Gaussian 16 GINC-DEPAZ17 PAULAPLA Optimization metconazole_trans CONF29 water EM64L-G16RevC.01 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 85 85 624 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C17H22ClN3O)] C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587753/Gau-19923.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587753/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF29/o #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 metconazole_trans CONF29 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7343 1.419 0.9632 1.3365 1.4465 1.3332 1.3086 1.3128 1.3456 1.5656 1.5437 1.5342 1.5542 1.5299 1.5329 1.5304 1.537 1.0965 1.5297 1.0913 1.0932 1.0911 1.0907 1.0869 1.091 1.5026 1.0909 1.0903 1.0917 1.0928 1.0888 1.0901 1.0918 1.0914 1.3912 1.3942 1.0781 1.3885 1.0833 1.3855 1.084 1.3844 1.0815 1.387 1.0815 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.1232 122.2779 109.5053 128.0147 102.5762 102.0409 107.2865 107.7238 107.5575 105.1258 112.509 116.235 103.7158 112.0653 112.7252 111.2408 110.1024 107.0492 101.2076 116.1412 109.3599 111.6336 111.6412 106.8899 106.9677 111.7795 109.9104 112.0619 110.0367 106.1096 103.7267 112.8732 110.2518 112.6654 110.8234 106.5743 112.2922 107.5502 107.277 112.9285 109.3822 107.1305 111.0587 111.0307 110.1247 109.0452 108.5704 106.8883 109.3586 112.1165 112.7756 107.0181 107.2277 108.0711 113.5168 112.3773 109.2158 107.7092 106.8322 106.8368 121.5738 120.2566 118.1527 110.6133 123.1332 126.2373 121.391 119.7879 118.8209 121.3763 119.6332 118.99 119.0441 120.2397 120.7162 119.0643 120.2936 120.642 115.2604 121.5233 123.213 119.5611 119.4681 120.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -152.3977 -39.6694 86.3374 175.7194 0.5027 -89.9752 34.8633 149.8173 84.2991 -150.8625 -35.9084 -0.6832 -179.2998 -175.5492 5.8342 -0.1788 179.1776 0.527 179.0907 -0.2118 -179.5561 92.3529 -27.7351 -148.5832 -22.1283 -142.2163 96.9357 -149.5512 90.3608 -30.4872 -73.7838 165.158 44.1283 40.3922 -80.6659 158.3043 165.5144 44.4562 -76.5735 -55.772 -177.5935 63.2074 -173.7081 64.4704 -54.7287 65.0187 -56.8028 -176.0019 -4.6764 -127.6873 114.7628 115.9702 -7.0407 -124.5905 -125.5253 111.4638 -6.086 -175.2042 -56.6732 65.5879 69.1979 -172.271 -50.01 -51.1268 67.4043 -170.3347 -53.3977 69.144 -172.4826 61.8814 -175.5769 -57.2036 -177.0701 -54.5284 63.845 -42.9906 -165.2383 75.7064 81.1877 -41.06 -160.1153 -159.2343 78.5181 -40.5372 -171.3877 67.1013 -51.0865 73.299 -48.2119 -166.3998 -49.048 -170.5589 71.2532 29.9424 152.328 -88.3602 152.7778 -84.8366 34.4752 -89.4154 32.9702 152.282 -104.5615 73.9119 18.1044 -163.4222 134.2202 -47.3064 178.2728 -1.8828 -0.2316 179.6128 -178.2656 1.9956 0.2593 -179.4796 -0.0194 -179.9559 -179.8652 0.1983 -0.0353 -179.9432 179.7052 -0.2027 -179.8772 0.2533 0.059 -179.8105 179.9039 -0.2265 -0.1885 179.6811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 646 A 624 A 985 646 1986.9835142762 44 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= 624 RedAO= T EigKep= 1.34D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.01D-07 NBFU= 621 Berny optimization. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00219 0.00335 0.00373 0.00522 0.00634 0.00723 0.01075 0.01174 0.01621 0.01776 0.02179 0.02221 0.02235 0.02249 0.02259 0.02267 0.02271 0.02275 0.02288 0.02535 0.02643 0.02655 0.02861 0.03981 0.04015 0.04210 0.04507 0.04754 0.04840 0.04918 0.05183 0.05240 0.05326 0.05418 0.05437 0.05610 0.05708 0.05760 0.05849 0.06018 0.06333 0.07045 0.07363 0.07468 0.07707 0.09310 0.09565 0.09756 0.09978 0.10659 0.12624 0.12871 0.13404 0.15434 0.15528 0.15986 0.15997 0.16000 0.16000 0.16002 0.16004 0.16010 0.16028 0.16047 0.16090 0.16240 0.17270 0.17767 0.19416 0.20534 0.22006 0.22238 0.23207 0.23331 0.24171 0.24995 0.25097 0.25111 0.25824 0.26720 0.27506 0.28474 0.28845 0.29080 0.29425 0.29808 0.30431 0.31056 0.33337 0.33725 0.34113 0.34459 0.34508 0.34634 0.34640 0.34661 0.34671 0.34704 0.34733 0.34770 0.34882 0.34978 0.35028 0.35523 0.35640 0.35692 0.35809 0.35839 0.36157 0.36201 0.36677 0.39216 0.39695 0.43099 0.43340 0.47024 0.47703 0.47999 0.49248 0.50536 0.53282 0.54811 0.55324 0.60185 0.63237 -4.43084411e-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 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 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 3.34760 2.73954 1.82460 2.57387 2.76272 2.53869 2.49728 2.51151 2.57374 2.97764 2.93046 2.90880 2.95952 2.90531 2.91451 2.91102 2.92503 2.06852 2.91397 2.06414 2.06566 2.06379 2.06303 2.05218 2.06005 2.85522 2.06157 2.06012 2.06743 2.06814 2.06049 2.06177 2.06653 2.06662 2.64182 2.64840 2.03693 2.63758 2.04948 2.63154 2.05016 2.62533 2.04627 2.63029 2.04632 2.03916 1.88987 2.13290 1.90814 2.23691 1.79429 1.79007 1.86498 1.86540 1.87043 1.84233 1.97212 2.03919 1.80435 1.95427 1.96075 1.94739 1.92436 1.87377 1.76938 2.03225 1.88981 1.95186 1.95056 1.87001 1.87334 1.94270 1.91123 1.95113 1.92018 1.86554 1.81980 1.95888 1.91518 1.96467 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-0.00006 -0.00003 -0.00007 -0.00005 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00007 0.00011 0.00009 0.00012 0.00016 0.00013 0.00010 0.00014 0.00012 0.00011 0.00008 0.00014 0.00010 0.00011 0.00007 -0.00004 -0.00006 0.00000 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 3.34762 2.73957 1.82460 2.57388 2.76270 2.53869 2.49727 2.51152 2.57373 2.97763 2.93043 2.90878 2.95952 2.90530 2.91450 2.91103 2.92505 2.06852 2.91396 2.06414 2.06567 2.06379 2.06304 2.05218 2.06005 2.85523 2.06158 2.06013 2.06744 2.06814 2.06050 2.06178 2.06654 2.06662 2.64183 2.64840 2.03693 2.63758 2.04948 2.63155 2.05016 2.62534 2.04627 2.63029 2.04633 2.03916 1.88984 2.13286 1.90814 2.23696 1.79429 1.79007 1.86496 1.86539 1.87045 1.84234 1.97213 2.03918 1.80436 1.95424 1.96076 1.94740 1.92434 1.87380 1.76938 2.03223 1.88980 1.95188 1.95058 1.87000 1.87333 1.94272 1.91121 1.95117 1.92016 1.86551 1.81979 1.95890 1.91517 1.96470 1.92974 1.87588 1.96565 1.87135 1.87065 1.96251 1.89688 1.89348 1.94260 1.92522 1.91600 1.90583 1.89574 1.87701 1.90581 1.94256 1.95566 1.88241 1.88493 1.89020 1.96962 1.95012 1.89916 1.88874 1.87744 1.87511 2.12027 2.09853 2.06415 1.92897 2.14323 2.21089 2.11826 2.08756 2.07737 2.11787 2.08558 2.07974 2.07234 2.10565 2.10519 2.07283 2.10657 2.10379 2.00327 2.12510 2.15478 2.08225 2.08001 2.12093 -2.73822 -0.77243 1.42635 3.04620 0.00596 -1.58119 0.58662 2.61671 1.43866 -2.67672 -0.64663 -0.00822 -3.13559 -3.04069 0.11511 -0.00194 3.13057 0.00651 3.13321 -0.00276 -3.13510 1.57067 -0.52790 -2.63815 -0.41086 -2.50942 1.66351 -2.65963 1.52499 -0.58527 -1.27939 2.88175 0.77471 0.70183 -1.42021 2.75594 2.91029 0.78825 -1.31879 -1.01130 -3.12795 1.05869 -3.06097 1.10557 -0.99097 1.07950 -1.03714 -3.13369 -0.03855 -2.17886 2.04545 2.06467 -0.07564 -2.13452 -2.13794 2.00493 -0.05395 -3.08566 -1.00944 1.11002 1.18454 -3.02242 -0.90296 -0.92578 1.15044 -3.01328 -0.91889 1.21427 -3.00135 1.08360 -3.06643 -0.99886 -3.07478 -0.94162 1.12594 -0.71754 -2.84904 1.34967 1.45963 -0.67187 -2.75636 -2.72705 1.42463 -0.65985 -2.93657 1.22826 -0.83711 1.32403 -0.79432 -2.85969 -0.81902 -2.93737 1.28044 0.47524 2.60292 -1.58198 2.61031 -1.54520 0.55309 -1.60302 0.52466 2.62295 -1.82722 1.29020 0.30241 -2.86335 2.34459 -0.82118 3.11822 -0.02415 0.00034 3.14116 -3.11942 0.02242 -0.00123 3.14060 -0.00063 -3.14148 -3.14146 0.00088 0.00238 -3.13777 -3.13945 0.00358 -3.14098 0.00182 -0.00013 -3.14051 3.14011 -0.00269 -0.00292 3.13747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001308 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.985706e-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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7715 1.4497 0.9655 1.362 1.462 1.3434 1.3215 1.329 1.362 1.5757 1.5507 1.5393 1.5661 1.5374 1.5423 1.5404 1.5479 1.0946 1.542 1.0923 1.0931 1.0921 1.0917 1.086 1.0901 1.5109 1.0909 1.0902 1.094 1.0944 1.0904 1.091 1.0936 1.0936 1.398 1.4015 1.0779 1.3957 1.0845 1.3926 1.0849 1.3893 1.0828 1.3919 1.0829 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.2814 122.2063 109.3285 128.1656 102.8055 102.5634 106.8554 106.8796 107.168 105.5578 112.9944 116.8372 103.3818 111.9714 112.3428 111.5773 110.2575 107.3592 101.378 116.4392 108.2782 111.8335 111.7588 107.1435 107.3346 111.3083 109.5052 111.7913 110.0179 106.8875 104.267 112.2354 109.7314 112.5675 110.5663 107.4816 112.6212 107.2222 107.1787 112.444 108.6822 108.4904 111.3045 110.306 109.7779 109.1949 108.6181 107.5467 109.1936 111.3006 112.0508 107.8541 107.9989 108.3011 112.8516 111.7324 108.8134 108.2172 107.5701 107.436 121.4819 120.2373 118.2668 110.5219 122.7976 126.6749 121.3673 119.6082 119.0245 121.3451 119.4952 119.1597 118.7361 120.6455 120.6183 118.7641 120.698 120.5378 114.7788 121.7591 123.46 119.3041 119.1755 121.5204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -156.8974 -44.266 81.7158 174.5369 0.3475 -90.5717 33.635 149.9537 82.449 -153.3443 -37.0256 -0.4716 -179.6593 -174.2165 6.5958 -0.121 179.369 0.3684 179.5171 -0.1491 -179.6293 89.9892 -30.2495 -151.1575 -23.5444 -143.7832 95.3089 -152.3901 87.3712 -33.5368 -73.3031 165.1131 44.3871 40.2137 -81.3702 157.9039 166.7483 45.1645 -75.5615 -57.9411 -179.2174 60.6571 -175.3783 63.3454 -56.7801 61.8538 -59.4226 -179.548 -2.2034 -124.8307 117.2027 118.304 -4.3233 -122.2899 -122.4898 114.883 -3.0836 -176.7961 -57.838 63.5992 67.8681 -173.1738 -51.7366 -53.0442 65.914 -172.6488 -52.6505 69.5704 -171.9678 62.0838 -175.6953 -57.2335 -176.1752 -53.9543 64.5075 -41.1101 -163.234 77.333 83.6328 -38.4911 -157.9241 -156.2469 81.6292 -37.8038 -168.2539 70.3746 -47.9632 75.8604 -45.5111 -163.8489 -46.9255 -168.297 73.3652 27.2251 149.13 -90.6457 149.5527 -88.5424 31.682 -91.852 30.0529 150.2773 -104.6983 73.9185 17.3193 -164.0639 134.329 -47.0542 178.6627 -1.3801 0.0195 179.9767 -178.7319 1.2831 -0.0712 179.9439 -0.0354 -179.9929 -179.9928 0.0497 0.1369 -179.7802 -179.8781 0.2048 -179.965 0.1038 -0.0075 -179.9387 179.915 -0.1537 -0.1678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0560102813 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.835758 0.000000 8.687438 2.808829 0.000000 7.820662 3.784649 1.336450 0.000000 9.335902 4.081249 2.175563 2.241859 0.000000 8.226092 1.419034 2.475812 3.287820 4.336859 0.000000 8.888093 2.405225 3.863384 4.710337 5.817821 1.565607 0.000000 6.700870 2.393822 3.128901 3.351127 4.759305 1.543693 2.468886 0.000000 8.012182 3.135783 4.888381 5.479940 6.726630 2.453653 1.554164 2.406873 0.000000 6.834108 2.848609 4.512804 4.863311 6.065698 2.375610 2.478479 1.530415 1.529661 0.000000 8.827879 2.383455 1.446487 2.437855 3.579979 1.534184 2.577576 2.613532 3.786241 3.807233 0.000000 6.021751 3.791325 3.602206 3.408409 5.344793 2.614588 3.228827 1.537001 3.106554 2.537509 3.080828 0.000000 10.252610 