Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization oxpoconazole CONF126 water EM64L-G16RevC.01 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2927437/Gau-28825.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927437/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF126/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF126 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7353 1.4084 1.4074 1.2159 1.4911 1.489 1.3322 1.4296 1.3732 1.3563 1.3032 1.3697 1.5255 1.5258 1.5309 1.5217 1.524 1.0969 1.0894 1.5213 1.0938 1.0907 1.0864 1.0905 1.0906 1.0914 1.0882 1.0903 1.0895 1.0907 1.0875 1.5317 1.0926 1.093 1.5023 1.0926 1.0923 1.3937 1.3916 1.3604 1.0765 1.0788 1.3863 1.0835 1.3881 1.0832 1.0781 1.3864 1.0815 1.3845 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.4261 110.7482 119.803 128.8707 127.519 124.6632 107.1377 105.4795 102.0259 107.9081 110.0478 113.5042 111.8603 111.0323 98.5188 114.5215 112.9223 109.5127 109.5772 111.0159 104.7018 111.8044 109.0512 111.1234 112.1001 108.0706 115.6122 106.0786 109.0907 109.9726 109.9468 105.6183 111.8991 108.9863 112.0879 107.7488 107.931 108.0251 108.2526 113.2454 111.9247 106.6925 107.4818 108.9512 112.0459 108.938 112.4937 107.7977 108.4324 106.9026 112.4184 110.4536 110.4473 109.1601 107.6537 106.4939 125.7718 117.9058 116.3219 112.9259 109.3581 108.4419 109.6808 109.6129 106.6181 120.5387 121.3383 118.0916 105.1083 122.8302 131.9841 111.6593 122.0493 126.2799 121.4065 119.8121 118.7812 121.4421 119.757 118.8008 110.5963 122.0652 127.3328 119.057 120.2332 120.7096 119.0307 120.1752 120.7941 119.4967 119.5318 120.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -33.237 -153.0629 85.644 43.1527 -77.2619 163.2922 11.1558 126.9718 -106.4326 -176.8072 -60.9912 65.6045 12.6104 128.6859 -102.9336 -158.5076 -42.4322 85.9484 -4.8373 174.8897 165.5846 -14.6885 104.6111 -75.1383 -64.6989 115.5517 -171.9423 5.2091 -1.1295 176.0219 172.6117 -8.5537 1.4682 -179.6971 -1.1433 -179.9181 0.3915 -178.8039 62.5639 -59.6027 -172.9467 -49.727 -171.8936 74.7624 -176.7572 61.0762 -52.2679 178.0745 59.0123 -60.5111 -69.2583 171.6794 52.156 58.6681 -60.3942 -179.9176 -32.3756 88.491 -150.4595 -152.2643 -31.3977 89.6518 85.7405 -153.3929 -32.3434 -159.5306 82.3808 -41.2542 -49.9948 -168.0834 68.2816 71.1342 -46.9544 -170.5894 52.2953 171.4775 -70.1778 -56.4337 62.7485 -178.9068 -177.5248 -58.3426 60.0021 177.0825 -60.7229 56.8222 -62.8507 59.3439 176.889 53.0386 175.2332 -67.2217 61.5508 -60.8726 -176.766 -61.3734 176.2032 60.3098 -176.5871 60.9895 -54.9039 74.8285 -103.0944 -162.9288 19.1483 -46.1919 135.8852 -177.8322 2.2999 0.1568 -179.7111 177.7736 -2.1584 -0.1985 179.8695 0.4744 179.6168 -176.3052 2.8373 0.0537 -179.8035 179.923 0.0658 0.0283 -179.9568 179.961 -0.0242 179.8622 -0.2314 -0.2813 179.6252 -179.9025 0.1911 0.0826 -179.8238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 727 A 702 A 1109 727 2388.0026911635 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.37D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 7.94D-07 NBFU= 701 Berny optimization. local minimum Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00296 0.00380 0.00446 0.00458 0.00498 0.00522 