3.843204 5.228956 4.729103 4.876037 5.024825 5.422644 5.552408 5.788585 3.788726 2.727409 4.263223 4.427872 5.267374 4.930988 5.292352 4.323962 3.794726 3.763199 0.000000 8.286893 3.606507 5.560628 3.453388 4.352154 5.630577 4.243934 2.156821 2.761940 5.057760 5.433655 2.752469 1.093523 4.616995 4.401574 5.990437 6.148954 4.189581 5.267799 6.370338 6.492218 5.030350 6.901770 7.015465 7.198244 3.599205 2.440191 5.682943 5.836903 6.090753 5.302598 6.091676 3.782146 2.603040 3.010954 1.771432 0.000000 7.564547 3.992659 4.489158 2.872860 2.984893 4.262255 4.044060 2.183201 3.473871 4.617732 5.308135 2.793541 1.087627 4.026508 3.342224 5.308714 5.394130 2.515654 4.016407 5.922057 5.419018 3.457602 6.428036 5.963402 6.436048 4.303861 3.654055 5.494590 5.145360 6.127473 5.363421 5.679660 3.765220 3.223364 2.557308 1.775633 1.758890 0.000000 6.589217 2.662044 4.499046 3.244681 4.925418 7.024024 2.811367 3.633706 3.623469 2.158279 4.251535 5.153992 3.298122 1.093545 4.051880 2.162338 2.764936 4.989585 6.273574 3.158910 3.736204 6.346219 4.303032 4.746817 4.966494 4.591561 3.861745 2.503537 3.063669 4.456606 4.933920 4.764210 5.669758 5.661076 5.565643 2.334232 4.045101 3.823174 0.000000 6.508273 3.386702 3.253033 2.649038 3.593430 5.638480 2.824530 3.461780 4.088966 2.159261 4.205787 4.785568 3.217981 1.094372 2.881867 2.152104 2.712562 3.577894 4.953659 3.711571 3.056538 4.936595 4.702701 4.200003 4.889224 4.961036 4.620010 3.065615 2.515248 4.727721 4.916435 4.355688 5.253282 5.548161 4.912294 2.600304 4.236746 3.280618 1.756054 0.000000 6.542130 4.501687 5.333055 5.032821 6.481930 8.591350 4.229062 5.871939 5.770245 2.798102 5.227760 7.350469 5.725745 2.165634 5.438860 1.095108 2.146891 6.606369 7.783652 2.680175 3.382053 7.949280 4.056464 4.554925 4.807882 6.556761 6.130652 2.601421 3.132166 5.097543 6.201130 5.445152 7.673985 7.985135 7.728307 4.795846 6.535037 6.092382 2.498537 3.057508 0.000000 6.535944 4.939077 4.294610 4.648440 5.528197 7.498214 4.199775 5.756958 6.054649 2.753606 5.136740 7.084937 5.690272 2.162110 4.608638 1.095202 2.144415 5.626194 6.751140 3.372747 2.683408 6.886671 4.545789 4.055738 4.802270 6.792962 6.624415 3.094858 2.535999 5.276938 6.138106 5.031522 7.348849 7.896783 7.266405 4.946432 6.668331 5.784710 3.062140 2.513141 1.757486 0.000000 7.085588 5.049421 3.659431 3.260321 2.158367 3.316618 4.491343 3.532085 4.935558 4.617506 5.649889 4.056288 3.025615 3.951662 2.857598 4.871695 4.886840 1.075679 3.236389 5.802607 4.445376 2.241454 6.277300 5.036585 5.924768 5.669225 5.428867 5.669877 4.713296 6.540434 5.949555 5.625534 4.701073 4.849820 3.518836 3.253119 3.909761 2.164469 4.277744 2.880595 5.880402 4.978237 0.000000 11.206457 5.844072 3.071052 3.719761 2.145830 2.136281 4.898437 4.242941 5.392853 5.754306 4.897783 3.624738 5.162122 6.243649 2.777642 7.400991 8.130508 3.240545 1.078892 9.225276 7.951978 3.195667 10.050474 8.884547 9.882760 5.305405 6.293451 6.698131 5.462896 5.971661 4.686054 4.459202 3.203137 4.590283 3.184902 5.860171 5.863888 4.815029 6.767156 5.541468 8.184281 7.179372 4.215716 0.000000 4.871543 5.496112 7.112164 6.260944 7.615243 9.566723 5.732726 6.604218 6.507750 4.646607 7.012451 8.104567 5.910391 3.459555 6.869573 2.736778 2.151711 7.360844 8.987562 1.085308 3.386280 8.654759 2.141987 3.869415 3.379944 7.485219 6.474482 4.536423 5.269532 6.942953 7.812490 7.440612 8.702390 8.513456 8.419294 4.829809 6.441005 6.257474 3.056091 4.066867 2.478117 3.695891 6.417943 9.585387 0.000000 4.871649 6.267693 5.041956 5.391625 5.375951 6.867889 5.603564 6.246453 7.016014 4.526806 6.778689 7.394020 5.716096 3.393426 5.086030 2.728481 2.152192 4.880903 6.543405 3.386089 1.085464 5.928689 3.869122 2.141907 3.380072 7.889408 7.474236 5.200068 4.374788 7.207267 7.612806 6.630586 7.881829 8.197287 7.232110 5.085641 6.656589 5.383141 4.056843 2.935927 3.706601 2.488158 4.042807 7.266432 4.288121 0.000000 8.820462 7.358193 5.328364 5.328426 3.247269 2.150054 6.772301 5.334393 6.877136 7.160109 7.629992 5.046577 4.988799 6.683029 4.629578 7.562760 7.488538 2.202068 3.166037 8.388558 6.782959 1.078768 8.645568 7.082528 8.029601 7.366951 7.344896 8.240470 7.101826 8.654332 7.671944 7.452114 5.566449 5.704469 4.046442 5.600336 5.521292 3.962073 7.006794 5.613965 8.597969 7.525440 2.759111 4.182941 9.085638 6.247623 0.000000 2.863608 7.469632 8.812783 7.937567 8.841560 10.474734 7.753742 8.062241 8.216334 6.790766 9.162470 9.438495 6.988332 5.380900 8.436973 4.690708 3.416498 8.218319 10.178014 2.159040 3.866267 9.337010 1.082599 3.399423 2.148350 9.280032 8.025536 6.878822 7.356003 9.234812 9.886592 9.561537 10.214022 9.759328 9.552173 5.987718 7.351334 7.086606 4.953629 5.596261 4.757949 5.488027 7.160165 10.953313 2.476076 4.951672 9.494055 0.000000 2.863960 8.054377 7.245860 7.271473 7.005665 8.084609 7.658772 7.771801 8.624476 6.709459 8.984856 8.835732 6.824692 5.338732 7.060996 4.686088 3.417064 6.097442 8.101112 3.866733 2.158755 6.886205 3.399448 1.082623 2.148853 9.609000 8.851806 7.333625 6.744088 9.435224 9.729573 8.945684 9.524460 9.484640 8.524059 6.195883 7.540833 6.327723 5.626552 4.837208 5.498991 4.759371 5.140017 8.994035 4.951984 2.476166 6.827590 4.288457 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956839 0.1073463 0.0927237 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= 702 RedAO= T EigKep= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75045810375 -1513.75045810379 -0.000000000046 -1513.75045810 2 1.508138514069e+03 -8.313331739872e+03 2.906935241884e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15170 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= 780000000 NMat= 147 IRICut= 367 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.09% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.82D-14 1.00D-09 XBig12= 2.46D+02 6.14D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 6.09D+01 1.73D+00. 147 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 4.87D-01 5.51D-02. 147 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 2.44D-03 4.25D-03. 147 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 6.42D-06 2.39D-04. 133 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 1.04D-08 7.79D-06. 