2.647493 4.583060 5.673816 6.306830 2.567350 1.529893 3.746773 2.545354 3.539534 3.388875 4.720636 0.000000 9.312170 3.709206 4.276930 5.014200 6.414148 2.579743 1.532884 3.359356 2.530372 3.612220 2.844247 3.462644 2.462817 0.000000 4.519633 4.865643 4.677346 4.154038 6.048288 3.915431 4.562817 2.505968 4.068389 3.133556 4.454202 1.502594 6.024347 4.881038 0.000000 9.523320 3.054653 1.333192 2.180213 1.312763 3.307840 4.686396 4.072386 5.746257 5.309802 2.499009 4.800451 5.065792 5.285510 5.770860 0.000000 3.987951 5.844545 5.991798 5.533098 7.423617 4.888170 5.187783 3.473284 4.341020 3.552132 5.597549 2.526299 6.635200 5.423203 1.391177 7.098815 0.000000 3.986336 5.277902 4.714881 3.898105 5.610004 4.557293 5.530348 3.186465 5.176070 4.018162 4.914691 2.512544 6.913904 5.964532 1.394235 5.638805 2.389473 0.000000 2.700637 6.969359 7.078099 6.468695 8.272337 6.136504 6.514342 4.648247 5.577764 4.647829 6.846899 3.807059 7.925980 6.809346 2.423962 8.110696 1.388497 2.772596 0.000000 2.701551 6.494301 6.022365 5.124054 6.674055 5.871136 6.790179 4.433447 6.253255 5.014020 6.292866 3.795472 8.160170 7.249249 2.423858 6.854049 2.772351 1.385517 2.411756 0.000000 8.278955 4.366757 2.063996 1.308586 1.345623 4.242575 5.750153 4.320468 6.514202 5.760625 3.460129 4.563214 6.543592 6.198099 5.104896 2.066654 6.495051 4.558500 7.280585 5.601584 0.000000 1.734316 7.237356 7.076881 6.284009 7.933037 6.539212 7.200514 5.025611 6.409939 5.265728 7.128382 4.287522 8.595593 7.599426 2.785318 7.990740 2.389744 2.389678 1.384392 1.387008 6.886051 0.000000 6.368811 2.522234 2.992711 2.999255 4.168509 2.169705 3.409193 1.096527 3.370323 2.186849 2.997848 2.131679 4.505664 4.373959 2.622394 3.729330 3.746355 2.795080 4.699253 3.972703 3.713872 4.776408 0.000000 8.682508 3.593374 5.739704 6.431014 7.478952 3.264197 2.205638 3.348087 1.091265 2.187396 4.641572 4.170509 2.551241 3.216580 5.019182 6.458045 5.150899 6.099692 6.290537 7.093134 7.393845 7.162522 4.192709 0.000000 7.783039 4.093250 5.427421 5.872195 7.382838 3.155754 2.183516 2.893947 1.093211 2.163531 4.261760 3.043260 3.302728 2.490950 3.910435 6.437367 3.930363 5.187919 5.193352 6.206240 7.012719 6.194275 3.930029 1.745856 0.000000 5.993958 3.897502 5.320671 5.454402 6.806648 3.366132 3.413526 2.197919 2.194707 1.091122 4.692159 2.691134 4.527162 4.327496 2.777336 6.176996 2.815814 3.725272 3.773223 4.497176 6.350557 4.502967 2.684412 2.724514 2.395334 0.000000 7.258187 2.622951 4.766979 5.219157 6.040654 2.729513 2.963738 2.165053 2.171579 1.090721 4.226768 3.458585 3.622798 4.336042 3.940355 5.313581 4.392968 4.579907 5.327003 5.481408 5.925251 5.797012 2.418194 2.403852 3.033317 1.749056 0.000000 8.613619 3.351108 2.054674 2.572705 4.194522 2.198674 2.895514 2.893286 3.995929 4.127199 1.086851 2.788472 3.940051 2.626468 4.189214 3.288464 5.274956 4.755232 6.551049 6.133698 3.783334 6.901269 3.419526 4.955587 4.193617 4.858754 4.770430 0.000000 9.907160 2.652691 2.054250 3.250894 3.910048 2.157526 2.767677 3.531154 4.218775 4.510820 1.090988 4.087730 3.107463 2.907885 5.505620 2.670616 6.592980 6.004360 7.874716 7.381448 4.086908 8.203299 3.951943 4.917065 4.743668 5.479477 4.826467 1.752146 0.000000 6.474280 4.250608 4.285179 4.254608 6.213101 2.943447 3.007982 2.180763 2.773632 2.709902 3.441734 1.090855 4.534610 2.898279 2.125438 5.529274 2.614799 3.384244 3.995984 4.539474 5.485052 4.767806 3.048692 3.825292 2.366682 2.793918 3.769534 2.975342 4.294874 0.000000 6.460278 4.019577 3.023327 2.641235 4.771272 2.811776 3.637402 2.168971 3.914128 3.469227 2.692381 1.090345 5.071699 3.629662 2.119002 4.303538 3.290768 2.710180 4.466719 4.051615 3.875006 4.755137 2.536670 4.999000 3.877988 3.753147 4.300462 2.182664 3.722064 1.752107 0.000000 10.817195 3.722666 5.557296 6.615734 7.355206 3.506349 2.153990 4.544923 2.850560 4.137965 4.268456 5.344761 1.091709 2.606754 6.629295 6.099878 7.070938 7.647646 8.370960 8.865297 7.551458 9.173368 5.405652 2.607979 3.364146 4.998504 4.300549 4.643198 3.935166 4.954682 5.748710 0.000000 10.907015 2.771067 4.278647 5.498513 5.902967 2.813212 2.189415 4.243268 3.507336 4.357320 3.161686 5.181370 1.092760 2.783548 6.570701 4.605881 7.330836 7.351813 8.642501 8.657667 6.282458 9.222723 4.895058 3.633566 4.218004 5.395244 4.418485 3.787520 2.552845 5.080331 5.319191 1.756206 0.000000 10.270802 2.474223 4.928749 6.012788 6.401697 2.891045 2.194452 3.903967 2.749443 3.462364 3.947979 5.118718 1.088759 3.438019 6.276337 5.224705 6.867438 7.072048 8.070091 8.243881 6.744759 8.678011 4.495183 2.481309 3.699656 4.450047 3.218209 4.661617 3.750559 5.069132 5.577023 1.755359 1.765683 0.000000 8.576443 4.166167 4.240403 4.699862 6.409852 2.825218 2.207199 3.187098 2.830959 3.642590 2.929114 2.809897 3.449352 1.090147 4.173929 5.420317 4.688066 5.296501 6.070952 6.554073 5.969035 6.868813 4.199097 3.715732 2.498026 4.165720 4.546311 2.363970 3.287175 2.104938 2.900852 3.651506 3.778839 4.338849 0.000000 10.114634 3.926850 4.091638 4.955052 6.182227 2.930208 2.194558 4.007221 3.500197 4.486545 2.680948 4.134986 2.681578 1.091809 5.616122 5.002307 6.300656 6.573268 7.686694 7.911079 6.078706 8.385654 4.905489 4.118518 3.576297 5.288206 5.110457 2.456355 2.393546 3.706105 4.042383 2.861149 2.556010 3.738929 1.761979 0.000000 9.820196 4.515700 5.359502 6.096584 7.483003 3.511805 2.154548 4.172801 2.729369 4.086543 3.922520 4.237609 2.711300 1.091380 5.541393 6.330796 5.853427 6.737479 7.215679 7.953694 7.284541 8.147442 5.235085 3.134801 2.461749 4.685339 4.796324 3.697104 3.891564 3.487644 4.535698 2.396454 3.181433 3.668762 1.751733 1.753120 0.000000 8.360877 0.963210 2.718293 3.472247 3.584742 1.958820 3.211420 2.406283 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969330 0.1511579 0.1189019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.888767 0.000000 8.631291 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2.937601 2.134689 5.558980 2.626004 3.399859 4.014411 4.560957 5.483106 4.783048 3.048805 3.893870 2.463358 2.731751 3.759011 3.079027 4.400045 0.000000 6.509089 4.044388 3.016782 2.625238 4.748612 2.805406 3.637460 2.174005 3.947550 3.480453 2.706570 1.090169 5.070165 3.598237 2.126754 4.290400 3.303511 2.721520 4.485331 4.068602 3.854106 4.767805 2.558712 5.028274 3.948459 3.748082 4.307177 2.215832 3.747453 1.759467 0.000000 10.987316 3.743957 5.599428 6.669185 7.433106 3.521516 2.160218 4.573322 2.858444 4.176022 4.281062 5.393345 1.094039 2.638628 6.712760 6.165983 7.200478 7.711236 8.518361 8.956074 7.625820 9.295170 5.418351 2.618380 3.344571 5.030639 4.364892 4.633316 3.949874 5.020906 5.752178 0.000000 11.015325 2.827047 4.299292 5.531724 5.991155 2.821679 2.187197 4.266121 3.523398 4.407726 3.128611 5.201653 1.094413 2.778162 6.611993 4.676027 7.413354 7.367186 8.735942 8.693818 6.353712 9.287625 4.904649 3.644919 4.212027 5.436834 4.509621 3.712391 2.501266 5.121627 5.287671 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5.994306 6.338283 6.017858 7.896019 4.957930 4.978419 3.673093 4.038517 3.500555 5.765785 2.744845 6.422101 5.059274 2.151462 7.461854 1.084540 3.389350 2.143181 3.872752 7.040175 3.376563 4.194714 4.812829 3.464046 2.709581 4.415122 5.419115 6.695606 2.393631 3.602239 6.717255 7.159697 6.722608 4.310053 6.000662 5.333325 6.049173 8.078515 0.000000 4.876870 4.890272 3.826876 2.862789 4.385178 4.276452 5.517624 3.165293 5.491143 4.330570 4.371751 2.720673 6.815694 5.960866 2.153675 4.592502 3.388371 1.084897 3.873423 2.142066 3.309099 3.378054 2.564874 6.431398 5.701942 4.322697 4.757914 4.335485 5.434400 3.746153 2.587986 7.659096 7.070121 6.965015 5.346158 6.383482 6.868459 4.357492 5.533424 4.289613 0.000000 2.873930 7.846921 8.043992 7.438049 9.173289 7.015150 7.281099 5.535094 6.248199 5.363746 7.796349 4.696163 8.690198 7.499839 3.416796 9.038870 2.159033 3.871378 1.082840 3.407085 8.200376 2.152901 5.652992 6.894727 5.800420 4.390321 6.001051 7.504020 8.811217 4.700684 5.409354 9.048848 9.439515 8.836647 6.732413 8.412123 7.803430 7.665620 9.768186 2.473956 4.956255 0.000000 2.872085 7.040085 6.254962 5.219043 6.399075 6.551473 7.661821 5.212666 7.275774 5.942269 6.828134 4.681788 8.987209 8.136675 3.417751 6.859331 3.871099 2.156725 3.406153 1.082867 5.342907 2.154442 4.575367 8.112408 7.363199 5.537900 6.261231 6.760766 7.893763 5.514774 4.791424 9.771383 9.372938 9.025118 7.439311 8.689722 8.925664 6.414964 7.792274 4.955600 2.474039 4.298889 0.000000 7.748444 5.419047 3.137655 2.100456 2.154056 5.219218 6.734820 5.031281 7.370838 6.474516 4.493418 5.046283 7.624112 7.128803 5.223282 3.142182 6.573977 4.358914 7.139794 5.147850 1.079074 6.510668 4.325934 8.257032 7.828109 6.912317 6.657002 4.677200 5.176246 6.037624 4.357197 8.628126 7.408284 7.780054 6.759837 7.054669 8.209275 4.780623 4.170093 7.348947 3.280301 8.221011 4.923156 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3906476 0.1511260 0.1185361 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= 639 639 639 639 639 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1970.6714089197 44 44 44 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 -0.0554376911 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 646 A 624 A 624 985 646 85 85 1973.9497704269 44 44 44 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 -0.0558759475 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 646 A 624 A 624 985 646 85 85 1971.8946853536 44 44 44 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 -0.0557069638 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 646 A 624 A 624 985 646 85 85 1974.0038378462 44 44 44 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 -0.0558036466 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 646 A 624 A 624 985 646 85 85 1974.4235051979 44 44 44 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 -0.0558382674 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 646 A 624 A 624 985 646 85 85 1975.0824886715 44 44 44 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 -0.0558764716 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 646 A 624 A 624 985 646 85 85 1975.6290347194 44 44 44 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 -0.0559117988 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 646 A 624 A 624 985 646 85 85 1975.5310892362 44 44 44 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 -0.0559020260 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 646 A 624 A 624 985 646 85 85 1975.4819611248 44 44 44 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 -0.0558988061 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 646 A 624 A 624 985 646 85 85 1975.4624791971 44 44 44 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 -0.0558982267 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 646 A 624 A 624 985 646 85 85 1975.6139770452 