0.00744 0.00899 0.01007 0.01495 0.01602 0.01937 0.02198 0.02220 0.02225 0.02247 0.02257 0.02267 0.02269 0.02277 0.02282 0.02316 0.02478 0.02531 0.03392 0.03585 0.03982 0.04279 0.04351 0.04615 0.04848 0.04891 0.05018 0.05303 0.05395 0.05452 0.05564 0.05608 0.05659 0.05770 0.05855 0.05884 0.05941 0.06406 0.07692 0.08313 0.08792 0.08997 0.09395 0.09467 0.10530 0.11139 0.12165 0.12579 0.12831 0.13342 0.14567 0.14996 0.15828 0.15977 0.15986 0.15989 0.15998 0.16000 0.16002 0.16003 0.16007 0.16014 0.16024 0.16067 0.16092 0.16131 0.16596 0.18691 0.19260 0.21397 0.21978 0.22002 0.22293 0.22524 0.23322 0.23484 0.24304 0.24806 0.25006 0.25239 0.25914 0.26699 0.27836 0.29142 0.29726 0.29983 0.30031 0.30357 0.30592 0.31521 0.32355 0.32525 0.33575 0.34090 0.34410 0.34510 0.34526 0.34568 0.34626 0.34673 0.34732 0.34747 0.34773 0.34783 0.34883 0.34964 0.35057 0.35403 0.35506 0.35582 0.35634 0.35814 0.35849 0.36142 0.36250 0.36462 0.36757 0.40278 0.41156 0.41517 0.43117 0.43223 0.45158 0.47117 0.47152 0.47660 0.48079 0.49590 0.50783 0.54705 0.59411 0.66008 0.72391 0.96734 -6.94869360e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.89275 1.86656 2.19032 2.05655 2.03623 1.97090 1.90843 1.89281 1.91319 1.90556 1.87015 2.09931 2.12034 2.06290 1.83774 2.12846 2.31645 1.94612 2.12620 2.21072 2.11928 2.08669 2.07721 2.11882 2.08729 2.07707 1.92887 2.12644 2.22785 2.07222 2.10675 2.10421 2.07251 2.10610 2.10458 2.08066 2.08188 2.12064 -0.55419 -2.65519 1.49745 0.74700 -1.34721 2.83940 0.16240 2.18460 -1.88334 -3.04560 -1.02340 1.19184 0.24908 2.28897 -1.76592 -2.81740 -0.77750 1.45079 -0.02717 3.12934 3.03361 -0.09307 1.74582 -1.40951 -1.24818 1.87968 -3.02938 0.08122 -0.01496 3.09564 3.03935 -0.11949 0.01970 -3.13914 -0.01559 -3.13891 0.00568 -3.12803 1.17753 -0.94929 -2.94126 -0.78617 -2.91299 1.37822 -2.99176 1.16461 -0.82736 -3.08241 1.11568 -0.97306 -1.12578 3.07230 0.98357 1.11187 -0.97323 -3.06197 -0.57916 1.51163 -2.62668 -2.67488 -0.58409 1.56079 1.45934 -2.73305 -0.58818 -2.78873 1.42892 -0.71548 -0.86806 -2.93360 1.20518 1.26469 -0.80085 -2.94525 0.98416 3.06571 -1.14202 -0.90719 1.17436 -3.03337 -3.04314 -0.96159 1.11386 -3.10099 -0.97737 1.07236 -1.02096 1.10267 -3.13079 1.02864 -3.13092 -1.08119 1.13814 -0.99696 -3.03073 -0.99501 -3.13011 1.11930 -3.02122 1.12686 -0.90691 1.29049 -1.81191 -2.86026 0.32052 -0.81657 2.36421 -3.10430 0.03672 -0.00063 3.14039 3.10405 -0.03488 0.00086 -3.13807 0.00595 3.13909 -3.09984 0.03330 0.00121 -3.13797 -3.13981 0.00420 -0.00167 3.14112 3.13727 -0.00312 3.14139 -0.00205 -0.00261 3.13713 -3.14117 0.00228 -0.00078 -3.14052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000639 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.758483e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7714 1.4286 1.4285 1.2296 1.5097 1.5092 1.3353 1.4469 1.3845 1.3666 1.3162 1.385 1.5304 1.5295 1.5373 1.5289 1.5322 1.0949 1.0887 1.5278 1.094 1.0908 1.0893 1.092 1.091 1.0935 1.0896 1.0915 1.0901 1.0931 1.0885 1.5415 1.0933 1.0941 1.5111 1.0942 1.0943 1.4006 1.3984 1.3668 1.0763 1.0785 1.3929 1.085 1.3953 1.0846 1.0784 1.3916 1.0828 1.3895 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.4925 110.6315 119.5282 129.7069 