Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization oxpoconazole CONF315 water EM64L-G16RevC.01 2-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 scrf=(smd,Solvent=Water) 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-2927510/Gau-16609.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927510/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF315/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF315 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.7352 1.409 1.4074 1.216 1.4948 1.4894 1.3335 1.4279 1.3731 1.3568 1.3031 1.3698 1.5257 1.5266 1.528 1.5214 1.5251 1.0977 1.0896 1.5245 1.0911 1.0942 1.0862 1.0901 1.0907 1.0882 1.0903 1.0915 1.09 1.0907 1.0871 1.5324 1.0934 1.0915 1.5023 1.0929 1.0922 1.3937 1.3919 1.3602 1.0761 1.0786 1.386 1.0835 1.3884 1.0832 1.0781 1.3864 1.0815 1.3845 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 107.5851 110.4345 120.1412 128.6907 127.9203 124.527 107.1337 105.4715 102.1605 108.2179 109.662 110.7315 112.3214 113.1096 98.2483 114.9079 112.5221 109.5823 109.597 111.1659 104.2681 111.8805 109.0433 111.2048 112.2918 108.1543 114.3313 108.525 108.3294 109.6101 108.9543 106.8212 112.2597 109.2704 111.8057 107.721 108.0439 107.5503 113.2754 112.0909 108.1228 109.1163 106.5755 107.3378 111.916 109.2597 112.2414 107.9173 108.3261 106.972 111.9885 110.8537 110.1016 108.8012 108.2804 106.6347 125.9491 117.8531 116.1951 112.7797 109.4484 108.5203 109.9781 109.3587 106.5531 120.1933 121.7184 118.0615 105.1124 122.7168 132.0623 111.6562 122.0734 126.2541 121.4826 119.726 118.7907 121.3994 119.8224 118.7781 110.6104 122.0772 127.3078 119.0135 120.2332 120.753 119.0678 120.1667 120.7655 119.4718 119.553 120.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -31.3739 -148.2553 87.9384 43.7777 -76.5083 163.8994 7.3611 122.4175 -110.0612 178.3768 -66.5668 60.9545 16.6031 132.7523 -98.6742 -153.4333 -37.2842 91.2893 -6.3585 173.0285 162.8356 -17.7774 110.4482 -68.9905 -61.1466 119.4146 -173.588 3.0413 -0.8275 175.8017 174.3847 -6.997 1.3152 179.9335 -1.2072 -179.7553 0.656 -178.6231 -58.1895 179.1285 63.5009 -169.3938 67.9242 -47.7034 63.5179 -59.1641 -174.7917 172.2282 52.788 -66.1547 -74.91 165.6498 46.7071 51.3358 -68.1044 172.953 -35.141 85.5976 -153.0531 -155.3567 -34.6181 86.7311 82.4044 -156.857 -35.5077 82.5321 -41.4777 -159.5926 -168.0125 67.9777 -50.1372 -46.715 -170.7248 71.1604 50.146 169.6077 -71.9059 -58.0633 61.3984 179.8848 -179.3523 -59.8906 58.5959 -179.374 -57.6551 60.0955 -57.2833 64.4356 -177.8138 59.2794 -179.0017 -61.2511 67.238 -55.5322 -171.4406 -55.6514 -178.4217 65.6699 -171.1788 66.0509 -49.8574 77.7511 -100.3289 -159.7751 22.1449 -43.093 138.827 -178.1788 2.1236 -0.0295 -179.7272 178.0695 -2.0283 -0.0499 179.8523 0.1215 179.3536 -176.0579 3.1742 0.1114 -179.6932 179.8119 0.0072 0.0452 -179.9878 -179.858 0.109 -179.9442 -0.1162 -0.1406 179.6874 179.8673 0.0395 -0.0995 -179.9274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2390.1231349687 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= 1.33D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 7.03D-07 NBFU= 701 Berny optimization. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00263 0.00360 0.00389 0.00430 0.00486 0.00512 0.00616 0.00734 0.01275 0.01584 0.01612 0.01809 0.02194 0.02218 0.02225 0.02247 0.02266 0.02272 0.02276 0.02283 0.02351 0.02449 0.02503 0.02569 0.03479 0.03621 0.03895 0.04217 0.04488 0.04582 0.04711 0.04861 0.04910 0.05071 0.05398 0.05467 0.05499 0.05560 0.05615 0.05754 0.05810 0.05895 0.05967 0.06335 0.07888 0.08250 0.08343 0.08663 0.09023 0.09452 0.10570 0.11121 0.12077 0.12382 0.12858 0.13843 0.14933 0.15399 0.15735 0.15950 0.15985 0.15993 0.16000 0.16000 0.16001 0.16001 0.16003 0.16013 0.16018 0.16035 0.16063 0.16111 0.16231 0.18025 0.18616 0.21475 0.21994 0.22012 0.22402 0.23184 0.23350 0.23652 0.24754 0.24971 0.24999 0.25509 0.25982 0.27031 0.28153 0.29028 0.29615 0.29874 0.29951 0.30270 0.30374 0.31305 0.31858 0.32540 0.33085 0.33976 0.34350 0.34464 0.34523 0.34565 0.34652 0.34691 0.34740 0.34747 0.34761 0.34790 0.34854 0.34894 0.34983 0.35144 0.35499 0.35582 0.35610 0.35788 0.35816 0.35902 0.36177 0.36271 0.36633 0.40692 0.41444 0.41546 0.43077 0.43208 0.45163 0.46998 0.47489 0.47622 0.48060 0.48622 0.51157 0.54481 0.57659 0.64136 0.79040 0.96650 -5.87785495e-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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1.89527 1.96133 1.94297 1.87995 1.90881 1.87704 1.89108 1.93475 1.90144 1.94394 1.89639 1.89947 1.88667 1.95662 1.92230 1.91858 1.89866 1.89571 1.86967 2.19499 2.05397 2.03423 1.96842 1.90653 1.89405 1.91153 1.90889 1.87188 2.10149 2.11776 2.06308 1.83770 2.12839 2.31644 1.94620 2.12567 2.21114 2.11901 2.08698 2.07719 2.11891 2.08721 2.07706 1.92898 2.12609 2.22808 2.07223 2.10676 2.10419 2.07235 2.10629 2.10454 2.08112 2.08128 2.12079 -0.49547 -2.52544 1.57091 0.74742 -1.34139 2.84010 0.06311 2.06414 -1.97684 3.11890 -1.16326 1.07895 0.34560 2.38253 -1.66391 -2.69923 -0.66230 1.57445 -0.07216 3.07240 2.96465 -0.17398 1.84248 -1.30183 -1.17492 1.96396 -3.04625 0.06081 -0.01172 3.09535 3.05676 -0.10418 0.01762 3.13986 -0.01557 -3.13665 0.00781 -3.12462 -1.13204 3.00978 0.99325 -3.07075 1.07108 -0.94546 0.99986 -1.14150 3.12515 3.04282 0.94987 -1.12580 -1.27613 2.91411 0.83844 0.92477 -1.16818 3.03934 -0.63900 1.44835 -2.68502 -2.74105 -0.65370 1.49611 1.38475 -2.81110 -0.66128 1.42606 -0.72193 -2.79279 -2.94123 1.19396 -0.87690 -0.80323 -2.95122 1.26110 0.93831 3.02423 -1.17941 -0.94009 1.14583 -3.05781 -3.07910 -0.99318 1.08637 3.05359 -1.11293 0.94325 -1.10332 1.01335 3.06952 0.95295 3.06962 -1.15739 1.08202 -1.04789 -3.08339 -1.04819 3.10508 1.06959 -3.07766 1.07560 -0.95989 1.30967 -1.78652 -2.84642 0.34058 -0.79966 2.38734 -3.09727 0.04292 0.00032 3.14050 3.09647 -0.04065 -0.00068 -3.13781 0.00261 3.13436 -3.09911 0.03265 0.00159 -3.13825 -3.13860 0.00474 -0.00088 -3.14054 3.13628 -0.00339 3.13992 -0.00323 -0.00342 3.13661 -3.14027 0.00288 -0.00061 -3.14064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000819 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.131311e-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 1.7712 1.431 1.428 1.2297 1.5133 1.5085 1.337 1.4456 1.3847 1.3667 1.316 1.3854 1.5291 1.5292 1.5343 1.528 1.5326 1.0955 1.0888 1.5311 1.0907 1.0942 1.0881 1.0907 1.0914 1.0895 1.0914 1.0935 1.0915 1.093 1.0889 1.5423 1.094 1.0937 1.511 1.0941 1.0942 1.4004 1.3985 1.3666 1.0762 1.0786 1.3932 1.085 1.395 1.0846 1.0784 1.3915 1.0829 1.3896 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.7141 110.1748 119.8778 129.7236 127.9557 124.5213 107.2231 105.4444 102.3894 107.9429 109.3965 110.2261 111.5211 114.5956 98.2562 114.9458 110.9871 110.0424 109.94 111.8371 104.4485 110.9071 108.376 111.0309 112.3004 109.6566 114.3913 108.1928 107.1186 109.7784 109.6764 107.4294 111.3232 108.5568 110.405 108.9495 108.9604 108.5917 112.3753 111.3234 107.7137 109.3668 107.5465 108.3521 110.8519 108.9432 111.3808 108.6554 108.8315 108.099 112.1057 110.1402 109.926 108.7853 108.6156 107.1251 125.7633 117.6841 116.5524 112.7822 109.236 108.5212 109.5224 109.3711 107.2516 120.4063 121.3387 118.2056 105.2926 121.9472 132.7222 111.5085 121.7913 126.6895 121.4103 119.5755 119.0141 121.4044 119.5885 119.0065 110.5221 121.816 127.6594 118.7303 120.709 120.5607 118.7371 120.6816 120.5811 119.2394 119.2486 121.512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -28.3901 -144.6982 90.004 42.8243 -76.8546 162.7253 3.618 118.2683 -113.2624 178.6981 -66.6516 61.8177 19.7997 136.507 -95.3355 -154.652 -37.9447 90.2129 -4.1352 176.0315 169.857 -9.9763 105.5772 -74.5755 -67.3132 112.5341 -174.5447 3.4768 -0.6733 177.3481 175.1507 -5.9641 1.0149 179.9001 -0.8989 -179.7173 0.4528 -179.0236 -64.8622 172.4463 56.9071 -175.9412 61.3674 -54.1718 57.288 -65.4035 179.0573 174.348 54.4302 -64.4972 -73.1105 166.9717 48.0443 52.9914 -66.9264 174.1462 -36.6111 82.9844 -153.8396 -157.0478 -37.4522 85.7237 79.3416 -161.0628 -37.8869 81.7069 -41.3631 -160.0157 -168.5211 68.4088 -50.2437 -46.0231 -169.0932 72.2543 53.7662 173.2797 -67.5704 -53.8583 65.6552 -175.1949 -176.4147 -56.9012 62.2487 174.9562 -63.7672 54.0438 -63.2167 58.06 175.871 54.5994 175.876 -66.313 61.9954 -60.0397 -176.6654 -60.0575 177.9074 61.2816 -176.3383 61.6265 -54.9992 75.0228 -102.3758 -163.1036 19.4978 -45.8328 136.7687 -177.4602 2.459 0.0185 179.9377 177.4147 -2.3287 -0.0393 -179.7828 0.1471 179.585 -177.5675 1.8704 0.0913 -179.8087 -179.8283 0.2717 -0.0505 -179.9395 179.6944 -0.1946 179.9033 -0.1856 -0.1966 179.7146 -179.9233 0.1655 -0.0342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0612085590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.019433 0.000000 6.728457 4.139965 0.000000 8.353921 2.259876 2.271717 0.000000 8.645634 4.583578 2.267148 2.344763 0.000000 10.117135 6.616785 4.125573 4.446407 2.200854 0.000000 7.821398 1.408965 2.817665 1.494833 3.737445 5.881564 0.000000 9.811305 2.318553 3.657632 1.489405 2.921695 4.617452 2.451019 0.000000 10.091127 1.407427 4.425870 2.281691 4.287569 6.044585 2.272501 1.528002 0.000000 6.778847 2.378492 3.129997 2.485384 4.307482 6.504944 1.525745 3.556277 3.542460 0.000000 7.638523 2.400612 2.973778 2.509632 4.402487 6.392036 1.526551 3.467904 3.039748 2.546876 0.000000 10.764320 3.627177 4.180774 2.538020 2.953986 3.991490 3.677457 1.521371 2.491511 4.920608 4.289123 0.000000 10.273815 3.016880 4.547490 2.506861 3.459421 4.971250 3.358348 1.525088 2.494771 3.965141 4.681653 2.513163 0.000000 6.737431 2.913999 4.470164 3.860069 5.820657 8.020227 2.562922 4.741595 4.302207 1.524476 3.120984 6.141589 5.097894 0.000000 7.766019 3.529840 1.216019 1.333461 1.427873 3.562688 2.452438 2.545484 3.556428 3.061300 3.045218 3.079862 3.403731 4.532973 0.000000 6.023334 4.328229 5.286723 5.012595 6.667114 8.820065 3.916412 5.954175 5.693647 2.534112 4.514899 7.392955 6.060812 1.532417 5.480607 0.000000 4.521609 5.270242 5.070941 5.449858 6.741489 8.798271 4.493818 6.638802 6.573618 3.100027 4.833009 7.966138 6.874957 2.527410 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3.373988 2.885934 3.505987 1.091399 3.907502 4.758114 4.124462 3.225182 5.613774 6.073209 5.591924 4.844273 6.315022 6.667881 6.493362 7.090819 7.410599 7.588359 2.367727 3.884037 3.790160 4.281519 1.773950 1.771932 0.000000 10.567683 4.505921 4.407075 3.023186 2.562391 3.100893 4.407739 2.188483 3.468820 5.418821 5.155427 1.089511 2.713503 6.809552 3.234653 7.883314 8.253879 2.801772 2.777472 9.068737 8.069886 3.091804 9.657269 8.716371 9.478305 3.677982 3.895673 5.615327 5.217944 5.549598 6.081812 4.757793 0.000000 10.518838 3.911950 4.047694 2.715986 3.005385 3.863950 3.783266 2.176937 2.835283 5.127728 4.049002 1.091435 3.481876 6.351381 3.073103 7.652797 8.077429 3.901999 3.023598 8.689076 8.165839 4.314066 9.329753 8.839831 9.385649 2.523496 3.514974 5.369293 5.266602 4.508045 4.939935 3.372486 1.779588 0.000000 11.551917 3.997002 5.327456 3.445130 4.013129 4.778167 4.405613 2.132502 2.634003 5.638321 