44 44 44 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 -0.0559090977 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 646 A 624 A 624 985 646 85 85 1975.7781037149 44 44 44 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 -0.0559197733 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 646 A 624 A 624 985 646 85 85 1975.8042973786 44 44 44 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 -0.0559214694 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 646 A 624 A 624 985 646 85 85 1975.7990020575 44 44 44 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 -0.0559207649 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= 624 RedAO= T EigKep= 1.47D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.29D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.45866405317 -1360.70606465752 -0.247400604350 -1361.03341380427 -0.327349146748 -1361.05065159277 -0.017237788506 -1361.06056190455 -0.009910311778 -1361.06098238044 -0.000420475892 -1361.06103263093 -0.000050250492 -1361.06103524685 -0.000002615921 -1361.06103549113 -0.000000244273 -1361.06103552837 -0.000000037244 -1361.06103552979 -0.000000001422 -1361.06103553026 -0.000000000472 -1361.06103553037 -0.000000000102 -1361.06103553025 0.000000000115 -1361.06103553019 0.000000000062 -1361.06103553 15 1.356599775209e+03 -7.161601979075e+03 2.457006658363e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. -1.18191344e+00 -1.59225686e+00 7.06318574e-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 17 8 7 7 7 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 0.013413630 0.005844095 0.005991925 -0.005294027 -0.008337974 0.011833039 -0.011351209 0.002704259 -0.001186860 0.012408744 0.011960546 -0.007292738 0.004892832 -0.014109616 0.006011592 0.003425692 0.005012864 -0.009755207 -0.003696695 0.001649203 -0.001821582 0.003833678 -0.001924539 0.002381002 -0.002630730 0.006178147 0.001767378 0.001777198 0.003359235 0.005424601 -0.005753221 0.002458510 -0.005996490 0.000499827 0.001171551 -0.005771275 -0.005124642 -0.001665636 0.001182342 -0.000220192 0.002115102 -0.006109498 -0.001285676 -0.000570917 -0.001566102 -0.015474283 -0.004156452 0.003067179 -0.003496472 0.003503995 -0.001139661 0.000050176 -0.005184834 -0.000880059 -0.000333791 0.005138856 0.000434537 0.003533965 -0.003697515 0.000906252 0.016563694 -0.005110571 -0.000081510 -0.006874927 -0.003092536 -0.002992332 -0.001552691 -0.000841125 -0.000577686 -0.000983365 -0.000492933 0.000692891 0.000507384 -0.000259394 -0.000612805 0.000838240 0.000558125 -0.000678067 -0.000610243 -0.001506937 0.000387187 0.000581476 0.000443404 0.001063504 -0.000293124 0.000008249 0.001924173 -0.000479698 -0.000092300 0.000647101 -0.000088937 -0.000701722 0.000414430 -0.000687189 0.001846176 -0.000470582 0.000989340 -0.001311445 -0.000796365 0.001319883 -0.000670054 0.001398457 0.001269295 -0.000235699 0.000508616 -0.000522450 -0.001552780 -0.000045524 -0.001275394 0.001272282 0.000812804 0.001450385 -0.001317986 0.000354611 -0.000339187 0.001158943 -0.000159857 -0.001101315 0.000251176 -0.000176312 -0.000411120 -0.000656779 0.000145583 0.000643499 0.001052182 0.000340982 0.001225813 -0.000231630 0.000339611 0.000655825 0.000034475 0.000080716 0.016563694 0.004331701 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.06466044010 -1361.06466245543 -0.000002015325 -1361.06466245953 -0.000000004105 -1361.06466248714 -0.000000027605 -1361.06466248804 -0.000000000901 -1361.06466248853 -0.000000000497 -1361.06466248849 0.000000000040 -1361.06466248839 0.000000000105 -1361.06466249 8 1.355968416596e+03 -7.138740119414e+03 2.445956484388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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) PT138274.800S Tue Jul 27 00:21:02 2021 -1.41511986e+00 -1.53255524e+00 7.55998468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0646625 4.926E-9 3.798E-6 -0.7600327,-3.7553737,4.5154064,-5.2685298,3.3673399,-1.0349102 C01 [X(C17H22Cl1N3O1)] -1.9433406 0.7102086 -0.8011581 -0.000004480 0.000003243 -0.000000559 -0.000005677 0.000003504 0.000004886 -0.000006376 0.000006963 0.000001921 0.000001944 -0.000000131 -0.000009353 0.000004039 -0.000002586 -0.000003394 0.000000769 -0.000003171 -0.000005442 -0.000003652 -0.000000179 -0.000001895 -0.000000066 -0.000002724 0.000005300 0.000000592 -0.000007100 0.000001681 -0.000002808 0.000005135 -0.000008272 0.000014572 0.000000596 0.000009064 0.000002139 -0.000000587 -0.000002144 0.000006411 -0.000001131 -0.000003419 -0.000000933 -0.000004614 0.000005518 -0.000002368 -0.000000185 -0.000000826 -0.000002152 -0.000007595 0.000007266 -0.000004022 0.000005096 0.000003256 0.000001706 -0.000003715 -0.000001541 -0.000006229 0.000001228 -0.000002423 -0.000002900 0.000002944 0.000000289 0.000003621 0.000004267 0.000012226 0.000010801 0.000004983 0.000005653 -0.000000592 -0.000000986 -0.000001080 -0.000003903 0.000003261 -0.000003085 -0.000000958 0.000000741 -0.000003567 -0.000001292 0.000000820 0.000002475 -0.000001953 0.000000333 0.000002460 0.000001002 -0.000001871 -0.000000843 0.000000402 -0.000002280 -0.000003339 -0.000002002 0.000000234 -0.000005910 0.000000241 -0.000000502 -0.000001747 -0.000002891 -0.000001513 -0.000001542 0.000000744 -0.000003893 -0.000000821 -0.000000448 -0.000002854 0.000002257 0.000005001 -0.000000317 -0.000002567 0.000000356 -0.000003343 -0.000002891 -0.000000620 -0.000000592 -0.000002458 0.000002896 0.000000121 -0.000000147 0.000001691 0.000000047 0.000002996 -0.000000749 0.000001619 -0.000002495 -0.000001100 0.000001791 0.000001444 -0.000003164 0.000003627 -0.000001576 -0.000000040 0.000001069 0.000001906 0.000002446 0.000000245 0.000002740 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ17 PAULAPLA Optimization metconazole_trans CONF29 water EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization metconazole_trans CONF29 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/metconazole_trans/water/CONF29/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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7715 1.4497 0.9655 1.362 1.462 1.3434 1.3215 1.329 1.362 1.5757 1.5507 1.5393 1.5661 1.5374 1.5423 1.5404 1.5479 1.0946 1.542 1.0923 1.0931 1.0921 1.0917 1.086 1.0901 1.5109 1.0909 1.0902 1.094 1.0944 1.0904 1.091 1.0936 1.0936 1.398 1.4015 1.0779 1.3957 1.0845 1.3926 1.0849 1.3893 1.0828 1.3919 1.0829 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.2814 122.2063 109.3285 128.1656 102.8055 102.5634 106.8554 106.8796 107.168 105.5578 112.9944 116.8372 103.3818 111.9714 112.3428 111.5773 110.2575 107.3592 101.378 116.4392 108.2782 111.8335 111.7588 107.1435 107.3346 111.3083 109.5052 111.7913 110.0179 106.8875 104.267 112.2354 109.7314 112.5675 110.5663 107.4816 112.6212 107.2222 107.1787 112.444 108.6822 108.4904 111.3045 110.306 109.7779 109.1949 108.6181 107.5467 109.1936 111.3006 112.0508 107.8541 107.9989 108.3011 112.8516 111.7324 108.8134 108.2172 107.5701 107.436 121.4819 120.2373 118.2668 110.5219 122.7976 126.6749 121.3673 119.6082 119.0245 121.3451 119.4952 119.1597 118.7361 120.6455 120.6183 118.7641 120.698 120.5378 114.7788 121.7591 123.46 119.3041 119.1755 121.5204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -156.8974 -44.266 81.7158 174.5369 0.3475 -90.5717 33.635 149.9537 82.449 -153.3443 -37.0256 -0.4716 -179.6593 -174.2165 6.5958 -0.121 179.369 0.3684 179.5171 -0.1491 -179.6293 89.9892 -30.2495 -151.1575 -23.5444 -143.7832 95.3089 -152.3901 87.3712 -33.5368 -73.3031 165.1131 44.3871 40.2137 -81.3702 157.9039 166.7483 45.1645 -75.5615 -57.9411 -179.2174 60.6571 -175.3783 63.3454 -56.7801 61.8538 -59.4226 -179.548 -2.2034 -124.8307 117.2027 118.304 -4.3233 -122.2899 -122.4898 114.883 -3.0836 -176.7961 -57.838 63.5992 67.8681 -173.1738 -51.7366 -53.0442 65.914 -172.6488 -52.6505 69.5704 -171.9678 62.0838 -175.6953 -57.2335 -176.1752 -53.9543 64.5075 -41.1101 -163.234 77.333 83.6328 -38.4911 -157.9241 -156.2469 81.6292 -37.8038 -168.2539 70.3746 -47.9632 75.8604 -45.5111 -163.8489 -46.9255 -168.297 73.3652 27.2251 149.13 -90.6457 149.5527 -88.5424 31.682 -91.852 30.0529 150.2773 -104.6983 73.9185 17.3193 -164.0639 134.329 -47.0542 178.6627 -1.3801 0.0195 179.9767 -178.7319 1.2831 -0.0712 179.9439 -0.0354 -179.9929 -179.9928 0.0497 0.1369 -179.7802 -179.8781 0.2048 -179.965 0.1038 -0.0075 -179.9387 179.915 -0.1537 -0.1678 179.7635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00200 0.00311 0.00377 0.00510 0.00539 0.00610 0.00753 0.00853 0.01147 0.01646 0.01721 0.01760 0.01898 0.02060 0.02248 0.02279 0.02417 0.02544 0.02675 0.02837 0.02884 0.03665 0.03724 0.03875 0.04001 0.04193 0.04249 0.04374 0.04408 0.04475 0.04606 0.04661 0.04749 0.04782 0.04995 0.05374 0.05600 0.05754 0.05838 0.05957 0.06484 0.06676 0.06992 0.07258 0.07629 0.08029 0.08405 0.09060 0.09505 0.10078 0.11139 0.11162 0.11431 0.11764 0.11837 0.12006 0.12026 0.12287 0.12527 0.12582 0.13119 0.14503 0.14929 0.14956 0.15364 0.15493 0.16226 0.17684 0.17897 0.18773 0.19273 0.19627 0.20131 0.20315 0.20960 0.21112 0.22182 0.22477 0.22648 0.24722 0.24765 0.25476 0.25637 0.26448 0.26934 0.27379 0.28396 0.29107 0.29608 0.30726 0.31894 0.32514 0.32710 0.32940 0.33068 0.33192 0.33274 0.33350 0.33530 0.33566 0.33839 0.33975 0.34322 0.34365 0.34409 0.34597 0.35354 0.35514 0.35607 0.35770 0.35988 0.36127 0.37129 0.37552 0.38689 0.40430 0.40730 0.41681 0.42233 0.46045 0.46166 0.49018 0.50076 0.51663 0.55173 Angle between quadratic step and forces= 75.82 degrees. 