49 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 1.35D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 1.57D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 920 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.061 -16.916 266.734 -24.432 0.450 216.593 378.124 -20.151 405.203 -51.101 -6.753 352.555 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT190858S Wed Dec 1 09:29:52 2021 4.28127976e-01 -1.52533524e+00 1.08512905e+00 2.80061390e+02 -1.69159264e+01 2.66733533e+02 -2.44322440e+01 4.50189222e-01 2.16592830e+02 -3.0888 -0.0022 -0.0019 -0.0018 0.8721 3.3492 11.7607 19.4654 24.1421 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF412/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 oxpoconazole CONF412 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 727 A 702 A 702 1109 727 96 96 2384.5690414536 49 49 49 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 -0.0615156384 0.000000 9.142672 0.000000 9.460726 4.141585 0.000000 8.934429 2.280724 2.279356 0.000000 9.095304 4.636434 2.295759 2.375382 0.000000 10.251612 6.704147 4.176595 4.497419 2.222770 0.000000 9.161566 1.424168 2.795763 1.506732 3.770664 5.930994 0.000000 9.094195 2.350716 3.694539 1.502738 2.975421 4.703822 2.473717 0.000000 9.687265 1.417655 4.484879 2.309834 4.366405 6.164104 2.287858 1.543488 0.000000 8.248801 2.390154 3.024269 2.535461 4.369479 6.586938 1.531497 3.646767 3.580325 0.000000 10.613672 2.427351 3.024110 2.510757 4.422490 6.401546 1.532362 3.446630 3.038274 2.532494 0.000000 10.252069 3.659249 4.241797 2.541545 3.025454 4.105976 3.672562 1.530852 2.528466 4.981319 4.204775 0.000000 7.872515 3.081923 4.544750 2.525277 3.462855 5.009159 3.427258 1.535090 2.511030 4.142496 4.712303 2.530882 0.000000 6.740019 2.984606 3.696176 2.984919 4.445930 6.583999 2.575205 3.798977 4.006127 1.526917 3.918581 5.247717 3.694494 0.000000 9.085939 3.561237 1.216356 1.353140 1.445412 3.599980 2.462893 2.590159 3.624940 3.059844 3.075142 3.135350 3.410896 3.476772 0.000000 6.067300 4.379713 4.640313 4.441876 5.605954 7.646802 3.938213 5.327902 5.505347 2.549453 5.078984 6.758073 5.098300 1.538706 4.694362 0.000000 4.558480 5.357827 5.644648 5.312903 6.148627 7.990152 5.096504 5.964817 6.306304 3.885643 6.391074 7.367510 5.349906 2.521863 5.532758 1.510124 0.000000 8.137982 5.274017 3.368748 3.206696 1.386536 2.259156 4.600689 3.493955 4.992647 4.967758 5.534382 3.644075 3.356694 4.603291 2.546268 5.624715 5.819684 0.000000 10.281776 5.697389 3.034389 3.465351 1.373968 1.309667 4.817820 3.901416 5.249216 5.554338 5.147655 3.417517 4.535284 5.782504 2.497124 6.917807 7.480260 2.212607 0.000000 4.022777 5.788736 6.831817 6.155051 7.191312 9.024758 5.848865 6.556510 6.713051 4.736707 7.194131 8.004363 5.762391 3.365911 6.591918 2.533156 1.398164 6.793560 8.550409 0.000000 4.022400 6.211603 5.709164 5.675572 5.952448 7.524604 5.778225 6.356661 6.993110 4.671427 7.067614 7.609030 5.650791 3.327944 5.614168 2.528607 1.398932 5.399844 7.201576 2.399229 0.000000 8.962237 6.484193 4.317335 4.366964 2.191967 1.378758 5.818589 4.493452 6.029347 6.283295 6.596930 4.217685 4.385064 5.969828 3.604058 6.947920 7.068808 1.369111 2.141661 8.035299 6.504791 0.000000 2.729599 6.919871 7.872700 7.162785 7.946326 9.581021 7.039269 7.418182 7.694198 6.020187 8.445918 8.789787 6.405615 4.570842 7.550379 3.819757 2.434163 7.331151 9.275898 1.393306 2.783693 8.460024 0.000000 2.729790 7.280342 6.911360 6.751161 6.834373 8.169386 6.979918 7.240390 7.941810 5.968240 8.337146 8.427874 6.304454 4.542527 6.705292 3.816534 2.434603 6.049314 8.037234 2.784141 1.392859 7.008035 2.421410 0.000000 1.761470 7.579661 7.893134 7.413214 7.774067 9.177275 7.523840 7.717711 8.247249 6.531146 8.942831 8.974014 6.645022 5.040156 7.586337 4.305999 2.797010 6.985127 9.030771 2.399618 2.399337 7.978762 1.390870 1.391282 0.000000 10.765582 2.084276 4.711318 2.797546 4.716975 6.367995 2.699261 2.190149 1.097488 4.156129 2.866609 2.593388 3.434357 4.861408 3.959565 6.341641 7.262724 5.548567 5.371704 7.723953 7.945375 6.462354 8.750525 8.948192 9.303972 0.000000 9.603453 2.040581 5.492280 3.251617 5.169626 6.853867 3.220375 2.202139 1.089564 4.315282 4.041409 3.057249 2.592348 4.491753 4.571836 5.930874 6.562589 5.594492 6.067144 6.753642 7.307886 6.599883 7.630699 8.129659 8.264335 1.779916 0.000000 8.644881 2.563189 3.971689 3.432280 5.425637 7.643604 2.114196 4.375257 3.939088 1.094917 2.747651 5.727937 4.883668 2.161275 4.080198 2.798749 4.207763 6.046917 6.575100 4.855048 5.214313 7.364704 6.213368 6.500273 6.911543 4.432019 4.559180 0.000000 8.583643 3.321572 2.470227 2.886984 4.260635 6.401050 2.140295 4.248403 4.386031 1.091289 2.680070 5.413777 4.844668 2.161640 2.927467 2.781748 4.168877 4.954436 5.337199 5.229848 4.746112 6.199130 6.496275 6.109656 6.855365 4.828034 5.232734 1.762555 0.000000 10.919583 2.680262 3.930257 3.440239 5.466873 7.483309 2.146496 4.271109 3.547819 2.740299 1.091744 5.129446 5.431389 4.199686 4.083250 5.179545 6.571981 6.521912 6.231796 7.267751 7.410399 7.635362 8.583479 8.705415 9.215359 3.359123 4.401679 2.503631 2.960099 0.000000 11.312765 2.684604 3.538252 2.736708 4.520672 6.296165 2.176478 3.293109 2.790454 3.484594 1.091442 3.709420 4.732334 4.739369 3.373472 6.021260 7.254403 5.699479 5.050188 8.003624 7.895063 6.630916 9.204428 9.109056 9.691798 2.252144 3.785695 3.722753 3.707067 1.772056 0.000000 10.817958 3.368401 2.421345 2.809542 4.211987 6.094193 2.168650 4.013773 3.938732 2.798099 1.088527 4.630112 5.264581 4.197376 2.865977 5.203608 6.546419 5.412122 4.806556 7.511571 7.074403 6.397650 8.760479 8.384849 9.134412 3.775226 4.989281 3.159643 2.499195 1.780149 1.771429 0.000000 11.091913 3.852914 4.038600 2.708012 3.203540 4.223301 3.665962 2.176791 2.826701 5.082325 3.784600 1.092322 3.482997 5.637863 3.131458 7.132608 7.914810 4.146440 3.332793 8.641020 8.188008 4.643695 9.528212 9.115364 9.734669 2.494883 3.551232 5.777720 5.383230 4.735475 3.111043 4.113675 0.000000 10.659508 4.040733 5.306394 3.447951 4.067801 4.934733 4.386674 2.148432 2.695794 5.728601 4.907484 1.093910 2.823240 5.933928 4.197752 7.459570 7.998737 4.519878 4.397455 8.484304 8.307480 4.999082 9.208688 9.044435 9.460878 2.679583 2.860510 6.368364 6.284458 5.719537 4.300557 5.474020 1.770423 0.000000 10.057057 4.496536 4.302845 2.968227 2.557406 3.189218 4.333815 2.189070 3.489658 5.477374 4.947164 1.089181 2.736575 5.569769 3.169742 7.009404 7.478073 2.948760 2.764081 8.182012 7.519117 