5.051350 1.093537 2.848645 6.790647 4.180414 8.018244 8.670054 4.425549 4.277793 9.482567 8.727505 4.850368 10.267368 9.567712 10.290419 2.672267 2.737723 6.119797 5.489478 5.734835 5.769801 4.491087 1.761033 1.771618 0.000000 9.231490 2.699856 4.653504 2.717460 4.112878 5.894171 3.095722 2.175179 2.713019 3.258782 4.580854 3.483999 1.091533 4.323667 3.697487 5.039004 5.797666 4.029374 5.313362 6.952600 5.702893 5.208674 7.861463 6.770382 7.762006 3.778121 2.776515 3.928183 2.473114 5.196368 5.077666 4.879743 3.754549 4.323068 3.799572 0.000000 10.794743 3.551758 5.549597 3.440712 4.383958 5.653256 4.175595 2.152040 2.780492 4.795484 5.446829 2.740493 1.093004 5.883014 4.388254 6.751805 7.528442 4.225962 5.276287 8.626743 7.427848 5.060719 9.509062 8.425696 9.399893 3.662880 2.483455 5.431375 4.172241 6.156569 6.019461 5.396306 2.936526 3.782400 2.622417 1.774644 0.000000 9.485385 3.916005 4.445420 2.832380 3.076384 4.425843 3.923642 2.179785 3.469760 4.274332 5.257777 2.817902 1.088880 5.625779 3.322476 6.331717 6.776871 2.617945 4.140777 7.868955 6.418208 3.607591 8.550139 7.223161 8.242426 4.313736 3.686424 4.587372 3.604725 5.684344 6.020766 5.362134 2.563999 3.761433 3.297092 1.773245 1.766290 0.000000 6.630750 3.456606 4.411276 4.254164 6.171559 8.347234 2.859671 5.291369 4.808198 2.166706 2.808991 6.591583 5.828505 1.094005 4.752115 2.159231 2.778853 6.937829 7.189059 2.979875 3.916774 8.207974 4.187326 4.906290 4.995610 5.101545 5.486673 2.485352 3.067367 2.896044 2.322981 3.858276 7.246314 6.555884 7.209817 5.195669 6.649242 6.380566 0.000000 7.843323 2.646088 5.125524 4.163090 6.349112 8.547800 2.782626 4.754111 4.065165 2.163787 3.360911 6.194919 4.990987 1.093733 5.049794 2.156838 3.468486 6.918312 7.488196 4.186948 4.413569 8.237747 5.499981 5.677538 6.112784 4.605761 4.442546 3.062992 2.535928 3.909744 2.892350 4.239874 6.897824 6.399637 6.612909 4.193860 5.634226 5.707959 1.760048 0.000000 6.535212 4.415298 5.611648 5.113095 6.747244 8.904313 4.188587 5.831295 5.701422 2.785865 5.114302 7.336507 5.540326 2.165115 5.650934 1.094113 2.141272 6.922576 8.049356 3.404382 2.636030 8.284987 4.568305 4.023990 4.792196 6.482729 6.037746 3.175884 2.534275 5.298382 4.962185 6.107350 7.738100 7.729500 7.886013 4.553861 6.298435 5.899828 3.060016 2.488971 0.000000 6.533962 4.972747 6.224287 5.954707 7.760092 9.962789 4.717300 6.800691 6.387141 3.479799 5.163633 8.272469 6.817616 2.155975 6.482839 1.094221 2.139429 8.176169 8.961495 2.730804 3.325051 9.526931 4.085405 4.509875 4.790785 6.960401 6.785112 3.809659 3.733560 5.278622 4.694443 6.202594 8.817155 8.484247 8.814730 5.894244 7.563953 7.299065 2.478701 2.435252 1.761961 0.000000 8.126669 5.142170 3.633304 3.281485 2.157001 3.320631 4.518478 3.530962 4.975496 4.549473 5.645920 3.927714 3.102931 6.036000 2.853000 6.520919 6.465638 1.076159 3.237827 7.427295 5.785152 2.240792 7.765761 6.195834 7.190033 5.635307 5.518215 4.329875 4.043040 5.656229 6.561405 5.876406 3.342191 4.504623 4.769778 3.466874 3.937049 2.180380 6.656621 6.490640 6.208647 7.598984 0.000000 9.182599 5.723283 3.106302 3.650361 2.141070 2.142741 4.849893 4.152417 5.189739 5.767673 4.842110 3.514342 5.181001 7.128335 2.769897 8.197075 8.076044 3.242432 1.078551 8.452141 7.900297 3.204186 8.657662 8.113894 8.483822 4.985593 6.089466 5.426723 6.053902 4.607998 5.915756 4.431667 3.272950 2.919142 4.470784 5.891090 5.849726 4.919641 7.155717 7.600594 8.413928 9.140460 4.216016 0.000000 4.876225 6.066143 5.797889 6.424423 7.840145 9.916260 5.272933 7.655579 7.407099 4.190222 5.134492 8.935490 8.031988 3.215772 6.515453 2.724909 2.153645 8.481636 8.831335 1.084985 3.388122 9.718275 2.141113 3.872630 3.376914 7.720834 8.100467 3.913724 4.883628 4.747151 4.742554 6.185749 9.431710 8.873234 9.673813 7.321821 8.948138 8.366840 2.683350 4.009150 3.749835 2.586920 8.121088 8.822489 0.000000 4.876085 5.595304 5.026507 5.258282 6.062700 7.998693 4.881774 6.213927 6.645648 3.420907 5.842102 7.545019 5.824522 3.654663 5.253464 2.742412 2.151830 5.987903 7.337578 3.388185 1.084641 7.251949 3.872414 2.142416 3.376257 7.430379 7.164706 3.075704 3.068196 5.665417 6.066972 6.813536 7.638905 7.934270 8.306585 5.035184 6.758576 5.741771 4.328680 4.422205 2.403928 3.623367 5.213337 7.853649 4.289700 0.000000 9.906636 7.369222 5.322238 5.314169 3.241748 2.158111 6.771910 5.279879 6.808855 7.111067 7.613717 4.830667 5.081961 8.635456 4.625684 9.216241 9.045767 2.198028 3.175446 9.866048 8.297815 1.078420 10.005189 8.445197 9.320628 7.207750 7.305078 6.803853 6.734107 7.536982 8.647827 7.542914 3.814617 5.221429 5.534825 5.807186 5.550454 4.110562 9.131393 9.084733 8.956823 10.297665 2.756420 4.193738 10.569587 7.797764 0.000000 2.873396 7.870139 6.238394 7.580160 8.354213 10.155020 6.778071 8.992291 9.070224 5.716677 6.559814 10.107991 9.384642 5.247551 7.233019 4.683468 3.417832 8.934960 9.183297 2.157376 3.870655 10.008496 1.082857 3.406172 2.154288 9.341199 9.895378 5.007035 6.360580 5.824207 6.454340 7.536203 10.413536 9.960554 11.001904 8.798125 10.409483 9.472613 4.755261 6.218029 5.521193 4.805180 8.657264 9.168948 2.472461 4.955254 10.791760 0.000000 2.872090 7.512241 5.525786 6.617836 6.709024 8.286893 6.477279 7.798366 8.458091 5.177868 7.127725 8.899000 7.577210 5.528177 6.117042 4.694409 3.417227 6.607412 7.752764 3.870435 2.158692 7.629302 3.406526 1.082766 2.152718 9.101537 9.143314 4.381284 5.098087 6.594728 7.483175 8.059709 8.817928 9.131207 9.817974 7.006458 8.595926 7.253220 5.845842 6.492964 4.710929 5.435990 6.006787 8.237246 4.955383 2.473533 8.088384 4.298546 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956901 0.1144424 0.0919575 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= 721 721 721 721 721 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 2377.0085956056 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 -0.0608369434 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2381.4014142230 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 -0.0613215410 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2387.7293098691 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 -0.0613174392 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2384.9235378016 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 -0.0613466057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2385.3582290741 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 -0.0612425847 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2385.0605296016 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 -0.0613215572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.0236143108 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 -0.0613414016 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2385.9626812846 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 -0.0613399592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2385.9611441438 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 -0.0613349856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.0392042655 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 -0.0613362979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.0375466373 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 -0.0613354102 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.0167231668 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 -0.0613350549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.0088844074 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 -0.0613346761 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.52D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04409628383 -1513.31709043596 -0.272994152126 -1513.69623310682 -0.379142670859 -1513.39749253515 0.298740571665 -1513.74135720695 -0.343864671799 -1513.76737289554 -0.026015688592 -1513.76769046434 -0.000317568800 -1513.76769759711 -0.000007132762 -1513.76769947058 -0.000001873478 -1513.76769957826 -0.000000107676 -1513.76769958856 -0.000000010300 -1513.76769958945 -0.000000000893 -1513.76769958980 -0.000000000342 -1513.76769958974 0.000000000055 -1513.76769958981 -0.000000000071 -1513.76769958973 0.000000000083 -1513.76769959 16 1.508739676496e+03 -8.325225906592e+03 2.912645124410e+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. 1.39637091e+00 -3.40839334e+00 9.52707793e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 -0.013086782 -0.006399544 0.004946825 0.002022738 0.015270649 -0.003387001 -0.018087224 0.001758931 0.009888810 -0.002029643 -0.003129399 -0.000551547 -0.000136719 0.002250660 0.000264430 0.003457064 -0.015035200 0.002006573 -0.011003614 0.001170057 0.004091327 0.006906877 -0.001622765 -0.001336629 0.014230150 -0.001998337 0.002904418 -0.002968433 -0.001591951 -0.002692684 -0.000449598 0.000477205 0.007433835 0.003933371 -0.004659359 0.002040771 0.000286374 0.000071699 -0.006718932 0.002255830 0.002574072 0.002093974 0.008906703 0.002131295 -0.004640486 0.000248360 0.002997808 -0.003184090 0.000876052 0.001706431 -0.001567453 -0.001373326 0.003043793 -0.010555957 -0.000076202 0.001192260 0.016764655 0.001548380 0.003811301 0.002731349 0.001870571 -0.002026622 -0.004067726 0.000668918 -0.003903528 -0.013533046 -0.001561322 0.002480458 0.004226812 -0.001031177 -0.003903990 -0.003288086 0.006525013 0.003002707 -0.002336126 -0.002138563 0.000032703 -0.000059873 -0.000927607 0.000326005 -0.000705907 0.000591952 -0.000893285 0.000825669 0.001603949 -0.000476884 0.000148440 -0.001283919 -0.001452884 -0.001362376 0.000585264 0.001258504 -0.001579754 0.001333065 -0.000993094 -0.001414694 -0.001789072 -0.000688011 -0.000976108 -0.001889723 0.000256979 0.000864410 0.001470362 0.001351283 -0.000608480 -0.001358130 0.001514082 0.001020283 0.001913269 0.000387842 0.000792638 -0.000862122 -0.001101685 0.000530445 -0.000465782 -0.000393013 0.000511010 0.001828284 -0.000186008 -0.000234133 0.000136674 -0.000966002 -0.001021053 -0.000486371 0.001438145 0.000660178 0.000191712 0.000608718 0.000882876 -0.000156923 0.000936340 0.000110921 0.000825027 0.000838333 0.000368160 0.000888255 -0.000125711 -0.000702397 0.000090412 -0.000378794 -0.000292898 -0.001080110 -0.000106562 0.000813014 -0.000952265 -0.000855632 -0.000104391 0.018087224 0.004301578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77186243822 -1513.77186682066 -0.000004382438 -1513.77186684357 -0.000000022914 -1513.77186686267 -0.000000019102 -1513.77186686417 -0.000000001497 -1513.77186686470 -0.000000000532 -1513.77186686490 -0.000000000197 -1513.77186686475 0.000000000150 -1513.77186686478 -0.000000000027 -1513.77186686 9 1.508083265063e+03 -8.316540397722e+03 2.908726005767e+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) PT188798.800S Thu Dec 2 21:22:07 2021 1.46623496e+00 -3.41960915e+00 1.24496990e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7718669 3.848E-9 4.5E-6 2.1697489,-16.6967151,14.5269662,1.5489017,0.4068731,7.5516444 C01 [X(C19H24Cl1N3O2)] 2.8692192 2.4653208 -1.0408153 -0.000001722 0.000001433 -0.000001762 -0.000005801 -0.000009732 0.000004284 -0.000004137 -0.000002092 