Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization metconazole_cis CONF1 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-2587667/Gau-16583.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587667/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/water/CONF1/opt- #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_cis CONF1 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 1.7355 1.4088 0.9687 1.3382 1.4467 1.3313 1.31 1.3134 1.3438 1.5592 1.5701 1.5411 1.5302 1.5257 1.5336 1.5399 1.5323 1.0945 1.5215 1.0945 1.0917 1.0928 1.0905 1.09 1.0891 1.5034 1.0942 1.0913 1.0918 1.0921 1.0909 1.09 1.0899 1.0919 1.3937 1.3915 1.0784 1.3846 1.0838 1.3879 1.083 1.3856 1.0814 1.3838 1.0816 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 108.9376 121.3886 109.3873 129.2241 102.7564 102.2985 108.807 114.7011 109.0322 104.7141 109.5933 109.8477 101.9862 114.8455 110.3016 112.1529 109.7687 107.6913 105.8487 115.6554 108.76 111.6513 107.5889 107.0682 103.9959 110.1784 112.2915 110.3933 113.3224 106.706 105.2116 110.3258 111.7337 110.1023 112.9953 106.5259 113.0331 107.591 106.7235 110.4524 111.0927 107.7068 114.6526 106.9986 110.3887 108.0921 110.2725 105.9944 109.7534 111.8395 113.0439 107.1368 106.6935 108.0779 113.899 111.691 109.3021 107.3946 107.1148 107.1261 119.8601 122.1302 118.0082 110.5882 122.8096 126.5925 121.528 119.7761 118.6959 121.3942 119.84 118.7658 119.0076 120.2713 120.7204 119.0781 120.2444 120.6771 114.9533 121.6158 123.4182 119.4044 119.6119 120.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -165.6937 77.4346 -46.2071 179.892 0.007 -61.3845 60.832 176.1992 118.4755 -119.308 -3.9408 -0.8154 -179.7495 179.3113 0.3772 0.8108 179.5578 1.21 -179.9058 -1.2791 179.9993 -156.1374 82.3217 -39.573 -33.0542 -154.595 83.5103 84.7262 -36.8146 -158.7093 130.4254 6.2424 -114.2229 11.2376 -112.9454 126.5893 -106.3691 129.4479 8.9826 64.7403 -55.8604 -175.3174 -176.2623 63.137 -56.3199 -61.7354 177.6638 58.2069 43.1395 -75.1683 166.0383 166.521 48.2132 -70.5802 -73.8104 167.8819 49.0884 -175.3603 -56.5964 65.6644 68.8153 -172.4208 -50.16 -52.0602 66.7037 -171.0355 -48.1786 73.7028 -167.931 63.4296 -174.689 -56.3228 -174.2111 -52.3297 66.0365 15.1972 -103.524 138.168 141.8472 23.1259 -95.182 -100.9516 140.3272 22.0192 -76.2499 163.9088 49.0104 162.6437 42.8023 -72.0961 45.1285 -74.7129 170.3887 -36.6036 82.2674 -158.7616 81.5562 -159.5728 -40.6018 -158.8235 -39.9525 79.0185 -66.399 114.0635 52.8322 -126.7053 168.2799 -11.2576 179.8154 -0.1307 -0.6282 179.4257 -179.7701 0.252 0.6842 -179.2937 0.054 -179.6304 -179.9993 0.3163 -0.166 179.5835 179.8122 -0.4383 -178.724 0.4901 0.9589 -179.827 178.7772 -0.4353 -0.9712 179.8163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2087.5442392520 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= 1.05D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.14D-07 NBFU= 622 Berny optimization. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00361 0.00390 0.00425 0.00590 0.00783 0.00864 0.01427 0.01618 0.01671 0.01965 0.02193 0.02227 0.02247 0.02271 0.02272 0.02278 0.02288 0.02293 0.02306 0.02416 0.02623 0.02738 0.03070 0.04078 0.04278 0.04350 0.04542 0.04716 0.04803 0.05074 0.05115 0.05237 0.05289 0.05375 0.05439 0.05533 0.05700 0.05724 0.05803 0.06055 0.06792 0.07016 0.07147 0.07214 0.07621 0.08488 0.09686 0.09842 0.09889 0.11314 0.12738 0.13061 0.14127 0.14925 0.15923 0.15965 0.15992 0.15999 0.15999 0.16000 0.16001 0.16003 0.16010 0.16021 0.16049 0.16128 0.16483 0.17580 0.19850 0.21037 0.22001 0.22489 0.23220 0.23390 0.24464 0.24913 0.25000 0.25622 0.26575 0.27120 0.27768 0.27989 0.28868 0.29064 0.29170 0.29766 0.30007 0.30742 0.32743 0.34311 0.34338 0.34403 0.34542 0.34556 0.34584 0.34599 0.34623 0.34690 0.34716 0.34757 0.34809 0.34859 0.34917 0.35179 0.35547 0.35657 0.35789 0.35814 0.36200 0.36272 0.39407 0.41404 0.43145 0.43425 0.46948 0.47257 0.48086 0.48286 0.49656 0.52172 0.53254 0.55303 0.61023 0.63396 0.73094 -8.71397602e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 3.34648 2.71201 1.83466 2.57728 2.76098 2.53433 2.50080 2.51252 2.56927 2.96918 2.98555 2.92145 2.91232 2.89889 2.91552 2.93126 2.91605 2.06411 2.89578 2.06946 2.06564 2.06672 2.06418 2.05765 2.05744 2.85685 2.07006 2.06226 2.06760 2.06793 2.06465 2.06126 2.06273 2.06732 2.64575 2.64270 2.03808 2.63040 2.04996 2.63573 2.04862 2.62761 2.04574 2.62507 2.04624 2.03768 1.88988 2.11958 1.90720 2.25621 1.79573 1.79434 1.89779 1.99281 1.88712 1.83560 1.92336 1.92649 1.77962 2.00281 1.91947 1.95739 1.91882 1.88402 1.84353 2.01808 1.88831 1.94711 1.89266 1.87067 1.82373 1.91600 1.94831 1.92865 1.97482 1.87270 1.84526 1.91566 1.94809 1.91846 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0.00005 0.00002 0.00014 0.00016 0.00012 0.00004 0.00008 0.00008 0.00013 0.00017 0.00017 0.00003 0.00007 0.00007 -0.00024 -0.00026 -0.00022 -0.00024 -0.00025 -0.00022 -0.00014 -0.00015 -0.00012 0.00039 0.00032 0.00034 0.00028 0.00036 0.00030 -0.00006 0.00003 -0.00000 0.00009 0.00005 -0.00001 -0.00001 -0.00007 0.00002 0.00005 -0.00007 -0.00004 0.00001 -0.00004 0.00006 0.00002 0.00001 -0.00002 -0.00002 -0.00005 -0.00003 0.00000 0.00002 0.00005 3.34653 2.71202 1.83466 2.57731 2.76099 2.53430 2.50079 2.51253 2.56928 2.96913 2.98559 2.92141 2.91228 2.89892 2.91551 2.93123 2.91602 2.06411 2.89576 2.06946 2.06564 2.06673 2.06417 2.05764 2.05744 2.85685 2.07005 2.06227 2.06759 2.06793 2.06465 2.06128 2.06273 2.06731 2.64574 2.64270 2.03808 2.63040 2.04996 2.63572 2.04861 2.62760 2.04574 2.62506 2.04623 2.03769 1.88981 2.11957 1.90719 2.25623 1.79574 1.79434 1.89776 1.99278 1.88713 1.83556 1.92340 1.92654 1.77957 2.00283 1.91942 1.95743 1.91875 1.88410 1.84347 2.01805 1.88829 1.94713 1.89271 1.87072 1.82362 1.91602 1.94829 1.92872 1.97481 1.87275 1.84526 1.91565 1.94807 1.91845 1.96906 1.86775 1.97549 1.87027 1.85973 1.91739 1.93621 1.90191 2.01456 1.86181 1.91451 1.88436 1.91749 1.86430 1.90930 1.94317 1.96402 1.87863 1.87296 1.89256 1.97097 1.93806 1.90244 1.88095 1.88354 1.88529 2.09651 2.12505 2.06158 1.92827 2.14197 2.21283 2.12003 2.08775 2.07539 2.11937 2.08742 2.07634 2.07257 2.10688 2.10365 2.07212 2.10610 2.10494 1.99899 2.12567 2.15848 2.07987 2.08272 2.12057 -2.88672 1.35314 -0.79842 3.12539 0.00302 -1.11296 1.00354 3.03744 2.00520 -2.16149 -0.12759 -0.01561 3.14096 -3.13602 0.02055 0.01055 -3.14089 0.02051 -3.13681 -0.01958 3.13207 -2.71403 1.44902 -0.67886 -0.57274 -2.69288 1.46243 1.50361 -0.61653 -2.74441 2.29126 0.12924 -1.96809 0.21241 -1.94961 2.23624 -1.86184 2.25932 0.16199 1.14091 -0.94880 -3.05277 -3.07021 1.12327 -0.98070 -1.05028 -3.13999 1.03923 0.72809 -1.34043 2.86838 2.87932 0.81079 -1.26358 -1.30756 2.90710 0.83273 -3.06627 -0.99212 1.13679 1.19704 -3.01200 -0.88309 -0.91932 1.15483 -2.99944 -0.88848 1.22660 -2.98170 1.05748 -3.11063 -1.03574 -3.08549 -0.97041 1.10448 0.23547 -1.83282 2.38259 2.44152 0.37323 -1.69455 -1.78534 2.42956 0.36178 -1.33772 2.85233 0.83929 2.83865 0.74552 -1.26753 0.76915 -1.32399 2.94615 -0.60719 1.45923 -2.74093 1.45267 -2.76409 -0.68106 -2.73008 -0.66366 1.41936 -1.15874 1.99414 0.92200 -2.20831 2.94898 -0.18132 -3.13961 0.00917 -0.00889 3.13988 -3.13859 -0.00835 0.01407 -3.13888 -0.00495 -3.13286 3.12951 0.00160 -0.00523 3.13012 -3.13554 -0.00019 -3.11907 0.01429 0.00887 -3.14096 3.12405 -0.00930 -0.01131 3.13853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001043 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.162384e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 1.7709 1.4351 0.9709 1.3638 1.461 1.3411 1.3234 1.3296 1.3596 1.5712 1.5799 1.546 1.5411 1.534 1.5428 1.5512 1.5431 1.0923 1.5324 1.0951 1.0931 1.0937 1.0923 1.0889 1.0887 1.5118 1.0954 1.0913 1.0941 1.0943 1.0926 1.0908 1.0915 1.094 1.4001 1.3985 1.0785 1.3919 1.0848 1.3948 1.0841 1.3905 1.0826 1.3891 1.0828 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 108.282 121.443 109.2747 129.2713 102.8877 102.8078 108.7351 114.1795 108.1241 105.1719 110.2007 110.3798 101.9645 114.7524 109.9775 112.1501 109.9405 107.9465 105.6268 115.6275 108.1922 111.5612 108.4417 107.1814 104.4918 109.7785 111.6297 110.5033 113.1491 107.2979 105.7254 109.759 111.6171 109.9199 112.819 107.0121 113.1884 107.1599 106.5538 109.8587 110.9371 108.9689 115.4267 106.6747 109.6933 107.9669 109.8622 106.816 109.395 111.3356 112.5307 107.6374 107.3114 108.4354 112.9319 111.0439 109.0023 107.7691 107.9168 108.0167 120.1216 121.7561 118.1191 110.4813 122.7262 126.7861 121.4686 119.6196 118.9106 121.4308 119.6006 118.9655 118.7508 120.7142 120.5303 118.7252 120.6698 120.604 114.5344 121.7913 123.6718 119.1688 119.3318 121.4978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -165.4029 77.5183 -45.7542 179.0808 0.1841 -63.7815 57.4867 174.0182 114.8732 -123.8586 -7.3271 -0.8999 179.9617 -179.684 1.1776 0.5913 -179.9629 1.173 -179.7321 -1.1117 179.4543 -155.4928 83.0339 -38.8792 -32.8021 -154.2754 83.8115 86.1606 -35.3127 -157.2258 131.2793 7.4021 -112.7644 12.1654 -111.7118 128.1217 -106.6774 129.4454 9.2789 65.3701 -54.3642 -174.9101 -175.9089 64.3569 -56.189 -60.1758 -179.91 59.5441 41.7004 -76.815 164.3358 164.9551 46.4397 -72.4095 -74.9401 166.5445 47.6953 -175.6804 -56.8402 65.1377 68.5881 -172.5716 -50.5937 -52.6702 66.17 -171.8521 -50.9067 70.2797 -170.8393 60.5951 -178.2184 -59.3374 -176.7826 -55.5962 63.2848 13.4854 -105.0198 136.5073 139.8866 21.3814 -97.0915 -102.3006 139.1942 20.7213 -76.6479 163.4219 48.0832 162.6354 42.7052 -72.6335 44.0671 -75.863 168.7983 -34.7754 83.6227 -157.0308 83.2457 -158.3562 -39.0097 -156.4144 -38.0163 81.3303 -66.4131 114.237 52.8069 -126.543 168.9435 -10.4064 -179.8827 0.5236 -0.5095 179.8969 -179.8307 -0.4782 0.8069 -179.8406 -0.2845 -179.5024 179.3119 0.094 -0.3003 179.3447 -179.6568 -0.0118 -178.7102 0.8196 0.5091 -179.961 178.9962 -0.5329 -0.649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0616547916 