3.275190 8.856828 8.242439 8.873375 3.666105 3.970273 6.345596 5.795193 5.941814 4.550698 5.198799 1.774242 1.762507 0.000000 7.095799 2.807301 4.666472 2.736693 4.000570 5.756860 3.248848 2.176588 2.722683 3.614270 4.701705 3.481734 1.090070 2.907328 3.686840 4.226785 4.418477 3.843204 5.228956 4.729103 4.876037 5.024825 5.422644 5.552408 5.788585 3.788726 2.727409 4.263223 4.427872 5.267374 4.930988 5.292352 4.323962 3.794726 3.763199 0.000000 8.286893 3.606507 5.560628 3.453388 4.352154 5.630577 4.243934 2.156821 2.761940 5.057760 5.433655 2.752469 1.093523 4.616995 4.401574 5.990437 6.148954 4.189581 5.267799 6.370338 6.492218 5.030350 6.901770 7.015465 7.198244 3.599205 2.440191 5.682943 5.836903 6.090753 5.302598 6.091676 3.782146 2.603040 3.010954 1.771432 0.000000 7.564547 3.992659 4.489158 2.872860 2.984893 4.262255 4.044060 2.183201 3.473871 4.617732 5.308135 2.793541 1.087627 4.026508 3.342224 5.308714 5.394130 2.515654 4.016407 5.922057 5.419018 3.457602 6.428036 5.963402 6.436048 4.303861 3.654055 5.494590 5.145360 6.127473 5.363421 5.679660 3.765220 3.223364 2.557308 1.775633 1.758890 0.000000 6.589217 2.662044 4.499046 3.244681 4.925418 7.024024 2.811367 3.633706 3.623469 2.158279 4.251535 5.153992 3.298122 1.093545 4.051880 2.162338 2.764936 4.989585 6.273574 3.158910 3.736204 6.346219 4.303032 4.746817 4.966494 4.591561 3.861745 2.503537 3.063669 4.456606 4.933920 4.764210 5.669758 5.661076 5.565643 2.334232 4.045101 3.823174 0.000000 6.508273 3.386702 3.253033 2.649038 3.593430 5.638480 2.824530 3.461780 4.088966 2.159261 4.205787 4.785568 3.217981 1.094372 2.881867 2.152104 2.712562 3.577894 4.953659 3.711571 3.056538 4.936595 4.702701 4.200003 4.889224 4.961036 4.620010 3.065615 2.515248 4.727721 4.916435 4.355688 5.253282 5.548161 4.912294 2.600304 4.236746 3.280618 1.756054 0.000000 6.542130 4.501687 5.333055 5.032821 6.481930 8.591350 4.229062 5.871939 5.770245 2.798102 5.227760 7.350469 5.725745 2.165634 5.438860 1.095108 2.146891 6.606369 7.783652 2.680175 3.382053 7.949280 4.056464 4.554925 4.807882 6.556761 6.130652 2.601421 3.132166 5.097543 6.201130 5.445152 7.673985 7.985135 7.728307 4.795846 6.535037 6.092382 2.498537 3.057508 0.000000 6.535944 4.939077 4.294610 4.648440 5.528197 7.498214 4.199775 5.756958 6.054649 2.753606 5.136740 7.084937 5.690272 2.162110 4.608638 1.095202 2.144415 5.626194 6.751140 3.372747 2.683408 6.886671 4.545789 4.055738 4.802270 6.792962 6.624415 3.094858 2.535999 5.276938 6.138106 5.031522 7.348849 7.896783 7.266405 4.946432 6.668331 5.784710 3.062140 2.513141 1.757486 0.000000 7.085588 5.049421 3.659431 3.260321 2.158367 3.316618 4.491343 3.532085 4.935558 4.617506 5.649889 4.056288 3.025615 3.951662 2.857598 4.871695 4.886840 1.075679 3.236389 5.802607 4.445376 2.241454 6.277300 5.036585 5.924768 5.669225 5.428867 5.669877 4.713296 6.540434 5.949555 5.625534 4.701073 4.849820 3.518836 3.253119 3.909761 2.164469 4.277744 2.880595 5.880402 4.978237 0.000000 11.206457 5.844072 3.071052 3.719761 2.145830 2.136281 4.898437 4.242941 5.392853 5.754306 4.897783 3.624738 5.162122 6.243649 2.777642 7.400991 8.130508 3.240545 1.078892 9.225276 7.951978 3.195667 10.050474 8.884547 9.882760 5.305405 6.293451 6.698131 5.462896 5.971661 4.686054 4.459202 3.203137 4.590283 3.184902 5.860171 5.863888 4.815029 6.767156 5.541468 8.184281 7.179372 4.215716 0.000000 4.871543 5.496112 7.112164 6.260944 7.615243 9.566723 5.732726 6.604218 6.507750 4.646607 7.012451 8.104567 5.910391 3.459555 6.869573 2.736778 2.151711 7.360844 8.987562 1.085308 3.386280 8.654759 2.141987 3.869415 3.379944 7.485219 6.474482 4.536423 5.269532 6.942953 7.812490 7.440612 8.702390 8.513456 8.419294 4.829809 6.441005 6.257474 3.056091 4.066867 2.478117 3.695891 6.417943 9.585387 0.000000 4.871649 6.267693 5.041956 5.391625 5.375951 6.867889 5.603564 6.246453 7.016014 4.526806 6.778689 7.394020 5.716096 3.393426 5.086030 2.728481 2.152192 4.880903 6.543405 3.386089 1.085464 5.928689 3.869122 2.141907 3.380072 7.889408 7.474236 5.200068 4.374788 7.207267 7.612806 6.630586 7.881829 8.197287 7.232110 5.085641 6.656589 5.383141 4.056843 2.935927 3.706601 2.488158 4.042807 7.266432 4.288121 0.000000 8.820462 7.358193 5.328364 5.328426 3.247269 2.150054 6.772301 5.334393 6.877136 7.160109 7.629992 5.046577 4.988799 6.683029 4.629578 7.562760 7.488538 2.202068 3.166037 8.388558 6.782959 1.078768 8.645568 7.082528 8.029601 7.366951 7.344896 8.240470 7.101826 8.654332 7.671944 7.452114 5.566449 5.704469 4.046442 5.600336 5.521292 3.962073 7.006794 5.613965 8.597969 7.525440 2.759111 4.182941 9.085638 6.247623 0.000000 2.863608 7.469632 8.812783 7.937567 8.841560 10.474734 7.753742 8.062241 8.216334 6.790766 9.162470 9.438495 6.988332 5.380900 8.436973 4.690708 3.416498 8.218319 10.178014 2.159040 3.866267 9.337010 1.082599 3.399423 2.148350 9.280032 8.025536 6.878822 7.356003 9.234812 9.886592 9.561537 10.214022 9.759328 9.552173 5.987718 7.351334 7.086606 4.953629 5.596261 4.757949 5.488027 7.160165 10.953313 2.476076 4.951672 9.494055 0.000000 2.863960 8.054377 7.245860 7.271473 7.005665 8.084609 7.658772 7.771801 8.624476 6.709459 8.984856 8.835732 6.824692 5.338732 7.060996 4.686088 3.417064 6.097442 8.101112 3.866733 2.158755 6.886205 3.399448 1.082623 2.148853 9.609000 8.851806 7.333625 6.744088 9.435224 9.729573 8.945684 9.524460 9.484640 8.524059 6.195883 7.540833 6.327723 5.626552 4.837208 5.498991 4.759371 5.140017 8.994035 4.951984 2.476166 6.827590 4.288457 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956839 0.1073463 0.0927237 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= 702 RedAO= T EigKep= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75045810385 -1513.75045810 1 1.508138514150e+03 -8.313331739443e+03 2.906935241374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. PT1183.500S Wed Dec 1 09:30:45 2021 GINC-BELVIS3 PAULAPLA 01-Dec-2021 0 Wavefunction oxpoconazole CONF412 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7504581 RMSD=3.012e-09 Dipole=1.2248158,1.3027805,-0.7000252 Quadrupole=4.9759442,-8.7149589,3.7390147,6.3874513,-6.1653673,4.6663115 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.9753565657 1.5221808996 -2.0590922377 0 2.981935503 1.6072082307 -0.2293012931 0 1.8334710995 -1.3267044152 2.458804913 0 2.3717788945 -0.4967625515 0.4052989722 0 