0.000003040 0.000008639 0.000012892 -0.000000057 0.000000871 -0.000015507 0.000010162 -0.000011435 -0.000013324 0.000000485 0.000014018 -0.000005907 -0.000006688 -0.000002981 0.000002416 0.000002198 -0.000009436 -0.000000933 -0.000001623 -0.000000848 0.000003440 0.000001704 -0.000003005 -0.000001394 -0.000003080 -0.000001624 -0.000002446 -0.000004361 0.000001427 -0.000002858 0.000006503 -0.000000037 0.000000784 -0.000007517 -0.000014942 0.000003672 -0.000012217 0.000003060 0.000000081 0.000003447 0.000002800 0.000004348 0.000000334 -0.000007373 0.000018040 -0.000004009 0.000010599 0.000003942 0.000000514 0.000002249 0.000005795 -0.000001486 0.000001097 -0.000003885 -0.000002968 0.000004825 -0.000006502 0.000003805 -0.000002535 -0.000001199 -0.000001593 0.000003140 0.000002260 -0.000002828 -0.000002965 0.000001552 0.000002297 0.000002820 -0.000000406 0.000002515 0.000002642 -0.000000483 0.000002384 0.000001816 -0.000000947 0.000000583 -0.000000165 -0.000000608 -0.000001552 -0.000000485 0.000002289 0.000002254 0.000000859 0.000002610 0.000002028 0.000000863 -0.000001039 0.000003523 -0.000000901 -0.000001060 0.000000741 -0.000000007 -0.000001938 0.000003089 0.000002449 -0.000000673 0.000001440 -0.000000785 0.000002087 -0.000001462 0.000001028 -0.000000670 -0.000001385 -0.000000290 -0.000002369 -0.000000041 0.000000571 0.000000057 0.000002883 0.000001894 -0.000000347 0.000002378 0.000000789 0.000002807 -0.000003465 0.000001260 0.000000450 0.000000670 0.000000836 -0.000000663 -0.000001201 -0.000001176 -0.000001438 -0.000000701 0.000000765 0.000001257 -0.000000100 0.000000678 0.000001073 -0.000001125 -0.000001126 0.000001026 -0.000000073 0.000000851 0.000002998 -0.000000099 0.000000932 0.000001110 -0.000001868 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-DEPAZ12 PAULAPLA Optimization oxpoconazole CONF315 water 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 CONF315 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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/water/CONF315/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 1.7712 1.431 1.428 1.2297 1.5133 1.5085 1.337 1.4456 1.3847 1.3667 1.316 1.3854 1.5291 1.5292 1.5343 1.528 1.5326 1.0955 1.0888 1.5311 1.0907 1.0942 1.0881 1.0907 1.0914 1.0895 1.0914 1.0935 1.0915 1.093 1.0889 1.5423 1.094 1.0937 1.511 1.0941 1.0942 1.4004 1.3985 1.3666 1.0762 1.0786 1.3932 1.085 1.395 1.0846 1.0784 1.3915 1.0829 1.3896 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 107.7141 110.1748 119.8778 129.7236 127.9557 124.5213 107.2231 105.4444 102.3894 107.9429 109.3965 110.2261 111.5211 114.5956 98.2562 114.9458 110.9871 110.0424 109.94 111.8371 104.4485 110.9071 108.376 111.0309 112.3004 109.6566 114.3913 108.1928 107.1186 109.7784 109.6764 107.4294 111.3232 108.5568 110.405 108.9495 108.9604 108.5917 112.3753 111.3234 107.7137 109.3668 107.5465 108.3521 110.8519 108.9432 111.3808 108.6554 108.8315 108.099 112.1057 110.1402 109.926 108.7853 108.6156 107.1251 125.7633 117.6841 116.5524 112.7822 109.236 108.5212 109.5224 109.3711 107.2516 120.4063 121.3387 118.2056 105.2926 121.9472 132.7222 111.5085 121.7913 126.6895 121.4103 119.5755 119.0141 121.4044 119.5885 119.0065 110.5221 121.816 127.6594 118.7303 120.709 120.5607 118.7371 120.6816 120.5811 119.2394 119.2486 121.512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -28.3901 -144.6982 90.004 42.8243 -76.8546 162.7253 3.618 118.2683 -113.2624 178.6981 -66.6516 61.8177 19.7997 136.507 -95.3355 -154.652 -37.9447 90.2129 -4.1352 176.0315 169.857 -9.9763 105.5772 -74.5755 -67.3132 112.5341 -174.5447 3.4768 -0.6733 177.3481 175.1507 -5.9641 1.0149 179.9001 -0.8989 -179.7173 0.4528 -179.0236 -64.8622 172.4463 56.9071 -175.9412 61.3674 -54.1718 57.288 -65.4035 179.0573 174.348 54.4302 -64.4972 -73.1105 166.9717 48.0443 52.9914 -66.9264 174.1462 -36.6111 82.9844 -153.8396 -157.0478 -37.4522 85.7237 79.3416 -161.0628 -37.8869 81.7069 -41.3631 -160.0157 -168.5211 68.4088 -50.2437 -46.0231 -169.0932 72.2543 53.7662 173.2797 -67.5704 -53.8583 65.6552 -175.1949 -176.4147 -56.9012 62.2487 174.9562 -63.7672 54.0438 -63.2167 58.06 175.871 54.5994 175.876 -66.313 61.9954 -60.0397 -176.6654 -60.0575 177.9074 61.2816 -176.3383 61.6265 -54.9992 75.0228 -102.3758 -163.1036 19.4978 -45.8328 136.7687 -177.4602 2.459 0.0185 179.9377 177.4147 -2.3287 -0.0393 -179.7828 0.1471 179.585 -177.5675 1.8704 0.0913 -179.8087 -179.8283 0.2717 -0.0505 -179.9395 179.6944 -0.1946 179.9033 -0.1856 -0.1966 179.7146 -179.9233 0.1655 -0.0342 -179.9453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00147 0.00176 0.00228 0.00270 0.00337 0.00385 0.00403 0.00435 0.00704 0.00833 0.01145 0.01210 0.01326 0.01578 0.01721 0.01741 0.02028 0.02037 0.02239 0.02569 0.02594 0.02626 0.02742 0.02865 0.02902 0.03554 0.03741 0.03845 0.03910 0.03989 0.04328 0.04333 0.04366 0.04434 0.04495 0.04545 0.04654 0.04668 0.04672 0.04830 0.04916 0.05363 0.05522 0.06155 0.06530 0.06851 0.06994 0.07562 0.07792 0.08135 0.08600 0.09351 0.09850 0.10039 0.10424 0.10660 0.11154 0.11429 0.11758 0.11883 0.11901 0.12090 0.12271 0.12357 0.12434 0.12533 0.13209 0.13898 0.14126 0.14470 0.14924 0.14963 0.14966 0.15261 0.15449 0.16570 0.17896 0.18046 0.18568 0.19188 0.19497 0.19893 0.20165 0.20297 0.21627 0.22440 0.22631 0.23396 0.23793 0.23964 0.24772 0.24934 0.26227 0.26860 0.27024 0.28235 0.28496 0.29236 0.29528 0.30399 0.31381 0.32233 0.32615 0.32809 0.32889 0.33081 0.33235 0.33419 0.33491 0.33577 0.33885 0.33967 0.34023 0.34038 0.34331 0.34422 0.34579 0.34649 0.34841 0.35030 0.35120 0.35423 0.35704 0.35998 0.36073 0.36141 0.37153 0.37355 0.37783 0.40321 0.40778 0.41594 0.43009 0.46035 0.46054 0.46175 0.50100 0.52138 0.56879 0.74019 0.75190 Angle between quadratic step and forces= 76.98 degrees. 1 2 0.00057687 0.00000024 0.00000014 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 3.34715 2.70415 2.69855 2.32380 2.85971 2.85067 2.52655 2.73183 2.61677 2.58264 2.48694 2.61794 2.88961 2.88973 2.89934 2.88759 2.89627 2.07012 2.05746 2.89337 2.06104 2.06777 2.05626 2.06107 2.06245 2.05888 2.06251 2.06649 2.06270 2.06548 2.05768 2.91455 2.06737 2.06686 2.85534 2.06757 2.06778 2.64637 2.64286 2.58245 2.03365 2.03817 2.63269 2.05032 2.63620 2.04967 2.03792 2.62948 2.04630 2.62589 2.04613 1.87997 1.92291 2.09226 2.26410 2.23325 2.17331 1.87140 1.84035 1.78703 1.88396 1.90933 1.92381 1.94641 2.00007 1.71489 2.00618 1.93709 1.92060 1.91882 1.95193 1.82297 1.93569 1.89152 1.93786 1.96001 1.91387 1.99650 1.88832 1.86957 1.91599 1.91422 1.87500 1.94296 1.89467 1.92693 1.90153 1.90172 1.89528 1.96132 1.94296 1.87996 1.90881 1.87704 1.89110 1.93473 1.90142 1.94396 1.89640 1.89947 1.88668 1.95661 1.92231 1.91857 1.89866 1.89570 1.86969 2.19498 2.05397 2.03422 1.96842 1.90653 1.89405 1.91153 1.90889 1.87189 2.10149 2.11776 2.06308 1.83770 2.12838 2.31644 1.94619 2.12566 2.21115 2.11901 2.08699 2.07719 2.11891 2.08721 2.07706 1.92898 2.12609 2.22808 2.07223 2.10677 2.10418 2.07235 2.10629 2.10454 2.08112 2.08128 2.12078 -0.49550 -2.52546 1.57087 0.74743 -1.34137 2.84009 0.06315 2.06417 -1.97680 3.11887 -1.16329 1.07892 0.34557 2.38250 -1.66392 -2.69919 -0.66226 1.57451 -0.07217 3.07233 2.96456 -0.17412 1.84267 -1.30159 -1.17484 1.96409 -3.04638 0.06068 -0.01175 3.09531 3.05696 -0.10409 0.01771 3.13985 -0.01569 -3.13666 0.00790 -3.12455 -1.13206 3.00976 0.99322 -3.07075 1.07106 -0.94548 0.99986 -1.14151 3.12514 3.04295 0.94999 -1.12569 -1.27602 2.91421 0.83853 0.92487 -1.16809 3.03942 -0.63898 1.44835 -2.68501 -2.74100 -0.65366 1.49616 1.38477 -2.81108 -0.66125 1.42605 -0.72192 -2.79280 -2.94125 1.19396 -0.87692 -0.80326 -2.95123 1.26108 0.93840 3.02430 -1.17933 -0.94000 1.14590 -3.05773 -3.07902 -0.99311 1.08644 3.05356 -1.11295 0.94324 -1.10334 1.01334 3.06953 0.95294 3.06962 -1.15738 1.08202 -1.04789 -3.08339 -1.04820 3.10507 1.06957 -3.07768 1.07559 -0.95992 1.30939 -1.78679 -2.84670 0.34030 -0.79993 2.38706 -3.09727 0.04292 0.00032 3.14051 3.09647 -0.04064 -0.00069 -3.13780 0.00257 3.13435 -3.09914 0.03265 0.00159 -3.13825 -3.13860 0.00474 -0.00088 -3.14054 3.13626 -0.00340 3.13990 -0.00324 -0.00343 3.13661 -3.14025 0.00289 -0.00060 -3.14064 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 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2.06103 2.06777 2.05626 2.06108 2.06245 2.05888 2.06252 2.06649 2.06271 2.06548 2.05769 2.91456 2.06738 2.06686 2.85533 2.06758 2.06777 2.64637 2.64288 2.58248 2.03365 2.03816 2.63271 2.05033 2.63619 2.04967 2.03792 2.62947 2.04630 2.62591 2.04613 1.87998 1.92291 2.09227 2.26412 2.23311 2.17341 1.87141 1.84035 1.78704 1.88395 1.90933 1.92383 1.94642 2.00004 1.71488 2.00622 1.93706 1.92060 1.91884 1.95190 1.82297 1.93570 1.89153 1.93786 1.96003 1.91384 1.99649 1.88830 1.86958 1.91601 1.91423 1.87499 1.94298 1.89466 1.92695 1.90151 1.90172 1.89526 1.96132 1.94297 1.87995 1.90881 1.87705 1.89109 1.93475 1.90144 1.94394 1.89638 1.89947 1.88668 1.95667 1.92229 1.91856 1.89864 1.89570 1.86967 2.19499 2.05398 2.03421 1.96843 1.90654 1.89403 1.91154 1.90887 1.87189 2.10149 2.11776 2.06307 1.83769 2.12840 2.31644 1.94619 2.12567 2.21114 2.11901 2.08699 2.07718 2.11891 2.08721 2.07706 1.92899 2.12610 2.22806 2.07224 2.10675 2.10420 2.07236 2.10628 2.10454 2.08113 2.08128 2.12078 -0.49543 -2.52542 1.57095 0.74740 -1.34140 2.84009 0.06305 2.06409 -1.97690 3.11893 -1.16322 1.07898 0.34564 2.38258 -1.66386 -2.69929 -0.66235 1.57440 -0.07214 3.07241 2.96478 -0.17385 1.84231 -1.30199 -1.17501 1.96386 -3.04622 0.06090 -0.01174 3.09538 3.05673 -0.10424 0.01765 3.13986 -0.01560 -3.13666 0.00783 -3.12462 -1.13208 3.00973 0.99320 -3.07080 1.07101 -0.94551 0.99981 -1.14156 3.12509 3.04278 0.94983 -1.12582 -1.27617 2.91407 0.83842 0.92474 -1.16820 3.03932 -0.63901 1.44833 -2.68505 -2.74107 -0.65372 1.49608 1.38472 -2.81112 -0.66131 1.42605 -0.72194 -2.79280 -2.94125 1.19395 -0.87691 -0.80324 -2.95123 1.26110 0.93837 3.02428 -1.17935 -0.94002 1.14589 -3.05774 -3.07904 -0.99312 1.08643 3.05338 -1.11312 0.94303 -1.10353 1.01314 3.06930 0.95276 3.06943 -1.15759 1.08208 -1.04787 -3.08337 -1.04815 3.10509 1.06959 -3.07760 1.07563 -0.95986 1.31037 -1.78580 -2.84568 0.34133 -0.79892 2.38809 -3.09725 0.04293 0.00032 3.14050 3.09646 -0.04069 -0.00069 -3.13783 0.00260 3.13438 -3.09917 0.03261 0.00159 -3.13825 -3.13860 0.00475 -0.00087 -3.14054 3.13630 -0.00337 3.13994 -0.00322 -0.00341 3.13662 -3.14030 0.00287 -0.00062 -3.14065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.002948 0.000577 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.257496e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.0088844074 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 -0.0613346761 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.066808 0.000000 6.513757 4.175762 0.000000 8.168060 2.294987 2.285050 0.000000 8.209737 4.642923 2.292113 2.367558 0.000000 9.650452 6.653833 4.188969 4.461579 2.217792 0.000000 7.846667 1.430973 2.828258 1.513292 3.777690 5.913510 0.000000 9.570323 2.342332 3.706740 1.508508 2.957946 4.633297 2.477956 0.000000 10.081772 1.428013 4.478649 2.300929 