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 6.559949 0.000000 5.920187 2.935976 0.000000 4.972697 2.848857 1.338192 0.000000 4.827747 4.796174 2.174264 2.237743 0.000000 7.103827 1.408760 2.492486 3.050984 4.511844 0.000000 8.623318 2.414981 3.840614 4.506111 5.934588 1.559244 0.000000 6.790594 2.509674 3.010341 3.650259 4.525072 1.570103 2.477926 0.000000 9.151455 3.619980 4.317992 5.259497 6.192974 2.400785 1.530201 2.432214 0.000000 8.245223 3.597808 4.245433 5.076735 5.808319 2.481333 2.404710 1.539875 1.521497 0.000000 7.119300 2.403248 1.446663 2.429031 3.585646 1.541114 2.533359 2.546241 3.111173 3.438828 0.000000 6.023824 2.827768 3.874158 4.059281 5.001944 2.626137 3.566678 1.532335 3.707416 2.541741 3.762094 0.000000 9.519837 3.201269 4.280068 4.947918 6.440623 2.599676 1.525741 3.844083 2.535770 3.788425 2.861645 5.001586 0.000000 8.983088 2.714709 5.006248 5.390780 7.039223 2.538177 1.533558 3.175196 2.506133 2.985875 3.856213 3.687392 2.470176 0.000000 4.520688 3.149785 3.651270 3.436730 4.238699 3.318448 4.619139 2.555441 4.949720 3.884388 4.071310 1.503445 5.885232 4.847571 0.000000 5.828403 4.180760 1.331350 2.178546 1.313436 3.582029 4.870335 3.652561 5.012945 4.778338 2.510214 4.477997 5.345531 6.109384 4.111721 0.000000 3.984411 4.199905 3.690621 3.580692 3.580206 4.106234 5.489245 3.177816 5.583554 4.451361 4.453654 2.507874 6.696257 5.973938 1.393748 3.677395 0.000000 3.988725 3.196054 4.182948 3.528820 4.729098 3.898109 5.185726 3.602235 5.841958 4.958841 4.659517 2.534136 6.308108 5.190480 1.391487 4.823614 2.387516 0.000000 2.700513 5.053502 4.242839 3.810796 3.486134 5.165175 6.642225 4.462086 6.858038 5.804382 5.293819 3.792959 7.731288 7.138640 2.424457 4.056127 1.384628 2.771682 0.000000 2.701896 4.248560 4.680873 3.760282 4.666275 5.000871 6.392905 4.778006 7.073856 6.207755 5.470183 3.812263 7.395748 6.492806 2.423784 5.126479 2.769414 1.387939 2.410104 0.000000 4.198921 4.068085 2.069096 1.310043 1.343826 4.177352 5.674214 4.441893 6.239994 5.885909 3.461547 4.703107 6.165809 6.591084 3.782523 2.069517 3.461239 3.903470 3.274706 3.740911 0.000000 1.735469 5.058048 4.693878 3.882944 4.070916 5.531132 7.020730 5.112906 7.501680 6.549458 5.737473 4.288664 8.029786 7.347210 2.785429 4.769075 2.386960 2.389202 1.385552 1.383837 3.414676 0.000000 6.452003 3.178801 2.564409 3.388093 3.730497 2.183720 3.253563 1.094543 2.996408 2.141934 2.487434 2.128527 4.424233 4.192512 2.664281 2.837451 2.774561 3.862861 3.993443 4.821768 3.922498 4.859079 0.000000 9.320017 4.104030 4.064217 5.192196 5.844935 2.749451 2.166778 2.852145 1.094517 2.161831 2.881939 4.314091 2.698740 3.453254 5.383564 4.577605 5.797367 6.345303 7.003204 7.468928 6.077539 7.742686 3.041396 0.000000 10.162073 4.472106 5.395069 6.321202 7.277557 3.388451 2.191062 3.398563 1.091732 2.195924 4.138622 4.502807 2.901147 2.694458 5.853422 6.082631 6.540514 6.718731 7.850046 8.002657 7.326451 8.487854 4.011838 1.754089 0.000000 8.556412 3.912360 5.109207 5.773117 6.658310 3.093520 2.826277 2.175911 2.156896 1.092834 4.313300 2.562921 4.274469 2.817252 4.053274 5.718869 4.803936 5.020110 6.175773 6.349288 6.613168 6.825988 2.974617 3.044760 2.430355 0.000000 8.509009 4.539502 4.639290 5.589649 5.915287 3.349040 3.370738 2.191794 2.190988 1.090482 4.003690 3.100063 4.622682 4.049789 4.312817 4.881957 4.575929 5.546700 5.921593 6.709017 6.217865 6.852720 2.308273 2.433130 2.700444 1.749686 0.000000 7.634645 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5301858 0.1734089 0.1554567 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= 642 642 642 642 642 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 2041.9945295308 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 -0.0575027685 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 2083.2019804756 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 -0.0641264306 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 2040.2699776742 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 -0.0581624057 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 2041.9254060139 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 -0.0577094797 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 2056.0624783113 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 -0.0594297865 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 2065.8837700333 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 -0.0608608288 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 2072.8015789574 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 -0.0614793706 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 2068.1399475996 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 -0.0604905730 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 2069.0324991898 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 -0.0608552170 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 2069.1907135221 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 -0.0609071957 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 2069.2920112569 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 -0.0609147459 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 2069.2541770978 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 -0.0609097939 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 2069.1878972367 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 -0.0609056324 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= 1.10D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.88D-07 NBFU= 622 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= 642 641 641 641 642 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.46183883047 -1360.71030101071 -0.248462180243 -1361.03976516722 -0.329464156515 -1361.05702335624 -0.017258189011 -1361.06812478313 -0.011101426895 -1361.06859063575 -0.000465852623 -1361.06864028090 -0.000049645144 -1361.06864322790 -0.000002946999 -1361.06864352779 -0.000000299896 -1361.06864356590 -0.000000038111 -1361.06864356825 -0.000000002349 -1361.06864356872 -0.000000000462 -1361.06864356853 0.000000000190 -1361.06864356867 -0.000000000141 -1361.06864357 14 1.356609719077e+03 -7.363525282710e+03 2.558358630802e+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. 2.55394346e+00 1.05168195e-01 1.32440290e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 0.014285684 -0.004018995 -0.002882630 0.004920655 0.004869420 -0.013218564 -0.011013872 -0.000686447 0.004619798 0.001453527 0.006239643 -0.017586444 0.012566687 -0.005285458 0.007885156 -0.005750045 -0.005034534 0.009323183 -0.003642935 -0.001013121 -0.001506519 0.003262204 0.000084223 0.004886726 -0.004900214 -0.001234868 0.004341923 -0.001313215 0.003253406 0.004565234 -0.007407752 -0.003560087 -0.000108244 -0.000165192 0.004349666 -0.000206925 -0.003079626 -0.003808942 -0.001955187 -0.001335519 0.006000070 -0.003162159 -0.001304880 0.001675682 0.000661267 -0.009994652 -0.003616938 0.013494527 -0.001404260 -0.000599699 0.004741489 -0.002293555 0.002883594 -0.003541289 0.002438372 -0.001086874 0.004551542 0.001391441 0.001359191 -0.005171253 0.016732933 -0.001109103 -0.007948923 -0.007011779 0.001644370 0.001370803 -0.000012606 -0.000110476 -0.001849772 0.000172501 -0.000777309 -0.000120949 -0.000932396 0.000787078 -0.000798250 0.000116386 0.000644952 -0.000698007 0.000288681 -0.000440745 0.001440038 0.001200903 0.001193464 -0.000975328 0.000288291 0.000962953 0.000211170 0.000124081 0.000056648 0.001349853 -0.000311354 -0.000963102 -0.001038976 -0.001505597 0.001243339 0.000093285 0.001264063 0.000128411 -0.001340224 0.000560026 -0.000808707 0.001175126 0.001147326 -0.000437705 0.000659605 0.001404064 -0.001087781 -0.001175388 -0.001861848 -0.000365228 0.000597881 0.001962141 -0.001109879 -0.000034281 -0.000642167 0.000321113 -0.000005795 -0.000757770 -0.000262869 0.000524842 -0.001009784 0.000025828 -0.000481283 0.001037978 -0.000530084 0.000208599 0.000878454 -0.000105742 -0.000805103 0.000154623 0.000331640 -0.000090555 0.017586444 0.004339153 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.07221730607 -1361.07222014990 -0.000002843822 -1361.07222016287 -0.000000012971 -1361.07222017929 -0.000000016424 -1361.07222017998 -0.000000000689 -1361.07222018041 -0.000000000427 -1361.07222018022 0.000000000189 -1361.07222018034 -0.000000000124 -1361.07222018 8 1.355976194623e+03 -7.326335449328e+03 2.540153876129e+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) PT159719.600S Mon Jul 26 15:55:11 2021 2.69352555e+00 1.04523468e-01 1.36475582e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0722202 7.272E-9 9.772E-6 -4.7412816,0.3794257,4.3618558,5.7008844,-6.7760288,-0.8684327 C01 [X(C17H22Cl1N3O1)] -2.674756 -0.0106715 1.4050374 0.000011435 -0.000002251 -0.000005237 0.000007713 0.000004360 0.000003173 -0.000010786 0.000011479 0.000036207 0.000012599 -0.000027344 0.000013536 -0.000000331 -0.000014039 -0.000008731 -0.000005966 -0.000033433 0.000004110 0.000010194 0.000015159 0.000000758 0.000010568 0.000028035 0.000019517 0.000004020 -0.000003927 0.000004944 0.000001117 -0.000004515 -0.000026656 -0.000005613 0.000008295 0.000003810 -0.000012865 -0.000005274 -0.000010975 -0.000008082 -0.000014402 -0.000001695 -0.000006310 0.000003305 0.000005999 0.000003976 -0.000001660 -0.000003676 -0.000002985 0.000008761 -0.000026353 0.000001101 0.000006034 -0.000008101 0.000003087 0.000001207 -0.000002998 0.000009938 0.000001083 -0.000004004 0.000007350 -0.000000450 -0.000007708 0.000006600 0.000026749 0.000005775 -0.000033328 0.000007815 0.000003682 0.000002187 -0.000000986 -0.000000655 0.000000502 -0.000002790 -0.000000128 0.000003150 0.000001553 -0.000000922 -0.000000938 0.000011406 -0.000011370 0.000000646 0.000003742 -0.000006519 0.000000252 -0.000001713 0.000006097 -0.000000213 0.000002004 0.000006416 -0.000001614 -0.000000589 -0.000008407 -0.000005981 0.000003535 -0.000007363 0.000001744 -0.000005254 0.000002889 -0.000002587 -0.000005491 0.000005422 0.000003120 -0.000004833 0.000006433 0.000009257 -0.000000978 0.000007502 0.000000547 -0.000009943 -0.000000127 0.000001608 -0.000008038 0.000000158 -0.000017980 -0.000006248 0.000008389 0.000002614 0.000010091 0.000007267 -0.000002455 0.000003892 -0.000002782 -0.000001448 -0.000005292 -0.000004068 0.000000632 0.000004502 -0.000004150 -0.000002892 -0.000005693 -0.000004018 0.000006414 0.000002137 0.000004558 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-CIBELES2-322 PAULAPLA Optimization metconazole_cis CONF1 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_cis CONF1 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_cis/water/CONF1/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 1.7709 1.4351 0.9709 1.3638 1.461 1.3411 1.3234 1.3296 1.3596 1.5712 1.5799 1.546 1.5411 1.534 1.5428 1.5512 1.5431 1.0923 1.5324 1.0951 1.0931 1.0937 1.0923 1.0889 1.0887 1.5118 1.0954 1.0913 1.0941 1.0943 1.0926 1.0908 1.0915 1.094 1.4001 1.3985 1.0785 1.3919 1.0848 1.3948 1.0841 1.3905 1.0826 1.3891 1.0828 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 108.282 121.443 109.2747 129.2713 102.8877 102.8078 108.7351 114.1795 108.1241 105.1719 110.2007 110.3798 101.9645 114.7524 109.9775 112.1501 109.9405 107.9465 105.6268 115.6275 108.1922 111.5612 108.4417 107.1814 104.4918 109.7785 111.6297 110.5033 113.1491 107.2979 105.7254 109.759 111.6171 109.9199 112.819 107.0121 113.1884 107.1599 106.5538 109.8587 110.9371 108.9689 115.4267 106.6747 109.6933 107.9669 109.8622 106.816 109.395 111.3356 112.5307 107.6374 107.3114 108.4354 112.9319 111.0439 109.0023 107.7691 107.9168 108.0167 120.1216 121.7561 118.1191 110.4813 122.7262 126.7861 121.4686 119.6196 118.9106 121.4308 119.6006 118.9655 118.7508 120.7142 120.5303 118.7252 120.6698 120.604 114.5344 121.7913 123.6718 119.1688 119.3318 121.4978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -165.4029 77.5183 -45.7542 179.0808 0.1841 -63.7815 57.4867 174.0182 114.8732 -123.8586 -7.3271 -0.8999 179.9617 -179.684 1.1776 0.5913 -179.9629 1.173 -179.7321 -1.1117 179.4543 -155.4928 83.0339 -38.8792 -32.8021 -154.2754 83.8115 86.1606 -35.3127 -157.2258 131.2793 7.4021 -112.7644 12.1654 -111.7118 128.1217 -106.6774 129.4454 9.2789 65.3701 -54.3642 -174.9101 -175.9089 64.3569 -56.189 -60.1758 -179.91 59.5441 41.7004 -76.815 164.3358 164.9551 46.4397 -72.4095 -74.9401 166.5445 47.6953 -175.6804 -56.8402 65.1377 68.5881 -172.5716 -50.5937 -52.6702 66.17 -171.8521 -50.9067 70.2797 -170.8393 60.5951 -178.2184 -59.3374 -176.7826 -55.5962 63.2848 13.4854 -105.0198 136.5073 139.8866 21.3814 -97.0915 -102.3006 139.1942 20.7213 -76.6479 163.4219 48.0832 162.6354 42.7052 -72.6335 44.0671 -75.863 168.7983 -34.7754 83.6227 -157.0308 83.2457 -158.3562 -39.0097 -156.4144 -38.0163 81.3303 -66.4131 114.237 52.8069 -126.543 168.9435 -10.4064 -179.8827 0.5236 -0.5095 179.8969 -179.8307 -0.4782 0.8069 -179.8406 -0.2845 -179.5024 179.3119 0.094 -0.3003 179.3447 -179.6568 -0.0118 -178.7102 0.8196 0.5091 -179.961 178.9962 -0.5329 -0.649 179.8219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00215 0.00346 0.00373 0.00433 0.00481 0.00566 0.00673 0.00980 0.01093 0.01694 0.01716 0.01752 0.01930 0.01990 0.02191 0.02220 0.02275 0.02438 0.02624 0.02744 0.02869 0.02930 0.03719 0.03876 0.03929 0.04046 0.04220 0.04285 0.04387 0.04455 0.04515 0.04536 0.04597 0.04705 0.04774 0.05092 0.05221 0.05562 0.05574 0.05960 0.06212 0.06348 0.06664 0.07198 0.07373 0.08002 0.08114 0.08492 0.08722 0.09335 0.10435 0.11095 0.11195 0.11387 0.11797 0.11803 0.11974 0.12176 0.12487 0.12658 0.13424 0.13783 0.14574 0.14830 0.14963 0.15137 0.15999 0.17679 0.17981 0.18685 0.18756 0.19089 0.19299 0.19829 0.20455 0.21884 0.22359 0.23031 0.23750 0.24031 0.24623 0.24798 0.25448 0.25753 0.26681 0.27084 0.27381 0.28590 0.29370 0.31044 0.31652 0.32514 0.32689 0.32802 0.32969 0.33073 0.33160 0.33321 0.33423 0.33467 0.33697 0.33816 0.34065 0.34082 0.34470 0.34723 0.35004 0.35144 0.35468 0.35801 0.36008 0.36139 0.37251 0.37443 0.38105 0.40792 0.40841 0.41843 0.43515 0.46105 0.46217 0.48331 0.50097 0.50284 0.56019 0.75271 Angle between quadratic step and forces= 71.50 degrees. 1 2 0.00035669 0.00000008 0.00000004 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 3.34648 2.71201 1.83466 2.57728 2.76098 2.53433 2.50080 2.51252 2.56927 2.96918 2.98555 2.92145 2.91232 2.89889 2.91552 2.93126 2.91605 2.06411 2.89578 2.06946 2.06564 2.06672 2.06418 2.05765 2.05744 2.85685 2.07006 2.06226 2.06760 2.06793 2.06465 2.06126 2.06273 2.06732 2.64575 2.64270 2.03808 2.63040 2.04996 2.63573 2.04862 2.62761 2.04574 2.62507 2.04624 2.03768 1.88988 2.11958 1.90720 2.25621 1.79573 1.79434 1.89779 1.99281 1.88712 1.83560 1.92336 1.92649 1.77962 2.00281 1.91947 1.95739 1.91882 1.88402 1.84353 2.01808 1.88831 1.94711 1.89266 1.87067 1.82373 1.91600 1.94831 1.92865 1.97482 1.87270 1.84526 1.91566 1.94809 1.91846 1.96906 1.86771 1.97551 1.87029 1.85971 1.91740 1.93622 1.90187 2.01458 1.86182 1.91451 1.88438 1.91746 1.86429 1.90930 1.94317 1.96403 1.87863 1.87294 1.89255 1.97103 1.93808 1.90245 1.88093 1.88350 1.88525 2.09652 2.12505 2.06157 1.92826 2.14198 2.21284 2.12003 2.08776 2.07538 2.11937 2.08742 2.07634 2.07259 2.10686 2.10365 2.07214 2.10609 2.10494 1.99900 2.12566 2.15848 2.07989 2.08273 2.12054 -2.88682 1.35295 -0.79856 3.12555 0.00321 -1.11320 1.00333 3.03719 2.00492 -2.16174 -0.12788 -0.01571 3.14092 -3.13608 0.02055 0.01032 -3.14095 0.02047 -3.13692 -0.01940 3.13207 -2.71386 1.44922 -0.67857 -0.57251 -2.69261 1.46279 1.50379 -0.61632 -2.74411 2.29126 0.12919 -1.96811 0.21233 -1.94974 2.23614 -1.86187 2.25925 0.16195 1.14092 -0.94883 -3.05276 -3.07019 1.12324 -0.98068 -1.05027 -3.14002 1.03924 0.72781 -1.34068 2.86820 2.87901 0.81053 -1.26378 -1.30795 2.90675 0.83244 -3.06620 -0.99205 1.13687 1.19709 -3.01194 -0.88303 -0.91927 1.15488 -2.99938 -0.88849 1.22661 -2.98171 1.05758 -3.11050 -1.03563 -3.08544 -0.97034 1.10453 0.23536 -1.83294 2.38250 2.44148 0.37318 -1.69457 -1.78548 2.42940 0.36166 -1.33776 2.85225 0.83921 2.83852 0.74535 -1.26769 0.76912 -1.32406 2.94609 -0.60695 1.45949 -2.74070 1.45291 -2.76384 -0.68085 -2.72995 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-0.00006 0.00007 0.00000 0.00001 -0.00001 -0.00004 -0.00007 -0.00001 0.00001 0.00005 0.00008 3.34657 2.71202 1.83466 2.57731 2.76101 2.53426 2.50078 2.51253 2.56926 2.96912 2.98562 2.92136 2.91228 2.89892 2.91550 2.93120 2.91598 2.06412 2.89575 2.06947 2.06564 2.06674 2.06417 2.05765 2.05744 2.85687 2.07006 2.06227 2.06759 2.06792 2.06466 2.06128 2.06273 2.06730 2.64574 2.64270 2.03808 2.63040 2.04996 2.63573 2.04862 2.62758 2.04574 2.62505 2.04623 2.03769 1.88979 2.11955 1.90716 2.25628 1.79577 1.79434 1.89777 1.99274 1.88715 1.83556 1.92343 1.92651 1.77958 2.00281 1.91945 1.95742 1.91876 1.88410 1.84347 2.01802 1.88826 1.94716 1.89270 1.87075 1.82361 1.91601 1.94831 1.92872 1.97482 1.87273 1.84526 1.91565 1.94808 1.91844 1.96907 1.86773 1.97546 1.87029 1.85973 1.91741 1.93623 1.90187 2.01457 1.86181 1.91454 1.88436 1.91748 1.86427 1.90931 1.94317 1.96401 1.87862 1.87296 1.89255 1.97098 1.93805 1.90244 1.88095 1.88355 1.88528 2.09651 2.12504 2.06158 1.92829 2.14197 2.21282 2.12003 2.08774 2.07539 2.11937 2.08741 2.07635 2.07255 2.10689 2.10366 2.07211 2.10611 2.10495 1.99897 2.12569 2.15848 2.07985 2.08271 2.12060 -2.88635 1.35351 -0.79800 3.12574 0.00305 -1.11295 1.00357 3.03744 2.00559 -2.16107 -0.12721 -0.01564 3.14087 -3.13640 0.02011 0.01053 -3.14082 0.02053 -3.13674 -0.01958 3.13198 -2.71391 1.44915 -0.67871 -0.57266 -2.69279 1.46253 1.50367 -0.61646 -2.74432 2.29113 0.12909 -1.96824 0.21228 -1.94976 2.23609 -1.86199 2.25915 0.16182 1.14073 -0.94900 -3.05295 -3.07034 1.12312 -0.98083 -1.05041 -3.14014 1.03910 0.72809 -1.34042 2.86840 2.87928 0.81077 -1.26359 -1.30760 2.90707 0.83271 -3.06629 -0.99213 1.13676 1.19702 -3.01201 -0.88312 -0.91933 1.15483 -2.99947 -0.88837 1.22670 -2.98160 1.05762 -3.11049 -1.03561 -3.08535 -0.97028 1.10460 0.23559 -1.83269 2.38274 2.44162 0.37334 -1.69442 -1.78519 2.42971 0.36196 -1.33787 2.85218 0.83916 2.83850 0.74537 -1.26766 0.76897 -1.32416 2.94600 -0.60726 1.45916 -2.74102 1.45259 -2.76418 -0.68117 -2.73019 -0.66377 1.41924 -1.15854 1.99441 0.92220 -2.20803 2.94914 -0.18109 -3.13952 0.00924 -0.00888 3.13988 -3.13867 -0.00844 0.01407 -3.13889 -0.00497 -3.13285 3.12951 0.00162 -0.00524 3.13009 -3.13554 -0.00020 -3.11907 0.01429 0.00884 -3.14098 3.12406 -0.00929 -0.01128 3.13856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001454 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.512250e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 1.7709 1.4351 0.9709 1.3638 1.461 1.3411 1.3234 1.3296 1.3596 1.5712 1.5799 1.546 1.5411 1.534 1.5428 1.5512 1.5431 1.0923 1.5324 1.0951 1.0931 1.0937 1.0923 1.0889 1.0887 1.5118 1.0954 1.0913 1.0941 1.0943 1.0926 1.0908 1.0915 1.094 1.4001 1.3985 1.0785 1.3919 1.0848 1.3948 1.0841 1.3905 1.0826 1.3891 1.0828 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 108.282 121.443 109.2747 129.2713 102.8877 102.8078 108.7351 114.1795 108.1241 105.1719 110.2007 110.3798 101.9645 114.7524 109.9775 112.1501 109.9405 107.9465 105.6268 115.6275 108.1922 111.5612 108.4417 107.1814 104.4918 109.7785 111.6297 110.5033 113.1491 107.2979 105.7254 109.759 111.6171 109.9199 112.819 107.0121 113.1884 107.1599 106.5538 109.8587 110.9371 108.9689 115.4267 106.6747 109.6933 107.9669 109.8622 106.816 109.395 111.3356 112.5307 107.6374 107.3114 108.4354 112.9319 111.0439 109.0023 107.7691 107.9168 108.0167 120.1216 121.7561 118.1191 110.4813 122.7262 126.7861 121.4686 119.6196 118.9106 121.4308 119.6006 118.9655 118.7508 120.7142 120.5303 118.7252 120.6698 120.604 114.5344 121.7913 123.6718 119.1688 119.3318 121.4978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -165.4029 77.5183 -45.7542 179.0808 0.1841 -63.7815 57.4867 174.0182 114.8732 -123.8586 -7.3271 -0.8999 179.9617 -179.684 1.1776 0.5913 -179.9629 1.173 -179.7321 -1.1117 179.4543 -155.4928 83.0339 -38.8792 -32.8021 -154.2754 83.8115 86.1606 -35.3127 -157.2258 131.2793 7.4021 -112.7644 12.1654 -111.7118 128.1217 -106.6774 129.4454 9.2789 65.3701 -54.3642 -174.9101 -175.9089 64.3569 -56.189 -60.1758 -179.91 59.5441 41.7004 -76.815 164.3358 164.9551 46.4397 -72.4095 -74.9401 166.5445 47.6953 -175.6804 -56.8402 65.1377 68.5881 -172.5716 -50.5937 -52.6702 66.17 -171.8521 -50.9067 70.2797 -170.8393 60.5951 -178.2184 -59.3374 -176.7826 -55.5962 63.2848 13.4854 -105.0198 136.5073 139.8866 21.3814 -97.0915 -102.3006 139.1942 20.7213 -76.6479 163.4219 48.0832 162.6354 42.7052 -72.6335 44.0671 -75.863 168.7983 -34.7754 83.6227 -157.0308 83.2457 -158.3562 -39.0097 -156.4144 -38.0163 81.3303 -66.4131 114.237 52.8069 -126.543 168.9435 -10.4064 -179.8827 0.5236 -0.5095 179.8969 -179.8307 -0.4782 0.8069 -179.8406 -0.2845 -179.5024 179.3119 0.094 -0.3003 179.3447 -179.6568 -0.0118 -178.7102 0.8196 0.5091 -179.961 178.9962 -0.5329 -0.649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2069.1878972367 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 -0.0609056324 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.610334 0.000000 6.043111 2.954702 0.000000 5.074582 2.888000 1.363837 0.000000 4.959387 4.818290 2.194114 2.257002 0.000000 7.195428 1.435136 2.510666 3.106047 4.533613 0.000000 8.716201 2.444765 3.876165 4.571516 5.976371 1.571220 0.000000 6.867482 2.532400 3.025759 3.702489 4.520351 1.579886 2.502820 0.000000 9.261693 3.657778 4.367864 5.340099 6.240251 2.418219 1.541131 2.458191 0.000000 8.328934 3.634715 4.267856 5.138272 5.809457 2.494469 2.430063 1.551154 1.532378 0.000000 7.234631 2.414533 1.461050 2.464473 3.620420 1.545963 2.556616 2.566547 3.156501 3.464958 0.000000 6.074092 2.841669 3.901099 4.117809 5.002492 2.643126 3.586658 1.543106 3.727196 2.558617 3.789184 0.000000 9.628748 3.237493 4.316486 5.010142 6.496908 2.615403 1.534024 3.872236 2.551673 3.815249 2.880108 5.029777 0.000000 9.031675 2.726046 5.035151 5.443814 7.069627 2.550580 1.542826 3.203131 2.525311 3.031944 3.874951 3.698913 2.488385 0.000000 4.562475 3.166470 3.702636 3.507379 4.259994 3.356133 4.657419 2.582611 4.994131 3.915996 4.121542 1.511778 5.933613 4.862475 0.000000 5.962170 4.193445 1.341107 2.205935 1.329568 3.585704 4.895736 3.633442 5.044680 4.763789 2.532556 4.470699 5.384188 6.127750 4.134286 0.000000 4.024667 4.224500 3.751717 3.646015 3.596970 4.155089 5.546698 3.214783 5.652758 4.495508 4.521604 2.523895 6.763592 6.007834 1.400070 3.709769 0.000000 4.027733 3.207528 4.249723 3.614689 4.785736 3.938266 5.217060 3.631365 5.880100 4.990175 4.712704 2.542939 6.352592 5.186508 1.398457 4.874817 2.400304 0.000000 2.733066 5.082825 4.327466 3.886523 3.544585 5.226578 6.710684 4.508675 6.941220 5.858318 5.379410 3.814410 7.812953 7.174820 2.435654 4.129865 1.391948 2.786216 0.000000 2.734193 4.264412 4.766276 3.851763 4.752817 5.052989 6.437609 4.818058 7.129776 6.251093 5.539953 3.829264 7.454820 6.495894 2.436253 5.207971 2.786057 1.394767 2.425165 0.000000 4.312532 4.107001 2.101537 1.323366 1.359602 4.227604 5.739643 4.477812 6.316227 5.931047 3.506510 4.743760 6.237097 6.643153 3.835796 2.101839 3.504401 3.984859 3.339570 3.839892 0.000000 1.770879 5.076352 4.781527 3.964542 4.157570 5.586008 7.075625 5.153107 7.570596 6.595403 5.815557 4.303437 8.099816 7.362675 2.791764 4.856378 2.394337 2.395292 1.390472 1.389129 3.503442 0.000000 6.531761 3.183699 2.561929 3.415682 3.705055 2.183264 3.279944 1.092278 3.040714 2.161271 2.501340 2.137764 4.451414 4.219355 2.688889 2.799635 2.816518 3.889326 4.045827 4.861573 3.934807 4.902319 0.000000 9.477999 4.152937 4.137571 5.292935 5.925496 2.776338 2.171762 2.894789 1.095113 2.173252 2.945415 4.356752 2.695033 3.466372 5.460038 4.641719 5.905323 6.416948 7.131078 7.564125 6.180844 7.856009 3.112809 0.000000 10.252017 4.495510 5.448279 6.398947 7.329506 3.399226 2.193591 3.415625 1.093091 2.204546 4.187919 4.502194 2.922543 2.693349 5.876432 6.122803 6.594735 6.729212 7.917486 8.031762 7.401844 8.535458 4.055813 1.762381 0.000000 8.607681 3.954048 5.130935 5.833980 6.649611 3.113173 2.861792 2.179261 2.164775 1.093660 4.342319 2.560863 4.317742 2.881558 4.060259 5.698295 4.817452 5.028861 6.196621 6.366286 6.652303 6.841041 2.980644 3.050837 2.426923 0.000000 8.602973 4.571704 4.645537 5.637838 5.896017 3.353834 3.389654 2.201735 2.199918 1.092316 4.016109 3.131184 4.636877 4.098721 4.355480 4.845523 4.630507 5.589889 5.985697 6.764177 6.247911 6.909782 2.328605 2.436083 2.722221 1.757349 0.000000 7.718504 2.619515 2.063743 2.711782 4.159928 2.172393 2.821327 3.515233 3.725529 4.322226 1.088863 4.643280 2.593129 4.054135 4.918156 3.207376 5.410912 5.275470 6.149673 6.026245 3.858619 6.408821 3.576137 3.504913 4.637061 5.127102 4.959764 0.000000 7.954431 3.365796 2.055841 3.319979 3.904594 2.185935 2.770925 2.806582 2.862991 3.311051 1.088750 4.246082 3.002254 4.264505 4.743405 2.623543 4.970299 5.540454 5.902222 6.392310 4.141616 6.531633 2.547159 2.301569 3.858123 4.325861 3.630251 1.772484 0.000000 6.493564 3.906475 4.715246 5.044933 5.593581 3.528597 4.262961 2.133353 4.043186 2.617253 4.619149 1.095429 5.766529 4.322392 2.122996 5.067058 2.746067 3.265136 4.076240 4.449323 5.519348 4.751662 2.531399 4.671255 4.685327 2.418095 2.886783 5.550471 4.887825 0.000000 6.537755 2.652079 4.515026 4.591819 5.829905 2.803408 3.451047 2.169580 3.845731 2.899455 4.195751 1.091301 4.883171 3.116949 2.144174 5.293457 3.412162 2.631264 4.573775 4.021423 5.383910 4.794179 3.039210 4.666794 4.464786 2.588391 3.692461 4.877043 4.761487 1.755729 0.000000 10.628953 4.127155 5.391946 6.095472 7.563653 3.544998 2.159877 4.630889 2.858238 4.261861 3.943512 5.732040 1.094125 2.648060 6.776192 6.420408 7.662957 7.198133 8.771521 8.363276 7.325500 9.064317 5.288770 3.085427 2.806016 4.601004 5.056441 3.670441 3.944483 6.370574 5.475241 0.000000 9.392350 3.003595 4.342273 4.767719 6.517192 2.862189 2.184545 4.339282 3.504026 4.584708 3.050676 5.318046 1.094301 2.789390 6.025458 5.545176 6.926340 6.211013 7.848020 7.215777 6.055850 7.955642 4.929083 3.695421 3.930222 5.028549 5.479990 2.453286 3.472895 6.187349 5.075490 1.766395 0.000000 9.790614 3.793744 4.064978 4.947202 6.157858 2.942527 2.198037 4.118159 2.765283 4.069466 2.651833 5.463260 1.092567 3.464215 6.280666 4.973387 6.915774 6.814651 7.923891 7.832920 6.073861 8.318958 4.446879 2.453127 3.232665 4.780258 4.696308 2.319915 2.469015 6.163445 5.515503 1.761316 1.774084 0.000000 8.580158 2.851324 5.216708 5.553521 7.070258 2.755378 2.209416 2.899680 2.809994 2.742593 4.259671 3.000433 3.467352 1.090773 4.258952 6.217569 5.457321 4.623866 6.662572 5.993325 6.649897 6.867871 3.988074 3.854361 3.009144 2.283617 3.793074 4.645664 4.672867 3.498457 2.276040 3.688429 3.780426 4.352738 0.000000 8.905680 2.529674 5.181358 5.352143 7.226802 2.883048 2.186604 3.828574 3.484323 3.983346 4.103949 4.150674 2.698784 1.091549 5.071291 6.398489 6.302271 5.106137 7.335514 6.326433 6.611591 7.323940 4.814724 4.314490 3.717517 3.860157 5.069003 4.058195 4.696931 4.924892 3.448288 2.912775 2.551767 3.751614 1.762948 0.000000 10.109213 3.799122 5.956110 6.461921 8.022362 3.492802 2.162458 4.043997 2.742100 3.492852 4.691617 4.598361 2.732668 1.093976 5.863285 7.004179 6.980405 6.233615 8.193398 7.561421 7.665545 8.425957 5.032176 3.672229 2.460277 3.224937 4.459393 4.811432 4.910716 5.067721 4.009875 2.434337 3.180740 3.700909 1.766567 1.768315 0.000000 5.756382 0.970863 2.488988 2.066898 4.100808 1.968844 3.279610 2.837186 4.365361 4.186813 2.459579 2.994388 3.978452 3.690895 2.841947 3.692008 3.746285 2.736679 4.403861 3.572249 3.242252 4.307543 3.209332 4.721574 5.291663 4.590743 5.001850 2.685963 3.501000 4.082653 3.018379 4.947680 3.673994 4.363201 3.732886 3.467725 4.766486 0.000000 6.828019 4.826426 2.127358 3.233317 2.155992 3.934370 5.027998 3.804384 4.872234 4.635633 2.857859 4.835751 5.492202 6.373947 4.736265 1.078505 4.234245 5.664926 4.791118 6.101496 3.158772 5.695701 2.858781 4.292315 5.897179 5.650843 4.510122 3.603255 2.510311 5.269276 5.719941 6.450972 5.835814 4.943761 6.484381 6.793035 7.141596 4.487763 0.000000 4.871587 4.686403 3.859771 4.107526 3.649930 4.277022 5.557593 3.093364 5.374448 4.139892 4.546694 2.719453 6.796700 6.166455 2.153660 3.567239 1.084791 3.387114 2.138753 3.870801 3.933574 3.374338 2.458586 5.517076 6.293863 4.556309 4.030235 5.545638 4.757020 2.651562 3.762178 7.658306 7.116892 6.842436 5.630509 6.626084 7.054455 4.330964 3.818470 0.000000 4.875321 2.908946 4.692909 4.058212 5.579471 3.894026 4.955350 3.829968 5.794677 5.052553 4.881932 2.751061 6.047686 4.648020 2.151422 5.531803 3.386584 1.084082 3.870264 2.141290 4.680231 3.374754 4.347729 6.458562 6.544013 4.948094 5.811041 5.308215 5.774615 3.550420 2.392082 6.805868 5.819793 6.659645 4.085875 4.419198 5.669364 2.658132 6.316060 4.288933 0.000000 2.869937 6.004838 4.812507 4.479186 3.565937 6.007907 7.493475 5.225533 7.594487 6.495787 5.977647 4.679440 8.559591 8.076489 3.416813 4.315726 2.156094 3.868768 1.082561 3.404395 3.671429 2.152833 4.588284 7.669250 8.582888 6.907569 6.467697 6.772748 6.374153 4.811126 5.528506 9.533841 8.643529 8.562935 7.585440 8.293361 9.073332 5.309973 4.856669 2.469381 4.952803 0.000000 2.873812 4.744145 5.499384 4.427357 5.522329 5.738897 7.056092 5.693408 7.897525 7.114273 6.232771 4.700061 7.973820 6.984059 3.417124 6.039604 3.868870 2.158388 3.405345 1.082821 4.456631 2.152613 5.824585 8.371998 8.768404 7.174697 7.707559 6.574215 7.163392 5.363778 4.705594 8.860030 7.605431 8.413742 6.520756 6.659489 8.041960 4.055831 6.992137 4.953599 2.472166 4.296995 0.000000 3.564912 4.730814 3.140911 2.101799 2.153345 5.087053 6.612677 5.327144 7.276995 6.831439 4.491131 5.354741 7.111451 7.381122 4.226822 3.144093 3.864941 4.082685 3.325058 3.571745 1.078295 3.144251 4.848283 7.207350 8.352930 7.470214 7.176699 4.747445 5.193505 6.124339 5.922670 8.196283 6.826108 7.015030 7.335910 7.246090 8.436053 3.788052 4.172556 4.463754 4.797677 3.609976 4.008298 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5301858 0.1734089 0.1554567 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= 1.10D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.88D-07 NBFU= 622 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= 642 641 641 641 642 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07222018025 -1361.07222018 1 1.355976194435e+03 -7.326335448115e+03 2.540153875105e+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. 