1.5941535437 -2.727257915 0.655561302 0 1.6156687878 -4.9299151731 0.3580003592 0 2.6540036317 0.8793846677 0.9501007264 0 2.8084386572 -0.5964307365 -1.0291399531 0 3.6309305188 0.7070567742 -1.1115028581 0 1.4256105752 1.5392349538 1.5834500083 0 3.8442477595 0.8656523326 1.9151205589 0 3.6915136981 -1.8117844338 -1.3234190898 0 1.6288789624 -0.5148532303 -2.0081620028 0 0.1593311126 1.4800807509 0.7322670717 0 1.9422570361 -1.4586867992 1.2545336156 0 -1.040428256 2.1628931253 1.411945049 0 -2.2966478691 2.0332202186 0.5839525075 0 0.4799301903 -3.0340323367 -0.1105186637 0 2.2207955893 -3.9188757735 0.9297063099 0 -2.6356214212 2.9974180676 -0.3701339358 0 -3.1189760668 0.9080608864 0.7056230172 0 0.5207540237 -4.3914871416 -0.2840520456 0 -3.7581481348 2.8511571854 -1.1824407241 0 -4.2456596998 0.7425805166 -0.0964091937 0 -4.5536217857 1.719393625 -1.0380364822 0 4.6716384554 0.5335780616 -0.8093243653 0 3.620411003 1.1415173927 -2.1106441415 0 1.7038441598 2.5821513842 1.7671726762 0 1.2495120868 1.0716328571 2.5536303078 0 4.0713311527 1.8940603835 2.202722092 0 4.7276365999 0.4354055647 1.4399816137 0 3.6080553889 0.28399246 2.8043759554 0 4.4545679189 -1.9385026798 -0.5521486994 0 4.1972084081 -1.6550718341 -2.280682442 0 3.1138964624 -2.731897547 -1.4013013915 0 1.0217626003 0.3690378716 -1.8122078357 0 2.0147782323 -0.4498999829 -3.0292666666 0 1.0007483353 -1.4009734711 -1.9518178716 0 0.3423326869 1.9520492069 -0.2370610894 0 -0.1039972523 0.437146619 0.5307828091 0 -0.8111514474 3.220383355 1.5804894644 0 -1.1989037901 1.7138060835 2.3981874281 0 -0.2315646908 -2.2836255017 -0.4067435295 0 3.1119169387 -3.9622370802 1.5363614999 0 -2.0153954719 3.8809709776 -0.4821509058 0 -2.8797338366 0.1477923479 1.4424990471 0 -0.1794062087 -5.010712566 -0.8226390182 0 -4.0152353174 3.6048824073 -1.9158066634 0 -4.8795391853 -0.1287497078 0.0087274441 Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF412/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 oxpoconazole CONF412 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 727 A 702 A 702 1109 727 96 96 2384.5690414536 49 49 49 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 -0.0615156384 0.000000 9.142672 0.000000 9.460726 4.141585 0.000000 8.934429 2.280724 2.279356 0.000000 9.095304 4.636434 2.295759 2.375382 0.000000 10.251612 6.704147 4.176595 4.497419 2.222770 0.000000 9.161566 1.424168 2.795763 1.506732 3.770664 5.930994 0.000000 9.094195 2.350716 3.694539 1.502738 2.975421 4.703822 2.473717 0.000000 9.687265 1.417655 4.484879 2.309834 4.366405 6.164104 2.287858 1.543488 0.000000 8.248801 2.390154 3.024269 2.535461 4.369479 6.586938 1.531497 3.646767 3.580325 0.000000 10.613672 2.427351 3.024110 2.510757 4.422490 6.401546 1.532362 3.446630 3.038274 2.532494 0.000000 10.252069 3.659249 4.241797 2.541545 3.025454 4.105976 3.672562 1.530852 2.528466 4.981319 4.204775 0.000000 7.872515 3.081923 4.544750 2.525277 3.462855 5.009159 3.427258 1.535090 2.511030 4.142496 4.712303 2.530882 0.000000 6.740019 2.984606 3.696176 2.984919 4.445930 6.583999 2.575205 3.798977 4.006127 1.526917 3.918581 5.247717 3.694494 0.000000 9.085939 3.561237 1.216356 1.353140 1.445412 3.599980 2.462893 2.590159 3.624940 3.059844 3.075142 3.135350 3.410896 3.476772 0.000000 6.067300 4.379713 4.640313 4.441876 5.605954 7.646802 3.938213 5.327902 5.505347 2.549453 5.078984 6.758073 5.098300 1.538706 4.694362 0.000000 4.558480 5.357827 5.644648 5.312903 6.148627 7.990152 5.096504 5.964817 6.306304 3.885643 6.391074 7.367510 5.349906 2.521863 5.532758 1.510124 0.000000 8.137982 5.274017 3.368748 3.206696 1.386536 2.259156 4.600689 3.493955 4.992647 4.967758 5.534382 3.644075 3.356694 4.603291 2.546268 5.624715 5.819684 0.000000 10.281776 5.697389 3.034389 3.465351 1.373968 1.309667 4.817820 3.901416 5.249216 5.554338 5.147655 3.417517 4.535284 5.782504 2.497124 6.917807 7.480260 2.212607 0.000000 4.022777 5.788736 6.831817 6.155051 7.191312 9.024758 5.848865 6.556510 6.713051 4.736707 7.194131 8.004363 5.762391 3.365911 6.591918 2.533156 1.398164 6.793560 8.550409 0.000000 4.022400 6.211603 5.709164 5.675572 5.952448 7.524604 5.778225 6.356661 6.993110 4.671427 7.067614 7.609030 5.650791 3.327944 5.614168 2.528607 1.398932 5.399844 7.201576 2.399229 0.000000 8.962237 6.484193 4.317335 4.366964 2.191967 1.378758 5.818589 4.493452 6.029347 6.283295 6.596930 4.217685 4.385064 5.969828 3.604058 6.947920 7.068808 1.369111 2.141661 8.035299 6.504791 0.000000 2.729599 6.919871 7.872700 7.162785 7.946326 9.581021 7.039269 7.418182 7.694198 6.020187 8.445918 8.789787 6.405615 4.570842 7.550379 3.819757 2.434163 7.331151 9.275898 1.393306 2.783693 8.460024 0.000000 2.729790 7.280342 6.911360 6.751161 6.834373 8.169386 6.979918 7.240390 7.941810 5.968240 8.337146 8.427874 6.304454 4.542527 6.705292 3.816534 2.434603 6.049314 8.037234 2.784141 1.392859 7.008035 2.421410 0.000000 1.761470 7.579661 7.893134 7.413214 7.774067 9.177275 7.523840 7.717711 8.247249 6.531146 8.942831 8.974014 6.645022 5.040156 7.586337 4.305999 2.797010 6.985127 9.030771 2.399618 2.399337 7.978762 1.390870 1.391282 0.000000 10.765582 2.084276 4.711318 2.797546 4.716975 6.367995 2.699261 2.190149 1.097488 4.156129 2.866609 2.593388 3.434357 4.861408 3.959565 6.341641 7.262724 5.548567 5.371704 7.723953 7.945375 6.462354 8.750525 8.948192 9.303972 0.000000 9.603453 2.040581 5.492280 3.251617 5.169626 6.853867 3.220375 2.202139 1.089564 4.315282 4.041409 3.057249 2.592348 4.491753 4.571836 5.930874 6.562589 5.594492 6.067144 6.753642 7.307886 6.599883 7.630699 8.129659 8.264335 1.779916 0.000000 8.644881 2.563189 3.971689 3.432280 5.425637 7.643604 2.114196 4.375257 3.939088 1.094917 2.747651 5.727937 4.883668 2.161275 4.080198 2.798749 4.207763 6.046917 6.575100 4.855048 5.214313 7.364704 6.213368 6.500273 6.911543 4.432019 4.559180 0.000000 8.583643 3.321572 2.470227 2.886984 4.260635 6.401050 2.140295 4.248403 4.386031 1.091289 2.680070 5.413777 4.844668 2.161640 2.927467 2.781748 4.168877 4.954436 5.337199 5.229848 4.746112 6.199130 6.496275 6.109656 6.855365 4.828034 5.232734 1.762555 0.000000 10.919583 2.680262 3.930257 3.440239 5.466873 7.483309 2.146496 4.271109 3.547819 2.740299 1.091744 5.129446 5.431389 4.199686 4.083250 5.179545 6.571981 6.521912 6.231796 7.267751 7.410399 7.635362 8.583479 8.705415 9.215359 