4.313476 6.027046 2.308770 1.534265 0.000000 6.713083 2.394590 3.115465 2.495649 4.356118 6.573863 1.529115 3.543011 3.557554 0.000000 7.962750 2.416507 2.995712 2.515206 4.409972 6.373088 1.529180 3.514433 3.092545 2.573524 0.000000 10.557593 3.668436 4.278270 2.560252 2.944430 3.919496 3.734660 1.528045 2.509150 4.934976 4.389101 0.000000 9.721545 3.012452 4.530979 2.506133 3.529068 5.084780 3.331121 1.532640 2.511341 3.857223 4.680960 2.534988 0.000000 6.781938 2.992771 4.395138 3.888198 5.861662 8.077198 2.572192 4.788828 4.391342 1.531104 3.100041 6.208630 5.076293 0.000000 7.488458 3.566368 1.229700 1.336990 1.445620 3.597850 2.468476 2.577020 3.585850 3.068765 3.052718 3.126427 3.405163 4.521471 0.000000 6.073269 4.350108 5.272342 5.038448 6.733154 8.924443 3.933166 5.945543 5.720639 2.549571 4.560932 7.411226 5.932146 1.542315 5.499619 0.000000 4.563201 5.299976 4.996013 5.400876 6.664093 8.759259 4.514081 6.547387 6.587028 3.067019 4.991987 7.914844 6.585875 2.542950 5.495945 1.510979 0.000000 8.450381 5.318296 3.353419 3.210713 1.384737 2.261442 4.615181 3.474377 4.974975 4.922560 5.525633 3.500815 3.445347 6.450764 2.543569 7.105859 7.015916 0.000000 8.981289 5.627385 3.049592 3.416197 1.366674 1.316031 4.789332 3.829586 5.099674 5.549334 5.108096 3.279439 4.583743 7.008277 2.489360 7.959929 7.833828 2.214949 0.000000 4.027496 6.069098 5.360190 6.130397 7.323607 9.360240 5.163292 7.404472 7.365098 3.917176 5.242878 8.685415 7.660196 3.244770 6.092816 2.527072 1.400401 7.842629 8.357973 0.000000 4.028024 5.810777 4.906151 5.473998 6.309958 8.270564 4.943994 6.606183 6.947071 3.474218 5.643232 7.913336 6.446743 3.495357 5.368436 2.537140 1.398542 6.428013 7.506887 2.401745 0.000000 9.335554 6.486603 4.313975 4.350879 2.187059 1.385355 5.817403 4.442036 5.954359 6.245156 6.579899 4.022258 4.474602 7.775625 3.601094 8.456050 8.307278 1.366574 2.149925 9.070528 7.672004 0.000000 2.735172 7.141380 5.632047 6.834842 7.639339 9.505866 6.072500 8.209197 8.348122 4.885893 6.069966 9.383115 8.485748 4.495423 6.534192 3.816662 2.436302 8.125121 8.570529 1.393157 2.787806 9.250426 0.000000 2.733732 6.921998 5.197092 6.247145 6.663153 8.423030 5.886064 7.490162 7.978871 4.535731 6.423091 8.666334 7.397727 4.682584 5.857477 3.824779 2.436231 6.754409 7.733692 2.787672 1.395017 7.868387 2.426573 0.000000 1.771238 7.500814 5.541785 6.870635 7.317163 9.046018 6.375118 8.230585 8.607783 5.126717 6.597699 9.358407 8.349973 5.070396 6.410788 4.302168 2.791964 7.606654 8.260818 2.395974 2.396029 8.670431 1.391460 1.389563 0.000000 10.486379 2.087038 4.633961 2.738262 4.576936 6.124853 2.711616 2.181818 1.095459 4.160491 2.933814 2.604518 3.451232 4.906793 3.848414 6.352096 7.160439 5.448141 5.116286 7.773829 7.614391 6.294856 8.717623 8.575170 9.069014 0.000000 10.921200 2.050586 5.502805 3.259746 5.141019 6.727518 3.238024 2.192512 1.088760 4.282768 4.082159 2.994335 2.626981 4.962568 4.553032 6.193665 7.209945 5.612909 5.928209 8.078776 7.568046 6.550670 9.136829 8.684902 9.392371 1.785449 0.000000 5.771648 3.325937 2.468348 2.721293 4.056125 6.226697 2.137547 4.036689 4.327459 1.090654 2.843959 5.274630 4.400698 2.159616 2.782709 2.815435 2.750498 4.646875 5.208889 3.455689 2.944198 5.931351 4.176560 3.760454 4.286878 4.829484 5.157332 0.000000 7.048869 2.577932 3.615670 2.647485 4.347341 6.517976 2.126149 3.380313 3.588252 1.094216 3.481810 4.849430 3.248754 2.160973 3.303654 2.747320 3.360770 4.615239 5.652088 4.479567 3.462216 5.976147 5.427014 4.615151 5.462858 4.415990 4.125330 1.761182 0.000000 7.150022 3.366413 2.454092 2.886269 4.310077 6.217809 2.175436 4.156612 4.033568 2.797167 1.088127 4.933949 5.284362 3.360427 2.940783 4.635101 4.731080 5.479993 4.931525 4.786737 5.317627 6.489938 5.411939 5.891783 5.918612 3.886246 5.065599 2.639891 3.792636 0.000000 8.201155 2.607089 3.977009 3.434973 5.468780 7.457582 2.142316 4.274695 3.523726 2.861667 1.090672 5.239628 5.331418 2.816213 4.091113 4.305089 4.912749 6.530248 6.197059 5.059537 5.798419 7.628065 6.029184 6.668389 6.751433 3.353803 4.352145 3.297931 3.811140 1.773237 0.000000 8.875909 2.714254 3.360260 2.679209 4.381349 6.113913 2.166405 3.373988 2.885934 3.505987 1.091399 3.907502 4.758114 4.124462 3.225182 5.613774 6.073209 5.591924 4.844273 6.315022 6.667881 6.493362 7.090819 7.410599 7.588359 2.367727 3.884037 3.790160 4.281519 1.773950 1.771932 0.000000 10.567683 4.505921 4.407075 3.023186 2.562391 3.100893 4.407739 2.188483 3.468820 5.418821 5.155427 1.089511 2.713503 6.809552 3.234653 7.883314 8.253879 2.801772 2.777472 9.068737 8.069886 3.091804 9.657269 8.716371 9.478305 3.677982 3.895673 5.615327 5.217944 5.549598 6.081812 4.757793 0.000000 10.518838 3.911950 4.047694 2.715986 3.005385 3.863950 3.783266 2.176937 2.835283 5.127728 4.049002 1.091435 3.481876 6.351381 3.073103 7.652797 8.077429 3.901999 3.023598 8.689076 8.165839 4.314066 9.329753 8.839831 9.385649 2.523496 3.514974 5.369293 5.266602 4.508045 4.939935 3.372486 1.779588 0.000000 11.551917 3.997002 5.327456 3.445130 4.013129 4.778167 4.405613 2.132502 2.634003 5.638321 5.051350 1.093537 2.848645 6.790647 4.180414 8.018244 8.670054 4.425549 4.277793 9.482567 8.727505 4.850368 10.267368 9.567712 10.290419 2.672267 2.737723 6.119797 5.489478 5.734835 5.769801 4.491087 1.761033 1.771618 0.000000 9.231490 2.699856 4.653504 2.717460 4.112878 5.894171 3.095722 2.175179 2.713019 3.258782 4.580854 3.483999 1.091533 4.323667 3.697487 5.039004 5.797666 4.029374 5.313362 6.952600 5.702893 5.208674 7.861463 6.770382 7.762006 3.778121 2.776515 3.928183 2.473114 5.196368 5.077666 4.879743 3.754549 4.323068 3.799572 0.000000 10.794743 3.551758 5.549597 3.440712 4.383958 5.653256 4.175595 2.152040 2.780492 4.795484 5.446829 2.740493 1.093004 5.883014 4.388254 6.751805 7.528442 4.225962 5.276287 8.626743 7.427848 5.060719 9.509062 8.425696 9.399893 3.662880 2.483455 5.431375 4.172241 6.156569 6.019461 5.396306 2.936526 3.782400 2.622417 1.774644 0.000000 9.485385 3.916005 4.445420 2.832380 3.076384 4.425843 3.923642 2.179785 3.469760 4.274332 5.257777 2.817902 1.088880 5.625779 3.322476 6.331717 6.776871 2.617945 4.140777 7.868955 6.418208 3.607591 8.550139 7.223161 8.242426 4.313736 3.686424 4.587372 3.604725 5.684344 6.020766 5.362134 2.563999 3.761433 3.297092 1.773245 1.766290 0.000000 6.630750 3.456606 4.411276 4.254164 6.171559 8.347234 2.859671 5.291369 4.808198 2.166706 2.808991 6.591583 5.828505 1.094005 4.752115 2.159231 2.778853 6.937829 7.189059 2.979875 3.916774 8.207974 4.187326 4.906290 4.995610 5.101545 5.486673 2.485352 3.067367 2.896044 2.322981 3.858276 7.246314 6.555884 7.209817 5.195669 6.649242 6.380566 0.000000 7.843323 2.646088 5.125524 4.163090 6.349112 8.547800 2.782626 4.754111 4.065165 2.163787 3.360911 6.194919 4.990987 1.093733 5.049794 2.156838 3.468486 6.918312 7.488196 4.186948 4.413569 8.237747 5.499981 5.677538 6.112784 4.605761 4.442546 3.062992 2.535928 3.909744 2.892350 4.239874 6.897824 6.399637 6.612909 4.193860 5.634226 5.707959 1.760048 0.000000 6.535212 4.415298 5.611648 5.113095 6.747244 8.904313 4.188587 5.831295 5.701422 2.785865 5.114302 7.336507 5.540326 2.165115 5.650934 1.094113 2.141272 6.922576 8.049356 3.404382 2.636030 8.284987 4.568305 4.023990 4.792196 6.482729 6.037746 3.175884 2.534275 5.298382 4.962185 6.107350 7.738100 7.729500 7.886013 4.553861 6.298435 5.899828 3.060016 2.488971 0.000000 6.533962 4.972747 6.224287 5.954707 7.760092 9.962789 4.717300 6.800691 6.387141 3.479799 5.163633 8.272469 6.817616 2.155975 6.482839 1.094221 2.139429 8.176169 8.961495 2.730804 3.325051 9.526931 4.085405 4.509875 4.790785 6.960401 6.785112 3.809659 3.733560 5.278622 4.694443 6.202594 8.817155 8.484247 8.814730 5.894244 7.563953 7.299065 2.478701 2.435252 1.761961 0.000000 8.126669 5.142170 3.633304 3.281485 2.157001 3.320631 4.518478 3.530962 4.975496 4.549473 5.645920 3.927714 3.102931 6.036000 2.853000 6.520919 6.465638 1.076159 3.237827 7.427295 5.785152 2.240792 7.765761 6.195834 7.190033 5.635307 5.518215 4.329875 4.043040 5.656229 6.561405 5.876406 3.342191 4.504623 4.769778 3.466874 3.937049 2.180380 6.656621 6.490640 6.208647 7.598984 0.000000 9.182599 5.723283 3.106302 3.650361 2.141070 2.142741 4.849893 4.152417 5.189739 5.767673 4.842110 3.514342 5.181001 7.128335 2.769897 8.197075 8.076044 3.242432 1.078551 8.452141 7.900297 3.204186 8.657662 8.113894 8.483822 4.985593 6.089466 5.426723 6.053902 4.607998 5.915756 4.431667 3.272950 2.919142 4.470784 5.891090 5.849726 4.919641 7.155717 7.600594 8.413928 9.140460 4.216016 0.000000 4.876225 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1.078420 10.005189 8.445197 9.320628 7.207750 7.305078 6.803853 6.734107 7.536982 8.647827 7.542914 3.814617 5.221429 5.534825 5.807186 5.550454 4.110562 9.131393 9.084733 8.956823 10.297665 2.756420 4.193738 10.569587 7.797764 0.000000 2.873396 7.870139 6.238394 7.580160 8.354213 10.155020 6.778071 8.992291 9.070224 5.716677 6.559814 10.107991 9.384642 5.247551 7.233019 4.683468 3.417832 8.934960 9.183297 2.157376 3.870655 10.008496 1.082857 3.406172 2.154288 9.341199 9.895378 5.007035 6.360580 5.824207 6.454340 7.536203 10.413536 9.960554 11.001904 8.798125 10.409483 9.472613 4.755261 6.218029 5.521193 4.805180 8.657264 9.168948 2.472461 4.955254 10.791760 0.000000 2.872090 7.512241 5.525786 6.617836 6.709024 8.286893 6.477279 7.798366 8.458091 5.177868 7.127725 8.899000 7.577210 5.528177 6.117042 4.694409 3.417227 6.607412 7.752764 3.870435 2.158692 7.629302 3.406526 1.082766 2.152718 9.101537 9.143314 4.381284 5.098087 6.594728 7.483175 8.059709 8.817928 9.131207 9.817974 7.006458 8.595926 7.253220 5.845842 6.492964 4.710929 5.435990 6.006787 8.237246 4.955383 2.473533 8.088384 4.298546 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956901 0.1144424 0.0919575 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= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.52D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77186686468 -1513.77186686 1 1.508083265408e+03 -8.316540397607e+03 2.908726005307e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15177 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. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.53D+02 4.88D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.00D+01 9.92D-01. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.71D-01 5.66D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.28D-03 3.66D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.85D-06 1.89D-04. 130 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 8.12D-09 8.60D-06. 