127.8088 124.5412 107.224 105.4497 102.0656 107.7221 110.1698 114.0439 110.6407 111.7029 98.6597 114.4021 111.5969 110.1697 109.8527 111.432 104.8276 110.8397 108.3293 111.1331 112.1333 109.4744 115.519 105.2989 108.6967 110.2285 109.8799 106.7951 110.7563 108.5845 110.8932 108.8485 108.7648 108.951 107.9271 112.181 111.2806 107.5847 108.375 109.3427 111.11 108.5391 111.5772 108.5331 108.9635 108.0209 112.4646 109.965 109.8496 109.0026 108.4469 106.946 125.4967 117.8317 116.6663 112.9242 109.3449 108.4505 109.6178 109.1807 107.1518 120.2811 121.4867 118.1954 105.2948 121.9512 132.7234 111.5044 121.8224 126.6648 121.426 119.5584 119.0156 121.3991 119.593 119.0077 110.5158 121.8352 127.6472 118.7289 120.7082 120.5628 118.7456 120.6709 120.5834 119.2126 119.2825 121.5048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -31.7524 -152.1307 85.7985 42.7997 -77.1892 162.6854 9.3044 125.1672 -107.9083 -174.4938 -58.631 68.2934 14.2715 131.149 -101.1801 -161.4318 -44.5542 83.1167 -1.5579 179.2968 173.8199 -5.3254 100.0106 -80.7762 -71.5217 107.6915 -173.5623 4.6646 -0.8579 177.369 174.134 -6.8549 1.13 -179.8589 -0.8942 -179.8466 0.3259 -179.2235 67.4696 -54.3877 -168.519 -45.0419 -166.8993 78.9695 -171.4133 66.7293 -47.402 -176.608 63.9246 -55.7511 -64.5014 176.0313 56.3555 63.7072 -55.7602 -175.4359 -33.1839 86.6092 -150.4977 -153.2599 -33.4668 89.4264 83.6133 -156.5936 -33.7005 -159.7813 81.8719 -40.9932 -49.735 -168.0818 69.0532 72.4637 -45.883 -168.7481 56.393 175.6572 -65.4282 -51.9737 67.2905 -173.7949 -174.3551 -55.0909 63.8237 -177.6756 -56.0013 61.44 -58.4986 63.1758 -179.383 58.9339 -179.3918 -61.9505 65.2141 -57.1178 -173.6447 -57.0063 -179.3382 64.135 -173.1 64.5681 -51.9587 73.9376 -103.8177 -163.8834 18.3613 -46.7885 135.4562 -177.8641 2.1032 -0.0359 179.9313 177.8498 -1.9976 0.0492 -179.7982 0.3412 179.8577 -177.6108 1.9058 0.0694 -179.7925 -179.898 0.2401 -0.0956 179.9735 179.7526 -0.1783 179.9885 -0.1177 -0.1494 179.7444 -179.9758 0.1305 -0.0448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0626900343 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.643082 0.000000 9.486412 4.128125 0.000000 9.077447 2.254358 2.268625 0.000000 10.973187 4.578190 2.269135 2.346729 0.000000 13.155139 6.614943 4.129690 4.444336 2.200590 0.000000 7.772887 1.408446 2.802535 1.491070 3.734570 5.871416 0.000000 9.760888 2.327696 3.660207 1.489016 2.919735 4.614838 2.452252 0.000000 8.995278 1.407417 4.455846 2.288282 4.304716 6.066193 2.269763 1.530916 0.000000 6.670027 2.373268 3.054309 2.522886 4.346479 6.543663 1.525548 3.624944 3.559710 0.000000 8.090987 2.405215 3.033344 2.499094 4.402105 6.365091 1.525775 3.427926 3.016902 2.515161 0.000000 11.193710 3.620686 4.203381 2.532475 2.991631 4.034232 3.645573 1.521674 2.493073 4.956555 4.182464 0.000000 9.863471 3.062498 4.514849 2.511493 3.400979 4.902404 3.406938 1.524043 2.495996 4.127457 4.689243 2.510295 0.000000 6.735676 2.971277 3.754019 3.007107 4.464676 6.579510 2.578365 3.809253 4.001673 1.521264 3.907409 5.259638 3.715572 0.000000 9.720098 3.521319 1.215876 1.332157 1.429556 3.563492 2.443855 2.545876 3.577983 3.057988 3.065079 3.100665 3.370264 3.513267 0.000000 6.022929 