1 2 0.00026967 0.00000005 0.00000003 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 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 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 3.34760 2.73954 1.82460 2.57387 2.76272 2.53869 2.49728 2.51151 2.57374 2.97764 2.93046 2.90880 2.95952 2.90531 2.91451 2.91102 2.92503 2.06852 2.91397 2.06414 2.06566 2.06379 2.06303 2.05218 2.06005 2.85522 2.06157 2.06012 2.06743 2.06814 2.06049 2.06177 2.06653 2.06662 2.64182 2.64840 2.03693 2.63758 2.04948 2.63154 2.05016 2.62533 2.04627 2.63029 2.04632 2.03916 1.88987 2.13290 1.90814 2.23691 1.79429 1.79007 1.86498 1.86540 1.87043 1.84233 1.97212 2.03919 1.80435 1.95427 1.96075 1.94739 1.92436 1.87377 1.76938 2.03225 1.88981 1.95186 1.95056 1.87001 1.87334 1.94270 1.91123 1.95113 1.92018 1.86554 1.81980 1.95888 1.91518 1.96467 1.92975 1.87591 1.96561 1.87138 1.87062 1.96252 1.89686 1.89351 1.94263 1.92520 1.91599 1.90581 1.89574 1.87704 1.90579 1.94256 1.95566 1.88241 1.88494 1.89021 1.96963 1.95010 1.89915 1.88875 1.87745 1.87511 2.12026 2.09854 2.06415 1.92897 2.14322 2.21089 2.11826 2.08756 2.07737 2.11787 2.08558 2.07973 2.07234 2.10566 2.10519 2.07282 2.10658 2.10378 2.00327 2.12510 2.15478 2.08225 2.08001 2.12093 -2.73838 -0.77259 1.42621 3.04624 0.00607 -1.58077 0.58704 2.61719 1.43901 -2.67636 -0.64622 -0.00823 -3.13565 -3.04065 0.11512 -0.00211 3.13058 0.00643 3.13316 -0.00260 -3.13512 1.57061 -0.52795 -2.63820 -0.41093 -2.50949 1.66345 -2.65971 1.52491 -0.58533 -1.27938 2.88177 0.77470 0.70186 -1.42018 2.75594 2.91031 0.78827 -1.31880 -1.01126 -3.12793 1.05867 -3.06093 1.10559 -0.99100 1.07955 -1.03712 -3.13370 -0.03846 -2.17871 2.04557 2.06479 -0.07546 -2.13436 -2.13785 2.00509 -0.05382 -3.08567 -1.00946 1.11002 1.18452 -3.02245 -0.90297 -0.92580 1.15042 -3.01329 -0.91892 1.21423 -3.00140 1.08357 -3.06646 -0.99891 -3.07484 -0.94168 1.12587 -0.71751 -2.84897 1.34971 1.45967 -0.67180 -2.75630 -2.72702 1.42470 -0.65980 -2.93658 1.22827 -0.83712 1.32401 -0.79432 -2.85970 -0.81900 -2.93734 1.28046 0.47517 2.60281 -1.58207 2.61019 -1.54536 0.55295 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0.00002 0.00001 -0.00000 0.00002 0.00001 3.34758 2.73955 1.82460 2.57388 2.76270 2.53871 2.49728 2.51152 2.57374 2.97765 2.93045 2.90878 2.95951 2.90529 2.91449 2.91103 2.92506 2.06852 2.91395 2.06414 2.06567 2.06379 2.06304 2.05218 2.06006 2.85522 2.06158 2.06012 2.06744 2.06814 2.06050 2.06179 2.06654 2.06662 2.64183 2.64840 2.03693 2.63758 2.04948 2.63155 2.05016 2.62535 2.04628 2.63030 2.04633 2.03916 1.88984 2.13287 1.90814 2.23696 1.79429 1.79008 1.86497 1.86539 1.87047 1.84234 1.97213 2.03918 1.80436 1.95424 1.96076 1.94741 1.92433 1.87381 1.76937 2.03223 1.88981 1.95190 1.95058 1.86999 1.87333 1.94272 1.91121 1.95118 1.92015 1.86551 1.81978 1.95892 1.91516 1.96470 1.92974 1.87588 1.96565 1.87135 1.87064 1.96251 1.89688 1.89347 1.94259 1.92523 1.91598 1.90585 1.89575 1.87702 1.90581 1.94256 1.95566 1.88241 1.88493 1.89019 1.96961 1.95012 1.89916 1.88874 1.87744 1.87511 2.12028 2.09852 2.06415 1.92896 2.14323 2.21090 2.11825 2.08757 2.07736 2.11787 2.08557 2.07974 2.07235 2.10564 2.10519 2.07284 2.10656 2.10379 2.00327 2.12510 2.15478 2.08225 2.08002 2.12091 -2.73841 -0.77263 1.42616 3.04630 0.00601 -1.58123 0.58657 2.61667 1.43868 -2.67670 -0.64661 -0.00820 -3.13563 -3.04074 0.11502 -0.00204 3.13058 0.00645 3.13319 -0.00266 -3.13511 1.57070 -0.52787 -2.63813 -0.41082 -2.50939 1.66353 -2.65959 1.52503 -0.58523 -1.27939 2.88174 0.77471 0.70184 -1.42022 2.75594 2.91028 0.78822 -1.31880 -1.01129 -3.12795 1.05870 -3.06097 1.10556 -0.99097 1.07952 -1.03713 -3.13367 -0.03862 -2.17894 2.04536 2.06461 -0.07572 -2.13460 -2.13800 2.00486 -0.05402 -3.08564 -1.00941 1.11004 1.18457 -3.02240 -0.90294 -0.92575 1.15048 -3.01325 -0.91890 1.21425 -3.00136 1.08358 -3.06645 -0.99888 -3.07480 -0.94165 1.12592 -0.71759 -2.84910 1.34961 1.45957 -0.67194 -2.75642 -2.72710 1.42457 -0.65991 -2.93663 1.22819 -0.83719 1.32398 -0.79439 -2.85977 -0.81908 -2.93745 1.28036 0.47532 2.60302 -1.58188 2.61040 -1.54509 0.55320 -1.60292 0.52477 2.62306 -1.82690 1.29048 0.30274 -2.86306 2.34494 -0.82086 3.11818 -0.02419 0.00034 3.14115 -3.11938 0.02244 -0.00123 3.14059 -0.00063 -3.14149 -3.14144 0.00089 0.00238 -3.13777 -3.13945 0.00359 -3.14098 0.00182 -0.00013 -3.14051 3.14012 -0.00268 -0.00291 3.13747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001543 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.977348e-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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7715 1.4497 0.9655 1.362 1.462 1.3434 1.3215 1.329 1.362 1.5757 1.5507 1.5393 1.5661 1.5374 1.5423 1.5404 1.5479 1.0946 1.542 1.0923 1.0931 1.0921 1.0917 1.086 1.0901 1.5109 1.0909 1.0902 1.094 1.0944 1.0904 1.091 1.0936 1.0936 1.398 1.4015 1.0779 1.3957 1.0845 1.3926 1.0849 1.3893 1.0828 1.3919 1.0829 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.2814 122.2063 109.3285 128.1656 102.8055 102.5634 106.8554 106.8796 107.168 105.5578 112.9944 116.8372 103.3818 111.9714 112.3428 111.5773 110.2575 107.3592 101.378 116.4392 108.2782 111.8335 111.7588 107.1435 107.3346 111.3083 109.5052 111.7913 110.0179 106.8875 104.267 112.2354 109.7314 112.5675 110.5663 107.4816 112.6212 107.2222 107.1787 112.444 108.6822 108.4904 111.3045 110.306 109.7779 109.1949 108.6181 107.5467 109.1936 111.3006 112.0508 107.8541 107.9989 108.3011 112.8516 111.7324 108.8134 108.2172 107.5701 107.436 121.4819 120.2373 118.2668 110.5219 122.7976 126.6749 121.3673 119.6082 119.0245 121.3451 119.4952 119.1597 118.7361 120.6455 120.6183 118.7641 120.698 120.5378 114.7788 121.7591 123.46 119.3041 119.1755 121.5204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -156.8974 -44.266 81.7158 174.5369 0.3475 -90.5717 33.635 149.9537 82.449 -153.3443 -37.0256 -0.4716 -179.6593 -174.2165 6.5958 -0.121 179.369 0.3684 179.5171 -0.1491 -179.6293 89.9892 -30.2495 -151.1575 -23.5444 -143.7832 95.3089 -152.3901 87.3712 -33.5368 -73.3031 165.1131 44.3871 40.2137 -81.3702 157.9039 166.7483 45.1645 -75.5615 -57.9411 -179.2174 60.6571 -175.3783 63.3454 -56.7801 61.8538 -59.4226 -179.548 -2.2034 -124.8307 117.2027 118.304 -4.3233 -122.2899 -122.4898 114.883 -3.0836 -176.7961 -57.838 63.5992 67.8681 -173.1738 -51.7366 -53.0442 65.914 -172.6488 -52.6505 69.5704 -171.9678 62.0838 -175.6953 -57.2335 -176.1752 -53.9543 64.5075 -41.1101 -163.234 77.333 83.6328 -38.4911 -157.9241 -156.2469 81.6292 -37.8038 -168.2539 70.3746 -47.9632 75.8604 -45.5111 -163.8489 -46.9255 -168.297 73.3652 27.2251 149.13 -90.6457 149.5527 -88.5424 31.682 -91.852 30.0529 150.2773 -104.6983 73.9185 17.3193 -164.0639 134.329 -47.0542 178.6627 -1.3801 0.0195 179.9767 -178.7319 1.2831 -0.0712 179.9439 -0.0354 -179.9929 -179.9928 0.0497 0.1369 -179.7802 -179.8781 0.2048 -179.965 0.1038 -0.0075 -179.9387 179.915 -0.1537 -0.1678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1975.7990020575 44 44 44 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 -0.0559207649 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.888767 0.000000 8.631291 2.855485 0.000000 7.725868 3.872800 1.362033 0.000000 9.110711 4.128369 2.196120 2.260531 0.000000 8.291193 1.449704 2.497568 3.332834 4.365174 0.000000 9.017883 2.430876 3.900002 4.757195 5.869133 1.575697 0.000000 6.768844 2.410796 3.134250 3.379090 4.734774 1.550732 2.489644 0.000000 8.198812 3.131780 4.925064 5.535355 6.748912 2.465315 1.566111 2.433422 0.000000 6.962287 2.859978 4.533458 4.905184 6.054369 2.391709 2.503912 1.540444 1.542009 0.000000 8.866658 2.405899 1.461967 2.472859 3.616108 1.539270 2.597520 2.632370 3.821520 3.834731 0.000000 6.073554 3.826454 3.604716 3.396942 5.306460 2.634027 3.268458 1.547857 3.170523 2.557809 3.120290 0.000000 10.404857 2.674242 4.611003 5.721575 6.372045 2.580547 1.537422 3.780221 2.566577 3.594353 3.380821 4.766666 0.000000 9.411109 3.754423 4.321026 5.038204 6.483051 2.590202 1.542293 3.362547 2.550293 3.619335 2.882512 3.474247 2.481382 0.000000 4.562941 4.891059 4.636166 4.085394 5.922919 3.937738 4.627733 2.525499 4.175652 3.189080 4.476266 1.510919 6.099534 4.917786 0.000000 9.385763 3.078072 1.343419 2.207072 1.329036 3.325431 4.731954 4.049302 5.766304 5.301013 2.523771 4.783079 5.114479 5.361180 5.688879 0.000000 4.029233 5.884400 5.970997 5.474830 7.304960 4.931317 5.285018 3.497469 4.480006 3.613131 5.646500 2.538388 6.752589 5.496200 1.397991 7.034542 0.000000 4.027120 5.283700 4.622842 3.780388 5.406133 4.562126 5.578984 3.209581 5.276826 4.087936 4.897698 2.525803 6.967462 5.983072 1.401471 5.489086 2.402959 0.000000 2.734460 7.009001 7.039447 6.389107 8.109414 6.183332 6.622010 4.681736 5.733242 4.729140 6.888774 3.826191 8.057916 6.890813 2.435943 8.015421 1.395748 2.788541 0.000000 2.734860 6.505607 5.924394 4.995655 6.431193 5.887659 6.858749 4.466398 6.379342 5.102995 6.280597 3.815212 8.238179 7.286128 2.435931 6.683448 2.788240 1.392553 2.426786 0.000000 8.073968 4.451192 2.097471 1.321502 1.361964 4.288503 5.806145 4.325141 6.558805 5.779826 3.505621 4.529518 6.611386 6.244712 4.985150 2.099702 6.378182 4.366138 7.123640 5.374970 0.000000 1.771475 7.258340 6.998824 6.169158 7.711511 6.567564 7.288282 5.055947 6.553240 5.353270 7.136814 4.302129 8.702277 7.656714 2.791467 7.843621 2.396389 2.396241 1.389265 1.391888 6.677942 0.000000 6.418798 2.510590 2.971786 3.027979 4.102373 2.160484 3.416892 1.094611 3.385179 2.195741 2.992912 2.143100 4.521953 4.371407 2.630262 3.657964 3.751388 2.813191 4.712220 3.996184 3.703497 4.790674 0.000000 8.897895 3.542660 5.749340 6.467892 7.469042 3.253546 2.211124 3.359140 1.092295 2.195776 4.650942 4.232784 2.563404 3.256277 5.132804 6.443235 5.314003 6.201300 6.477400 7.228399 7.415434 7.329058 4.183291 0.000000 8.021159 4.105531 5.491684 5.950192 7.430847 3.182155 2.188781 2.941702 1.093100 2.174085 4.326583 3.143700 3.303326 2.500900 4.066722 6.485878 4.122502 5.338881 5.400657 6.384676 7.079585 6.389930 3.974017 1.755467 0.000000 6.154684 3.913177 5.329512 5.477974 6.778184 3.373729 3.425515 2.199750 2.205236 1.092108 4.710430 2.685217 4.577659 4.305578 2.831380 6.156840 2.866943 3.819107 3.864353 4.620741 6.348966 4.619449 2.706173 2.755825 2.394269 0.000000 7.350763 2.633355 4.786276 5.265652 6.022552 2.754632 3.006075 2.168023 2.179990 1.091706 4.252437 3.468513 3.707635 4.365629 3.966527 5.296371 4.422182 4.618875 5.373639 5.536890 5.945865 5.849823 2.407675 2.396378 3.035055 1.760918 0.000000 8.687632 3.373291 2.063202 2.590507 4.228029 2.196596 2.899475 2.924477 4.039737 4.163197 1.085965 2.849086 3.909167 2.633014 4.240581 3.313765 5.353640 4.770662 6.624888 6.155606 3.818015 6.943510 3.438718 4.981343 4.274195 4.884334 4.802709 0.000000 9.947129 2.636037 2.065710 3.284857 3.951858 2.152378 2.792685 3.541112 4.249953 4.528897 1.090130 4.137614 3.083481 2.996970 5.536450 2.697645 6.659657 5.983856 7.930812 7.363873 4.135962 8.215330 3.924929 4.916145 4.809997 5.492586 4.836352 1.765957 0.000000 6.526190 4.296675 4.326832 4.269408 6.217330 2.978044 3.062536 2.181288 2.832991 2.699598 3.521056 1.090938 4.597577 2.937601 2.134689 5.558980 2.626004 3.399859 4.014411 4.560957 5.483106 4.783048 3.048805 3.893870 2.463358 2.731751 3.759011 3.079027 4.400045 0.000000 6.509089 4.044388 3.016782 2.625238 4.748612 2.805406 3.637460 2.174005 3.947550 3.480453 2.706570 1.090169 5.070165 3.598237 2.126754 4.290400 3.303511 2.721520 4.485331 4.068602 3.854106 4.767805 2.558712 5.028274 3.948459 3.748082 4.307177 2.215832 3.747453 1.759467 0.000000 10.987316 3.743957 5.599428 6.669185 7.433106 3.521516 2.160218 4.573322 2.858444 4.176022 4.281062 5.393345 1.094039 2.638628 6.712760 6.165983 7.200478 7.711236 8.518361 8.956074 7.625820 9.295170 5.418351 2.618380 3.344571 5.030639 4.364892 4.633316 3.949874 5.020906 5.752178 0.000000 11.015325 2.827047 4.299292 5.531724 5.991155 2.821679 2.187197 4.266121 3.523398 4.407726 3.128611 5.201653 1.094413 2.778162 6.611993 4.676027 7.413354 7.367186 8.735942 8.693818 6.353712 9.287625 4.904649 3.644919 4.212027 5.436834 4.509621 3.712391 2.501266 5.121627 5.287671 1.768855 0.000000 10.431281 2.443079 4.913501 6.035705 6.412427 2.876840 2.193459 3.925581 