43 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.15D-11 2.56D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.45D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 911 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.633 -18.003 401.116 34.982 3.141 349.325 353.525 -19.295 410.168 39.299 2.626 367.044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT180264.800S Thu Dec 2 23:27:28 2021 1.46623527e+00 -3.41960922e+00 1.24496976e+00 3.51632578e+02 -1.80028536e+01 4.01116287e+02 3.49818477e+01 3.14142625e+00 3.49325163e+02 -1.7525 0.0003 0.0013 0.0014 6.2659 9.7643 15.1786 21.1941 31.1518 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 2-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/water/CONF315/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF315 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2386.0088844074 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 -0.0613346761 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.066808 0.000000 6.513757 4.175762 0.000000 8.168060 2.294987 2.285050 0.000000 8.209737 4.642923 2.292113 2.367558 0.000000 9.650452 6.653833 4.188969 4.461579 2.217792 0.000000 7.846667 1.430973 2.828258 1.513292 3.777690 5.913510 0.000000 9.570323 2.342332 3.706740 1.508508 2.957946 4.633297 2.477956 0.000000 10.081772 1.428013 4.478649 2.300929 4.313476 6.027046 2.308770 1.534265 0.000000 6.713083 2.394590 3.115465 2.495649 4.356118 6.573863 1.529115 3.543011 3.557554 0.000000 7.962750 2.416507 2.995712 2.515206 4.409972 6.373088 1.529180 3.514433 3.092545 2.573524 0.000000 10.557593 3.668436 4.278270 2.560252 2.944430 3.919496 3.734660 1.528045 2.509150 4.934976 4.389101 0.000000 9.721545 3.012452 4.530979 2.506133 3.529068 5.084780 3.331121 1.532640 2.511341 3.857223 4.680960 2.534988 0.000000 6.781938 2.992771 4.395138 3.888198 5.861662 8.077198 2.572192 4.788828 4.391342 1.531104 3.100041 6.208630 5.076293 0.000000 7.488458 3.566368 1.229700 1.336990 1.445620 3.597850 2.468476 2.577020 3.585850 3.068765 3.052718 3.126427 3.405163 4.521471 0.000000 6.073269 4.350108 5.272342 5.038448 6.733154 8.924443 3.933166 5.945543 5.720639 2.549571 4.560932 7.411226 5.932146 1.542315 5.499619 0.000000 4.563201 5.299976 4.996013 5.400876 6.664093 8.759259 4.514081 6.547387 6.587028 3.067019 4.991987 7.914844 6.585875 2.542950 5.495945 1.510979 0.000000 8.450381 5.318296 3.353419 3.210713 1.384737 2.261442 4.615181 3.474377 4.974975 4.922560 5.525633 3.500815 3.445347 6.450764 2.543569 7.105859 7.015916 0.000000 8.981289 5.627385 3.049592 3.416197 1.366674 1.316031 4.789332 3.829586 5.099674 5.549334 5.108096 3.279439 4.583743 7.008277 2.489360 7.959929 7.833828 2.214949 0.000000 4.027496 6.069098 5.360190 6.130397 7.323607 9.360240 5.163292 7.404472 7.365098 3.917176 5.242878 8.685415 7.660196 3.244770 6.092816 2.527072 1.400401 7.842629 8.357973 0.000000 4.028024 5.810777 4.906151 5.473998 6.309958 8.270564 4.943994 6.606183 6.947071 3.474218 5.643232 7.913336 6.446743 3.495357 5.368436 2.537140 1.398542 6.428013 7.506887 2.401745 0.000000 9.335554 6.486603 4.313975 4.350879 2.187059 1.385355 5.817403 4.442036 5.954359 6.245156 6.579899 4.022258 4.474602 7.775625 3.601094 8.456050 8.307278 1.366574 2.149925 9.070528 7.672004 0.000000 2.735172 7.141380 5.632047 6.834842 7.639339 9.505866 6.072500 8.209197 8.348122 4.885893 6.069966 9.383115 8.485748 4.495423 6.534192 3.816662 2.436302 8.125121 8.570529 1.393157 2.787806 9.250426 0.000000 2.733732 6.921998 5.197092 6.247145 6.663153 8.423030 5.886064 7.490162 7.978871 4.535731 6.423091 8.666334 7.397727 4.682584 5.857477 3.824779 2.436231 6.754409 7.733692 2.787672 1.395017 7.868387 2.426573 0.000000 1.771238 7.500814 5.541785 6.870635 7.317163 9.046018 6.375118 8.230585 8.607783 5.126717 6.597699 9.358407 8.349973 5.070396 6.410788 4.302168 2.791964 7.606654 8.260818 2.395974 2.396029 8.670431 1.391460 1.389563 0.000000 10.486379 2.087038 4.633961 2.738262 4.576936 6.124853 2.711616 2.181818 1.095459 4.160491 2.933814 2.604518 3.451232 4.906793 3.848414 6.352096 7.160439 5.448141 5.116286 7.773829 7.614391 6.294856 8.717623 8.575170 9.069014 0.000000 10.921200 2.050586 5.502805 3.259746 5.141019 6.727518 3.238024 2.192512 1.088760 4.282768 4.082159 2.994335 2.626981 4.962568 4.553032 6.193665 7.209945 5.612909 5.928209 8.078776 7.568046 6.550670 9.136829 8.684902 9.392371 1.785449 0.000000 5.771648 3.325937 2.468348 2.721293 4.056125 6.226697 2.137547 4.036689 4.327459 1.090654 2.843959 5.274630 4.400698 2.159616 2.782709 2.815435 2.750498 4.646875 5.208889 3.455689 2.944198 5.931351 4.176560 3.760454 4.286878 4.829484 5.157332 0.000000 7.048869 2.577932 3.615670 2.647485 4.347341 6.517976 2.126149 3.380313 3.588252 1.094216 3.481810 4.849430 3.248754 2.160973 3.303654 2.747320 3.360770 4.615239 5.652088 4.479567 3.462216 5.976147 5.427014 4.615151 5.462858 4.415990 4.125330 1.761182 0.000000 7.150022 3.366413 2.454092 2.886269 4.310077 6.217809 2.175436 4.156612 4.033568 2.797167 1.088127 4.933949 5.284362 3.360427 2.940783 4.635101 4.731080 5.479993 4.931525 4.786737 5.317627 6.489938 5.411939 5.891783 5.918612 3.886246 5.065599 2.639891 3.792636 0.000000 8.201155 2.607089 3.977009 3.434973 5.468780 7.457582 2.142316 4.274695 3.523726 2.861667 1.090672 5.239628 5.331418 2.816213 4.091113 4.305089 4.912749 6.530248 6.197059 5.059537 5.798419 7.628065 6.029184 6.668389 6.751433 3.353803 4.352145 3.297931 3.811140 1.773237 0.000000 8.875909 2.714254 3.360260 2.679209 4.381349 6.113913 2.166405 3.373988 2.885934 3.505987 1.091399 3.907502 4.758114 4.124462 3.225182 5.613774 6.073209 5.591924 4.844273 6.315022 6.667881 6.493362 7.090819 7.410599 7.588359 2.367727 3.884037 3.790160 4.281519 1.773950 1.771932 0.000000 10.567683 4.505921 4.407075 3.023186 2.562391 3.100893 4.407739 2.188483 3.468820 5.418821 5.155427 1.089511 2.713503 6.809552 3.234653 7.883314 8.253879 2.801772 2.777472 9.068737 8.069886 3.091804 9.657269 8.716371 9.478305 3.677982 3.895673 5.615327 5.217944 5.549598 6.081812 4.757793 0.000000 10.518838 3.911950 4.047694 2.715986 3.005385 3.863950 3.783266 2.176937 2.835283 5.127728 4.049002 1.091435 3.481876 6.351381 3.073103 7.652797 8.077429 3.901999 3.023598 8.689076 8.165839 4.314066 9.329753 8.839831 9.385649 2.523496 3.514974 5.369293 5.266602 4.508045 4.939935 3.372486 1.779588 0.000000 11.551917 3.997002 5.327456 3.445130 4.013129 4.778167 4.405613 2.132502 2.634003 5.638321 5.051350 1.093537 2.848645 6.790647 4.180414 8.018244 8.670054 4.425549 4.277793 9.482567 8.727505 4.850368 10.267368 9.567712 10.290419 2.672267 2.737723 6.119797 5.489478 5.734835 5.769801 4.491087 1.761033 1.771618 0.000000 9.231490 2.699856 4.653504 2.717460 4.112878 5.894171 3.095722 2.175179 2.713019 3.258782 4.580854 3.483999 1.091533 4.323667 3.697487 5.039004 5.797666 4.029374 5.313362 6.952600 5.702893 5.208674 7.861463 6.770382 7.762006 3.778121 2.776515 3.928183 2.473114 5.196368 5.077666 4.879743 3.754549 4.323068 3.799572 0.000000 10.794743 3.551758 5.549597 3.440712 4.383958 5.653256 4.175595 2.152040 2.780492 4.795484 5.446829 2.740493 1.093004 5.883014 4.388254 6.751805 7.528442 4.225962 5.276287 8.626743 7.427848 5.060719 9.509062 8.425696 9.399893 3.662880 2.483455 5.431375 4.172241 6.156569 6.019461 5.396306 2.936526 3.782400 2.622417 1.774644 0.000000 9.485385 3.916005 4.445420 2.832380 3.076384 4.425843 3.923642 2.179785 3.469760 4.274332 5.257777 2.817902 1.088880 5.625779 3.322476 6.331717 6.776871 2.617945 4.140777 7.868955 6.418208 3.607591 8.550139 7.223161 8.242426 4.313736 3.686424 4.587372 3.604725 5.684344 6.020766 5.362134 2.563999 3.761433 3.297092 1.773245 1.766290 0.000000 6.630750 3.456606 4.411276 4.254164 6.171559 8.347234 2.859671 5.291369 4.808198 2.166706 2.808991 6.591583 5.828505 1.094005 4.752115 2.159231 2.778853 6.937829 7.189059 2.979875 3.916774 8.207974 4.187326 4.906290 4.995610 5.101545 5.486673 2.485352 3.067367 2.896044 2.322981 3.858276 7.246314 6.555884 7.209817 5.195669 6.649242 6.380566 0.000000 7.843323 2.646088 5.125524 4.163090 6.349112 8.547800 2.782626 4.754111 4.065165 2.163787 3.360911 6.194919 4.990987 1.093733 5.049794 2.156838 3.468486 6.918312 7.488196 4.186948 4.413569 8.237747 5.499981 5.677538 6.112784 4.605761 4.442546 3.062992 2.535928 3.909744 2.892350 4.239874 6.897824 6.399637 6.612909 4.193860 5.634226 5.707959 1.760048 0.000000 6.535212 4.415298 5.611648 5.113095 6.747244 8.904313 4.188587 5.831295 5.701422 2.785865 5.114302 7.336507 5.540326 2.165115 5.650934 1.094113 2.141272 6.922576 8.049356 3.404382 2.636030 8.284987 4.568305 4.023990 4.792196 6.482729 6.037746 3.175884 2.534275 5.298382 4.962185 6.107350 7.738100 7.729500 7.886013 4.553861 6.298435 5.899828 3.060016 2.488971 0.000000 6.533962 4.972747 6.224287 5.954707 7.760092 9.962789 4.717300 6.800691 6.387141 3.479799 5.163633 8.272469 6.817616 2.155975 6.482839 1.094221 2.139429 8.176169 8.961495 2.730804 3.325051 9.526931 4.085405 4.509875 4.790785 6.960401 6.785112 3.809659 3.733560 5.278622 4.694443 6.202594 8.817155 8.484247 8.814730 5.894244 7.563953 7.299065 2.478701 2.435252 1.761961 0.000000 8.126669 5.142170 3.633304 3.281485 2.157001 3.320631 4.518478 3.530962 4.975496 4.549473 5.645920 3.927714 3.102931 6.036000 2.853000 6.520919 6.465638 1.076159 3.237827 7.427295 5.785152 2.240792 7.765761 6.195834 7.190033 5.635307 5.518215 4.329875 4.043040 5.656229 6.561405 5.876406 3.342191 4.504623 4.769778 3.466874 3.937049 2.180380 6.656621 6.490640 6.208647 7.598984 0.000000 9.182599 5.723283 3.106302 3.650361 2.141070 2.142741 4.849893 4.152417 5.189739 5.767673 4.842110 3.514342 5.181001 7.128335 2.769897 8.197075 8.076044 3.242432 1.078551 8.452141 7.900297 3.204186 8.657662 8.113894 8.483822 4.985593 6.089466 5.426723 6.053902 4.607998 5.915756 4.431667 3.272950 2.919142 4.470784 5.891090 5.849726 4.919641 7.155717 7.600594 8.413928 9.140460 4.216016 0.000000 4.876225 6.066143 5.797889 6.424423 7.840145 9.916260 5.272933 7.655579 7.407099 4.190222 5.134492 8.935490 8.031988 3.215772 6.515453 2.724909 2.153645 8.481636 8.831335 1.084985 3.388122 9.718275 2.141113 3.872630 3.376914 7.720834 8.100467 3.913724 4.883628 4.747151 4.742554 6.185749 9.431710 8.873234 9.673813 7.321821 8.948138 8.366840 2.683350 4.009150 3.749835 2.586920 8.121088 8.822489 0.000000 4.876085 5.595304 5.026507 5.258282 6.062700 7.998693 4.881774 6.213927 6.645648 3.420907 5.842102 7.545019 5.824522 3.654663 5.253464 2.742412 2.151830 5.987903 7.337578 3.388185 1.084641 7.251949 3.872414 2.142416 3.376257 7.430379 7.164706 3.075704 3.068196 5.665417 6.066972 6.813536 7.638905 7.934270 8.306585 5.035184 6.758576 5.741771 4.328680 4.422205 2.403928 3.623367 5.213337 7.853649 4.289700 0.000000 9.906636 7.369222 5.322238 5.314169 3.241748 2.158111 6.771910 5.279879 6.808855 7.111067 7.613717 4.830667 5.081961 8.635456 4.625684 9.216241 9.045767 2.198028 3.175446 9.866048 8.297815 1.078420 10.005189 8.445197 9.320628 7.207750 7.305078 6.803853 6.734107 7.536982 8.647827 7.542914 3.814617 5.221429 5.534825 5.807186 5.550454 4.110562 9.131393 9.084733 8.956823 10.297665 2.756420 4.193738 10.569587 7.797764 0.000000 2.873396 7.870139 6.238394 7.580160 8.354213 10.155020 6.778071 8.992291 9.070224 5.716677 6.559814 10.107991 9.384642 5.247551 7.233019 4.683468 3.417832 8.934960 9.183297 2.157376 3.870655 10.008496 1.082857 3.406172 2.154288 9.341199 9.895378 5.007035 6.360580 5.824207 6.454340 7.536203 10.413536 9.960554 11.001904 8.798125 10.409483 9.472613 