4.383188 4.644765 4.432093 5.580415 7.601150 3.928447 5.324235 5.507398 2.537280 5.047143 6.750034 5.118907 1.531742 4.685589 0.000000 4.521279 4.747472 5.660454 5.365787 6.844812 8.944156 4.488412 6.213661 6.047494 3.051668 5.384871 7.687534 6.119480 2.529027 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6.175463 2.172574 3.307187 2.792332 3.481862 1.091046 3.759083 4.729735 4.745370 3.395290 6.022979 6.429309 5.711781 4.912613 7.036772 6.599271 6.583927 7.733221 7.334482 7.855307 2.253443 3.785384 3.718623 3.700732 1.772425 1.776725 0.000000 11.343789 4.001727 5.356208 3.442368 4.043111 4.798510 4.375387 2.136004 2.638688 5.714419 4.902131 1.093526 2.846891 5.930640 4.202533 7.463203 8.215309 4.525153 4.260801 8.365716 9.034342 4.935239 9.285857 9.900085 9.999082 2.626822 2.788839 6.315576 6.316557 5.464490 5.726009 4.300719 0.000000 11.744264 4.504983 4.410245 3.014543 2.576634 3.093274 4.382561 2.186910 3.471583 5.521538 5.020974 1.089605 2.701720 5.577349 3.237036 7.044780 8.070661 2.919079 2.716951 8.419088 8.925729 3.183075 9.522463 9.979549 10.233499 3.665473 3.918809 6.362982 5.910278 5.274664 6.017920 4.638692 1.761529 0.000000 11.320064 3.883433 4.106271 2.703340 3.088731 3.946302 3.704692 2.177169 2.845125 5.114168 3.844932 1.091467 3.476873 5.647535 3.124237 7.158571 7.997587 4.039078 3.067390 8.432470 8.624712 4.445267 9.397028 9.573338 9.913653 2.529719 3.561202 5.803409 5.450591 4.149526 4.814476 3.194467 1.771891 1.779425 0.000000 8.520297 2.773451 4.624829 2.752337 4.056181 5.817157 3.225405 2.176925 2.701938 3.578783 4.677977 3.479582 1.090062 2.902995 3.672182 4.222280 4.983889 3.995590 5.234467 4.963301 6.118418 5.154910 6.063528 7.051280 7.008065 3.769120 2.702097 4.174002 4.440940 5.273258 5.242589 4.910621 3.788157 3.748825 4.323201 0.000000 10.000510 3.629300 5.507193 3.445779 4.301952 5.535115 4.248287 2.146499 2.788630 5.043693 5.445051 2.712402 1.093053 4.613042 4.344461 5.983766 6.729185 4.189879 5.151045 6.624882 7.826800 4.990399 7.624116 8.700689 8.591950 3.631674 2.484603 5.635249 5.857697 6.084725 6.123893 5.322635 2.598787 2.895157 3.758579 1.772129 0.000000 10.165561 3.953853 4.362221 2.828847 2.965880 4.300537 3.981014 2.181537 3.471330 4.520427 5.257650 2.825748 1.088467 3.907533 3.247750 5.209305 6.284227 2.558128 4.002642 6.468440 7.389304 3.524964 7.673605 8.473898 8.579636 4.310851 3.668398 5.370553 5.099247 5.612337 6.078834 5.344832 3.313254 2.568426 3.764475 1.773171 1.765122 0.000000 6.603800 2.715963 4.370416 3.209486 4.872941 6.979402 2.816401 3.585778 3.646815 2.161077 4.268664 5.097768 3.185130 1.093289 3.956196 2.160817 2.760305 5.001861 6.188544 2.948764 3.902901 6.348510 4.155332 4.887336 4.969305 4.615597 3.895984 2.520610 3.062433 4.770079 4.500789 4.943477 5.597989 5.483171 5.635836 2.231128 3.979446 3.623857 0.000000 7.846451 3.480702 3.080684 2.694504 3.629003 5.714840 2.855545 3.536881 4.189535 2.160192 4.204437 4.844540 3.276122 1.094063 2.827413 2.154209 3.466105 3.691166 4.979119 4.159831 4.437045 5.054140 5.480488 5.697784 6.114378 5.037351 4.739976 3.068062 2.504499 4.323640 4.721387 4.933918 5.618069 4.970408 5.286375 2.725285 4.313533 3.235901 1.757704 0.000000 6.537666 