2.771918 3.523498 3.901456 5.157908 1.090365 3.454338 6.349137 5.209974 6.987971 7.121811 8.209081 8.322288 6.777491 8.790558 4.493661 2.491355 3.707828 4.523216 3.311958 4.608969 3.665857 5.124051 5.567710 1.767208 1.770891 0.000000 8.641426 4.191637 4.270494 4.699738 6.449238 2.817117 2.208162 3.161182 2.842118 3.616968 2.971368 2.793208 3.462279 1.091041 4.181768 5.474020 4.728709 5.290013 6.118277 6.563237 5.984840 6.893787 4.172522 3.750086 2.522119 4.104791 4.537003 2.399093 3.387239 2.122439 2.851995 3.681354 3.767996 4.344880 0.000000 10.180316 3.976113 4.130485 4.966625 6.267352 2.933523 2.196256 4.003897 3.516331 4.494180 2.702313 4.133284 2.686882 1.093561 5.630054 5.093534 6.353163 6.560811 7.743672 7.913690 6.127528 8.412049 4.893924 4.148953 3.586029 5.267855 5.143394 2.423463 2.488631 3.741004 3.993011 2.890593 2.534458 3.737779 1.769812 0.000000 9.950782 4.553998 5.405083 6.122435 7.554133 3.521821 2.159281 4.177692 2.742989 4.091491 3.959888 4.254877 2.730766 1.093608 5.594181 6.408408 5.948272 6.774925 7.324754 8.014480 7.332357 8.232597 5.234705 3.185174 2.448768 4.661094 4.825404 3.708469 3.976625 3.526121 4.510868 2.430160 3.180000 3.697279 1.762588 1.763108 0.000000 8.409211 0.965535 2.695153 3.516130 3.545668 1.977891 3.246484 2.438571 3.740462 3.069223 2.735953 3.855266 3.635467 4.514858 4.695501 2.729463 5.771120 4.844010 6.771907 5.991371 3.882514 6.847080 2.102981 4.201567 4.681416 4.002398 2.725678 3.698634 3.149780 4.534106 4.039389 4.696697 3.763101 3.333712 4.788941 4.749922 5.371406 0.000000 10.245291 2.935115 2.129646 3.233765 2.153940 3.504030 4.720367 4.503634 5.851999 5.553708 2.843557 5.437199 4.768343 5.449104 6.450893 1.077896 7.742649 6.369228 8.777431 7.578509 3.156221 8.685439 4.213660 6.381527 6.666340 6.510456 5.422265 3.776219 2.636559 6.112619 5.049697 5.812631 4.205041 4.773266 5.767162 5.100819 6.424632 2.756620 0.000000 4.877574 5.994306 6.338283 6.017858 7.896019 4.957930 4.978419 3.673093 4.038517 3.500555 5.765785 2.744845 6.422101 5.059274 2.151462 7.461854 1.084540 3.389350 2.143181 3.872752 7.040175 3.376563 4.194714 4.812829 3.464046 2.709581 4.415122 5.419115 6.695606 2.393631 3.602239 6.717255 7.159697 6.722608 4.310053 6.000662 5.333325 6.049173 8.078515 0.000000 4.876870 4.890272 3.826876 2.862789 4.385178 4.276452 5.517624 3.165293 5.491143 4.330570 4.371751 2.720673 6.815694 5.960866 2.153675 4.592502 3.388371 1.084897 3.873423 2.142066 3.309099 3.378054 2.564874 6.431398 5.701942 4.322697 4.757914 4.335485 5.434400 3.746153 2.587986 7.659096 7.070121 6.965015 5.346158 6.383482 6.868459 4.357492 5.533424 4.289613 0.000000 2.873930 7.846921 8.043992 7.438049 9.173289 7.015150 7.281099 5.535094 6.248199 5.363746 7.796349 4.696163 8.690198 7.499839 3.416796 9.038870 2.159033 3.871378 1.082840 3.407085 8.200376 2.152901 5.652992 6.894727 5.800420 4.390321 6.001051 7.504020 8.811217 4.700684 5.409354 9.048848 9.439515 8.836647 6.732413 8.412123 7.803430 7.665620 9.768186 2.473956 4.956255 0.000000 2.872085 7.040085 6.254962 5.219043 6.399075 6.551473 7.661821 5.212666 7.275774 5.942269 6.828134 4.681788 8.987209 8.136675 3.417751 6.859331 3.871099 2.156725 3.406153 1.082867 5.342907 2.154442 4.575367 8.112408 7.363199 5.537900 6.261231 6.760766 7.893763 5.514774 4.791424 9.771383 9.372938 9.025118 7.439311 8.689722 8.925664 6.414964 7.792274 4.955600 2.474039 4.298889 0.000000 7.748444 5.419047 3.137655 2.100456 2.154056 5.219218 6.734820 5.031281 7.370838 6.474516 4.493418 5.046283 7.624112 7.128803 5.223282 3.142182 6.573977 4.358914 7.139794 5.147850 1.079074 6.510668 4.325934 8.257032 7.828109 6.912317 6.657002 4.677200 5.176246 6.037624 4.357197 8.628126 7.408284 7.780054 6.759837 7.054669 8.209275 4.780623 4.170093 7.348947 3.280301 8.221011 4.923156 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3906476 0.1511260 0.1185361 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= 624 RedAO= T EigKep= 1.47D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.29D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06466248847 -1361.06466249 1 1.355968416039e+03 -7.138740120052e+03 2.445956485582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13610 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 820000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 2.40D+02 7.21D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.61D+01 1.07D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 2.67D-01 4.17D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.35D-03 2.67D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.16D-06 2.22D-04. 112 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 6.97D-09 1.11D-05. 37 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 9.78D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 1.04D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 812 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.955 12.563 347.706 -4.612 -22.483 264.384 380.972 10.359 359.404 -3.930 -28.228 275.789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119676.300S Tue Jul 27 02:26:38 2021 -1.41512072e+00 -1.53255603e+00 7.55998216e-01 3.75954808e+02 1.25625553e+01 3.47706415e+02 -4.61198505e+00 -2.24831031e+01 2.64383513e+02 -8.5180 0.0012 0.0016 0.0018 4.3223 8.5276 18.9562 38.4766 42.6525 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 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0.0288794 0.0236184 0.0386651 0.1729558 375.7686192|3.6379298|347.5691533|26.522376|-0.1959494|264.7069625 -0.000004484 0.000003239 -0.000000561 -0.000005656 0.000003506 0.000004878 -0.000006402 0.000006966 0.000001934 0.000001900 -0.000000113 -0.000009373 0.000004052 -0.000002627 -0.000003372 0.000000750 -0.000003239 -0.000005359 -0.000003652 -0.000000161 -0.000001910 -0.000000065 -0.000002707 0.000005305 0.000000594 -0.000007115 0.000001685 -0.000002799 0.000005150 -0.000008276 0.000014596 0.000000588 0.000009041 0.000002151 -0.000000585 -0.000002144 0.000006408 -0.000001124 -0.000003426 -0.000000932 -0.000004619 0.000005524 -0.000002367 -0.000000185 -0.000000821 -0.000002179 -0.000007539 0.000007231 -0.000004025 0.000005078 0.000003254 0.000001682 -0.000003707 -0.000001549 -0.000006267 0.000001243 -0.000002438 -0.000002903 0.000002924 0.000000288 0.000003669 0.000004252 0.000012235 0.000010848 0.000005006 0.000005675 -0.000000592 -0.000000985 -0.000001081 -0.000003902 0.000003260 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF2 #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 metconazole_trans CONF29 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 646 A 624 A 624 985 646 85 85 1975.7990020575 44 44 44 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 -0.0559207649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.888767 0.000000 8.631291 2.855485 0.000000 7.725868 3.872800 1.362033 0.000000 9.110711 4.128369 2.196120 2.260531 0.000000 8.291193 1.449704 2.497568 3.332834 4.365174 0.000000 9.017883 2.430876 3.900002 4.757195 5.869133 1.575697 0.000000 6.768844 2.410796 3.134250 3.379090 4.734774 1.550732 2.489644 0.000000 8.198812 3.131780 4.925064 5.535355 6.748912 2.465315 1.566111 2.433422 0.000000 6.962287 2.859978 4.533458 4.905184 6.054369 2.391709 2.503912 1.540444 1.542009 0.000000 8.866658 2.405899 1.461967 2.472859 3.616108 1.539270 2.597520 2.632370 3.821520 3.834731 0.000000 6.073554 3.826454 3.604716 3.396942 5.306460 2.634027 3.268458 1.547857 3.170523 2.557809 3.120290 0.000000 10.404857 2.674242 4.611003 5.721575 6.372045 2.580547 1.537422 3.780221 2.566577 3.594353 3.380821 4.766666 0.000000 9.411109 3.754423 4.321026 5.038204 6.483051 2.590202 1.542293 3.362547 2.550293 3.619335 2.882512 3.474247 2.481382 0.000000 4.562941 4.891059 4.636166 4.085394 5.922919 3.937738 4.627733 2.525499 4.175652 3.189080 4.476266 1.510919 6.099534 4.917786 0.000000 9.385763 3.078072 1.343419 2.207072 1.329036 3.325431 4.731954 4.049302 5.766304 5.301013 2.523771 4.783079 5.114479 5.361180 5.688879 0.000000 4.029233 5.884400 5.970997 5.474830 7.304960 4.931317 5.285018 3.497469 4.480006 3.613131 5.646500 2.538388 6.752589 5.496200 1.397991 7.034542 0.000000 4.027120 5.283700 4.622842 3.780388 5.406133 4.562126 5.578984 3.209581 5.276826 4.087936 4.897698 2.525803 6.967462 5.983072 1.401471 5.489086 2.402959 0.000000 2.734460 7.009001 7.039447 6.389107 8.109414 6.183332 6.622010 4.681736 5.733242 4.729140 6.888774 3.826191 8.057916 6.890813 2.435943 8.015421 1.395748 2.788541 0.000000 2.734860 6.505607 5.924394 4.995655 6.431193 5.887659 6.858749 4.466398 6.379342 5.102995 6.280597 3.815212 8.238179 7.286128 2.435931 6.683448 2.788240 1.392553 2.426786 0.000000 8.073968 4.451192 2.097471 1.321502 1.361964 4.288503 5.806145 4.325141 6.558805 5.779826 3.505621 4.529518 6.611386 6.244712 4.985150 2.099702 6.378182 4.366138 7.123640 5.374970 0.000000 1.771475 7.258340 6.998824 6.169158 7.711511 6.567564 7.288282 5.055947 6.553240 5.353270 7.136814 4.302129 8.702277 7.656714 2.791467 7.843621 2.396389 2.396241 1.389265 1.391888 6.677942 0.000000 6.418798 2.510590 2.971786 3.027979 4.102373 2.160484 3.416892 1.094611 3.385179 2.195741 2.992912 2.143100 4.521953 4.371407 2.630262 3.657964 3.751388 2.813191 4.712220 3.996184 3.703497 4.790674 0.000000 8.897895 3.542660 5.749340 6.467892 7.469042 3.253546 2.211124 3.359140 1.092295 2.195776 4.650942 4.232784 2.563404 3.256277 5.132804 6.443235 5.314003 6.201300 6.477400 7.228399 7.415434 7.329058 4.183291 0.000000 8.021159 4.105531 5.491684 5.950192 7.430847 3.182155 2.188781 2.941702 1.093100 2.174085 4.326583 3.143700 3.303326 2.500900 4.066722 6.485878 4.122502 5.338881 5.400657 6.384676 7.079585 6.389930 3.974017 1.755467 0.000000 6.154684 3.913177 5.329512 5.477974 6.778184 3.373729 3.425515 2.199750 2.205236 1.092108 4.710430 2.685217 4.577659 4.305578 2.831380 6.156840 2.866943 3.819107 3.864353 4.620741 6.348966 4.619449 2.706173 2.755825 2.394269 0.000000 7.350763 2.633355 4.786276 5.265652 6.022552 2.754632 3.006075 2.168023 2.179990 1.091706 4.252437 3.468513 3.707635 4.365629 3.966527 5.296371 4.422182 4.618875 5.373639 5.536890 5.945865 5.849823 2.407675 2.396378 3.035055 1.760918 0.000000 8.687632 3.373291 2.063202 2.590507 4.228029 2.196596 2.899475 2.924477 4.039737 4.163197 1.085965 2.849086 3.909167 2.633014 4.240581 3.313765 5.353640 4.770662 6.624888 6.155606 3.818015 6.943510 3.438718 4.981343 4.274195 4.884334 4.802709 0.000000 9.947129 2.636037 2.065710 3.284857 3.951858 2.152378 2.792685 3.541112 4.249953 4.528897 1.090130 4.137614 3.083481 2.996970 5.536450 2.697645 6.659657 5.983856 7.930812 7.363873 4.135962 8.215330 3.924929 4.916145 4.809997 5.492586 4.836352 1.765957 0.000000 6.526190 4.296675 4.326832 4.269408 6.217330 2.978044 3.062536 2.181288 2.832991 2.699598 3.521056 1.090938 4.597577 2.937601 2.134689 5.558980 2.626004 3.399859 