4.755261 6.218029 5.521193 4.805180 8.657264 9.168948 2.472461 4.955254 10.791760 0.000000 2.872090 7.512241 5.525786 6.617836 6.709024 8.286893 6.477279 7.798366 8.458091 5.177868 7.127725 8.899000 7.577210 5.528177 6.117042 4.694409 3.417227 6.607412 7.752764 3.870435 2.158692 7.629302 3.406526 1.082766 2.152718 9.101537 9.143314 4.381284 5.098087 6.594728 7.483175 8.059709 8.817928 9.131207 9.817974 7.006458 8.595926 7.253220 5.845842 6.492964 4.710929 5.435990 6.006787 8.237246 4.955383 2.473533 8.088384 4.298546 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956901 0.1144424 0.0919575 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= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.52D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77186686471 -1513.77186686 1 1.508083265039e+03 -8.316540397934e+03 2.908726006004e+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. PT1502.700S Thu Dec 2 23:28:37 2021 GINC-DEPAZ12 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF315 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7718669 RMSD=2.028e-09 Dipole=2.869219,2.4653209,-1.0408154 Quadrupole=2.169751,-16.6967189,14.5269679,1.5489039,0.4068741,7.5516438 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0298883963 0.3346840175 0.2854814228 0 2.9461356209 1.6112061309 0.1932930052 0 0.1949800257 -1.3863298417 1.1329235518 0 2.0929746666 -0.5192892194 0.2016294937 0 1.5466221829 -2.8089945458 -0.0515055665 0 2.0228872086 -4.9748135657 -0.0198998173 0 1.7886231285 0.8972674239 0.6384230932 0 3.4701884459 -0.5906626542 -0.409750525 0 4.0448501742 0.6990432923 0.1905765435 0 0.5791979861 1.4376977136 -0.1253949137 0 1.6800739147 1.0040448739 2.160003306 0 4.308305746 -1.7909483764 0.0281925988 0 3.4000827935 -0.4707535169 -1.9360834325 0 0.2462254872 2.9022218949 0.1722262441 0 1.2275976018 -1.5010564042 0.4751232373 0 -0.9003980299 3.4285856255 -0.7148649237 0 -2.1978072819 2.6857186034 -0.4959224288 0 1.4442063213 -3.2481564604 -1.3607594153 0 1.8839206158 -3.8905378791 0.712883896 0 -2.9625540156 2.9185679186 0.6538888108 0 -2.6412108679 1.7144280192 -1.3991982377 0 1.7429207142 -4.5810059513 -1.3182612567 0 -4.1348467215 2.2080274999 0.9023824573 0 -3.8115265033 0.9901759092 -1.1713965567 0 -4.5428822333 1.2478160185 -0.0183029258 0 4.414049519 0.5287269053 1.2077861083 0 4.8399674043 1.1212579843 -0.4217319224 0 -0.2804496556 0.8087635346 0.1090722969 0 0.7919457459 1.3176413924 -1.1919944149 0 0.7573156731 0.5561762957 2.5232529017 0 1.6941783645 2.0591766688 2.4357997628 0 2.5269237377 0.5081960336 2.637634651 0 4.06159689 -2.6943667572 -0.5285884119 0 4.1982812424 -1.9830832798 1.0969346765 0 5.3570784809 -1.5556681005 -0.1731578171 0 2.8516347675 0.4258577646 -2.2305962459 0 4.4160272588 -0.4056230474 -2.3339189249 0 2.9177156891 -1.3397770975 -2.3808066846 0 -0.0390281388 3.017833734 1.2220408028 0 1.1294005721 3.5261158872 0.0078781581 0 -0.6075407966 3.3509355609 -1.7661917078 0 -1.0490032984 4.4905468347 -0.496977906 0 1.1463643144 -2.5918013145 -2.1598878027 0 2.026552922 -3.8105990431 1.7789689214 0 -2.6386058989 3.6663960587 1.3701312488 0 -2.0642820504 1.5133502991 -2.295393797 0 1.76448454 -5.2779543012 -2.1409323336 0 -4.7191251517 2.3994907151 1.7937515325 0 -4.1434886116 0.2400859587 -1.8781840075 Gaussian 16 2-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/water/CONF315/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxpoconazole CONF315 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2386.0088844074 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 -0.0613346761 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.066808 0.000000 6.513757 4.175762 0.000000 8.168060 2.294987 2.285050 0.000000 8.209737 4.642923 2.292113 2.367558 0.000000 9.650452 6.653833 4.188969 4.461579 2.217792 0.000000 7.846667 1.430973 2.828258 1.513292 3.777690 5.913510 0.000000 9.570323 2.342332 3.706740 1.508508 2.957946 4.633297 2.477956 0.000000 10.081772 1.428013 4.478649 2.300929 4.313476 6.027046 2.308770 1.534265 0.000000 6.713083 2.394590 3.115465 2.495649 4.356118 6.573863 1.529115 3.543011 3.557554 0.000000 7.962750 2.416507 2.995712 2.515206 4.409972 6.373088 1.529180 3.514433 3.092545 2.573524 0.000000 10.557593 3.668436 4.278270 2.560252 2.944430 3.919496 3.734660 1.528045 2.509150 4.934976 4.389101 0.000000 9.721545 3.012452 4.530979 2.506133 3.529068 5.084780 3.331121 1.532640 2.511341 3.857223 4.680960 2.534988 0.000000 6.781938 2.992771 4.395138 3.888198 5.861662 8.077198 2.572192 4.788828 4.391342 1.531104 3.100041 6.208630 5.076293 0.000000 7.488458 3.566368 1.229700 1.336990 1.445620 3.597850 2.468476 2.577020 3.585850 3.068765 3.052718 3.126427 3.405163 4.521471 0.000000 6.073269 4.350108 5.272342 5.038448 6.733154 8.924443 3.933166 5.945543 5.720639 2.549571 4.560932 7.411226 5.932146 1.542315 5.499619 0.000000 4.563201 5.299976 4.996013 5.400876 6.664093 8.759259 4.514081 6.547387 6.587028 3.067019 4.991987 7.914844 6.585875 2.542950 5.495945 1.510979 0.000000 8.450381 5.318296 3.353419 3.210713 1.384737 2.261442 4.615181 3.474377 4.974975 4.922560 5.525633 3.500815 3.445347 6.450764 2.543569 7.105859 7.015916 0.000000 8.981289 5.627385 3.049592 3.416197 1.366674 1.316031 4.789332 3.829586 5.099674 5.549334 5.108096 3.279439 4.583743 7.008277 2.489360 7.959929 7.833828 2.214949 0.000000 4.027496 6.069098 5.360190 6.130397 7.323607 9.360240 5.163292 7.404472 7.365098 3.917176 5.242878 8.685415 7.660196 3.244770 6.092816 2.527072 1.400401 7.842629 8.357973 0.000000 4.028024 5.810777 4.906151 5.473998 6.309958 8.270564 4.943994 6.606183 6.947071 3.474218 5.643232 7.913336 6.446743 3.495357 5.368436 2.537140 1.398542 6.428013 7.506887 2.401745 0.000000 9.335554 6.486603 4.313975 4.350879 2.187059 1.385355 5.817403 4.442036 5.954359 6.245156 6.579899 4.022258 4.474602 7.775625 3.601094 8.456050 8.307278 1.366574 2.149925 9.070528 7.672004 0.000000 2.735172 7.141380 5.632047 6.834842 7.639339 9.505866 6.072500 8.209197 8.348122 4.885893 6.069966 9.383115 8.485748 4.495423 6.534192 3.816662 2.436302 8.125121 8.570529 1.393157 2.787806 9.250426 0.000000 2.733732 6.921998 5.197092 6.247145 6.663153 8.423030 5.886064 7.490162 7.978871 4.535731 6.423091 8.666334 7.397727 4.682584 5.857477 3.824779 2.436231 6.754409 7.733692 2.787672 1.395017 7.868387 2.426573 0.000000 1.771238 7.500814 5.541785 6.870635 7.317163 9.046018 6.375118 8.230585 8.607783 5.126717 6.597699 9.358407 8.349973 5.070396 6.410788 4.302168 2.791964 7.606654 8.260818 2.395974 2.396029 8.670431 1.391460 1.389563 0.000000 10.486379 2.087038 4.633961 2.738262 4.576936 6.124853 2.711616 2.181818 1.095459 4.160491 2.933814 2.604518 3.451232 4.906793 3.848414 6.352096 7.160439 5.448141 5.116286 7.773829 7.614391 6.294856 8.717623 8.575170 9.069014 0.000000 10.921200 2.050586 5.502805 3.259746 5.141019 6.727518 3.238024 2.192512 1.088760 4.282768 4.082159 2.994335 2.626981 4.962568 4.553032 6.193665 7.209945 5.612909 5.928209 8.078776 7.568046 6.550670 9.136829 8.684902 9.392371 1.785449 0.000000 5.771648 3.325937 2.468348 2.721293 4.056125 6.226697 2.137547 4.036689 4.327459 1.090654 2.843959 5.274630 4.400698 2.159616 2.782709 2.815435 2.750498 4.646875 5.208889 3.455689 2.944198 5.931351 4.176560 3.760454 4.286878 4.829484 5.157332 0.000000 7.048869 2.577932 3.615670 2.647485 4.347341 6.517976 2.126149 3.380313 3.588252 1.094216 3.481810 4.849430 3.248754 2.160973 3.303654 2.747320 3.360770 4.615239 5.652088 4.479567 3.462216 5.976147 5.427014 4.615151 5.462858 4.415990 4.125330 1.761182 0.000000 7.150022 3.366413 2.454092 2.886269 4.310077 6.217809 2.175436 4.156612 4.033568 2.797167 1.088127 4.933949 5.284362 3.360427 2.940783 4.635101 4.731080 5.479993 4.931525 4.786737 5.317627 6.489938 5.411939 5.891783 5.918612 3.886246 5.065599 2.639891 3.792636 0.000000 8.201155 2.607089 3.977009 3.434973 5.468780 7.457582 2.142316 4.274695 3.523726 2.861667 1.090672 5.239628 5.331418 2.816213 4.091113 4.305089 4.912749 6.530248 6.197059 5.059537 5.798419 7.628065 6.029184 6.668389 6.751433 3.353803 4.352145 3.297931 3.811140 1.773237 0.000000 8.875909 2.714254 3.360260 2.679209 4.381349 6.113913 2.166405 3.373988 2.885934 3.505987 1.091399 3.907502 4.758114 4.124462 3.225182 5.613774 6.073209 5.591924 4.844273 6.315022 6.667881 6.493362 7.090819 7.410599 7.588359 2.367727 3.884037 3.790160 4.281519 1.773950 1.771932 0.000000 10.567683 4.505921 4.407075 3.023186 2.562391 3.100893 4.407739 2.188483 3.468820 5.418821 5.155427 1.089511 2.713503 6.809552 3.234653 7.883314 8.253879 2.801772 2.777472 9.068737 8.069886 3.091804 9.657269 8.716371 9.478305 3.677982 3.895673 5.615327 5.217944 5.549598 6.081812 4.757793 0.000000 10.518838 3.911950 4.047694 2.715986 3.005385 3.863950 3.783266 2.176937 2.835283 5.127728 4.049002 1.091435 3.481876 6.351381 3.073103 7.652797 8.077429 3.901999 3.023598 8.689076 8.165839 4.314066 9.329753 8.839831 9.385649 2.523496 3.514974 5.369293 5.266602 4.508045 4.939935 3.372486 1.779588 0.000000 11.551917 3.997002 5.327456 3.445130 4.013129 4.778167 4.405613 2.132502 2.634003 5.638321 5.051350 1.093537 2.848645 6.790647 4.180414 8.018244 8.670054 4.425549 4.277793 9.482567 8.727505 4.850368 10.267368 9.567712 10.290419 2.672267 2.737723 6.119797 5.489478 5.734835 5.769801 4.491087 1.761033 1.771618 0.000000 9.231490 2.699856 4.653504 2.717460 4.112878 5.894171 3.095722 2.175179 2.713019 3.258782 4.580854 3.483999 1.091533 4.323667 3.697487 5.039004 5.797666 4.029374 5.313362 6.952600 5.702893 5.208674 7.861463 6.770382 7.762006 3.778121 2.776515 3.928183 2.473114 5.196368 5.077666 4.879743 3.754549 4.323068 3.799572 0.000000 10.794743 3.551758 5.549597 3.440712 4.383958 5.653256 4.175595 2.152040 2.780492 4.795484 5.446829 2.740493 1.093004 5.883014 4.388254 6.751805 7.528442 4.225962 5.276287 8.626743 7.427848 5.060719 9.509062 8.425696 9.399893 3.662880 2.483455 5.431375 4.172241 6.156569 6.019461 5.396306 2.936526 3.782400 2.622417 1.774644 0.000000 9.485385 3.916005 4.445420 2.832380 3.076384 4.425843 3.923642 2.179785 3.469760 4.274332 5.257777 2.817902 1.088880 5.625779 3.322476 6.331717 6.776871 2.617945 4.140777 7.868955 6.418208 3.607591 8.550139 7.223161 8.242426 4.313736 3.686424 4.587372 3.604725 5.684344 6.020766 5.362134 2.563999 3.761433 3.297092 1.773245 1.766290 0.000000 6.630750 3.456606 4.411276 4.254164 6.171559 8.347234 2.859671 5.291369 4.808198 2.166706 2.808991 6.591583 5.828505 1.094005 4.752115 2.159231 2.778853 6.937829 7.189059 2.979875 3.916774 8.207974 4.187326 4.906290 4.995610 5.101545 5.486673 2.485352 3.067367 2.896044 2.322981 3.858276 7.246314 6.555884 7.209817 5.195669 6.649242 6.380566 0.000000 7.843323 2.646088 5.125524 4.163090 6.349112 8.547800 2.782626 4.754111 4.065165 2.163787 3.360911 6.194919 4.990987 1.093733 5.049794 2.156838 3.468486 6.918312 7.488196 4.186948 4.413569 8.237747 5.499981 5.677538 6.112784 4.605761 4.442546 3.062992 2.535928 3.909744 2.892350 4.239874 6.897824 6.399637 6.612909 4.193860 5.634226 5.707959 1.760048 0.000000 6.535212 