3.359123 4.401679 2.503631 2.960099 0.000000 11.312765 2.684604 3.538252 2.736708 4.520672 6.296165 2.176478 3.293109 2.790454 3.484594 1.091442 3.709420 4.732334 4.739369 3.373472 6.021260 7.254403 5.699479 5.050188 8.003624 7.895063 6.630916 9.204428 9.109056 9.691798 2.252144 3.785695 3.722753 3.707067 1.772056 0.000000 10.817958 3.368401 2.421345 2.809542 4.211987 6.094193 2.168650 4.013773 3.938732 2.798099 1.088527 4.630112 5.264581 4.197376 2.865977 5.203608 6.546419 5.412122 4.806556 7.511571 7.074403 6.397650 8.760479 8.384849 9.134412 3.775226 4.989281 3.159643 2.499195 1.780149 1.771429 0.000000 11.091913 3.852914 4.038600 2.708012 3.203540 4.223301 3.665962 2.176791 2.826701 5.082325 3.784600 1.092322 3.482997 5.637863 3.131458 7.132608 7.914810 4.146440 3.332793 8.641020 8.188008 4.643695 9.528212 9.115364 9.734669 2.494883 3.551232 5.777720 5.383230 4.735475 3.111043 4.113675 0.000000 10.659508 4.040733 5.306394 3.447951 4.067801 4.934733 4.386674 2.148432 2.695794 5.728601 4.907484 1.093910 2.823240 5.933928 4.197752 7.459570 7.998737 4.519878 4.397455 8.484304 8.307480 4.999082 9.208688 9.044435 9.460878 2.679583 2.860510 6.368364 6.284458 5.719537 4.300557 5.474020 1.770423 0.000000 10.057057 4.496536 4.302845 2.968227 2.557406 3.189218 4.333815 2.189070 3.489658 5.477374 4.947164 1.089181 2.736575 5.569769 3.169742 7.009404 7.478073 2.948760 2.764081 8.182012 7.519117 3.275190 8.856828 8.242439 8.873375 3.666105 3.970273 6.345596 5.795193 5.941814 4.550698 5.198799 1.774242 1.762507 0.000000 7.095799 2.807301 4.666472 2.736693 4.000570 5.756860 3.248848 2.176588 2.722683 3.614270 4.701705 3.481734 1.090070 2.907328 3.686840 4.226785 4.418477 3.843204 5.228956 4.729103 4.876037 5.024825 5.422644 5.552408 5.788585 3.788726 2.727409 4.263223 4.427872 5.267374 4.930988 5.292352 4.323962 3.794726 3.763199 0.000000 8.286893 3.606507 5.560628 3.453388 4.352154 5.630577 4.243934 2.156821 2.761940 5.057760 5.433655 2.752469 1.093523 4.616995 4.401574 5.990437 6.148954 4.189581 5.267799 6.370338 6.492218 5.030350 6.901770 7.015465 7.198244 3.599205 2.440191 5.682943 5.836903 6.090753 5.302598 6.091676 3.782146 2.603040 3.010954 1.771432 0.000000 7.564547 3.992659 4.489158 2.872860 2.984893 4.262255 4.044060 2.183201 3.473871 4.617732 5.308135 2.793541 1.087627 4.026508 3.342224 5.308714 5.394130 2.515654 4.016407 5.922057 5.419018 3.457602 6.428036 5.963402 6.436048 4.303861 3.654055 5.494590 5.145360 6.127473 5.363421 5.679660 3.765220 3.223364 2.557308 1.775633 1.758890 0.000000 6.589217 2.662044 4.499046 3.244681 4.925418 7.024024 2.811367 3.633706 3.623469 2.158279 4.251535 5.153992 3.298122 1.093545 4.051880 2.162338 2.764936 4.989585 6.273574 3.158910 3.736204 6.346219 4.303032 4.746817 4.966494 4.591561 3.861745 2.503537 3.063669 4.456606 4.933920 4.764210 5.669758 5.661076 5.565643 2.334232 4.045101 3.823174 0.000000 6.508273 3.386702 3.253033 2.649038 3.593430 5.638480 2.824530 3.461780 4.088966 2.159261 4.205787 4.785568 3.217981 1.094372 2.881867 2.152104 2.712562 3.577894 4.953659 3.711571 3.056538 4.936595 4.702701 4.200003 4.889224 4.961036 4.620010 3.065615 2.515248 4.727721 4.916435 4.355688 5.253282 5.548161 4.912294 2.600304 4.236746 3.280618 1.756054 0.000000 6.542130 4.501687 5.333055 5.032821 6.481930 8.591350 4.229062 5.871939 5.770245 2.798102 5.227760 7.350469 5.725745 2.165634 5.438860 1.095108 2.146891 6.606369 7.783652 2.680175 3.382053 7.949280 4.056464 4.554925 4.807882 6.556761 6.130652 2.601421 3.132166 5.097543 6.201130 5.445152 7.673985 7.985135 7.728307 4.795846 6.535037 6.092382 2.498537 3.057508 0.000000 6.535944 4.939077 4.294610 4.648440 5.528197 7.498214 4.199775 5.756958 6.054649 2.753606 5.136740 7.084937 5.690272 2.162110 4.608638 1.095202 2.144415 5.626194 6.751140 3.372747 2.683408 6.886671 4.545789 4.055738 4.802270 6.792962 6.624415 3.094858 2.535999 5.276938 6.138106 5.031522 7.348849 7.896783 7.266405 4.946432 6.668331 5.784710 3.062140 2.513141 1.757486 0.000000 7.085588 5.049421 3.659431 3.260321 2.158367 3.316618 4.491343 3.532085 4.935558 4.617506 5.649889 4.056288 3.025615 3.951662 2.857598 4.871695 4.886840 1.075679 3.236389 5.802607 4.445376 2.241454 6.277300 5.036585 5.924768 5.669225 5.428867 5.669877 4.713296 6.540434 5.949555 5.625534 4.701073 4.849820 3.518836 3.253119 3.909761 2.164469 4.277744 2.880595 5.880402 4.978237 0.000000 11.206457 5.844072 3.071052 3.719761 2.145830 2.136281 4.898437 4.242941 5.392853 5.754306 4.897783 3.624738 5.162122 6.243649 2.777642 7.400991 8.130508 3.240545 1.078892 9.225276 7.951978 3.195667 10.050474 8.884547 9.882760 5.305405 6.293451 6.698131 5.462896 5.971661 4.686054 4.459202 3.203137 4.590283 3.184902 5.860171 5.863888 4.815029 6.767156 5.541468 8.184281 7.179372 4.215716 0.000000 4.871543 5.496112 7.112164 6.260944 7.615243 9.566723 5.732726 6.604218 6.507750 4.646607 7.012451 8.104567 5.910391 3.459555 6.869573 2.736778 2.151711 7.360844 8.987562 1.085308 3.386280 8.654759 2.141987 3.869415 3.379944 7.485219 6.474482 4.536423 5.269532 6.942953 7.812490 7.440612 8.702390 8.513456 8.419294 4.829809 6.441005 6.257474 3.056091 4.066867 2.478117 3.695891 6.417943 9.585387 0.000000 4.871649 6.267693 5.041956 5.391625 5.375951 6.867889 5.603564 6.246453 7.016014 4.526806 6.778689 7.394020 5.716096 3.393426 5.086030 2.728481 2.152192 4.880903 6.543405 3.386089 1.085464 5.928689 3.869122 2.141907 3.380072 7.889408 7.474236 5.200068 4.374788 7.207267 7.612806 6.630586 7.881829 8.197287 7.232110 5.085641 6.656589 5.383141 4.056843 2.935927 3.706601 2.488158 4.042807 7.266432 4.288121 0.000000 8.820462 7.358193 5.328364 5.328426 3.247269 2.150054 6.772301 5.334393 6.877136 7.160109 7.629992 5.046577 4.988799 6.683029 4.629578 7.562760 7.488538 2.202068 3.166037 8.388558 6.782959 1.078768 8.645568 7.082528 8.029601 7.366951 7.344896 8.240470 7.101826 8.654332 7.671944 7.452114 5.566449 5.704469 4.046442 5.600336 5.521292 3.962073 7.006794 5.613965 8.597969 7.525440 2.759111 4.182941 9.085638 6.247623 0.000000 2.863608 7.469632 8.812783 7.937567 8.841560 10.474734 7.753742 8.062241 8.216334 6.790766 9.162470 9.438495 6.988332 5.380900 8.436973 4.690708 3.416498 8.218319 10.178014 2.159040 3.866267 9.337010 1.082599 3.399423 2.148350 9.280032 8.025536 6.878822 7.356003 9.234812 9.886592 9.561537 10.214022 9.759328 9.552173 