13603 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= 840000000 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= 2.50D+02 6.42D+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= 3.78D+01 9.32D-01. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 2.40D-01 4.03D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.25D-03 2.33D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.70D-06 2.13D-04. 112 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 7.84D-09 9.77D-06. 36 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 1.15D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 1.24D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 811 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.021 -32.001 277.518 14.720 27.383 323.705 393.680 -34.672 283.741 15.439 35.905 345.341 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT138970.800S Mon Jul 26 18:20:04 2021 2.69352600e+00 1.04523059e-01 1.36475485e+00 3.90020554e+02 -3.20005352e+01 2.77518104e+02 1.47196896e+01 2.73828155e+01 3.23705454e+02 -11.0295 -7.4086 -0.0016 0.0009 0.0012 7.0989 25.6035 43.1879 53.4508 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7762 43.1268 53.3892 83.6636 89.4940 92.5234 117.2470 125.9437 180.0037 207.3490 223.9380 228.3171 259.9858 269.8037 287.9137 295.9244 314.3564 331.6272 348.0135 360.9927 382.9037 388.1940 413.1680 417.4679 439.6247 447.1104 472.9376 506.5149 518.7879 554.9554 592.2736 615.2408 643.3329 653.1632 662.0131 683.5301 692.8736 728.6530 749.5152 803.8149 819.8727 835.3209 848.1920 875.0986 881.6802 904.8119 910.0587 915.2488 928.9376 939.5534 960.1232 964.3540 983.0313 984.3672 991.0948 1007.6076 1023.0762 1025.6517 1029.5576 1042.7086 1071.1776 1091.6391 1106.8262 1121.2133 1133.6692 1140.5233 1148.1006 1190.7251 1200.8458 1211.0735 1221.0995 1226.9963 1237.9091 1242.1186 1260.9700 1269.1993 1294.4547 1309.7531 1319.4937 1330.5682 1336.0024 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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 26-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_cis/water/CONF1/o #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_cis CONF1 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 2069.1878972367 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 -0.0609056324 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.610334 0.000000 6.043111 2.954702 0.000000 5.074582 2.888000 1.363837 0.000000 4.959387 4.818290 2.194114 2.257002 0.000000 7.195428 1.435136 2.510666 3.106047 4.533613 0.000000 8.716201 2.444765 3.876165 4.571516 5.976371 1.571220 0.000000 6.867482 2.532400 3.025759 3.702489 4.520351 1.579886 2.502820 0.000000 9.261693 3.657778 4.367864 5.340099 6.240251 2.418219 1.541131 2.458191 0.000000 8.328934 3.634715 4.267856 5.138272 5.809457 2.494469 2.430063 1.551154 1.532378 0.000000 7.234631 2.414533 1.461050 2.464473 3.620420 1.545963 2.556616 2.566547 3.156501 3.464958 0.000000 6.074092 2.841669 3.901099 4.117809 5.002492 2.643126 3.586658 1.543106 3.727196 2.558617 3.789184 0.000000 9.628748 3.237493 4.316486 5.010142 6.496908 2.615403 1.534024 3.872236 2.551673 3.815249 2.880108 5.029777 0.000000 9.031675 2.726046 5.035151 5.443814 7.069627 2.550580 1.542826 3.203131 2.525311 3.031944 3.874951 3.698913 2.488385 0.000000 4.562475 3.166470 3.702636 3.507379 4.259994 3.356133 4.657419 2.582611 4.994131 3.915996 4.121542 1.511778 5.933613 4.862475 0.000000 5.962170 4.193445 1.341107 2.205935 1.329568 3.585704 4.895736 3.633442 5.044680 4.763789 2.532556 4.470699 5.384188 6.127750 4.134286 0.000000 4.024667 4.224500 3.751717 3.646015 3.596970 4.155089 5.546698 3.214783 5.652758 4.495508 4.521604 2.523895 6.763592 6.007834 1.400070 3.709769 0.000000 4.027733 3.207528 4.249723 3.614689 4.785736 3.938266 5.217060 3.631365 5.880100 4.990175 4.712704 2.542939 6.352592 5.186508 1.398457 4.874817 2.400304 0.000000 2.733066 5.082825 4.327466 3.886523 3.544585 5.226578 6.710684 4.508675 6.941220 5.858318 5.379410 3.814410 7.812953 7.174820 2.435654 4.129865 1.391948 2.786216 0.000000 2.734193 4.264412 4.766276 3.851763 4.752817 5.052989 6.437609 4.818058 7.129776 6.251093 5.539953 3.829264 7.454820 6.495894 2.436253 5.207971 2.786057 1.394767 2.425165 0.000000 4.312532 4.107001 2.101537 1.323366 1.359602 4.227604 5.739643 4.477812 6.316227 5.931047 3.506510 4.743760 6.237097 6.643153 3.835796 2.101839 3.504401 3.984859 3.339570 3.839892 0.000000 1.770879 5.076352 4.781527 3.964542 4.157570 5.586008 7.075625 5.153107 7.570596 6.595403 5.815557 4.303437 8.099816 7.362675 2.791764 4.856378 2.394337 2.395292 1.390472 1.389129 3.503442 0.000000 6.531761 3.183699 2.561929 3.415682 3.705055 2.183264 3.279944 1.092278 3.040714 2.161271 2.501340 2.137764 4.451414 4.219355 2.688889 2.799635 2.816518 3.889326 4.045827 4.861573 3.934807 4.902319 0.000000 9.477999 4.152937 4.137571 5.292935 5.925496 2.776338 2.171762 2.894789 1.095113 2.173252 2.945415 4.356752 2.695033 3.466372 5.460038 4.641719 5.905323 6.416948 7.131078 7.564125 6.180844 7.856009 3.112809 0.000000 10.252017 4.495510 5.448279 6.398947 7.329506 3.399226 2.193591 3.415625 1.093091 2.204546 4.187919 4.502194 2.922543 2.693349 5.876432 6.122803 6.594735 6.729212 7.917486 8.031762 7.401844 8.535458 4.055813 1.762381 0.000000 8.607681 3.954048 5.130935 5.833980 6.649611 3.113173 2.861792 2.179261 2.164775 1.093660 4.342319 2.560863 4.317742 2.881558 4.060259 5.698295 4.817452 5.028861 6.196621 6.366286 6.652303 6.841041 2.980644 3.050837 2.426923 0.000000 8.602973 4.571704 4.645537 5.637838 5.896017 3.353834 3.389654 2.201735 2.199918 1.092316 4.016109 3.131184 4.636877 4.098721 4.355480 4.845523 4.630507 5.589889 5.985697 6.764177 6.247911 6.909782 2.328605 2.436083 2.722221 1.757349 0.000000 7.718504 2.619515 2.063743 2.711782 4.159928 2.172393 2.821327 3.515233 3.725529 4.322226 1.088863 4.643280 2.593129 4.054135 4.918156 3.207376 5.410912 5.275470 6.149673 6.026245 3.858619 6.408821 3.576137 3.504913 4.637061 5.127102 4.959764 0.000000 7.954431 3.365796 2.055841 3.319979 3.904594 2.185935 2.770925 2.806582 2.862991 3.311051 1.088750 4.246082 3.002254 4.264505 4.743405 2.623543 4.970299 5.540454 5.902222 6.392310 4.141616 6.531633 2.547159 2.301569 3.858123 4.325861 3.630251 1.772484 0.000000 6.493564 3.906475 4.715246 5.044933 5.593581 3.528597 4.262961 2.133353 4.043186 2.617253 4.619149 1.095429 5.766529 4.322392 2.122996 5.067058 2.746067 3.265136 4.076240 4.449323 5.519348 4.751662 2.531399 4.671255 4.685327 2.418095 2.886783 5.550471 4.887825 0.000000 6.537755 2.652079 4.515026 4.591819 5.829905 2.803408 3.451047 2.169580 3.845731 2.899455 4.195751 1.091301 4.883171 3.116949 2.144174 5.293457 3.412162 2.631264 4.573775 4.021423 5.383910 4.794179 3.039210 4.666794 4.464786 2.588391 3.692461 4.877043 4.761487 1.755729 0.000000 10.628953 4.127155 5.391946 6.095472 7.563653 3.544998 2.159877 4.630889 2.858238 4.261861 3.943512 5.732040 1.094125 2.648060 6.776192 6.420408 7.662957 7.198133 8.771521 8.363276 7.325500 9.064317 5.288770 3.085427 2.806016 4.601004 5.056441 3.670441 3.944483 6.370574 5.475241 0.000000 9.392350 3.003595 4.342273 4.767719 6.517192 2.862189 2.184545 4.339282 3.504026 4.584708 3.050676 5.318046 1.094301 2.789390 6.025458 5.545176 6.926340 6.211013 7.848020 7.215777 6.055850 7.955642 4.929083 3.695421 3.930222 5.028549 5.479990 2.453286 3.472895 6.187349 5.075490 1.766395 0.000000 9.790614 3.793744 4.064978 4.947202 6.157858 2.942527 2.198037 4.118159 2.765283 4.069466 2.651833 5.463260 1.092567 3.464215 6.280666 4.973387 6.915774 6.814651 7.923891 7.832920 6.073861 8.318958 4.446879 2.453127 3.232665 4.780258 4.696308 2.319915 2.469015 6.163445 5.515503 1.761316 1.774084 0.000000 8.580158 2.851324 5.216708 5.553521 7.070258 2.755378 2.209416 2.899680 2.809994 2.742593 4.259671 3.000433 3.467352 1.090773 4.258952 6.217569 5.457321 4.623866 6.662572 5.993325 6.649897 6.867871 3.988074 3.854361 3.009144 2.283617 3.793074 4.645664 4.672867 3.498457 2.276040 3.688429 3.780426 4.352738 0.000000 8.905680 2.529674 5.181358 5.352143 7.226802 2.883048 2.186604 3.828574 3.484323 3.983346 4.103949 4.150674 2.698784 1.091549 5.071291 6.398489 6.302271 5.106137 7.335514 6.326433 6.611591 7.323940 4.814724 4.314490 3.717517 3.860157 5.069003 4.058195 4.696931 4.924892 3.448288 2.912775 2.551767 3.751614 1.762948 0.000000 10.109213 3.799122 5.956110 6.461921 8.022362 3.492802 2.162458 4.043997 2.742100 3.492852 4.691617 4.598361 2.732668 1.093976 5.863285 7.004179 6.980405 6.233615 8.193398 7.561421 7.665545 8.425957 5.032176 3.672229 2.460277 3.224937 4.459393 4.811432 4.910716 5.067721 4.009875 2.434337 3.180740 3.700909 1.766567 1.768315 0.000000 5.756382 0.970863 2.488988 2.066898 4.100808 1.968844 3.279610 2.837186 4.365361 4.186813 2.459579 2.994388 3.978452 3.690895 2.841947 3.692008 3.746285 2.736679 4.403861 3.572249 3.242252 4.307543 3.209332 4.721574 5.291663 4.590743 5.001850 2.685963 3.501000 4.082653 3.018379 4.947680 3.673994 4.363201 3.732886 3.467725 4.766486 0.000000 6.828019 4.826426 2.127358 3.233317 2.155992 3.934370 5.027998 3.804384 4.872234 4.635633 2.857859 4.835751 5.492202 6.373947 4.736265 1.078505 4.234245 5.664926 