4.415298 5.611648 5.113095 6.747244 8.904313 4.188587 5.831295 5.701422 2.785865 5.114302 7.336507 5.540326 2.165115 5.650934 1.094113 2.141272 6.922576 8.049356 3.404382 2.636030 8.284987 4.568305 4.023990 4.792196 6.482729 6.037746 3.175884 2.534275 5.298382 4.962185 6.107350 7.738100 7.729500 7.886013 4.553861 6.298435 5.899828 3.060016 2.488971 0.000000 6.533962 4.972747 6.224287 5.954707 7.760092 9.962789 4.717300 6.800691 6.387141 3.479799 5.163633 8.272469 6.817616 2.155975 6.482839 1.094221 2.139429 8.176169 8.961495 2.730804 3.325051 9.526931 4.085405 4.509875 4.790785 6.960401 6.785112 3.809659 3.733560 5.278622 4.694443 6.202594 8.817155 8.484247 8.814730 5.894244 7.563953 7.299065 2.478701 2.435252 1.761961 0.000000 8.126669 5.142170 3.633304 3.281485 2.157001 3.320631 4.518478 3.530962 4.975496 4.549473 5.645920 3.927714 3.102931 6.036000 2.853000 6.520919 6.465638 1.076159 3.237827 7.427295 5.785152 2.240792 7.765761 6.195834 7.190033 5.635307 5.518215 4.329875 4.043040 5.656229 6.561405 5.876406 3.342191 4.504623 4.769778 3.466874 3.937049 2.180380 6.656621 6.490640 6.208647 7.598984 0.000000 9.182599 5.723283 3.106302 3.650361 2.141070 2.142741 4.849893 4.152417 5.189739 5.767673 4.842110 3.514342 5.181001 7.128335 2.769897 8.197075 8.076044 3.242432 1.078551 8.452141 7.900297 3.204186 8.657662 8.113894 8.483822 4.985593 6.089466 5.426723 6.053902 4.607998 5.915756 4.431667 3.272950 2.919142 4.470784 5.891090 5.849726 4.919641 7.155717 7.600594 8.413928 9.140460 4.216016 0.000000 4.876225 6.066143 5.797889 6.424423 7.840145 9.916260 5.272933 7.655579 7.407099 4.190222 5.134492 8.935490 8.031988 3.215772 6.515453 2.724909 2.153645 8.481636 8.831335 1.084985 3.388122 9.718275 2.141113 3.872630 3.376914 7.720834 8.100467 3.913724 4.883628 4.747151 4.742554 6.185749 9.431710 8.873234 9.673813 7.321821 8.948138 8.366840 2.683350 4.009150 3.749835 2.586920 8.121088 8.822489 0.000000 4.876085 5.595304 5.026507 5.258282 6.062700 7.998693 4.881774 6.213927 6.645648 3.420907 5.842102 7.545019 5.824522 3.654663 5.253464 2.742412 2.151830 5.987903 7.337578 3.388185 1.084641 7.251949 3.872414 2.142416 3.376257 7.430379 7.164706 3.075704 3.068196 5.665417 6.066972 6.813536 7.638905 7.934270 8.306585 5.035184 6.758576 5.741771 4.328680 4.422205 2.403928 3.623367 5.213337 7.853649 4.289700 0.000000 9.906636 7.369222 5.322238 5.314169 3.241748 2.158111 6.771910 5.279879 6.808855 7.111067 7.613717 4.830667 5.081961 8.635456 4.625684 9.216241 9.045767 2.198028 3.175446 9.866048 8.297815 1.078420 10.005189 8.445197 9.320628 7.207750 7.305078 6.803853 6.734107 7.536982 8.647827 7.542914 3.814617 5.221429 5.534825 5.807186 5.550454 4.110562 9.131393 9.084733 8.956823 10.297665 2.756420 4.193738 10.569587 7.797764 0.000000 2.873396 7.870139 6.238394 7.580160 8.354213 10.155020 6.778071 8.992291 9.070224 5.716677 6.559814 10.107991 9.384642 5.247551 7.233019 4.683468 3.417832 8.934960 9.183297 2.157376 3.870655 10.008496 1.082857 3.406172 2.154288 9.341199 9.895378 5.007035 6.360580 5.824207 6.454340 7.536203 10.413536 9.960554 11.001904 8.798125 10.409483 9.472613 4.755261 6.218029 5.521193 4.805180 8.657264 9.168948 2.472461 4.955254 10.791760 0.000000 2.872090 7.512241 5.525786 6.617836 6.709024 8.286893 6.477279 7.798366 8.458091 5.177868 7.127725 8.899000 7.577210 5.528177 6.117042 4.694409 3.417227 6.607412 7.752764 3.870435 2.158692 7.629302 3.406526 1.082766 2.152718 9.101537 9.143314 4.381284 5.098087 6.594728 7.483175 8.059709 8.817928 9.131207 9.817974 7.006458 8.595926 7.253220 5.845842 6.492964 4.710929 5.435990 6.006787 8.237246 4.955383 2.473533 8.088384 4.298546 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956901 0.1144424 0.0919575 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= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.52D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77186686471 -1513.77186686 1 1.508083265039e+03 -8.316540397934e+03 2.908726006004e+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 5.0929 243.44 0.0080 0.000 93 98 -0.19761 94 97 0.12875 94 98 -0.25915 95 97 -0.31671 95 98 -0.11527 96 97 0.46731 96 98 0.17965 -1513.58470446 2 Singlet-A 5.3306 232.59 0.0217 0.000 91 99 -0.10848 95 98 0.13572 95 99 0.53451 95 101 0.13662 96 98 0.10521 96 99 0.36671 3 Singlet-A 5.5893 221.82 0.1678 0.000 93 97 0.12688 94 97 0.21254 95 98 -0.30584 96 97 -0.26820 96 98 0.50576 4 Singlet-A 5.6222 220.53 0.0051 0.000 95 97 0.59708 96 97 0.36088 5 Singlet-A 5.7065 217.27 0.0002 0.000 95 98 0.58259 95 99 -0.13113 96 98 0.35835 96 99 -0.10164 6 Singlet-A 5.7304 216.36 0.0081 0.000 95 99 -0.38223 96 99 0.57682 7 Singlet-A 5.8136 213.27 0.0018 0.000 95 100 -0.26935 95 102 -0.25654 96 100 0.40018 96 102 0.37706 8 Singlet-A 5.8906 210.48 0.0079 0.000 89 99 -0.22766 91 98 0.12967 91 99 0.57736 91 101 0.16137 93 99 0.11355 95 99 0.15528 9 Singlet-A 6.0591 204.62 0.0051 0.000 95 100 0.20432 95 102 -0.26994 95 103 -0.14385 96 100 -0.36394 96 102 0.42147 96 103 0.18237 10 Singlet-A 6.0890 203.62 0.0503 0.000 91 99 0.15386 92 99 -0.11099 93 98 -0.18868 93 99 -0.30472 94 98 0.20175 94 99 0.32824 95 100 -0.18934 95 101 0.19406 95 103 -0.11311 96 100 -0.16106 96 101 0.15968 PT77250.400S Fri Dec 3 00:22:27 2021 GINC-DEPAZ12 PAULAPLA 03-Dec-2021 0 Electronic spectrum oxpoconazole CONF315 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7718669 RMSD=1.577e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0298883963 0.3346840175 0.2854814228 0 2.9461356209 1.6112061309 0.1932930052 0 0.1949800257 -1.3863298417 1.1329235518 0 2.0929746666 -0.5192892194 0.2016294937 0 1.5466221829 -2.8089945458 -0.0515055665 0 2.0228872086 -4.9748135657 -0.0198998173 0 1.7886231285 0.8972674239 0.6384230932 0 3.4701884459 -0.5906626542 -0.409750525 0 4.0448501742 0.6990432923 0.1905765435 0 0.5791979861 1.4376977136 -0.1253949137 0 1.6800739147 1.0040448739 2.160003306 0 4.308305746 -1.7909483764 0.0281925988 0 3.4000827935 -0.4707535169 -1.9360834325 0 0.2462254872 2.9022218949 0.1722262441 0 1.2275976018 -1.5010564042 0.4751232373 0 -0.9003980299 3.4285856255 -0.7148649237 0 -2.1978072819 2.6857186034 -0.4959224288 0 1.4442063213 -3.2481564604 -1.3607594153 0 1.8839206158 -3.8905378791 0.712883896 0 -2.9625540156 2.9185679186 0.6538888108 0 -2.6412108679 1.7144280192 -1.3991982377 0 1.7429207142 -4.5810059513 -1.3182612567 0 -4.1348467215 2.2080274999 0.9023824573 0 -3.8115265033 0.9901759092 -1.1713965567 0 -4.5428822333 1.2478160185 -0.0183029258 0 4.414049519 0.5287269053 1.2077861083 0 4.8399674043 1.1212579843 -0.4217319224 0 -0.2804496556 0.8087635346 0.1090722969 0 0.7919457459 1.3176413924 -1.1919944149 0 0.7573156731 0.5561762957 2.5232529017 0 1.6941783645 2.0591766688 2.4357997628 0 2.5269237377 0.5081960336 2.637634651 0 4.06159689 -2.6943667572 -0.5285884119 0 4.1982812424 -1.9830832798 1.0969346765 0 5.3570784809 -1.5556681005 -0.1731578171 0 2.8516347675 0.4258577646 -2.2305962459 0 4.4160272588 -0.4056230474 -2.3339189249 0 2.9177156891 -1.3397770975 -2.3808066846 0 -0.0390281388 3.017833734 1.2220408028 0 1.1294005721 3.5261158872 0.0078781581 0 -0.6075407966 3.3509355609 -1.7661917078 0 -1.0490032984 4.4905468347 -0.496977906 0 1.1463643144 -2.5918013145 -2.1598878027 0 2.026552922 -3.8105990431 1.7789689214 0 -2.6386058989 3.6663960587 1.3701312488 0 -2.0642820504 1.5133502991 -2.295393797 0 1.76448454 -5.2779543012 -2.1409323336 0 -4.7191251517 2.3994907151 1.7937515325 0 -4.1434886116 0.2400859587 -1.8781840075 Gaussian 16 3-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/water/CONF315/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF315 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2386.0088844074 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 -0.0613346761 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.066808 0.000000 6.513757 4.175762 0.000000 8.168060 2.294987 2.285050 0.000000 8.209737 4.642923 2.292113 2.367558 0.000000 9.650452 6.653833 4.188969 4.461579 2.217792 0.000000 7.846667 1.430973 2.828258 1.513292 3.777690 5.913510 0.000000 9.570323 2.342332 3.706740 1.508508 2.957946 4.633297 2.477956 0.000000 10.081772 1.428013 4.478649 2.300929 4.313476 6.027046 2.308770 1.534265 0.000000 6.713083 2.394590 3.115465 2.495649 4.356118 6.573863 1.529115 3.543011 3.557554 0.000000 7.962750 2.416507 2.995712 2.515206 4.409972 6.373088 1.529180 3.514433 3.092545 2.573524 0.000000 10.557593 3.668436 4.278270 2.560252 2.944430 3.919496 3.734660 1.528045 2.509150 4.934976 4.389101 0.000000 9.721545 3.012452 4.530979 2.506133 3.529068 5.084780 3.331121 1.532640 2.511341 3.857223 4.680960 2.534988 0.000000 6.781938 2.992771 4.395138 3.888198 5.861662 8.077198 2.572192 4.788828 4.391342 1.531104 3.100041 6.208630 5.076293 0.000000 7.488458 3.566368 1.229700 1.336990 1.445620 3.597850 2.468476 2.577020 3.585850 3.068765 3.052718 3.126427 3.405163 4.521471 0.000000 6.073269 4.350108 5.272342 5.038448 6.733154 8.924443 3.933166 5.945543 5.720639 2.549571 4.560932 7.411226 5.932146 1.542315 5.499619 0.000000 4.563201 5.299976 4.996013 5.400876 6.664093 8.759259 4.514081 6.547387 6.587028 3.067019 4.991987 7.914844 6.585875 2.542950 5.495945 1.510979 0.000000 8.450381 5.318296 3.353419 3.210713 1.384737 2.261442 4.615181 3.474377 4.974975 4.922560 5.525633 3.500815 3.445347 6.450764 2.543569 7.105859 7.015916 0.000000 8.981289 5.627385 3.049592 3.416197 1.366674 1.316031 4.789332 3.829586 5.099674 5.549334 5.108096 3.279439 4.583743 7.008277 2.489360 7.959929 7.833828 2.214949 0.000000 4.027496 6.069098 5.360190 6.130397 7.323607 9.360240 5.163292 7.404472 7.365098 3.917176 5.242878 8.685415 7.660196 3.244770 6.092816 2.527072 1.400401 7.842629 8.357973 0.000000 4.028024 5.810777 4.906151 5.473998 6.309958 8.270564 4.943994 6.606183 6.947071 3.474218 5.643232 7.913336 6.446743 3.495357 5.368436 2.537140 1.398542 6.428013 7.506887 2.401745 0.000000 9.335554 6.486603 4.313975 4.350879 2.187059 1.385355 5.817403 4.442036 5.954359 6.245156 6.579899 4.022258 4.474602 7.775625 3.601094 8.456050 8.307278 1.366574 2.149925 9.070528 7.672004 0.000000 2.735172 7.141380 5.632047 6.834842 7.639339 9.505866 6.072500 8.209197 8.348122 4.885893 6.069966 9.383115 8.485748 4.495423 6.534192 3.816662 2.436302 8.125121 8.570529 1.393157 2.787806 9.250426 0.000000 2.733732 6.921998 5.197092 6.247145 6.663153 8.423030 5.886064 7.490162 7.978871 4.535731 6.423091 8.666334 7.397727 4.682584 5.857477 3.824779 2.436231 6.754409 7.733692 2.787672 1.395017 7.868387 2.426573 0.000000 1.771238 7.500814 5.541785 6.870635 7.317163 9.046018 6.375118 8.230585 8.607783 5.126717 6.597699 9.358407 8.349973 5.070396 6.410788 4.302168 2.791964 7.606654 8.260818 2.395974 2.396029 8.670431 1.391460 1.389563 0.000000 10.486379 2.087038 4.633961 2.738262 4.576936 6.124853 2.711616 2.181818 1.095459 4.160491 2.933814 2.604518 3.451232 4.906793 3.848414 6.352096 7.160439 5.448141 5.116286 7.773829 7.614391 6.294856 8.717623 8.575170 9.069014 0.000000 10.921200 2.050586 5.502805 3.259746 5.141019 6.727518 3.238024 2.192512 1.088760 