4.014411 4.560957 5.483106 4.783048 3.048805 3.893870 2.463358 2.731751 3.759011 3.079027 4.400045 0.000000 6.509089 4.044388 3.016782 2.625238 4.748612 2.805406 3.637460 2.174005 3.947550 3.480453 2.706570 1.090169 5.070165 3.598237 2.126754 4.290400 3.303511 2.721520 4.485331 4.068602 3.854106 4.767805 2.558712 5.028274 3.948459 3.748082 4.307177 2.215832 3.747453 1.759467 0.000000 10.987316 3.743957 5.599428 6.669185 7.433106 3.521516 2.160218 4.573322 2.858444 4.176022 4.281062 5.393345 1.094039 2.638628 6.712760 6.165983 7.200478 7.711236 8.518361 8.956074 7.625820 9.295170 5.418351 2.618380 3.344571 5.030639 4.364892 4.633316 3.949874 5.020906 5.752178 0.000000 11.015325 2.827047 4.299292 5.531724 5.991155 2.821679 2.187197 4.266121 3.523398 4.407726 3.128611 5.201653 1.094413 2.778162 6.611993 4.676027 7.413354 7.367186 8.735942 8.693818 6.353712 9.287625 4.904649 3.644919 4.212027 5.436834 4.509621 3.712391 2.501266 5.121627 5.287671 1.768855 0.000000 10.431281 2.443079 4.913501 6.035705 6.412427 2.876840 2.193459 3.925581 2.771918 3.523498 3.901456 5.157908 1.090365 3.454338 6.349137 5.209974 6.987971 7.121811 8.209081 8.322288 6.777491 8.790558 4.493661 2.491355 3.707828 4.523216 3.311958 4.608969 3.665857 5.124051 5.567710 1.767208 1.770891 0.000000 8.641426 4.191637 4.270494 4.699738 6.449238 2.817117 2.208162 3.161182 2.842118 3.616968 2.971368 2.793208 3.462279 1.091041 4.181768 5.474020 4.728709 5.290013 6.118277 6.563237 5.984840 6.893787 4.172522 3.750086 2.522119 4.104791 4.537003 2.399093 3.387239 2.122439 2.851995 3.681354 3.767996 4.344880 0.000000 10.180316 3.976113 4.130485 4.966625 6.267352 2.933523 2.196256 4.003897 3.516331 4.494180 2.702313 4.133284 2.686882 1.093561 5.630054 5.093534 6.353163 6.560811 7.743672 7.913690 6.127528 8.412049 4.893924 4.148953 3.586029 5.267855 5.143394 2.423463 2.488631 3.741004 3.993011 2.890593 2.534458 3.737779 1.769812 0.000000 9.950782 4.553998 5.405083 6.122435 7.554133 3.521821 2.159281 4.177692 2.742989 4.091491 3.959888 4.254877 2.730766 1.093608 5.594181 6.408408 5.948272 6.774925 7.324754 8.014480 7.332357 8.232597 5.234705 3.185174 2.448768 4.661094 4.825404 3.708469 3.976625 3.526121 4.510868 2.430160 3.180000 3.697279 1.762588 1.763108 0.000000 8.409211 0.965535 2.695153 3.516130 3.545668 1.977891 3.246484 2.438571 3.740462 3.069223 2.735953 3.855266 3.635467 4.514858 4.695501 2.729463 5.771120 4.844010 6.771907 5.991371 3.882514 6.847080 2.102981 4.201567 4.681416 4.002398 2.725678 3.698634 3.149780 4.534106 4.039389 4.696697 3.763101 3.333712 4.788941 4.749922 5.371406 0.000000 10.245291 2.935115 2.129646 3.233765 2.153940 3.504030 4.720367 4.503634 5.851999 5.553708 2.843557 5.437199 4.768343 5.449104 6.450893 1.077896 7.742649 6.369228 8.777431 7.578509 3.156221 8.685439 4.213660 6.381527 6.666340 6.510456 5.422265 3.776219 2.636559 6.112619 5.049697 5.812631 4.205041 4.773266 5.767162 5.100819 6.424632 2.756620 0.000000 4.877574 5.994306 6.338283 6.017858 7.896019 4.957930 4.978419 3.673093 4.038517 3.500555 5.765785 2.744845 6.422101 5.059274 2.151462 7.461854 1.084540 3.389350 2.143181 3.872752 7.040175 3.376563 4.194714 4.812829 3.464046 2.709581 4.415122 5.419115 6.695606 2.393631 3.602239 6.717255 7.159697 6.722608 4.310053 6.000662 5.333325 6.049173 8.078515 0.000000 4.876870 4.890272 3.826876 2.862789 4.385178 4.276452 5.517624 3.165293 5.491143 4.330570 4.371751 2.720673 6.815694 5.960866 2.153675 4.592502 3.388371 1.084897 3.873423 2.142066 3.309099 3.378054 2.564874 6.431398 5.701942 4.322697 4.757914 4.335485 5.434400 3.746153 2.587986 7.659096 7.070121 6.965015 5.346158 6.383482 6.868459 4.357492 5.533424 4.289613 0.000000 2.873930 7.846921 8.043992 7.438049 9.173289 7.015150 7.281099 5.535094 6.248199 5.363746 7.796349 4.696163 8.690198 7.499839 3.416796 9.038870 2.159033 3.871378 1.082840 3.407085 8.200376 2.152901 5.652992 6.894727 5.800420 4.390321 6.001051 7.504020 8.811217 4.700684 5.409354 9.048848 9.439515 8.836647 6.732413 8.412123 7.803430 7.665620 9.768186 2.473956 4.956255 0.000000 2.872085 7.040085 6.254962 5.219043 6.399075 6.551473 7.661821 5.212666 7.275774 5.942269 6.828134 4.681788 8.987209 8.136675 3.417751 6.859331 3.871099 2.156725 3.406153 1.082867 5.342907 2.154442 4.575367 8.112408 7.363199 5.537900 6.261231 6.760766 7.893763 5.514774 4.791424 9.771383 9.372938 9.025118 7.439311 8.689722 8.925664 6.414964 7.792274 4.955600 2.474039 4.298889 0.000000 7.748444 5.419047 3.137655 2.100456 2.154056 5.219218 6.734820 5.031281 7.370838 6.474516 4.493418 5.046283 7.624112 7.128803 5.223282 3.142182 6.573977 4.358914 7.139794 5.147850 1.079074 6.510668 4.325934 8.257032 7.828109 6.912317 6.657002 4.677200 5.176246 6.037624 4.357197 8.628126 7.408284 7.780054 6.759837 7.054669 8.209275 4.780623 4.170093 7.348947 3.280301 8.221011 4.923156 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3906476 0.1511260 0.1185361 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= 624 RedAO= T EigKep= 1.47D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.29D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06466248851 -1361.06466249 1 1.355968417654e+03 -7.138740122373e+03 2.445956486288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. PT1156.400S Tue Jul 27 02:28:09 2021 GINC-DEPAZ17 PAULAPLA 27-Jul-2021 0 Wavefunction metconazole_trans CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0646625 RMSD=6.402e-09 Dipole=-1.9433396,0.7102086,-0.8011581 Quadrupole=-0.7600324,-3.7553723,4.5154047,-5.2685325,3.3673408,-1.0349096 PG=C01 [X(C17H22Cl1N3O1)] 0 5.1062316526 2.8412489943 1.4090921092 0 -2.5724726111 -1.6172628509 0.9975695876 0 -0.9816447996 -2.7442100151 -1.0888268857 0 0.33519768 -2.5566096194 -1.3818554293 0 0.0392188591 -4.5302985207 -0.3202768582 0 -2.1913011469 -0.7831055355 -0.1251642509 0 -3.3553048516 0.2575661028 -0.3371022489 0 -0.9654096257 0.050852519 0.3292292351 0 -2.9321289659 1.4639279881 0.5675065593 0 -1.6247506905 1.0661084216 1.2818540086 0 -1.9890622565 -1.713633379 -1.334531218 0 -0.1561407154 0.7518428318 -0.788606647 0 -4.7200431601 -0.3124764457 0.0826689288 0 -3.4775946769 0.7092158673 -1.806702514 0 1.1560880423 1.2860898484 -0.2637132587 0 -1.1330005707 -3.9184479938 -0.4539787458 0 1.346638569 2.650745853 -0.027530353 0 2.2097576922 0.4088028283 0.0265797389 0 2.5504623671 3.1384952334 0.4833709579 0 3.4197384215 0.8733468608 0.535844022 0 0.9004975584 -3.6512032894 -0.9036613504 0 3.5723248914 2.2386708156 0.7593592824 0 -0.2753938225 -0.6136472103 0.8588441584 0 -3.7200943875 1.7225811985 1.2783626238 0 -2.7645043274 2.3462261506 -0.0556462731 0 -0.9792408919 1.9237949129 1.4828303326 0 -1.8410069523 0.5870695851 2.2387118886 0 -1.685935971 -1.1739292989 -2.2268062158 0 -2.928951475 -2.2252377683 -1.5425053009 0 -0.7330743706 1.5736274953 -1.2151781261 0 0.052250306 0.044872361 -1.5918717743 0 -5.4997518096 0.4231744836 -0.135948277 0 -4.9563939223 -1.2264969099 -0.4709048071 0 -4.7590584849 -0.5380818634 1.1487247345 0 -2.5341302144 1.0702076023 -2.2189277777 0 -3.8452201863 -0.0962112803 -2.4485858713 0 -4.1985681878 1.529463563 -1.8647409919 0 -1.7708483519 -1.9981330426 1.3778262228 0 -2.091991785 -4.2857275776 -0.1264113562 0 0.5457983255 3.3490913775 -0.2447739643 0 2.0831513344 -0.6544079887 -0.1482230918 0 2.6853592781 4.1979532869 0.6619612471 0 4.228222475 0.1865060874 0.7531106532 0 1.9625566371 -3.823914033 -0.9849204545 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF2 #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 metconazole_trans CONF29 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 646 A 624 A 624 985 646 85 85 1975.7990020575 44 44 44 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 -0.0559207649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.888767 0.000000 8.631291 2.855485 0.000000 7.725868 3.872800 1.362033 0.000000 9.110711 4.128369 2.196120 2.260531 0.000000 8.291193 1.449704 2.497568 3.332834 4.365174 0.000000 9.017883 2.430876 3.900002 4.757195 5.869133 1.575697 0.000000 6.768844 2.410796 3.134250 3.379090 4.734774 1.550732 2.489644 0.000000 8.198812 3.131780 4.925064 5.535355 6.748912 2.465315 1.566111 2.433422 0.000000 6.962287 2.859978 4.533458 4.905184 6.054369 2.391709 2.503912 1.540444 1.542009 0.000000 8.866658 2.405899 1.461967 2.472859 3.616108 1.539270 2.597520 2.632370 3.821520 3.834731 0.000000 6.073554 3.826454 3.604716 3.396942 5.306460 2.634027 3.268458 1.547857 3.170523 2.557809 3.120290 0.000000 10.404857 2.674242 4.611003 5.721575 6.372045 2.580547 1.537422 3.780221 2.566577 3.594353 3.380821 4.766666 0.000000 9.411109 3.754423 4.321026 5.038204 6.483051 2.590202 1.542293 3.362547 2.550293 3.619335 2.882512 3.474247 2.481382 0.000000 4.562941 4.891059 4.636166 4.085394 5.922919 3.937738 4.627733 2.525499 4.175652 3.189080 4.476266 1.510919 6.099534 4.917786 0.000000 9.385763 3.078072 1.343419 2.207072 1.329036 3.325431 4.731954 4.049302 5.766304 5.301013 2.523771 4.783079 5.114479 5.361180 5.688879 0.000000 4.029233 5.884400 5.970997 5.474830 7.304960 4.931317 5.285018 3.497469 4.480006 3.613131 5.646500 2.538388 6.752589 5.496200 1.397991 7.034542 0.000000 4.027120 5.283700 4.622842 3.780388 5.406133 4.562126 5.578984 3.209581 5.276826 4.087936 4.897698 2.525803 6.967462 5.983072 1.401471 5.489086 2.402959 0.000000 2.734460 7.009001 7.039447 6.389107 8.109414 6.183332 6.622010 4.681736 5.733242 4.729140 6.888774 3.826191 8.057916 6.890813 2.435943 8.015421 1.395748 2.788541 0.000000 2.734860 6.505607 5.924394 4.995655 6.431193 5.887659 6.858749 4.466398 6.379342 5.102995 6.280597 3.815212 8.238179 7.286128 2.435931 6.683448 2.788240 1.392553 2.426786 0.000000 8.073968 4.451192 2.097471 1.321502 1.361964 4.288503 5.806145 4.325141 6.558805 5.779826 3.505621 4.529518 6.611386 6.244712 4.985150 2.099702 6.378182 4.366138 7.123640 5.374970 0.000000 1.771475 7.258340 6.998824 6.169158 7.711511 6.567564 7.288282 5.055947 6.553240 5.353270 7.136814 4.302129 8.702277 7.656714 2.791467 7.843621 2.396389 2.396241 1.389265 1.391888 6.677942 0.000000 6.418798 2.510590 2.971786 3.027979 4.102373 2.160484 3.416892 1.094611 3.385179 2.195741 2.992912 2.143100 4.521953 4.371407 2.630262 3.657964 3.751388 2.813191 4.712220 3.996184 3.703497 4.790674 0.000000 8.897895 3.542660 5.749340 6.467892 7.469042 3.253546 2.211124 3.359140 1.092295 2.195776 4.650942 4.232784 2.563404 3.256277 5.132804 6.443235 5.314003 6.201300 6.477400 7.228399 7.415434 7.329058 4.183291 0.000000 8.021159 4.105531 5.491684 5.950192 7.430847 3.182155 2.188781 2.941702 1.093100 2.174085 4.326583 3.143700 3.303326 2.500900 4.066722 6.485878 4.122502 5.338881 5.400657 6.384676 7.079585 6.389930 3.974017 1.755467 0.000000 6.154684 3.913177 5.329512 5.477974 6.778184 3.373729 3.425515 2.199750 2.205236 1.092108 4.710430 2.685217 4.577659 4.305578 