4.791118 6.101496 3.158772 5.695701 2.858781 4.292315 5.897179 5.650843 4.510122 3.603255 2.510311 5.269276 5.719941 6.450972 5.835814 4.943761 6.484381 6.793035 7.141596 4.487763 0.000000 4.871587 4.686403 3.859771 4.107526 3.649930 4.277022 5.557593 3.093364 5.374448 4.139892 4.546694 2.719453 6.796700 6.166455 2.153660 3.567239 1.084791 3.387114 2.138753 3.870801 3.933574 3.374338 2.458586 5.517076 6.293863 4.556309 4.030235 5.545638 4.757020 2.651562 3.762178 7.658306 7.116892 6.842436 5.630509 6.626084 7.054455 4.330964 3.818470 0.000000 4.875321 2.908946 4.692909 4.058212 5.579471 3.894026 4.955350 3.829968 5.794677 5.052553 4.881932 2.751061 6.047686 4.648020 2.151422 5.531803 3.386584 1.084082 3.870264 2.141290 4.680231 3.374754 4.347729 6.458562 6.544013 4.948094 5.811041 5.308215 5.774615 3.550420 2.392082 6.805868 5.819793 6.659645 4.085875 4.419198 5.669364 2.658132 6.316060 4.288933 0.000000 2.869937 6.004838 4.812507 4.479186 3.565937 6.007907 7.493475 5.225533 7.594487 6.495787 5.977647 4.679440 8.559591 8.076489 3.416813 4.315726 2.156094 3.868768 1.082561 3.404395 3.671429 2.152833 4.588284 7.669250 8.582888 6.907569 6.467697 6.772748 6.374153 4.811126 5.528506 9.533841 8.643529 8.562935 7.585440 8.293361 9.073332 5.309973 4.856669 2.469381 4.952803 0.000000 2.873812 4.744145 5.499384 4.427357 5.522329 5.738897 7.056092 5.693408 7.897525 7.114273 6.232771 4.700061 7.973820 6.984059 3.417124 6.039604 3.868870 2.158388 3.405345 1.082821 4.456631 2.152613 5.824585 8.371998 8.768404 7.174697 7.707559 6.574215 7.163392 5.363778 4.705594 8.860030 7.605431 8.413742 6.520756 6.659489 8.041960 4.055831 6.992137 4.953599 2.472166 4.296995 0.000000 3.564912 4.730814 3.140911 2.101799 2.153345 5.087053 6.612677 5.327144 7.276995 6.831439 4.491131 5.354741 7.111451 7.381122 4.226822 3.144093 3.864941 4.082685 3.325058 3.571745 1.078295 3.144251 4.848283 7.207350 8.352930 7.470214 7.176699 4.747445 5.193505 6.124339 5.922670 8.196283 6.826108 7.015030 7.335910 7.246090 8.436053 3.788052 4.172556 4.463754 4.797677 3.609976 4.008298 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5301858 0.1734089 0.1554567 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= 1.10D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.88D-07 NBFU= 622 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= 642 641 641 641 642 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07222018031 -1361.07222018 1 1.355976195277e+03 -7.326335447760e+03 2.540153873908e+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. PT1077S Mon Jul 26 18:21:15 2021 GINC-CIBELES2-322 PAULAPLA 26-Jul-2021 0 Wavefunction metconazole_cis CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0722202 RMSD=5.295e-09 Dipole=-2.6747554,-0.0106719,1.4050383 Quadrupole=-4.7412817,0.3794269,4.3618548,5.7008807,-6.7760277,-0.8684359 PG=C01 [X(C17H22Cl1N3O1)] 0 5.0550339294 0.3952860356 -0.5691557856 0 -1.484741212 0.2399704655 -1.5198019666 0 -0.4589868719 -1.9701665574 0.1515402475 0 0.4715725434 -1.7675724705 -0.8247102944 0 1.4480884102 -2.6109478265 1.0270970903 0 -2.1152626413 -0.1348153713 -0.2862727692 0 -3.6560971441 0.1509288134 -0.399907637 0 -1.6317057997 0.697342259 0.9666139662 0 -4.0588020763 0.3237310394 1.0776079234 0 -2.9258348058 1.1547144844 1.6891923207 0 -1.867513562 -1.6437142403 -0.0585744771 0 -0.7030050797 1.8902839999 0.6574517824 0 -4.4644472462 -0.952423892 -1.0944679862 0 -3.8927052415 1.4682928955 -1.1672937749 0 0.7304051242 1.5312638278 0.3382124688 0 0.1450946668 -2.4598452169 1.2441832525 0 1.5511845725 0.9721736072 1.3250938789 0 1.2804048595 1.7539434489 -0.9281197476 0 2.8754934815 0.6333299798 1.0625877578 0 2.6028002613 1.416863704 -1.216257952 0 1.5957299876 -2.1595666249 -0.2468628654 0 3.382031144 0.8540876512 -0.2133812335 0 -1.0838112577 0.0256948907 1.6312736107 0 -4.1201611071 -0.6564846523 1.5620503817 0 -5.0395083106 0.7965120442 1.1752863719 0 -3.0991829191 2.2177634011 1.4995377946 0 -2.847142898 1.0318918009 2.7717246723 0 -2.2021268398 -2.2087019521 -0.9271622745 0 -2.4025004767 -1.9974016053 0.8212379085 0 -0.7014139577 2.5266926692 1.5490492916 0 -1.1258730683 2.4848658269 -0.1540860708 0 -5.5056833254 -0.6316530222 -1.1946819872 0 -4.081383485 -1.1539248676 -2.0995324488 0 -4.4654227278 -1.8884765664 -0.5309908112 0 -3.3084003554 2.30068566 -0.7729630329 0 -3.6425779261 1.3567504279 -2.2239271703 0 -4.9509098667 1.7365951544 -1.0965751781 0 -0.593785543 -0.1454074575 -1.5358089053 0 -0.3909239684 -2.6991067549 2.1489549093 0 1.1500243402 0.7906100271 2.316495471 0 0.667105726 2.1881857742 -1.7094850365 0 3.4969528822 0.1942607983 1.8326171616 0 3.0129683882 1.585017665 -2.2041789283 0 2.5417557353 -2.1255034775 -0.7631910916 Gaussian 16 26-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_cis/water/CONF1/o #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_cis CONF1 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 2069.1878972367 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 -0.0609056324 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.610334 0.000000 6.043111 2.954702 0.000000 5.074582 2.888000 1.363837 0.000000 4.959387 4.818290 2.194114 2.257002 0.000000 7.195428 1.435136 2.510666 3.106047 4.533613 0.000000 8.716201 2.444765 3.876165 4.571516 5.976371 1.571220 0.000000 6.867482 2.532400 3.025759 3.702489 4.520351 1.579886 2.502820 0.000000 9.261693 3.657778 4.367864 5.340099 6.240251 2.418219 1.541131 2.458191 0.000000 8.328934 3.634715 4.267856 5.138272 5.809457 2.494469 2.430063 1.551154 1.532378 0.000000 7.234631 2.414533 1.461050 2.464473 3.620420 1.545963 2.556616 2.566547 3.156501 3.464958 0.000000 6.074092 2.841669 3.901099 4.117809 5.002492 2.643126 3.586658 1.543106 3.727196 2.558617 3.789184 0.000000 9.628748 3.237493 4.316486 5.010142 6.496908 2.615403 1.534024 3.872236 2.551673 3.815249 2.880108 5.029777 0.000000 9.031675 2.726046 5.035151 5.443814 7.069627 2.550580 1.542826 3.203131 2.525311 3.031944 3.874951 3.698913 2.488385 0.000000 4.562475 3.166470 3.702636 3.507379 4.259994 3.356133 4.657419 2.582611 4.994131 3.915996 4.121542 1.511778 5.933613 4.862475 0.000000 5.962170 4.193445 1.341107 2.205935 1.329568 3.585704 4.895736 3.633442 5.044680 4.763789 2.532556 4.470699 5.384188 6.127750 4.134286 0.000000 4.024667 4.224500 3.751717 3.646015 3.596970 4.155089 5.546698 3.214783 5.652758 4.495508 4.521604 2.523895 6.763592 6.007834 1.400070 3.709769 0.000000 4.027733 3.207528 4.249723 3.614689 4.785736 3.938266 5.217060 3.631365 5.880100 4.990175 4.712704 2.542939 6.352592 5.186508 1.398457 4.874817 2.400304 0.000000 2.733066 5.082825 4.327466 3.886523 3.544585 5.226578 6.710684 4.508675 6.941220 5.858318 5.379410 3.814410 7.812953 7.174820 2.435654 4.129865 1.391948 2.786216 0.000000 2.734193 4.264412 4.766276 3.851763 4.752817 5.052989 6.437609 4.818058 7.129776 6.251093 5.539953 3.829264 7.454820 6.495894 2.436253 5.207971 2.786057 1.394767 2.425165 0.000000 4.312532 4.107001 2.101537 1.323366 1.359602 4.227604 5.739643 4.477812 6.316227 5.931047 3.506510 4.743760 6.237097 6.643153 3.835796 2.101839 3.504401 3.984859 3.339570 3.839892 0.000000 1.770879 5.076352 4.781527 3.964542 4.157570 5.586008 7.075625 5.153107 7.570596 6.595403 5.815557 4.303437 8.099816 7.362675 2.791764 4.856378 2.394337 2.395292 1.390472 1.389129 3.503442 0.000000 6.531761 3.183699 2.561929 3.415682 3.705055 2.183264 3.279944 1.092278 3.040714 2.161271 2.501340 2.137764 4.451414 4.219355 2.688889 2.799635 2.816518 3.889326 4.045827 4.861573 3.934807 4.902319 0.000000 9.477999 4.152937 4.137571 5.292935 5.925496 2.776338 2.171762 2.894789 1.095113 2.173252 2.945415 4.356752 2.695033 3.466372 5.460038 4.641719 5.905323 6.416948 7.131078 7.564125 6.180844 7.856009 3.112809 0.000000 10.252017 4.495510 5.448279 6.398947 7.329506 3.399226 2.193591 3.415625 1.093091 2.204546 4.187919 4.502194 2.922543 2.693349 5.876432 6.122803 6.594735 6.729212 7.917486 8.031762 7.401844 8.535458 4.055813 1.762381 0.000000 8.607681 3.954048 5.130935 5.833980 6.649611 3.113173 2.861792 2.179261 2.164775 1.093660 4.342319 2.560863 4.317742 2.881558 4.060259 5.698295 4.817452 5.028861 6.196621 6.366286 6.652303 6.841041 2.980644 3.050837 2.426923 0.000000 8.602973 4.571704 4.645537 5.637838 5.896017 3.353834 3.389654 2.201735 2.199918 1.092316 4.016109 3.131184 4.636877 4.098721 4.355480 4.845523 4.630507 5.589889 5.985697 6.764177 6.247911 6.909782 2.328605 2.436083 2.722221 1.757349 0.000000 7.718504 2.619515 2.063743 2.711782 4.159928 2.172393 2.821327 3.515233 3.725529 4.322226 1.088863 4.643280 2.593129 4.054135 4.918156 3.207376 5.410912 5.275470 6.149673 6.026245 3.858619 6.408821 3.576137 3.504913 4.637061 5.127102 4.959764 0.000000 7.954431 3.365796 2.055841 3.319979 3.904594 2.185935 2.770925 2.806582 2.862991 3.311051 1.088750 4.246082 3.002254 4.264505 4.743405 2.623543 4.970299 5.540454 5.902222 6.392310 4.141616 6.531633 2.547159 2.301569 3.858123 4.325861 3.630251 1.772484 0.000000 6.493564 3.906475 4.715246 5.044933 5.593581 3.528597 4.262961 2.133353 4.043186 2.617253 4.619149 1.095429 5.766529 4.322392 2.122996 5.067058 2.746067 3.265136 4.076240 4.449323 5.519348 4.751662 2.531399 4.671255 4.685327 2.418095 2.886783 5.550471 4.887825 0.000000 6.537755 2.652079 4.515026 4.591819 5.829905 2.803408 3.451047 2.169580 3.845731 2.899455 4.195751 1.091301 4.883171 3.116949 2.144174 5.293457 3.412162 2.631264 4.573775 4.021423 5.383910 4.794179 3.039210 4.666794 4.464786 2.588391 3.692461 4.877043 4.761487 1.755729 0.000000 10.628953 4.127155 5.391946 6.095472 7.563653 3.544998 2.159877 4.630889 2.858238 4.261861 3.943512 5.732040 1.094125 2.648060 6.776192 6.420408 7.662957 7.198133 8.771521 8.363276 7.325500 9.064317 5.288770 3.085427 2.806016 4.601004 5.056441 3.670441 3.944483 6.370574 5.475241 0.000000 9.392350 3.003595 4.342273 4.767719 6.517192 2.862189 2.184545 4.339282 3.504026 4.584708 