4.282768 4.082159 2.994335 2.626981 4.962568 4.553032 6.193665 7.209945 5.612909 5.928209 8.078776 7.568046 6.550670 9.136829 8.684902 9.392371 1.785449 0.000000 5.771648 3.325937 2.468348 2.721293 4.056125 6.226697 2.137547 4.036689 4.327459 1.090654 2.843959 5.274630 4.400698 2.159616 2.782709 2.815435 2.750498 4.646875 5.208889 3.455689 2.944198 5.931351 4.176560 3.760454 4.286878 4.829484 5.157332 0.000000 7.048869 2.577932 3.615670 2.647485 4.347341 6.517976 2.126149 3.380313 3.588252 1.094216 3.481810 4.849430 3.248754 2.160973 3.303654 2.747320 3.360770 4.615239 5.652088 4.479567 3.462216 5.976147 5.427014 4.615151 5.462858 4.415990 4.125330 1.761182 0.000000 7.150022 3.366413 2.454092 2.886269 4.310077 6.217809 2.175436 4.156612 4.033568 2.797167 1.088127 4.933949 5.284362 3.360427 2.940783 4.635101 4.731080 5.479993 4.931525 4.786737 5.317627 6.489938 5.411939 5.891783 5.918612 3.886246 5.065599 2.639891 3.792636 0.000000 8.201155 2.607089 3.977009 3.434973 5.468780 7.457582 2.142316 4.274695 3.523726 2.861667 1.090672 5.239628 5.331418 2.816213 4.091113 4.305089 4.912749 6.530248 6.197059 5.059537 5.798419 7.628065 6.029184 6.668389 6.751433 3.353803 4.352145 3.297931 3.811140 1.773237 0.000000 8.875909 2.714254 3.360260 2.679209 4.381349 6.113913 2.166405 3.373988 2.885934 3.505987 1.091399 3.907502 4.758114 4.124462 3.225182 5.613774 6.073209 5.591924 4.844273 6.315022 6.667881 6.493362 7.090819 7.410599 7.588359 2.367727 3.884037 3.790160 4.281519 1.773950 1.771932 0.000000 10.567683 4.505921 4.407075 3.023186 2.562391 3.100893 4.407739 2.188483 3.468820 5.418821 5.155427 1.089511 2.713503 6.809552 3.234653 7.883314 8.253879 2.801772 2.777472 9.068737 8.069886 3.091804 9.657269 8.716371 9.478305 3.677982 3.895673 5.615327 5.217944 5.549598 6.081812 4.757793 0.000000 10.518838 3.911950 4.047694 2.715986 3.005385 3.863950 3.783266 2.176937 2.835283 5.127728 4.049002 1.091435 3.481876 6.351381 3.073103 7.652797 8.077429 3.901999 3.023598 8.689076 8.165839 4.314066 9.329753 8.839831 9.385649 2.523496 3.514974 5.369293 5.266602 4.508045 4.939935 3.372486 1.779588 0.000000 11.551917 3.997002 5.327456 3.445130 4.013129 4.778167 4.405613 2.132502 2.634003 5.638321 5.051350 1.093537 2.848645 6.790647 4.180414 8.018244 8.670054 4.425549 4.277793 9.482567 8.727505 4.850368 10.267368 9.567712 10.290419 2.672267 2.737723 6.119797 5.489478 5.734835 5.769801 4.491087 1.761033 1.771618 0.000000 9.231490 2.699856 4.653504 2.717460 4.112878 5.894171 3.095722 2.175179 2.713019 3.258782 4.580854 3.483999 1.091533 4.323667 3.697487 5.039004 5.797666 4.029374 5.313362 6.952600 5.702893 5.208674 7.861463 6.770382 7.762006 3.778121 2.776515 3.928183 2.473114 5.196368 5.077666 4.879743 3.754549 4.323068 3.799572 0.000000 10.794743 3.551758 5.549597 3.440712 4.383958 5.653256 4.175595 2.152040 2.780492 4.795484 5.446829 2.740493 1.093004 5.883014 4.388254 6.751805 7.528442 4.225962 5.276287 8.626743 7.427848 5.060719 9.509062 8.425696 9.399893 3.662880 2.483455 5.431375 4.172241 6.156569 6.019461 5.396306 2.936526 3.782400 2.622417 1.774644 0.000000 9.485385 3.916005 4.445420 2.832380 3.076384 4.425843 3.923642 2.179785 3.469760 4.274332 5.257777 2.817902 1.088880 5.625779 3.322476 6.331717 6.776871 2.617945 4.140777 7.868955 6.418208 3.607591 8.550139 7.223161 8.242426 4.313736 3.686424 4.587372 3.604725 5.684344 6.020766 5.362134 2.563999 3.761433 3.297092 1.773245 1.766290 0.000000 6.630750 3.456606 4.411276 4.254164 6.171559 8.347234 2.859671 5.291369 4.808198 2.166706 2.808991 6.591583 5.828505 1.094005 4.752115 2.159231 2.778853 6.937829 7.189059 2.979875 3.916774 8.207974 4.187326 4.906290 4.995610 5.101545 5.486673 2.485352 3.067367 2.896044 2.322981 3.858276 7.246314 6.555884 7.209817 5.195669 6.649242 6.380566 0.000000 7.843323 2.646088 5.125524 4.163090 6.349112 8.547800 2.782626 4.754111 4.065165 2.163787 3.360911 6.194919 4.990987 1.093733 5.049794 2.156838 3.468486 6.918312 7.488196 4.186948 4.413569 8.237747 5.499981 5.677538 6.112784 4.605761 4.442546 3.062992 2.535928 3.909744 2.892350 4.239874 6.897824 6.399637 6.612909 4.193860 5.634226 5.707959 1.760048 0.000000 6.535212 4.415298 5.611648 5.113095 6.747244 8.904313 4.188587 5.831295 5.701422 2.785865 5.114302 7.336507 5.540326 2.165115 5.650934 1.094113 2.141272 6.922576 8.049356 3.404382 2.636030 8.284987 4.568305 4.023990 4.792196 6.482729 6.037746 3.175884 2.534275 5.298382 4.962185 6.107350 7.738100 7.729500 7.886013 4.553861 6.298435 5.899828 3.060016 2.488971 0.000000 6.533962 4.972747 6.224287 5.954707 7.760092 9.962789 4.717300 6.800691 6.387141 3.479799 5.163633 8.272469 6.817616 2.155975 6.482839 1.094221 2.139429 8.176169 8.961495 2.730804 3.325051 9.526931 4.085405 4.509875 4.790785 6.960401 6.785112 3.809659 3.733560 5.278622 4.694443 6.202594 8.817155 8.484247 8.814730 5.894244 7.563953 7.299065 2.478701 2.435252 1.761961 0.000000 8.126669 5.142170 3.633304 3.281485 2.157001 3.320631 4.518478 3.530962 4.975496 4.549473 5.645920 3.927714 3.102931 6.036000 2.853000 6.520919 6.465638 1.076159 3.237827 7.427295 5.785152 2.240792 7.765761 6.195834 7.190033 5.635307 5.518215 4.329875 4.043040 5.656229 6.561405 5.876406 3.342191 4.504623 4.769778 3.466874 3.937049 2.180380 6.656621 6.490640 6.208647 7.598984 0.000000 9.182599 5.723283 3.106302 3.650361 2.141070 2.142741 4.849893 4.152417 5.189739 5.767673 4.842110 3.514342 5.181001 7.128335 2.769897 8.197075 8.076044 3.242432 1.078551 8.452141 7.900297 3.204186 8.657662 8.113894 8.483822 4.985593 6.089466 5.426723 6.053902 4.607998 5.915756 4.431667 3.272950 2.919142 4.470784 5.891090 5.849726 4.919641 7.155717 7.600594 8.413928 9.140460 4.216016 0.000000 4.876225 6.066143 5.797889 6.424423 7.840145 9.916260 5.272933 7.655579 7.407099 4.190222 5.134492 8.935490 8.031988 3.215772 6.515453 2.724909 2.153645 8.481636 8.831335 1.084985 3.388122 9.718275 2.141113 3.872630 3.376914 7.720834 8.100467 3.913724 4.883628 4.747151 4.742554 6.185749 9.431710 8.873234 9.673813 7.321821 8.948138 8.366840 2.683350 4.009150 3.749835 2.586920 8.121088 8.822489 0.000000 4.876085 5.595304 5.026507 5.258282 6.062700 7.998693 4.881774 6.213927 6.645648 3.420907 5.842102 7.545019 5.824522 3.654663 5.253464 2.742412 2.151830 5.987903 7.337578 3.388185 1.084641 7.251949 3.872414 2.142416 3.376257 7.430379 7.164706 3.075704 3.068196 5.665417 6.066972 6.813536 7.638905 7.934270 8.306585 5.035184 6.758576 5.741771 4.328680 4.422205 2.403928 3.623367 5.213337 7.853649 4.289700 0.000000 9.906636 7.369222 5.322238 5.314169 3.241748 2.158111 6.771910 5.279879 6.808855 7.111067 7.613717 4.830667 5.081961 8.635456 4.625684 9.216241 9.045767 2.198028 3.175446 9.866048 8.297815 1.078420 10.005189 8.445197 9.320628 7.207750 7.305078 6.803853 6.734107 7.536982 8.647827 7.542914 3.814617 5.221429 5.534825 5.807186 5.550454 4.110562 9.131393 9.084733 8.956823 10.297665 2.756420 4.193738 10.569587 7.797764 0.000000 2.873396 7.870139 6.238394 7.580160 8.354213 10.155020 6.778071 8.992291 9.070224 5.716677 6.559814 10.107991 9.384642 5.247551 7.233019 4.683468 3.417832 8.934960 9.183297 2.157376 3.870655 10.008496 1.082857 3.406172 2.154288 9.341199 9.895378 5.007035 6.360580 5.824207 6.454340 7.536203 10.413536 9.960554 11.001904 8.798125 10.409483 9.472613 4.755261 6.218029 5.521193 4.805180 8.657264 9.168948 2.472461 4.955254 10.791760 0.000000 2.872090 7.512241 5.525786 6.617836 6.709024 8.286893 6.477279 7.798366 8.458091 5.177868 7.127725 8.899000 7.577210 5.528177 6.117042 4.694409 3.417227 6.607412 7.752764 3.870435 2.158692 7.629302 3.406526 1.082766 2.152718 9.101537 9.143314 4.381284 5.098087 6.594728 7.483175 8.059709 8.817928 9.131207 9.817974 7.006458 8.595926 7.253220 5.845842 6.492964 4.710929 5.435990 6.006787 8.237246 4.955383 2.473533 8.088384 4.298546 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956901 0.1144424 0.0919575 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= 1.01D-06 NBF= 1199 NBsUse= 1198 1.00D-06 EigRej= 3.48D-07 NBFU= 1198 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= 1325 1325 1325 1325 1325 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77824227459 -1513.84612913095 -0.067886856355 -1513.84608454081 0.000044590141 -1513.84644882840 -0.000364287589 -1513.84649295060 -0.000044122201 -1513.84649748799 -0.000004537394 -1513.84649805108 -0.000000563090 -1513.84649808820 -0.000000037125 -1513.84649809419 -0.000000005982 -1513.84649809469 -0.000000000505 -1513.84649809455 0.000000000141 -1513.84649809482 -0.000000000269 -1513.84649809 12 1.507767451398e+03 -8.316638481216e+03 2.909065271696e+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. PT60477.400S Fri Dec 3 01:04:32 2021 GINC-DEPAZ12 PAULAPLA 03-Dec-2021 0 Single Point oxpoconazole CONF315 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8464981 RMSD=2.506e-09 Dipole=2.8524826,2.477728,-1.0341431 Quadrupole=1.9219775,-16.20052,14.2785425,1.5864318,0.5003135,7.2974713 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0298883963 0.3346840175 0.2854814228 0 2.9461356209 1.6112061309 0.1932930052 0 0.1949800257 -1.3863298417 1.1329235518 0 2.0929746666 -0.5192892194 0.2016294937 0 1.5466221829 -2.8089945458 -0.0515055665 0 2.0228872086 -4.9748135657 -0.0198998173 0 1.7886231285 0.8972674239 0.6384230932 0 3.4701884459 -0.5906626542 -0.409750525 0 4.0448501742 0.6990432923 0.1905765435 0 0.5791979861 1.4376977136 -0.1253949137 0 1.6800739147 1.0040448739 2.160003306 0 4.308305746 -1.7909483764 0.0281925988 0 3.4000827935 -0.4707535169 -1.9360834325 0 0.2462254872 2.9022218949 0.1722262441 0 1.2275976018 -1.5010564042 0.4751232373 0 -0.9003980299 3.4285856255 -0.7148649237 0 -2.1978072819 2.6857186034 -0.4959224288 0 1.4442063213 -3.2481564604 -1.3607594153 0 1.8839206158 -3.8905378791 0.712883896 0 -2.9625540156 2.9185679186 0.6538888108 0 -2.6412108679 1.7144280192 -1.3991982377 0 1.7429207142 -4.5810059513 -1.3182612567 0 -4.1348467215 2.2080274999 0.9023824573 0 -3.8115265033 0.9901759092 -1.1713965567 0 -4.5428822333 1.2478160185 -0.0183029258 0 4.414049519 0.5287269053 1.2077861083 0 4.8399674043 1.1212579843 -0.4217319224 0 -0.2804496556 0.8087635346 0.1090722969 0 0.7919457459 1.3176413924 -1.1919944149 0 0.7573156731 0.5561762957 2.5232529017 0 1.6941783645 2.0591766688 2.4357997628 0 2.5269237377 0.5081960336 2.637634651 0 4.06159689 -2.6943667572 -0.5285884119 0 4.1982812424 -1.9830832798 1.0969346765 0 5.3570784809 -1.5556681005 -0.1731578171 0 2.8516347675 0.4258577646 -2.2305962459 0 4.4160272588 -0.4056230474 -2.3339189249 0 2.9177156891 -1.3397770975 -2.3808066846 0 -0.0390281388 3.017833734 1.2220408028 0 1.1294005721 3.5261158872 0.0078781581 0 -0.6075407966 3.3509355609 -1.7661917078 0 -1.0490032984 4.4905468347 -0.496977906 0 1.1463643144 -2.5918013145 -2.1598878027 0 2.026552922 -3.8105990431 1.7789689214 0 -2.6386058989 3.6663960587 1.3701312488 0 -2.0642820504 1.5133502991 -2.295393797 0 1.76448454 -5.2779543012 -2.1409323336 0 -4.7191251517 2.3994907151 1.7937515325 0 -4.1434886116 0.2400859587 -1.8781840075