5.987718 7.351334 7.086606 4.953629 5.596261 4.757949 5.488027 7.160165 10.953313 2.476076 4.951672 9.494055 0.000000 2.863960 8.054377 7.245860 7.271473 7.005665 8.084609 7.658772 7.771801 8.624476 6.709459 8.984856 8.835732 6.824692 5.338732 7.060996 4.686088 3.417064 6.097442 8.101112 3.866733 2.158755 6.886205 3.399448 1.082623 2.148853 9.609000 8.851806 7.333625 6.744088 9.435224 9.729573 8.945684 9.524460 9.484640 8.524059 6.195883 7.540833 6.327723 5.626552 4.837208 5.498991 4.759371 5.140017 8.994035 4.951984 2.476166 6.827590 4.288457 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956839 0.1073463 0.0927237 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= 702 RedAO= T EigKep= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75045810385 -1513.75045810 1 1.508138514150e+03 -8.313331739443e+03 2.906935241374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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 5.0596 245.05 0.0065 0.000 94 98 -0.34802 95 97 0.60524 -1513.56452161 2 Singlet-A 5.2163 237.68 0.0173 0.000 92 99 0.10833 96 98 0.12438 96 99 0.64106 96 101 -0.12445 96 103 -0.11015 3 Singlet-A 5.4562 227.24 0.0006 0.000 96 97 0.70428 4 Singlet-A 5.5465 223.54 0.0009 0.000 96 98 0.69035 96 99 -0.11902 5 Singlet-A 5.5992 221.43 0.1662 0.000 94 97 0.26529 95 98 0.64193 6 Singlet-A 5.6962 217.66 0.0060 0.000 89 99 0.26305 90 99 -0.13051 91 99 -0.25131 92 99 0.49578 93 99 -0.10631 96 99 -0.17944 7 Singlet-A 5.7217 216.69 0.0019 0.000 95 99 0.69809 8 Singlet-A 5.7714 214.83 0.0010 0.000 95 100 0.43712 95 101 0.48009 95 103 -0.10926 95 105 0.18821 9 Singlet-A 5.8164 213.16 0.0048 0.000 96 100 0.65733 96 102 -0.10224 96 104 -0.16304 10 Singlet-A 5.9894 207.01 0.0425 0.000 91 99 0.10772 92 99 0.17933 93 99 0.17527 96 99 0.12274 96 101 0.57546 96 103 0.15843 PT76808.200S Wed Dec 1 10:24:11 2021 GINC-BELVIS3 PAULAPLA 01-Dec-2021 0 Electronic spectrum oxpoconazoleCONF412 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7504581 RMSD=3.065e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.9753565657 1.5221808996 -2.0590922377 0 2.981935503 1.6072082307 -0.2293012931 0 1.8334710995 -1.3267044152 2.458804913 0 2.3717788945 -0.4967625515 0.4052989722 0 1.5941535437 -2.727257915 0.655561302 0 1.6156687878 -4.9299151731 0.3580003592 0 2.6540036317 0.8793846677 0.9501007264 0 2.8084386572 -0.5964307365 -1.0291399531 0 3.6309305188 0.7070567742 -1.1115028581 0 1.4256105752 1.5392349538 1.5834500083 0 3.8442477595 0.8656523326 1.9151205589 0 3.6915136981 -1.8117844338 -1.3234190898 0 1.6288789624 -0.5148532303 -2.0081620028 0 0.1593311126 1.4800807509 0.7322670717 0 1.9422570361 -1.4586867992 1.2545336156 0 -1.040428256 2.1628931253 1.411945049 0 -2.2966478691 2.0332202186 0.5839525075 0 0.4799301903 -3.0340323367 -0.1105186637 0 2.2207955893 -3.9188757735 0.9297063099 0 -2.6356214212 2.9974180676 -0.3701339358 0 -3.1189760668 0.9080608864 0.7056230172 0 0.5207540237 -4.3914871416 -0.2840520456 0 -3.7581481348 2.8511571854 -1.1824407241 0 -4.2456596998 0.7425805166 -0.0964091937 0 -4.5536217857 1.719393625 -1.0380364822 0 4.6716384554 0.5335780616 -0.8093243653 0 3.620411003 1.1415173927 -2.1106441415 0 1.7038441598 2.5821513842 1.7671726762 0 1.2495120868 1.0716328571 2.5536303078 0 4.0713311527 1.8940603835 2.202722092 0 4.7276365999 0.4354055647 1.4399816137 0 3.6080553889 0.28399246 2.8043759554 0 4.4545679189 -1.9385026798 -0.5521486994 0 4.1972084081 -1.6550718341 -2.280682442 0 3.1138964624 -2.731897547 -1.4013013915 0 1.0217626003 0.3690378716 -1.8122078357 0 2.0147782323 -0.4498999829 -3.0292666666 0 1.0007483353 -1.4009734711 -1.9518178716 0 0.3423326869 1.9520492069 -0.2370610894 0 -0.1039972523 0.437146619 0.5307828091 0 -0.8111514474 3.220383355 1.5804894644 0 -1.1989037901 1.7138060835 2.3981874281 0 -0.2315646908 -2.2836255017 -0.4067435295 0 3.1119169387 -3.9622370802 1.5363614999 0 -2.0153954719 3.8809709776 -0.4821509058 0 -2.8797338366 0.1477923479 1.4424990471 0 -0.1794062087 -5.010712566 -0.8226390182 0 -4.0152353174 3.6048824073 -1.9158066634 0 -4.8795391853 -0.1287497078 0.0087274441 Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF412/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 oxpoconazole CONF412 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 48 49 35 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 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 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 1349 A 1199 A 1199 1731 1349 96 96 2384.5690414536 49 49 49 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 -0.0615156384 0.000000 9.142672 0.000000 9.460726 4.141585 0.000000 8.934429 2.280724 2.279356 0.000000 9.095304 4.636434 2.295759 2.375382 0.000000 10.251612 6.704147 4.176595 4.497419 2.222770 0.000000 9.161566 1.424168 2.795763 1.506732 3.770664 5.930994 0.000000 9.094195 2.350716 3.694539 1.502738 2.975421 4.703822 2.473717 0.000000 9.687265 1.417655 4.484879 2.309834 4.366405 6.164104 2.287858 1.543488 0.000000 8.248801 2.390154 3.024269 2.535461 4.369479 6.586938 1.531497 3.646767 3.580325 0.000000 10.613672 2.427351 3.024110 2.510757 4.422490 6.401546 1.532362 3.446630 3.038274 2.532494 0.000000 10.252069 3.659249 4.241797 2.541545 3.025454 4.105976 3.672562 1.530852 2.528466 4.981319 4.204775 0.000000 7.872515 3.081923 4.544750 2.525277 3.462855 5.009159 3.427258 1.535090 2.511030 4.142496 4.712303 2.530882 0.000000 6.740019 2.984606 3.696176 2.984919 4.445930 6.583999 2.575205 3.798977 4.006127 1.526917 3.918581 5.247717 3.694494 0.000000 9.085939 3.561237 1.216356 1.353140 1.445412 3.599980 2.462893 2.590159 3.624940 3.059844 3.075142 3.135350 3.410896 3.476772 0.000000 6.067300 4.379713 4.640313 4.441876 5.605954 7.646802 3.938213 5.327902 5.505347 2.549453 5.078984 6.758073 5.098300 1.538706 4.694362 0.000000 4.558480 5.357827 5.644648 5.312903 6.148627 7.990152 5.096504 5.964817 6.306304 3.885643 6.391074 7.367510 5.349906 2.521863 5.532758 1.510124 0.000000 8.137982 5.274017 3.368748 3.206696 1.386536 2.259156 4.600689 3.493955 4.992647 4.967758 5.534382 3.644075 3.356694 4.603291 2.546268 5.624715 5.819684 0.000000 10.281776 5.697389 3.034389 3.465351 1.373968 1.309667 4.817820 3.901416 5.249216 5.554338 5.147655 3.417517 4.535284 5.782504 2.497124 6.917807 7.480260 2.212607 0.000000 4.022777 5.788736 6.831817 6.155051 7.191312 