3.050676 5.318046 1.094301 2.789390 6.025458 5.545176 6.926340 6.211013 7.848020 7.215777 6.055850 7.955642 4.929083 3.695421 3.930222 5.028549 5.479990 2.453286 3.472895 6.187349 5.075490 1.766395 0.000000 9.790614 3.793744 4.064978 4.947202 6.157858 2.942527 2.198037 4.118159 2.765283 4.069466 2.651833 5.463260 1.092567 3.464215 6.280666 4.973387 6.915774 6.814651 7.923891 7.832920 6.073861 8.318958 4.446879 2.453127 3.232665 4.780258 4.696308 2.319915 2.469015 6.163445 5.515503 1.761316 1.774084 0.000000 8.580158 2.851324 5.216708 5.553521 7.070258 2.755378 2.209416 2.899680 2.809994 2.742593 4.259671 3.000433 3.467352 1.090773 4.258952 6.217569 5.457321 4.623866 6.662572 5.993325 6.649897 6.867871 3.988074 3.854361 3.009144 2.283617 3.793074 4.645664 4.672867 3.498457 2.276040 3.688429 3.780426 4.352738 0.000000 8.905680 2.529674 5.181358 5.352143 7.226802 2.883048 2.186604 3.828574 3.484323 3.983346 4.103949 4.150674 2.698784 1.091549 5.071291 6.398489 6.302271 5.106137 7.335514 6.326433 6.611591 7.323940 4.814724 4.314490 3.717517 3.860157 5.069003 4.058195 4.696931 4.924892 3.448288 2.912775 2.551767 3.751614 1.762948 0.000000 10.109213 3.799122 5.956110 6.461921 8.022362 3.492802 2.162458 4.043997 2.742100 3.492852 4.691617 4.598361 2.732668 1.093976 5.863285 7.004179 6.980405 6.233615 8.193398 7.561421 7.665545 8.425957 5.032176 3.672229 2.460277 3.224937 4.459393 4.811432 4.910716 5.067721 4.009875 2.434337 3.180740 3.700909 1.766567 1.768315 0.000000 5.756382 0.970863 2.488988 2.066898 4.100808 1.968844 3.279610 2.837186 4.365361 4.186813 2.459579 2.994388 3.978452 3.690895 2.841947 3.692008 3.746285 2.736679 4.403861 3.572249 3.242252 4.307543 3.209332 4.721574 5.291663 4.590743 5.001850 2.685963 3.501000 4.082653 3.018379 4.947680 3.673994 4.363201 3.732886 3.467725 4.766486 0.000000 6.828019 4.826426 2.127358 3.233317 2.155992 3.934370 5.027998 3.804384 4.872234 4.635633 2.857859 4.835751 5.492202 6.373947 4.736265 1.078505 4.234245 5.664926 4.791118 6.101496 3.158772 5.695701 2.858781 4.292315 5.897179 5.650843 4.510122 3.603255 2.510311 5.269276 5.719941 6.450972 5.835814 4.943761 6.484381 6.793035 7.141596 4.487763 0.000000 4.871587 4.686403 3.859771 4.107526 3.649930 4.277022 5.557593 3.093364 5.374448 4.139892 4.546694 2.719453 6.796700 6.166455 2.153660 3.567239 1.084791 3.387114 2.138753 3.870801 3.933574 3.374338 2.458586 5.517076 6.293863 4.556309 4.030235 5.545638 4.757020 2.651562 3.762178 7.658306 7.116892 6.842436 5.630509 6.626084 7.054455 4.330964 3.818470 0.000000 4.875321 2.908946 4.692909 4.058212 5.579471 3.894026 4.955350 3.829968 5.794677 5.052553 4.881932 2.751061 6.047686 4.648020 2.151422 5.531803 3.386584 1.084082 3.870264 2.141290 4.680231 3.374754 4.347729 6.458562 6.544013 4.948094 5.811041 5.308215 5.774615 3.550420 2.392082 6.805868 5.819793 6.659645 4.085875 4.419198 5.669364 2.658132 6.316060 4.288933 0.000000 2.869937 6.004838 4.812507 4.479186 3.565937 6.007907 7.493475 5.225533 7.594487 6.495787 5.977647 4.679440 8.559591 8.076489 3.416813 4.315726 2.156094 3.868768 1.082561 3.404395 3.671429 2.152833 4.588284 7.669250 8.582888 6.907569 6.467697 6.772748 6.374153 4.811126 5.528506 9.533841 8.643529 8.562935 7.585440 8.293361 9.073332 5.309973 4.856669 2.469381 4.952803 0.000000 2.873812 4.744145 5.499384 4.427357 5.522329 5.738897 7.056092 5.693408 7.897525 7.114273 6.232771 4.700061 7.973820 6.984059 3.417124 6.039604 3.868870 2.158388 3.405345 1.082821 4.456631 2.152613 5.824585 8.371998 8.768404 7.174697 7.707559 6.574215 7.163392 5.363778 4.705594 8.860030 7.605431 8.413742 6.520756 6.659489 8.041960 4.055831 6.992137 4.953599 2.472166 4.296995 0.000000 3.564912 4.730814 3.140911 2.101799 2.153345 5.087053 6.612677 5.327144 7.276995 6.831439 4.491131 5.354741 7.111451 7.381122 4.226822 3.144093 3.864941 4.082685 3.325058 3.571745 1.078295 3.144251 4.848283 7.207350 8.352930 7.470214 7.176699 4.747445 5.193505 6.124339 5.922670 8.196283 6.826108 7.015030 7.335910 7.246090 8.436053 3.788052 4.172556 4.463754 4.797677 3.609976 4.008298 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5301858 0.1734089 0.1554567 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= 1.10D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.88D-07 NBFU= 622 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= 642 641 641 641 642 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07222018031 -1361.07222018 1 1.355976195277e+03 -7.326335447760e+03 2.540153873908e+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 5.0480 245.61 0.0081 0.000 84 86 -0.13512 84 87 0.32218 85 86 0.57497 85 87 0.19418 -1360.88671034 2 Singlet-A 5.5322 224.12 0.1775 0.000 84 86 -0.24697 85 86 -0.23179 85 87 0.60612 3 Singlet-A 5.5969 221.52 0.0069 0.000 85 86 0.11722 85 88 0.68024 4 Singlet-A 5.7671 214.98 0.0022 0.000 85 89 0.55645 85 90 0.34882 85 91 0.18418 5 Singlet-A 5.9401 208.73 0.0137 0.000 83 86 0.68920 6 Singlet-A 6.0349 205.44 0.0049 0.000 83 87 0.65986 84 86 0.19976 84 88 0.11602 7 Singlet-A 6.0735 204.14 0.0030 0.000 85 89 -0.30568 85 90 0.58101 85 91 -0.20612 8 Singlet-A 6.1055 203.07 0.0413 0.000 83 87 -0.19779 84 86 0.27730 84 87 0.18143 84 88 0.54696 9 Singlet-A 6.1946 200.15 0.0790 0.000 82 86 -0.38454 82 87 -0.12311 83 88 0.18289 84 86 -0.11558 84 87 0.41158 84 88 -0.11312 85 86 -0.21265 85 87 -0.10551 10 Singlet-A 6.2501 198.37 0.0133 0.000 82 86 0.43331 82 88 0.10953 83 88 0.50521 84 87 0.10397 PT52510.300S Mon Jul 26 19:16:05 2021 GINC-CIBELES2-322 PAULAPLA 26-Jul-2021 0 Electronic spectrum metconazole_cis CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0722202 RMSD=5.039e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 5.0550339294 0.3952860356 -0.5691557856 0 -1.484741212 0.2399704655 -1.5198019666 0 -0.4589868719 -1.9701665574 0.1515402475 0 0.4715725434 -1.7675724705 -0.8247102944 0 1.4480884102 -2.6109478265 1.0270970903 0 -2.1152626413 -0.1348153713 -0.2862727692 0 -3.6560971441 0.1509288134 -0.399907637 0 -1.6317057997 0.697342259 0.9666139662 0 -4.0588020763 0.3237310394 1.0776079234 0 -2.9258348058 1.1547144844 1.6891923207 0 -1.867513562 -1.6437142403 -0.0585744771 0 -0.7030050797 1.8902839999 0.6574517824 0 -4.4644472462 -0.952423892 -1.0944679862 0 -3.8927052415 1.4682928955 -1.1672937749 0 0.7304051242 1.5312638278 0.3382124688 0 0.1450946668 -2.4598452169 1.2441832525 0 1.5511845725 0.9721736072 1.3250938789 0 1.2804048595 1.7539434489 -0.9281197476 0 2.8754934815 0.6333299798 1.0625877578 0 2.6028002613 1.416863704 -1.216257952 0 1.5957299876 -2.1595666249 -0.2468628654 0 3.382031144 0.8540876512 -0.2133812335 0 -1.0838112577 0.0256948907 1.6312736107 0 -4.1201611071 -0.6564846523 1.5620503817 0 -5.0395083106 0.7965120442 1.1752863719 0 -3.0991829191 2.2177634011 1.4995377946 0 -2.847142898 1.0318918009 2.7717246723 0 -2.2021268398 -2.2087019521 -0.9271622745 0 -2.4025004767 -1.9974016053 0.8212379085 0 -0.7014139577 2.5266926692 1.5490492916 0 -1.1258730683 2.4848658269 -0.1540860708 0 -5.5056833254 -0.6316530222 -1.1946819872 0 -4.081383485 -1.1539248676 -2.0995324488 0 -4.4654227278 -1.8884765664 -0.5309908112 0 -3.3084003554 2.30068566 -0.7729630329 0 -3.6425779261 1.3567504279 -2.2239271703 0 -4.9509098667 1.7365951544 -1.0965751781 0 -0.593785543 -0.1454074575 -1.5358089053 0 -0.3909239684 -2.6991067549 2.1489549093 0 1.1500243402 0.7906100271 2.316495471 0 0.667105726 2.1881857742 -1.7094850365 0 3.4969528822 0.1942607983 1.8326171616 0 3.0129683882 1.585017665 -2.2041789283 0 2.5417557353 -2.1255034775 -0.7631910916 Gaussian 16 26-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_cis/water/CONF1/o #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_cis CONF1 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 2069.1878972367 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 -0.0609056324 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.610334 0.000000 6.043111 2.954702 0.000000 5.074582 2.888000 1.363837 0.000000 4.959387 4.818290 2.194114 2.257002 0.000000 7.195428 1.435136 2.510666 3.106047 4.533613 0.000000 8.716201 2.444765 3.876165 4.571516 5.976371 1.571220 0.000000 6.867482 2.532400 3.025759 3.702489 4.520351 1.579886 2.502820 0.000000 9.261693 3.657778 4.367864 5.340099 6.240251 2.418219 1.541131 2.458191 0.000000 8.328934 3.634715 4.267856 5.138272 5.809457 2.494469 2.430063 1.551154 1.532378 0.000000 7.234631 2.414533 1.461050 2.464473 3.620420 1.545963 2.556616 2.566547 3.156501 3.464958 0.000000 6.074092 2.841669 3.901099 4.117809 5.002492 2.643126 3.586658 1.543106 3.727196 2.558617 3.789184 0.000000 9.628748 3.237493 4.316486 5.010142 6.496908 2.615403 1.534024 3.872236 2.551673 3.815249 2.880108 5.029777 0.000000 9.031675 2.726046 5.035151 5.443814 7.069627 2.550580 1.542826 3.203131 2.525311 3.031944 3.874951 3.698913 2.488385 0.000000 4.562475 3.166470 3.702636 3.507379 4.259994 3.356133 4.657419 2.582611 4.994131 3.915996 4.121542 1.511778 5.933613 4.862475 0.000000 5.962170 4.193445 1.341107 2.205935 1.329568 3.585704 4.895736 3.633442 5.044680 4.763789 2.532556 4.470699 5.384188 6.127750 4.134286 0.000000 4.024667 4.224500 3.751717 3.646015 3.596970 4.155089 5.546698 3.214783 5.652758 4.495508 4.521604 2.523895 6.763592 6.007834 1.400070 3.709769 0.000000 4.027733 3.207528 4.249723 3.614689 4.785736 3.938266 5.217060 3.631365 5.880100 4.990175 4.712704 2.542939 6.352592 5.186508 1.398457 4.874817 2.400304 0.000000 2.733066 5.082825 4.327466 3.886523 3.544585 5.226578 6.710684 4.508675 6.941220 5.858318 5.379410 3.814410 7.812953 7.174820 2.435654 4.129865 1.391948 2.786216 0.000000 2.734193 4.264412 4.766276 3.851763 4.752817 5.052989 6.437609 4.818058 7.129776 6.251093 5.539953 3.829264 7.454820 6.495894 2.436253 5.207971 2.786057 1.394767 2.425165 0.000000 4.312532 4.107001 2.101537 1.323366 1.359602 4.227604 5.739643 4.477812 6.316227 5.931047 3.506510 4.743760 6.237097 6.643153 3.835796 2.101839 