4.968399 4.262107 4.716992 5.677232 7.722230 4.224125 5.813092 6.102049 2.768710 5.143163 7.155405 5.705272 2.165906 4.668520 1.094223 2.142631 5.840996 6.916601 3.406078 2.637650 7.136411 4.570198 4.026017 4.794318 6.829454 6.668137 3.094760 2.555641 5.055063 5.241023 6.153002 7.945678 7.368370 7.413795 4.983757 6.696426 5.733910 3.062087 2.507211 0.000000 6.527298 5.077248 5.166228 5.014881 5.960244 7.933373 4.732715 5.724909 6.065770 3.477580 5.989145 7.131079 5.167055 2.154451 5.185608 1.094329 2.137149 5.793338 7.304406 2.731211 3.318464 7.102122 4.082707 4.502434 4.784957 6.986099 6.379967 3.803413 3.745358 6.132143 6.152883 6.873282 7.782791 7.270066 7.633509 4.288125 6.023234 5.163276 2.498959 2.412042 1.761005 0.000000 10.825167 5.191085 3.578902 3.353194 2.157001 3.320654 4.603085 3.618850 5.045189 4.756877 5.721340 4.069408 3.134219 4.085273 2.851637 5.058070 6.453235 1.076339 3.237803 6.997173 7.448147 2.241188 8.342849 8.730413 9.105846 5.745802 5.551360 5.803010 4.890972 5.662516 6.624072 6.017801 4.903551 3.499800 4.654605 3.471507 3.962014 2.199989 4.339238 3.034841 5.202273 4.923730 0.000000 12.476715 5.669573 3.166892 3.591800 2.141275 2.142618 4.767174 4.079287 5.170683 5.708022 4.723147 3.436189 5.060496 6.201663 2.772237 7.447477 8.593454 3.242303 1.078515 9.390812 9.090577 3.203974 10.526731 10.258958 10.906749 5.029707 6.071201 6.633871 5.509221 4.310022 5.795779 4.473289 4.398131 3.146549 2.890648 5.803869 5.704181 4.769962 6.641340 5.527380 7.309586 7.879002 4.216123 0.000000 4.875900 4.858002 6.777928 5.846512 7.433660 9.487725 5.207279 6.106425 5.890569 4.210322 6.466358 7.614998 5.456142 3.194180 6.543045 2.722168 2.153655 7.372570 8.777846 1.084958 3.387921 8.703009 2.140900 3.872373 3.376801 6.844781 5.825561 3.981782 4.946376 6.991792 6.351195 7.218796 7.958448 7.999559 8.209254 4.371583 5.979022 5.868956 2.648894 3.958348 3.750904 2.592141 6.530764 9.266940 0.000000 4.876906 5.515053 5.601879 5.979894 7.427830 9.563298 4.927204 7.089988 6.891605 3.476344 5.367249 8.470319 7.263222 3.676746 6.157875 2.745310 2.151698 7.881521 8.564412 3.388182 1.084603 9.183803 3.872529 2.142657 3.376464 7.429730 7.438022 3.025508 3.241560 5.350918 4.976117 6.437414 9.170898 8.926715 8.557990 6.478668 8.171207 7.565801 4.323625 4.464572 2.405153 3.616168 7.368877 8.715945 4.289557 0.000000 13.564358 7.396014 5.296928 5.346803 3.241753 2.158026 6.807652 5.323547 6.859698 7.262838 7.613214 4.940006 5.047883 6.800125 4.625408 7.779362 9.196258 2.198144 3.175525 9.748276 10.138116 1.078430 11.088498 11.438341 11.851334 7.299922 7.336794 8.331427 7.272009 7.416973 8.648921 7.631334 5.641735 3.931320 5.364924 5.760157 5.495946 4.053581 7.034527 5.757612 7.807908 7.618381 2.756627 4.193629 9.242804 9.964699 0.000000 2.873017 6.146003 8.672954 7.686537 9.575336 11.699747 6.709319 7.899489 7.270278 5.771192 7.665732 9.398713 7.446189 5.239393 8.524262 4.682049 3.417957 9.680538 10.873558 2.157119 3.870759 11.023044 1.082807 3.406092 2.154356 8.063549 7.075950 5.106271 6.486445 8.299747 7.218027 8.388087 9.606835 9.961247 9.898473 6.383715 7.821240 8.050111 4.720369 6.187376 5.522950 4.803618 8.907457 11.225973 2.472203 4.955321 