9.024758 5.848865 6.556510 6.713051 4.736707 7.194131 8.004363 5.762391 3.365911 6.591918 2.533156 1.398164 6.793560 8.550409 0.000000 4.022400 6.211603 5.709164 5.675572 5.952448 7.524604 5.778225 6.356661 6.993110 4.671427 7.067614 7.609030 5.650791 3.327944 5.614168 2.528607 1.398932 5.399844 7.201576 2.399229 0.000000 8.962237 6.484193 4.317335 4.366964 2.191967 1.378758 5.818589 4.493452 6.029347 6.283295 6.596930 4.217685 4.385064 5.969828 3.604058 6.947920 7.068808 1.369111 2.141661 8.035299 6.504791 0.000000 2.729599 6.919871 7.872700 7.162785 7.946326 9.581021 7.039269 7.418182 7.694198 6.020187 8.445918 8.789787 6.405615 4.570842 7.550379 3.819757 2.434163 7.331151 9.275898 1.393306 2.783693 8.460024 0.000000 2.729790 7.280342 6.911360 6.751161 6.834373 8.169386 6.979918 7.240390 7.941810 5.968240 8.337146 8.427874 6.304454 4.542527 6.705292 3.816534 2.434603 6.049314 8.037234 2.784141 1.392859 7.008035 2.421410 0.000000 1.761470 7.579661 7.893134 7.413214 7.774067 9.177275 7.523840 7.717711 8.247249 6.531146 8.942831 8.974014 6.645022 5.040156 7.586337 4.305999 2.797010 6.985127 9.030771 2.399618 2.399337 7.978762 1.390870 1.391282 0.000000 10.765582 2.084276 4.711318 2.797546 4.716975 6.367995 2.699261 2.190149 1.097488 4.156129 2.866609 2.593388 3.434357 4.861408 3.959565 6.341641 7.262724 5.548567 5.371704 7.723953 7.945375 6.462354 8.750525 8.948192 9.303972 0.000000 9.603453 2.040581 5.492280 3.251617 5.169626 6.853867 3.220375 2.202139 1.089564 4.315282 4.041409 3.057249 2.592348 4.491753 4.571836 5.930874 6.562589 5.594492 6.067144 6.753642 7.307886 6.599883 7.630699 8.129659 8.264335 1.779916 0.000000 8.644881 2.563189 3.971689 3.432280 5.425637 7.643604 2.114196 4.375257 3.939088 1.094917 2.747651 5.727937 4.883668 2.161275 4.080198 2.798749 4.207763 6.046917 6.575100 4.855048 5.214313 7.364704 6.213368 6.500273 6.911543 4.432019 4.559180 0.000000 8.583643 3.321572 2.470227 2.886984 4.260635 6.401050 2.140295 4.248403 4.386031 1.091289 2.680070 5.413777 4.844668 2.161640 2.927467 2.781748 4.168877 4.954436 5.337199 5.229848 4.746112 6.199130 6.496275 6.109656 6.855365 4.828034 5.232734 1.762555 0.000000 10.919583 2.680262 3.930257 3.440239 5.466873 7.483309 2.146496 4.271109 3.547819 2.740299 1.091744 5.129446 5.431389 4.199686 4.083250 5.179545 6.571981 6.521912 6.231796 7.267751 7.410399 7.635362 8.583479 8.705415 9.215359 3.359123 4.401679 2.503631 2.960099 0.000000 11.312765 2.684604 3.538252 2.736708 4.520672 6.296165 2.176478 3.293109 2.790454 3.484594 1.091442 3.709420 4.732334 4.739369 3.373472 6.021260 7.254403 5.699479 5.050188 8.003624 7.895063 6.630916 9.204428 9.109056 9.691798 2.252144 3.785695 3.722753 3.707067 1.772056 0.000000 10.817958 3.368401 2.421345 2.809542 4.211987 6.094193 2.168650 4.013773 3.938732 2.798099 1.088527 4.630112 5.264581 4.197376 2.865977 5.203608 6.546419 5.412122 4.806556 7.511571 7.074403 6.397650 8.760479 8.384849 9.134412 3.775226 4.989281 3.159643 2.499195 1.780149 1.771429 0.000000 11.091913 3.852914 4.038600 2.708012 3.203540 4.223301 3.665962 2.176791 2.826701 5.082325 3.784600 1.092322 3.482997 5.637863 3.131458 7.132608 7.914810 4.146440 3.332793 8.641020 8.188008 4.643695 9.528212 9.115364 9.734669 2.494883 3.551232 5.777720 5.383230 4.735475 3.111043 4.113675 0.000000 10.659508 4.040733 5.306394 3.447951 4.067801 4.934733 4.386674 2.148432 2.695794 5.728601 4.907484 1.093910 2.823240 5.933928 4.197752 7.459570 7.998737 4.519878 4.397455 8.484304 8.307480 4.999082 9.208688 9.044435 9.460878 2.679583 2.860510 6.368364 6.284458 5.719537 4.300557 5.474020 1.770423 0.000000 10.057057 4.496536 4.302845 2.968227 2.557406 3.189218 4.333815 2.189070 3.489658 5.477374 4.947164 1.089181 2.736575 5.569769 3.169742 7.009404 7.478073 2.948760 2.764081 8.182012 7.519117 3.275190 8.856828 8.242439 8.873375 3.666105 3.970273 6.345596 5.795193 5.941814 4.550698 5.198799 1.774242 1.762507 0.000000 7.095799 2.807301 4.666472 2.736693 4.000570 5.756860 3.248848 2.176588 2.722683 3.614270 4.701705 3.481734 1.090070 2.907328 3.686840 4.226785 4.418477 3.843204 5.228956 4.729103 4.876037 5.024825 5.422644 5.552408 5.788585 3.788726 2.727409 4.263223 4.427872 5.267374 4.930988 5.292352 4.323962 3.794726 3.763199 0.000000 8.286893 3.606507 5.560628 3.453388 4.352154 5.630577 4.243934 2.156821 2.761940 5.057760 5.433655 2.752469 1.093523 4.616995 4.401574 5.990437 6.148954 4.189581 5.267799 6.370338 6.492218 5.030350 6.901770 7.015465 7.198244 3.599205 2.440191 5.682943 5.836903 6.090753 5.302598 6.091676 3.782146 2.603040 3.010954 1.771432 0.000000 7.564547 3.992659 4.489158 2.872860 2.984893 4.262255 4.044060 2.183201 3.473871 4.617732 5.308135 2.793541 1.087627 4.026508 3.342224 5.308714 5.394130 2.515654 4.016407 5.922057 5.419018 3.457602 6.428036 5.963402 6.436048 4.303861 3.654055 5.494590 5.145360 6.127473 5.363421 5.679660 3.765220 3.223364 2.557308 1.775633 1.758890 0.000000 6.589217 2.662044 4.499046 3.244681 4.925418 7.024024 2.811367 3.633706 3.623469 2.158279 4.251535 5.153992 3.298122 1.093545 4.051880 2.162338 2.764936 4.989585 6.273574 3.158910 3.736204 6.346219 4.303032 4.746817 4.966494 4.591561 3.861745 2.503537 3.063669 4.456606 4.933920 4.764210 5.669758 5.661076 5.565643 2.334232 4.045101 3.823174 0.000000 6.508273 3.386702 3.253033 2.649038 3.593430 5.638480 2.824530 3.461780 4.088966 2.159261 4.205787 4.785568 3.217981 1.094372 2.881867 2.152104 2.712562 3.577894 4.953659 3.711571 3.056538 4.936595 4.702701 4.200003 4.889224 4.961036 4.620010 3.065615 2.515248 4.727721 4.916435 4.355688 5.253282 5.548161 4.912294 2.600304 4.236746 3.280618 1.756054 0.000000 6.542130 4.501687 5.333055 5.032821 6.481930 8.591350 4.229062 5.871939 5.770245 2.798102 5.227760 7.350469 5.725745 2.165634 5.438860 1.095108 2.146891 6.606369 7.783652 2.680175 3.382053 7.949280 4.056464 4.554925 4.807882 6.556761 6.130652 2.601421 3.132166 5.097543 6.201130 5.445152 7.673985 7.985135 7.728307 4.795846 6.535037 6.092382 2.498537 3.057508 0.000000 6.535944 4.939077 4.294610 4.648440 5.528197 7.498214 4.199775 5.756958 6.054649 2.753606 5.136740 7.084937 5.690272 2.162110 4.608638 1.095202 2.144415 5.626194 6.751140 3.372747 2.683408 6.886671 4.545789 4.055738 4.802270 6.792962 6.624415 3.094858 2.535999 5.276938 6.138106 5.031522 7.348849 7.896783 7.266405 4.946432 6.668331 5.784710 