3.504401 3.984859 3.339570 3.839892 0.000000 1.770879 5.076352 4.781527 3.964542 4.157570 5.586008 7.075625 5.153107 7.570596 6.595403 5.815557 4.303437 8.099816 7.362675 2.791764 4.856378 2.394337 2.395292 1.390472 1.389129 3.503442 0.000000 6.531761 3.183699 2.561929 3.415682 3.705055 2.183264 3.279944 1.092278 3.040714 2.161271 2.501340 2.137764 4.451414 4.219355 2.688889 2.799635 2.816518 3.889326 4.045827 4.861573 3.934807 4.902319 0.000000 9.477999 4.152937 4.137571 5.292935 5.925496 2.776338 2.171762 2.894789 1.095113 2.173252 2.945415 4.356752 2.695033 3.466372 5.460038 4.641719 5.905323 6.416948 7.131078 7.564125 6.180844 7.856009 3.112809 0.000000 10.252017 4.495510 5.448279 6.398947 7.329506 3.399226 2.193591 3.415625 1.093091 2.204546 4.187919 4.502194 2.922543 2.693349 5.876432 6.122803 6.594735 6.729212 7.917486 8.031762 7.401844 8.535458 4.055813 1.762381 0.000000 8.607681 3.954048 5.130935 5.833980 6.649611 3.113173 2.861792 2.179261 2.164775 1.093660 4.342319 2.560863 4.317742 2.881558 4.060259 5.698295 4.817452 5.028861 6.196621 6.366286 6.652303 6.841041 2.980644 3.050837 2.426923 0.000000 8.602973 4.571704 4.645537 5.637838 5.896017 3.353834 3.389654 2.201735 2.199918 1.092316 4.016109 3.131184 4.636877 4.098721 4.355480 4.845523 4.630507 5.589889 5.985697 6.764177 6.247911 6.909782 2.328605 2.436083 2.722221 1.757349 0.000000 7.718504 2.619515 2.063743 2.711782 4.159928 2.172393 2.821327 3.515233 3.725529 4.322226 1.088863 4.643280 2.593129 4.054135 4.918156 3.207376 5.410912 5.275470 6.149673 6.026245 3.858619 6.408821 3.576137 3.504913 4.637061 5.127102 4.959764 0.000000 7.954431 3.365796 2.055841 3.319979 3.904594 2.185935 2.770925 2.806582 2.862991 3.311051 1.088750 4.246082 3.002254 4.264505 4.743405 2.623543 4.970299 5.540454 5.902222 6.392310 4.141616 6.531633 2.547159 2.301569 3.858123 4.325861 3.630251 1.772484 0.000000 6.493564 3.906475 4.715246 5.044933 5.593581 3.528597 4.262961 2.133353 4.043186 2.617253 4.619149 1.095429 5.766529 4.322392 2.122996 5.067058 2.746067 3.265136 4.076240 4.449323 5.519348 4.751662 2.531399 4.671255 4.685327 2.418095 2.886783 5.550471 4.887825 0.000000 6.537755 2.652079 4.515026 4.591819 5.829905 2.803408 3.451047 2.169580 3.845731 2.899455 4.195751 1.091301 4.883171 3.116949 2.144174 5.293457 3.412162 2.631264 4.573775 4.021423 5.383910 4.794179 3.039210 4.666794 4.464786 2.588391 3.692461 4.877043 4.761487 1.755729 0.000000 10.628953 4.127155 5.391946 6.095472 7.563653 3.544998 2.159877 4.630889 2.858238 4.261861 3.943512 5.732040 1.094125 2.648060 6.776192 6.420408 7.662957 7.198133 8.771521 8.363276 7.325500 9.064317 5.288770 3.085427 2.806016 4.601004 5.056441 3.670441 3.944483 6.370574 5.475241 0.000000 9.392350 3.003595 4.342273 4.767719 6.517192 2.862189 2.184545 4.339282 3.504026 4.584708 3.050676 5.318046 1.094301 2.789390 6.025458 5.545176 6.926340 6.211013 7.848020 7.215777 6.055850 7.955642 4.929083 3.695421 3.930222 5.028549 5.479990 2.453286 3.472895 6.187349 5.075490 1.766395 0.000000 9.790614 3.793744 4.064978 4.947202 6.157858 2.942527 2.198037 4.118159 2.765283 4.069466 2.651833 5.463260 1.092567 3.464215 6.280666 4.973387 6.915774 6.814651 7.923891 7.832920 6.073861 8.318958 4.446879 2.453127 3.232665 4.780258 4.696308 2.319915 2.469015 6.163445 5.515503 1.761316 1.774084 0.000000 8.580158 2.851324 5.216708 5.553521 7.070258 2.755378 2.209416 2.899680 2.809994 2.742593 4.259671 3.000433 3.467352 1.090773 4.258952 6.217569 5.457321 4.623866 6.662572 5.993325 6.649897 6.867871 3.988074 3.854361 3.009144 2.283617 3.793074 4.645664 4.672867 3.498457 2.276040 3.688429 3.780426 4.352738 0.000000 8.905680 2.529674 5.181358 5.352143 7.226802 2.883048 2.186604 3.828574 3.484323 3.983346 4.103949 4.150674 2.698784 1.091549 5.071291 6.398489 6.302271 5.106137 7.335514 6.326433 6.611591 7.323940 4.814724 4.314490 3.717517 3.860157 5.069003 4.058195 4.696931 4.924892 3.448288 2.912775 2.551767 3.751614 1.762948 0.000000 10.109213 3.799122 5.956110 6.461921 8.022362 3.492802 2.162458 4.043997 2.742100 3.492852 4.691617 4.598361 2.732668 1.093976 5.863285 7.004179 6.980405 6.233615 8.193398 7.561421 7.665545 8.425957 5.032176 3.672229 2.460277 3.224937 4.459393 4.811432 4.910716 5.067721 4.009875 2.434337 3.180740 3.700909 1.766567 1.768315 0.000000 5.756382 0.970863 2.488988 2.066898 4.100808 1.968844 3.279610 2.837186 4.365361 4.186813 2.459579 2.994388 3.978452 3.690895 2.841947 3.692008 3.746285 2.736679 4.403861 3.572249 3.242252 4.307543 3.209332 4.721574 5.291663 4.590743 5.001850 2.685963 3.501000 4.082653 3.018379 4.947680 3.673994 4.363201 3.732886 3.467725 4.766486 0.000000 6.828019 4.826426 2.127358 3.233317 2.155992 3.934370 5.027998 3.804384 4.872234 4.635633 2.857859 4.835751 5.492202 6.373947 4.736265 1.078505 4.234245 5.664926 4.791118 6.101496 3.158772 5.695701 2.858781 4.292315 5.897179 5.650843 4.510122 3.603255 2.510311 5.269276 5.719941 6.450972 5.835814 4.943761 6.484381 6.793035 7.141596 4.487763 0.000000 4.871587 4.686403 3.859771 4.107526 3.649930 4.277022 5.557593 3.093364 5.374448 4.139892 4.546694 2.719453 6.796700 6.166455 2.153660 3.567239 1.084791 3.387114 2.138753 3.870801 3.933574 3.374338 2.458586 5.517076 6.293863 4.556309 4.030235 5.545638 4.757020 2.651562 3.762178 7.658306 7.116892 6.842436 5.630509 6.626084 7.054455 4.330964 3.818470 0.000000 4.875321 2.908946 4.692909 4.058212 5.579471 3.894026 4.955350 3.829968 5.794677 5.052553 4.881932 2.751061 6.047686 4.648020 2.151422 5.531803 3.386584 1.084082 3.870264 2.141290 4.680231 3.374754 4.347729 6.458562 6.544013 4.948094 5.811041 5.308215 5.774615 3.550420 2.392082 6.805868 5.819793 6.659645 4.085875 4.419198 5.669364 2.658132 6.316060 4.288933 0.000000 2.869937 6.004838 4.812507 4.479186 3.565937 6.007907 7.493475 5.225533 7.594487 6.495787 5.977647 4.679440 8.559591 8.076489 3.416813 4.315726 2.156094 3.868768 1.082561 3.404395 3.671429 2.152833 4.588284 7.669250 8.582888 6.907569 6.467697 6.772748 6.374153 4.811126 5.528506 9.533841 8.643529 8.562935 7.585440 8.293361 9.073332 5.309973 4.856669 2.469381 4.952803 0.000000 2.873812 4.744145 5.499384 4.427357 5.522329 5.738897 7.056092 5.693408 7.897525 7.114273 6.232771 4.700061 7.973820 6.984059 3.417124 6.039604 3.868870 2.158388 3.405345 1.082821 4.456631 2.152613 5.824585 8.371998 8.768404 7.174697 7.707559 6.574215 7.163392 5.363778 4.705594 8.860030 7.605431 8.413742 6.520756 6.659489 8.041960 4.055831 6.992137 4.953599 2.472166 4.296995 0.000000 3.564912 4.730814 3.140911 2.101799 2.153345 5.087053 6.612677 5.327144 7.276995 6.831439 4.491131 5.354741 7.111451 7.381122 4.226822 3.144093 3.864941 4.082685 3.325058 3.571745 1.078295 3.144251 4.848283 7.207350 8.352930 7.470214 7.176699 4.747445 5.193505 6.124339 5.922670 8.196283 6.826108 7.015030 7.335910 7.246090 8.436053 3.788052 4.172556 4.463754 4.797677 3.609976 4.008298 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5301858 0.1734089 0.1554567 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= 1.17D-06 NBF= 1064 NBsUse= 1060 1.00D-06 EigRej= 9.40D-07 NBFU= 1060 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= 1180 1180 1180 1180 1180 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07801447310 -1361.13414236756 -0.056127894462 -1361.13410283564 0.000039531916 -1361.13441307277 -0.000310237127 -1361.13444016113 -0.000027088360 -1361.13444362755 -0.000003466426 -1361.13444396109 -0.000000333532 -1361.13444398383 -0.000000022741 -1361.13444398794 -0.000000004116 -1361.13444398812 -0.000000000181 -1361.13444398809 0.000000000035 -1361.13444398817 -0.000000000075 -1361.13444399 12 1.355713535479e+03 -7.326417561712e+03 2.540436423851e+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. PT51062.200S Mon Jul 26 20:09:20 2021 GINC-CIBELES2-322 PAULAPLA 26-Jul-2021 0 Single Point metconazole_cis CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.134444 RMSD=3.460e-09 Dipole=-2.6547758,0.0036836,1.3716748 Quadrupole=-4.8882818,0.506425,4.3818569,5.6548011,-6.5828674,-0.863825 PG=C01 [X(C17H22Cl1N3O1)] 0 5.0550339294 0.3952860356 -0.5691557856 0 -1.484741212 0.2399704655 -1.5198019666 0 -0.4589868719 -1.9701665574 0.1515402475 0 0.4715725434 -1.7675724705 -0.8247102944 0 1.4480884102 -2.6109478265 1.0270970903 0 -2.1152626413 -0.1348153713 -0.2862727692 0 -3.6560971441 0.1509288134 -0.399907637 0 -1.6317057997 0.697342259 0.9666139662 0 -4.0588020763 0.3237310394 1.0776079234 0 -2.9258348058 1.1547144844 1.6891923207 0 -1.867513562 -1.6437142403 -0.0585744771 0 -0.7030050797 1.8902839999 0.6574517824 0 -4.4644472462 -0.952423892 -1.0944679862 0 -3.8927052415 1.4682928955 -1.1672937749 0 0.7304051242 1.5312638278 0.3382124688 0 0.1450946668 -2.4598452169 1.2441832525 0 1.5511845725 0.9721736072 1.3250938789 0 1.2804048595 1.7539434489 -0.9281197476 0 2.8754934815 0.6333299798 1.0625877578 0 2.6028002613 1.416863704 -1.216257952 0 1.5957299876 -2.1595666249 -0.2468628654 0 3.382031144 0.8540876512 -0.2133812335 0 -1.0838112577 0.0256948907 1.6312736107 0 -4.1201611071 -0.6564846523 1.5620503817 0 -5.0395083106 0.7965120442 1.1752863719 0 -3.0991829191 2.2177634011 1.4995377946 0 -2.847142898 1.0318918009 2.7717246723 0 -2.2021268398 -2.2087019521 -0.9271622745 0 -2.4025004767 -1.9974016053 0.8212379085 0 -0.7014139577 2.5266926692 1.5490492916 0 -1.1258730683 2.4848658269 -0.1540860708 0 -5.5056833254 -0.6316530222 -1.1946819872 0 -4.081383485 -1.1539248676 -2.0995324488 0 -4.4654227278 -1.8884765664 -0.5309908112 0 -3.3084003554 2.30068566 -0.7729630329 0 -3.6425779261 1.3567504279 -2.2239271703 0 -4.9509098667 1.7365951544 -1.0965751781 0 -0.593785543 -0.1454074575 -1.5358089053 0 -0.3909239684 -2.6991067549 2.1489549093 0 1.1500243402 0.7906100271 2.316495471 0 0.667105726 2.1881857742 -1.7094850365 0 3.4969528822 0.1942607983 1.8326171616 0 3.0129683882 1.585017665 -2.2041789283 0 2.5417557353 -2.1255034775 -0.7631910916