11.621702 0.000000 2.872980 6.678816 7.787409 7.789323 9.571695 11.762206 6.494344 8.684360 8.104564 5.259169 6.762704 10.106151 8.859436 5.548132 8.232501 4.696378 3.417196 10.075333 10.702529 3.870218 2.158853 11.408263 3.406532 1.082780 2.152691 8.566916 8.456029 4.400194 5.300292 6.971153 6.040918 7.724709 10.635476 10.722285 10.190704 7.979425 9.605564 9.362843 5.830090 6.524384 4.712755 5.427241 9.541257 10.775477 4.955142 2.473656 12.205924 4.298564 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5016363 0.0844518 0.0815558 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= 712 712 712 712 712 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2372.8148720261 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0624208231 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2373.8620176833 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625843672 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2373.4678150013 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0624503868 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2374.6626766100 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625254092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.1942878427 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625556233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2376.4864322619 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625746336 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2376.0022639656 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625502689 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.9981223488 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625776375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.4742463396 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625823469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.5797642590 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0626135178 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.8724043212 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625688366 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.3740274410 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625968225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.4243778701 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625981468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.8308731453 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625637169 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.8618733398 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625675410 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.4413969999 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625960287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.4513047122 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625971459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.45D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.94D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 708 710 710 710 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04667962121 -1513.32116795039 -0.274488329178 -1513.69819760338 -0.377029652994 -1513.39845589123 0.299741712152 -1513.74308509504 -0.344629203808 -1513.76925293133 -0.026167836288 -1513.76957187938 -0.000318948049 -1513.76957943976 -0.000007560379 -1513.76958137088 -0.000001931125 -1513.76958147621 -0.000000105330 -1513.76958148699 -0.000000010779 -1513.76958148817 -0.000000001177 -1513.76958148820 -0.000000000035 -1513.76958148821 -0.000000000010 -1513.76958148842 -0.000000000205 -1513.76958148818 0.000000000236 -1513.76958149 16 1.508748873978e+03 -8.320446609561e+03 2.909976719010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.21146493e-01 1.58850361e+00 -1.60249885e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007412593 0.012438707 0.005114828 -0.006545425 0.014118743 -0.002336395 -0.014020882 -0.006019382 0.014131601 -0.000271846 -0.003828015 0.000299053 -0.001285562 0.002236308 0.000044060 0.010487583 -0.011675328 -0.000400855 -0.008644827 -0.003087489 0.007845859 0.005924214 0.001675094 -0.003214676 0.014041840 0.004857690 -0.002066763 -0.003444770 0.000381170 0.002320276 0.001892060 0.000336074 0.006706611 0.005909163 -0.002560293 0.000957312 -0.001753259 -0.000393353 -0.007057113 0.002626471 -0.001783393 -0.003586977 0.006089749 0.005822832 -0.006859860 -0.001828932 -0.002876254 -0.001748379 -0.000285191 -0.002192868 -0.001422109 -0.005718545 0.001684237 -0.009591659 0.004535382 0.002279204 0.016240460 0.002236547 0.000617333 -0.004226309 -0.000469859 -0.003895622 0.002969154 -0.002111614 -0.004690974 -0.013003552 0.000717765 0.003867465 -0.003431180 -0.002220947 -0.001274305 0.004494617 0.003715839 -0.006056570 -0.002488394 -0.001653966 -0.000689801 0.000727975 -0.001132436 -0.000044539 -0.000432830 0.001066774 0.000786328 -0.000161322 0.001014483 -0.001425546 -0.000119982 -0.000716855 -0.002279813 -0.000879360 -0.001010985 0.001617341 -0.001200743 0.001048669 -0.000104276 -0.001707258 0.000567746 0.001714644 -0.000841974 -0.001542127 -0.001397129 -0.000725641 -0.001295867 -0.000384750 0.001402093 -0.001467326 0.000644041 0.001418284 0.001722705 0.001216727 0.000258878 -0.000279305 -0.001347291 0.001063389 0.000694940 0.001023905 0.000256843 0.001521604 -0.000877904 0.000709830 -0.000235773 -0.000749214 0.001229706 -0.000427262 0.000388920 -0.001627237 0.000253881 0.001011999 0.000955497 -0.000425349 0.000706740 0.000094156 0.000813774 -0.000420532 -0.000850987 0.000337063 -0.001037082 0.000347331 0.000166646 -0.000288650 -0.000403593 -0.000390088 0.001267439 -0.000126527 -0.000793309 0.000687427 0.000923859 0.016240460 0.004339438 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77362558928 -1513.77363111193 -0.000005522649 -1513.77363113605 -0.000000024113 -1513.77363115362 -0.000000017572 -1513.77363115582 -0.000000002201 -1513.77363115606 -0.000000000236 -1513.77363115612 -0.000000000060 -1513.77363115616 -0.000000000046 -1513.77363115610 0.000000000060 -1513.77363116 9 1.508087203333e+03 -8.294868082131e+03 2.897606966854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT246890.900S Thu Dec 2 05:02:08 2021 -8.32949978e-03 1.46129663e+00 -1.45022694e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7736312 3.194E-9 7.554E-6 4.1183858,-26.3327564,22.2143706,27.4839155,0.9954356,0.7060154 C01 [X(C19H24Cl1N3O2)] 1.0778701 1.3970464 -1.0606945 -0.000007953 