3.062140 2.513141 1.757486 0.000000 7.085588 5.049421 3.659431 3.260321 2.158367 3.316618 4.491343 3.532085 4.935558 4.617506 5.649889 4.056288 3.025615 3.951662 2.857598 4.871695 4.886840 1.075679 3.236389 5.802607 4.445376 2.241454 6.277300 5.036585 5.924768 5.669225 5.428867 5.669877 4.713296 6.540434 5.949555 5.625534 4.701073 4.849820 3.518836 3.253119 3.909761 2.164469 4.277744 2.880595 5.880402 4.978237 0.000000 11.206457 5.844072 3.071052 3.719761 2.145830 2.136281 4.898437 4.242941 5.392853 5.754306 4.897783 3.624738 5.162122 6.243649 2.777642 7.400991 8.130508 3.240545 1.078892 9.225276 7.951978 3.195667 10.050474 8.884547 9.882760 5.305405 6.293451 6.698131 5.462896 5.971661 4.686054 4.459202 3.203137 4.590283 3.184902 5.860171 5.863888 4.815029 6.767156 5.541468 8.184281 7.179372 4.215716 0.000000 4.871543 5.496112 7.112164 6.260944 7.615243 9.566723 5.732726 6.604218 6.507750 4.646607 7.012451 8.104567 5.910391 3.459555 6.869573 2.736778 2.151711 7.360844 8.987562 1.085308 3.386280 8.654759 2.141987 3.869415 3.379944 7.485219 6.474482 4.536423 5.269532 6.942953 7.812490 7.440612 8.702390 8.513456 8.419294 4.829809 6.441005 6.257474 3.056091 4.066867 2.478117 3.695891 6.417943 9.585387 0.000000 4.871649 6.267693 5.041956 5.391625 5.375951 6.867889 5.603564 6.246453 7.016014 4.526806 6.778689 7.394020 5.716096 3.393426 5.086030 2.728481 2.152192 4.880903 6.543405 3.386089 1.085464 5.928689 3.869122 2.141907 3.380072 7.889408 7.474236 5.200068 4.374788 7.207267 7.612806 6.630586 7.881829 8.197287 7.232110 5.085641 6.656589 5.383141 4.056843 2.935927 3.706601 2.488158 4.042807 7.266432 4.288121 0.000000 8.820462 7.358193 5.328364 5.328426 3.247269 2.150054 6.772301 5.334393 6.877136 7.160109 7.629992 5.046577 4.988799 6.683029 4.629578 7.562760 7.488538 2.202068 3.166037 8.388558 6.782959 1.078768 8.645568 7.082528 8.029601 7.366951 7.344896 8.240470 7.101826 8.654332 7.671944 7.452114 5.566449 5.704469 4.046442 5.600336 5.521292 3.962073 7.006794 5.613965 8.597969 7.525440 2.759111 4.182941 9.085638 6.247623 0.000000 2.863608 7.469632 8.812783 7.937567 8.841560 10.474734 7.753742 8.062241 8.216334 6.790766 9.162470 9.438495 6.988332 5.380900 8.436973 4.690708 3.416498 8.218319 10.178014 2.159040 3.866267 9.337010 1.082599 3.399423 2.148350 9.280032 8.025536 6.878822 7.356003 9.234812 9.886592 9.561537 10.214022 9.759328 9.552173 5.987718 7.351334 7.086606 4.953629 5.596261 4.757949 5.488027 7.160165 10.953313 2.476076 4.951672 9.494055 0.000000 2.863960 8.054377 7.245860 7.271473 7.005665 8.084609 7.658772 7.771801 8.624476 6.709459 8.984856 8.835732 6.824692 5.338732 7.060996 4.686088 3.417064 6.097442 8.101112 3.866733 2.158755 6.886205 3.399448 1.082623 2.148853 9.609000 8.851806 7.333625 6.744088 9.435224 9.729573 8.945684 9.524460 9.484640 8.524059 6.195883 7.540833 6.327723 5.626552 4.837208 5.498991 4.759371 5.140017 8.994035 4.951984 2.476166 6.827590 4.288457 0.000000 C19H24ClN3O2 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 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956839 0.1073463 0.0927237 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= 1199 RedAO= T EigKep= 1.15D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 8.50D-07 NBFU= 1197 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= 1323 1323 1323 1323 1323 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75675120626 -1513.82651155479 -0.069760348535 -1513.82632902306 0.000182531731 -1513.82685913679 -0.000530113730 -1513.82690673883 -0.000047602035 -1513.82691393796 -0.000007199131 -1513.82691483742 -0.000000899458 -1513.82691492353 -0.000000086114 -1513.82691493794 -0.000000014406 -1513.82691493831 -0.000000000371 -1513.82691493848 -0.000000000171 -1513.82691493845 0.000000000027 -1513.82691494 12 1.507822330397e+03 -8.313455234414e+03 2.907298463263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 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. PT60131.300S Wed Dec 1 11:06:01 2021 GINC-BELVIS3 PAULAPLA 01-Dec-2021 0 Single Point oxpoconazole CONF412 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8269149 RMSD=4.750e-09 Dipole=1.2114213,1.2952732,-0.6778249 Quadrupole=4.7749009,-8.3842591,3.6093582,6.2655937,-6.207765,4.5722969 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.9753565657 1.5221808996 -2.0590922377 0 2.981935503 1.6072082307 -0.2293012931 0 1.8334710995 -1.3267044152 2.458804913 0 2.3717788945 -0.4967625515 0.4052989722 0 1.5941535437 -2.727257915 0.655561302 0 1.6156687878 -4.9299151731 0.3580003592 0 2.6540036317 0.8793846677 0.9501007264 0 2.8084386572 -0.5964307365 -1.0291399531 0 3.6309305188 0.7070567742 -1.1115028581 0 1.4256105752 1.5392349538 1.5834500083 0 3.8442477595 0.8656523326 1.9151205589 0 3.6915136981 -1.8117844338 -1.3234190898 0 1.6288789624 -0.5148532303 -2.0081620028 0 0.1593311126 1.4800807509 0.7322670717 0 1.9422570361 -1.4586867992 1.2545336156 0 -1.040428256 2.1628931253 1.411945049 0 -2.2966478691 2.0332202186 0.5839525075 0 0.4799301903 -3.0340323367 -0.1105186637 0 2.2207955893 -3.9188757735 0.9297063099 0 -2.6356214212 2.9974180676 -0.3701339358 0 -3.1189760668 0.9080608864 0.7056230172 0 0.5207540237 -4.3914871416 -0.2840520456 0 -3.7581481348 2.8511571854 -1.1824407241 0 -4.2456596998 0.7425805166 -0.0964091937 0 -4.5536217857 1.719393625 -1.0380364822 0 4.6716384554 0.5335780616 -0.8093243653 0 3.620411003 1.1415173927 -2.1106441415 0 1.7038441598 2.5821513842 1.7671726762 0 1.2495120868 1.0716328571 2.5536303078 0 4.0713311527 1.8940603835 2.202722092 0 4.7276365999 0.4354055647 1.4399816137 0 3.6080553889 0.28399246 2.8043759554 0 4.4545679189 -1.9385026798 -0.5521486994 0 4.1972084081 -1.6550718341 -2.280682442 0 3.1138964624 -2.731897547 -1.4013013915 0 1.0217626003 0.3690378716 -1.8122078357 0 2.0147782323 -0.4498999829 -3.0292666666 0 1.0007483353 -1.4009734711 -1.9518178716 0 0.3423326869 1.9520492069 -0.2370610894 0 -0.1039972523 0.437146619 0.5307828091 0 -0.8111514474 3.220383355 1.5804894644 0 -1.1989037901 1.7138060835 2.3981874281 0 -0.2315646908 -2.2836255017 -0.4067435295 0 3.1119169387 -3.9622370802 1.5363614999 0 -2.0153954719 3.8809709776 -0.4821509058 0 -2.8797338366 0.1477923479 1.4424990471 0 -0.1794062087 -5.010712566 -0.8226390182 0 -4.0152353174 3.6048824073 -1.9158066634 0 -4.8795391853 -0.1287497078 0.0087274441