2.831380 6.156840 2.866943 3.819107 3.864353 4.620741 6.348966 4.619449 2.706173 2.755825 2.394269 0.000000 7.350763 2.633355 4.786276 5.265652 6.022552 2.754632 3.006075 2.168023 2.179990 1.091706 4.252437 3.468513 3.707635 4.365629 3.966527 5.296371 4.422182 4.618875 5.373639 5.536890 5.945865 5.849823 2.407675 2.396378 3.035055 1.760918 0.000000 8.687632 3.373291 2.063202 2.590507 4.228029 2.196596 2.899475 2.924477 4.039737 4.163197 1.085965 2.849086 3.909167 2.633014 4.240581 3.313765 5.353640 4.770662 6.624888 6.155606 3.818015 6.943510 3.438718 4.981343 4.274195 4.884334 4.802709 0.000000 9.947129 2.636037 2.065710 3.284857 3.951858 2.152378 2.792685 3.541112 4.249953 4.528897 1.090130 4.137614 3.083481 2.996970 5.536450 2.697645 6.659657 5.983856 7.930812 7.363873 4.135962 8.215330 3.924929 4.916145 4.809997 5.492586 4.836352 1.765957 0.000000 6.526190 4.296675 4.326832 4.269408 6.217330 2.978044 3.062536 2.181288 2.832991 2.699598 3.521056 1.090938 4.597577 2.937601 2.134689 5.558980 2.626004 3.399859 4.014411 4.560957 5.483106 4.783048 3.048805 3.893870 2.463358 2.731751 3.759011 3.079027 4.400045 0.000000 6.509089 4.044388 3.016782 2.625238 4.748612 2.805406 3.637460 2.174005 3.947550 3.480453 2.706570 1.090169 5.070165 3.598237 2.126754 4.290400 3.303511 2.721520 4.485331 4.068602 3.854106 4.767805 2.558712 5.028274 3.948459 3.748082 4.307177 2.215832 3.747453 1.759467 0.000000 10.987316 3.743957 5.599428 6.669185 7.433106 3.521516 2.160218 4.573322 2.858444 4.176022 4.281062 5.393345 1.094039 2.638628 6.712760 6.165983 7.200478 7.711236 8.518361 8.956074 7.625820 9.295170 5.418351 2.618380 3.344571 5.030639 4.364892 4.633316 3.949874 5.020906 5.752178 0.000000 11.015325 2.827047 4.299292 5.531724 5.991155 2.821679 2.187197 4.266121 3.523398 4.407726 3.128611 5.201653 1.094413 2.778162 6.611993 4.676027 7.413354 7.367186 8.735942 8.693818 6.353712 9.287625 4.904649 3.644919 4.212027 5.436834 4.509621 3.712391 2.501266 5.121627 5.287671 1.768855 0.000000 10.431281 2.443079 4.913501 6.035705 6.412427 2.876840 2.193459 3.925581 2.771918 3.523498 3.901456 5.157908 1.090365 3.454338 6.349137 5.209974 6.987971 7.121811 8.209081 8.322288 6.777491 8.790558 4.493661 2.491355 3.707828 4.523216 3.311958 4.608969 3.665857 5.124051 5.567710 1.767208 1.770891 0.000000 8.641426 4.191637 4.270494 4.699738 6.449238 2.817117 2.208162 3.161182 2.842118 3.616968 2.971368 2.793208 3.462279 1.091041 4.181768 5.474020 4.728709 5.290013 6.118277 6.563237 5.984840 6.893787 4.172522 3.750086 2.522119 4.104791 4.537003 2.399093 3.387239 2.122439 2.851995 3.681354 3.767996 4.344880 0.000000 10.180316 3.976113 4.130485 4.966625 6.267352 2.933523 2.196256 4.003897 3.516331 4.494180 2.702313 4.133284 2.686882 1.093561 5.630054 5.093534 6.353163 6.560811 7.743672 7.913690 6.127528 8.412049 4.893924 4.148953 3.586029 5.267855 5.143394 2.423463 2.488631 3.741004 3.993011 2.890593 2.534458 3.737779 1.769812 0.000000 9.950782 4.553998 5.405083 6.122435 7.554133 3.521821 2.159281 4.177692 2.742989 4.091491 3.959888 4.254877 2.730766 1.093608 5.594181 6.408408 5.948272 6.774925 7.324754 8.014480 7.332357 8.232597 5.234705 3.185174 2.448768 4.661094 4.825404 3.708469 3.976625 3.526121 4.510868 2.430160 3.180000 3.697279 1.762588 1.763108 0.000000 8.409211 0.965535 2.695153 3.516130 3.545668 1.977891 3.246484 2.438571 3.740462 3.069223 2.735953 3.855266 3.635467 4.514858 4.695501 2.729463 5.771120 4.844010 6.771907 5.991371 3.882514 6.847080 2.102981 4.201567 4.681416 4.002398 2.725678 3.698634 3.149780 4.534106 4.039389 4.696697 3.763101 3.333712 4.788941 4.749922 5.371406 0.000000 10.245291 2.935115 2.129646 3.233765 2.153940 3.504030 4.720367 4.503634 5.851999 5.553708 2.843557 5.437199 4.768343 5.449104 6.450893 1.077896 7.742649 6.369228 8.777431 7.578509 3.156221 8.685439 4.213660 6.381527 6.666340 6.510456 5.422265 3.776219 2.636559 6.112619 5.049697 5.812631 4.205041 4.773266 5.767162 5.100819 6.424632 2.756620 0.000000 4.877574 5.994306 6.338283 6.017858 7.896019 4.957930 4.978419 3.673093 4.038517 3.500555 5.765785 2.744845 6.422101 5.059274 2.151462 7.461854 1.084540 3.389350 2.143181 3.872752 7.040175 3.376563 4.194714 4.812829 3.464046 2.709581 4.415122 5.419115 6.695606 2.393631 3.602239 6.717255 7.159697 6.722608 4.310053 6.000662 5.333325 6.049173 8.078515 0.000000 4.876870 4.890272 3.826876 2.862789 4.385178 4.276452 5.517624 3.165293 5.491143 4.330570 4.371751 2.720673 6.815694 5.960866 2.153675 4.592502 3.388371 1.084897 3.873423 2.142066 3.309099 3.378054 2.564874 6.431398 5.701942 4.322697 4.757914 4.335485 5.434400 3.746153 2.587986 7.659096 7.070121 6.965015 5.346158 6.383482 6.868459 4.357492 5.533424 4.289613 0.000000 2.873930 7.846921 8.043992 7.438049 9.173289 7.015150 7.281099 5.535094 6.248199 5.363746 7.796349 4.696163 8.690198 7.499839 3.416796 9.038870 2.159033 3.871378 1.082840 3.407085 8.200376 2.152901 5.652992 6.894727 5.800420 4.390321 6.001051 7.504020 8.811217 4.700684 5.409354 9.048848 9.439515 8.836647 6.732413 8.412123 7.803430 7.665620 9.768186 2.473956 4.956255 0.000000 2.872085 7.040085 6.254962 5.219043 6.399075 6.551473 7.661821 5.212666 7.275774 5.942269 6.828134 4.681788 8.987209 8.136675 3.417751 6.859331 3.871099 2.156725 3.406153 1.082867 5.342907 2.154442 4.575367 8.112408 7.363199 5.537900 6.261231 6.760766 7.893763 5.514774 4.791424 9.771383 9.372938 9.025118 7.439311 8.689722 8.925664 6.414964 7.792274 4.955600 2.474039 4.298889 0.000000 7.748444 5.419047 3.137655 2.100456 2.154056 5.219218 6.734820 5.031281 7.370838 6.474516 4.493418 5.046283 7.624112 7.128803 5.223282 3.142182 6.573977 4.358914 7.139794 5.147850 1.079074 6.510668 4.325934 8.257032 7.828109 6.912317 6.657002 4.677200 5.176246 6.037624 4.357197 8.628126 7.408284 7.780054 6.759837 7.054669 8.209275 4.780623 4.170093 7.348947 3.280301 8.221011 4.923156 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3906476 0.1511260 0.1185361 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= 624 RedAO= T EigKep= 1.47D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.29D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06466248851 -1361.06466249 1 1.355968417654e+03 -7.138740122373e+03 2.445956486288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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 5.0918 243.50 0.0083 0.000 84 86 -0.16745 84 87 -0.31912 85 86 0.55532 85 87 -0.24088 -1360.87754204 2 Singlet-A 5.5952 221.59 0.2083 0.000 84 86 0.25930 85 86 0.28488 85 87 0.58189 3 Singlet-A 5.8168 213.15 0.0001 0.000 85 88 -0.16031 85 89 0.46947 85 90 0.44363 85 91 0.18107 4 Singlet-A 5.8830 210.75 0.0002 0.000 85 88 0.68257 85 89 0.13271 5 Singlet-A 6.0691 204.29 0.0024 0.000 85 89 -0.39349 85 90 0.52691 85 91 -0.23046 6 Singlet-A 6.1979 200.04 0.0028 0.000 83 86 0.70045 7 Singlet-A 6.3077 196.56 0.0038 0.000 83 87 0.68796 83 88 -0.10002 8 Singlet-A 6.3390 195.59 0.3080 0.000 84 86 0.29805 84 87 0.48602 85 86 0.26994 85 87 -0.20242 9 Singlet-A 6.3740 194.52 0.0715 0.000 80 88 0.12568 81 88 0.56874 82 88 -0.12741 83 88 0.30723 10 Singlet-A 6.4143 193.29 0.1818 0.000 81 88 -0.34275 82 88 -0.24769 83 88 0.48069 84 86 0.19331 PT58786.300S Tue Jul 27 03:29:53 2021 GINC-DEPAZ17 PAULAPLA 27-Jul-2021 0 Electronic spectrum metconazole_trans CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0646625 RMSD=6.737e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 5.1062316526 2.8412489943 1.4090921092 0 -2.5724726111 -1.6172628509 0.9975695876 0 -0.9816447996 -2.7442100151 -1.0888268857 0 0.33519768 -2.5566096194 -1.3818554293 0 0.0392188591 -4.5302985207 -0.3202768582 0 -2.1913011469 -0.7831055355 -0.1251642509 0 -3.3553048516 0.2575661028 -0.3371022489 0 -0.9654096257 0.050852519 0.3292292351 0 -2.9321289659 1.4639279881 0.5675065593 0 -1.6247506905 1.0661084216 1.2818540086 0 -1.9890622565 -1.713633379 -1.334531218 0 -0.1561407154 0.7518428318 -0.788606647 0 -4.7200431601 -0.3124764457 0.0826689288 0 -3.4775946769 0.7092158673 -1.806702514 0 1.1560880423 1.2860898484 -0.2637132587 0 -1.1330005707 -3.9184479938 -0.4539787458 0 1.346638569 2.650745853 -0.027530353 0 2.2097576922 0.4088028283 0.0265797389 0 2.5504623671 3.1384952334 0.4833709579 0 3.4197384215 0.8733468608 0.535844022 0 0.9004975584 -3.6512032894 -0.9036613504 0 3.5723248914 2.2386708156 0.7593592824 0 -0.2753938225 -0.6136472103 0.8588441584 0 -3.7200943875 1.7225811985 1.2783626238 0 -2.7645043274 2.3462261506 -0.0556462731 0 -0.9792408919 1.9237949129 1.4828303326 0 -1.8410069523 0.5870695851 2.2387118886 0 -1.685935971 -1.1739292989 -2.2268062158 0 -2.928951475 -2.2252377683 -1.5425053009 0 -0.7330743706 1.5736274953 -1.2151781261 0 0.052250306 0.044872361 -1.5918717743 0 -5.4997518096 0.4231744836 -0.135948277 0 -4.9563939223 -1.2264969099 -0.4709048071 0 -4.7590584849 -0.5380818634 1.1487247345 0 -2.5341302144 1.0702076023 -2.2189277777 0 -3.8452201863 -0.0962112803 -2.4485858713 0 -4.1985681878 1.529463563 -1.8647409919 0 -1.7708483519 -1.9981330426 1.3778262228 0 -2.091991785 -4.2857275776 -0.1264113562 0 0.5457983255 3.3490913775 -0.2447739643 0 2.0831513344 -0.6544079887 -0.1482230918 0 2.6853592781 4.1979532869 0.6619612471 0 4.228222475 0.1865060874 0.7531106532 0 1.9625566371 -3.823914033 -0.9849204545 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF2 #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 metconazole_trans CONF29 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1196 A 1064 A 1064 1535 1196 85 85 1975.7990020575 44 44 44 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 -0.0559207649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.888767 0.000000 8.631291 2.855485 0.000000 7.725868 3.872800 1.362033 0.000000 9.110711 4.128369 2.196120 2.260531 0.000000 8.291193 1.449704 2.497568 3.332834 4.365174 0.000000 9.017883 2.430876 3.900002 4.757195 5.869133 1.575697 0.000000 6.768844 2.410796 3.134250 3.379090 4.734774 1.550732 2.489644 0.000000 8.198812 3.131780 4.925064 5.535355 6.748912 2.465315 1.566111 2.433422 0.000000 6.962287 2.859978 4.533458 4.905184 6.054369 2.391709 2.503912 1.540444 1.542009 0.000000 8.866658 2.405899 1.461967 2.472859 3.616108 1.539270 2.597520 2.632370 3.821520 3.834731 0.000000 6.073554 3.826454 3.604716 3.396942 5.306460 2.634027 3.268458 1.547857 3.170523 2.557809 3.120290 0.000000 10.404857 2.674242 4.611003 5.721575 6.372045 2.580547 1.537422 3.780221 2.566577 3.594353 3.380821 4.766666 0.000000 9.411109 3.754423 4.321026 5.038204 6.483051 2.590202 1.542293 3.362547 2.550293 3.619335 2.882512 3.474247 2.481382 0.000000 4.562941 4.891059 4.636166 4.085394 5.922919 3.937738 4.627733 2.525499 4.175652 3.189080 4.476266 1.510919 6.099534 4.917786 0.000000 9.385763 3.078072 1.343419 2.207072 1.329036 3.325431 4.731954 4.049302 5.766304 5.301013 2.523771 4.783079 5.114479 5.361180 5.688879 0.000000 4.029233 5.884400 5.970997 5.474830 7.304960 4.931317 5.285018 3.497469 4.480006 3.613131 5.646500 2.538388 6.752589 5.496200 1.397991 7.034542 0.000000 4.027120 5.283700 4.622842 3.780388 5.406133 4.562126 5.578984 3.209581 5.276826 4.087936 4.897698 2.525803 6.967462 5.983072 1.401471 5.489086 2.402959 0.000000 2.734460 7.009001 7.039447 6.389107 8.109414 6.183332 6.622010 4.681736 5.733242 4.729140 6.888774 3.826191 8.057916 6.890813 2.435943 8.015421 1.395748 2.788541 0.000000 2.734860 6.505607 5.924394 4.995655 6.431193 5.887659 6.858749 4.466398 6.379342 5.102995 6.280597 3.815212 8.238179 7.286128 2.435931 6.683448 2.788240 1.392553 2.426786 0.000000 8.073968 4.451192 2.097471 1.321502 1.361964 4.288503 5.806145 4.325141 6.558805 5.779826 3.505621 4.529518 6.611386 6.244712 4.985150 2.099702 6.378182 4.366138 7.123640 5.374970 0.000000 1.771475 7.258340 6.998824 6.169158 7.711511 6.567564 7.288282 5.055947 6.553240 5.353270 7.136814 4.302129 8.702277 7.656714 2.791467 7.843621 2.396389 2.396241 1.389265 1.391888 6.677942 0.000000 6.418798 2.510590 2.971786 3.027979 4.102373 2.160484 3.416892 1.094611 3.385179 2.195741 2.992912 2.143100 4.521953 4.371407 2.630262 3.657964 3.751388 2.813191 4.712220 3.996184 3.703497 4.790674 0.000000 8.897895 3.542660 5.749340 6.467892 7.469042 3.253546 2.211124 3.359140 1.092295 2.195776 4.650942 4.232784 2.563404 3.256277 5.132804 6.443235 5.314003 6.201300 6.477400 7.228399 7.415434 7.329058 4.183291 0.000000 8.021159 4.105531 5.491684 5.950192 7.430847 3.182155 2.188781 2.941702 1.093100 2.174085 4.326583 3.143700 3.303326 2.500900 4.066722 6.485878 4.122502 5.338881 5.400657 6.384676 7.079585 6.389930 3.974017 1.755467 0.000000 6.154684 3.913177 5.329512 5.477974 6.778184 3.373729 3.425515 2.199750 2.205236 1.092108 4.710430 2.685217 4.577659 4.305578 2.831380 6.156840 2.866943 3.819107 3.864353 4.620741 6.348966 4.619449 2.706173 2.755825 2.394269 0.000000 7.350763 2.633355 4.786276 5.265652 6.022552 2.754632 3.006075 2.168023 2.179990 1.091706 4.252437 3.468513 3.707635 4.365629 3.966527 5.296371 4.422182 4.618875 5.373639 5.536890 5.945865 5.849823 2.407675 2.396378 3.035055 1.760918 0.000000 8.687632 3.373291 2.063202 2.590507 4.228029 2.196596 2.899475 2.924477 4.039737 4.163197 1.085965 2.849086 3.909167 2.633014 4.240581 3.313765 5.353640 4.770662 6.624888 6.155606 3.818015 6.943510 3.438718 4.981343 4.274195 4.884334 4.802709 0.000000 9.947129 2.636037 2.065710 3.284857 3.951858 2.152378 2.792685 3.541112 4.249953 4.528897 1.090130 4.137614 3.083481 2.996970 5.536450 2.697645 6.659657 5.983856 7.930812 7.363873 4.135962 8.215330 3.924929 4.916145 4.809997 5.492586 4.836352 1.765957 0.000000 6.526190 4.296675 4.326832 4.269408 6.217330 2.978044 3.062536 2.181288 2.832991 2.699598 3.521056 1.090938 4.597577 2.937601 2.134689 5.558980 2.626004 3.399859 4.014411 4.560957 5.483106 4.783048 3.048805 3.893870 2.463358 2.731751 3.759011 3.079027 4.400045 0.000000 6.509089 4.044388 3.016782 2.625238 4.748612 2.805406 3.637460 2.174005 3.947550 3.480453 2.706570 1.090169 5.070165 3.598237 2.126754 4.290400 3.303511 2.721520 4.485331 4.068602 3.854106 4.767805 2.558712 5.028274 3.948459 3.748082 4.307177 2.215832 3.747453 1.759467 0.000000 10.987316 3.743957 5.599428 6.669185 7.433106 3.521516 2.160218 4.573322 2.858444 4.176022 4.281062 5.393345 1.094039 2.638628 6.712760 6.165983 7.200478 7.711236 8.518361 8.956074 7.625820 9.295170 5.418351 2.618380 3.344571 5.030639 4.364892 4.633316 3.949874 5.020906 5.752178 0.000000 11.015325 2.827047 4.299292 5.531724 5.991155 2.821679 2.187197 4.266121 3.523398 4.407726 3.128611 5.201653 1.094413 2.778162 6.611993 4.676027 7.413354 7.367186 8.735942 8.693818 6.353712 9.287625 4.904649 3.644919 4.212027 5.436834 4.509621 3.712391 2.501266 5.121627 5.287671 1.768855 0.000000 10.431281 2.443079 4.913501 6.035705 6.412427 2.876840 2.193459 3.925581 2.771918 3.523498 3.901456 5.157908 1.090365 3.454338 6.349137 5.209974 6.987971 7.121811 8.209081 8.322288 6.777491 8.790558 4.493661 2.491355 3.707828 4.523216 3.311958 4.608969 3.665857 5.124051 5.567710 1.767208 1.770891 0.000000 8.641426 4.191637 4.270494 4.699738 6.449238 2.817117 2.208162 3.161182 2.842118 3.616968 2.971368 2.793208 3.462279 1.091041 4.181768 5.474020 4.728709 5.290013 6.118277 6.563237 5.984840 6.893787 4.172522 3.750086 2.522119 4.104791 4.537003 2.399093 3.387239 2.122439 2.851995 3.681354 3.767996 4.344880 0.000000 10.180316 3.976113 4.130485 4.966625 6.267352 2.933523 2.196256 4.003897 3.516331 4.494180 2.702313 4.133284 2.686882 1.093561 5.630054 5.093534 6.353163 6.560811 7.743672 7.913690 6.127528 8.412049 4.893924 4.148953 3.586029 5.267855 5.143394 2.423463 2.488631 3.741004 3.993011 2.890593 2.534458 3.737779 1.769812 0.000000 9.950782 4.553998 5.405083 6.122435 7.554133 3.521821 2.159281 4.177692 2.742989 4.091491 3.959888 4.254877 2.730766 1.093608 5.594181 6.408408 5.948272 6.774925 7.324754 8.014480 7.332357 8.232597 5.234705 3.185174 2.448768 4.661094 4.825404 3.708469 3.976625 3.526121 4.510868 2.430160 3.180000 3.697279 1.762588 1.763108 0.000000 8.409211 0.965535 2.695153 3.516130 3.545668 1.977891 3.246484 2.438571 3.740462 3.069223 2.735953 3.855266 3.635467 4.514858 4.695501 2.729463 5.771120 4.844010 6.771907 5.991371 3.882514 6.847080 2.102981 4.201567 4.681416 4.002398 2.725678 3.698634 3.149780 4.534106 4.039389 4.696697 3.763101 3.333712 4.788941 4.749922 5.371406 0.000000 10.245291 2.935115 2.129646 3.233765 2.153940 3.504030 4.720367 4.503634 5.851999 5.553708 2.843557 5.437199 4.768343 5.449104 6.450893 1.077896 7.742649 6.369228 8.777431 7.578509 3.156221 8.685439 4.213660 6.381527 6.666340 6.510456 5.422265 3.776219 2.636559 6.112619 5.049697 5.812631 4.205041 4.773266 5.767162 5.100819 6.424632 2.756620 0.000000 4.877574 5.994306 6.338283 6.017858 7.896019 4.957930 4.978419 3.673093 4.038517 3.500555 5.765785 2.744845 6.422101 5.059274 2.151462 7.461854 1.084540 3.389350 2.143181 3.872752 7.040175 3.376563 4.194714 4.812829 3.464046 2.709581 4.415122 5.419115 6.695606 2.393631 3.602239 6.717255 7.159697 6.722608 4.310053 6.000662 5.333325 6.049173 8.078515 0.000000 4.876870 4.890272 3.826876 2.862789 4.385178 4.276452 5.517624 3.165293 5.491143 4.330570 4.371751 2.720673 6.815694 5.960866 2.153675 4.592502 3.388371 1.084897 3.873423 2.142066 3.309099 3.378054 2.564874 6.431398 5.701942 4.322697 4.757914 4.335485 5.434400 3.746153 2.587986 7.659096 7.070121 6.965015 5.346158 6.383482 6.868459 4.357492 5.533424 4.289613 0.000000 2.873930 7.846921 8.043992 7.438049 9.173289 7.015150 7.281099 5.535094 6.248199 5.363746 7.796349 4.696163 8.690198 7.499839 3.416796 9.038870 2.159033 3.871378 1.082840 3.407085 8.200376 2.152901 5.652992 6.894727 5.800420 4.390321 6.001051 7.504020 8.811217 4.700684 5.409354 9.048848 9.439515 8.836647 6.732413 8.412123 7.803430 7.665620 9.768186 2.473956 4.956255 0.000000 2.872085 7.040085 6.254962 5.219043 6.399075 6.551473 7.661821 5.212666 7.275774 5.942269 6.828134 4.681788 8.987209 8.136675 3.417751 6.859331 3.871099 2.156725 3.406153 1.082867 5.342907 2.154442 4.575367 8.112408 7.363199 5.537900 6.261231 6.760766 7.893763 5.514774 4.791424 9.771383 9.372938 9.025118 7.439311 8.689722 8.925664 6.414964 7.792274 4.955600 2.474039 4.298889 0.000000 7.748444 5.419047 3.137655 2.100456 2.154056 5.219218 6.734820 5.031281 7.370838 6.474516 4.493418 5.046283 7.624112 7.128803 5.223282 3.142182 6.573977 4.358914 7.139794 5.147850 1.079074 6.510668 4.325934 8.257032 7.828109 6.912317 6.657002 4.677200 5.176246 6.037624 4.357197 8.628126 7.408284 7.780054 6.759837 7.054669 8.209275 4.780623 4.170093 7.348947 3.280301 8.221011 4.923156 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3906476 0.1511260 0.1185361 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= 1064 RedAO= T EigKep= 1.21D-06 NBF= 1064 NBsUse= 1059 1.00D-06 EigRej= 9.57D-07 NBFU= 1059 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= 1177 1177 1177 1177 1177 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07062487296 -1361.12644176803 -0.055816895064 -1361.12640543420 0.000036333824 -1361.12671461524 -0.000309181036 -1361.12674160435 -0.000026989116 -1361.12674503216 -0.000003427802 -1361.12674532026 -0.000000288098 -1361.12674534416 -0.000000023907 -1361.12674534798 -0.000000003818 -1361.12674534815 -0.000000000171 -1361.12674534848 -0.000000000324 -1361.12674534834 0.000000000135 -1361.12674535 12 1.355696256677e+03 -7.138825943362e+03 2.446252385395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828264135 LenY= 2826832523 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. PT44499.900S Tue Jul 27 04:16:20 2021 GINC-DEPAZ17 PAULAPLA 27-Jul-2021 0 Single Point metconazole_trans CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1267453 RMSD=3.448e-09 Dipole=-1.9583516,0.682512,-0.7887626 Quadrupole=-0.8323491,-3.731994,4.5643432,-5.1794861,3.1124824,-1.1357813 PG=C01 [X(C17H22Cl1N3O1)] 0 5.1062316526 2.8412489943 1.4090921092 0 -2.5724726111 -1.6172628509 0.9975695876 0 -0.9816447996 -2.7442100151 -1.0888268857 0 0.33519768 -2.5566096194 -1.3818554293 0 0.0392188591 -4.5302985207 -0.3202768582 0 -2.1913011469 -0.7831055355 -0.1251642509 0 -3.3553048516 0.2575661028 -0.3371022489 0 -0.9654096257 0.050852519 0.3292292351 0 -2.9321289659 1.4639279881 0.5675065593 0 -1.6247506905 1.0661084216 1.2818540086 0 -1.9890622565 -1.713633379 -1.334531218 0 -0.1561407154 0.7518428318 -0.788606647 0 -4.7200431601 -0.3124764457 0.0826689288 0 -3.4775946769 0.7092158673 -1.806702514 0 1.1560880423 1.2860898484 -0.2637132587 0 -1.1330005707 -3.9184479938 -0.4539787458 0 1.346638569 2.650745853 -0.027530353 0 2.2097576922 0.4088028283 0.0265797389 0 2.5504623671 3.1384952334 0.4833709579 0 3.4197384215 0.8733468608 0.535844022 0 0.9004975584 -3.6512032894 -0.9036613504 0 3.5723248914 2.2386708156 0.7593592824 0 -0.2753938225 -0.6136472103 0.8588441584 0 -3.7200943875 1.7225811985 1.2783626238 0 -2.7645043274 2.3462261506 -0.0556462731 0 -0.9792408919 1.9237949129 1.4828303326 0 -1.8410069523 0.5870695851 2.2387118886 0 -1.685935971 -1.1739292989 -2.2268062158 0 -2.928951475 -2.2252377683 -1.5425053009 0 -0.7330743706 1.5736274953 -1.2151781261 0 0.052250306 0.044872361 -1.5918717743 0 -5.4997518096 0.4231744836 -0.135948277 0 -4.9563939223 -1.2264969099 -0.4709048071 0 -4.7590584849 -0.5380818634 1.1487247345 0 -2.5341302144 1.0702076023 -2.2189277777 0 -3.8452201863 -0.0962112803 -2.4485858713 0 -4.1985681878 1.529463563 -1.8647409919 0 -1.7708483519 -1.9981330426 1.3778262228 0 -2.091991785 -4.2857275776 -0.1264113562 0 0.5457983255 3.3490913775 -0.2447739643 0 2.0831513344 -0.6544079887 -0.1482230918 0 2.6853592781 4.1979532869 0.6619612471 0 4.228222475 0.1865060874 0.7531106532 0 1.9625566371 -3.823914033 -0.9849204545