0.000002943 0.000003426 0.000003011 -0.000007889 0.000001703 -0.000010700 0.000001071 0.000014340 -0.000026053 0.000022906 0.000012087 0.000006204 0.000009099 -0.000004973 0.000008804 -0.000023860 0.000002506 0.000021761 0.000021807 -0.000003654 0.000010253 -0.000009103 -0.000015600 -0.000016280 0.000007096 0.000004930 -0.000012669 0.000000182 0.000000724 0.000000205 0.000003093 -0.000012460 0.000003932 0.000002260 -0.000002823 0.000002918 -0.000000967 0.000006177 0.000000010 0.000000446 0.000002386 0.000001713 -0.000023259 -0.000009036 0.000005951 0.000006781 0.000000893 -0.000006583 -0.000016529 0.000008482 -0.000014937 0.000007973 -0.000006539 0.000017292 0.000018073 0.000013796 -0.000000535 0.000001948 -0.000011606 0.000003556 -0.000008381 0.000003457 0.000009369 -0.000005125 -0.000010424 0.000001534 -0.000003741 -0.000003618 -0.000003380 -0.000003318 0.000002511 -0.000007337 -0.000001339 0.000007956 0.000002716 0.000004361 0.000000238 0.000000014 0.000003638 -0.000002308 -0.000000490 -0.000002861 0.000002736 0.000005562 -0.000005206 0.000000064 0.000000837 -0.000005602 0.000002612 -0.000000553 0.000001889 0.000004617 0.000004415 0.000003187 -0.000003108 0.000001616 0.000006788 -0.000003039 0.000000989 0.000002348 -0.000002642 0.000000957 0.000001704 0.000001081 -0.000007247 0.000002177 -0.000002033 -0.000001384 0.000005142 -0.000004677 -0.000000193 0.000002056 -0.000002092 0.000000308 -0.000001995 -0.000000620 0.000003568 -0.000005569 0.000002313 -0.000003117 -0.000007225 0.000002522 -0.000001277 -0.000002296 -0.000001141 0.000004482 0.000002261 -0.000001775 0.000005426 0.000002501 -0.000002573 -0.000001331 -0.000004559 0.000000225 -0.000000689 -0.000003064 0.000003961 0.000001141 0.000003470 -0.000001610 -0.000004575 -0.000002511 -0.000001833 -0.000001261 -0.000002803 0.000004442 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization oxpoconazole CONF126 water EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF126 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF126/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7714 1.4286 1.4285 1.2296 1.5097 1.5092 1.3353 1.4469 1.3845 1.3666 1.3162 1.385 1.5304 1.5295 1.5373 1.5289 1.5322 1.0949 1.0887 1.5278 1.094 1.0908 1.0893 1.092 1.091 1.0935 1.0896 1.0915 1.0901 1.0931 1.0885 1.5415 1.0933 1.0941 1.5111 1.0942 1.0943 1.4006 1.3984 1.3668 1.0763 1.0785 1.3929 1.085 1.3953 1.0846 1.0784 1.3916 1.0828 1.3895 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.4925 110.6315 119.5282 129.7069 127.8088 124.5412 107.224 105.4497 102.0656 107.7221 110.1698 114.0439 110.6407 111.7029 98.6597 114.4021 111.5969 110.1697 109.8527 111.432 104.8276 110.8397 108.3293 111.1331 112.1333 109.4744 115.519 105.2989 108.6967 110.2285 109.8799 106.7951 110.7563 108.5845 110.8932 108.8485 108.7648 108.951 107.9271 112.181 111.2806 107.5847 108.375 109.3427 111.11 108.5391 111.5772 108.5331 108.9635 108.0209 112.4646 109.965 109.8496 109.0026 108.4469 106.946 125.4967 117.8317 116.6663 112.9242 109.3449 108.4505 109.6178 109.1807 107.1518 120.2811 121.4867 118.1954 105.2948 121.9512 132.7234 111.5044 121.8224 126.6648 121.426 119.5584 119.0156 121.3991 119.593 119.0077 110.5158 121.8352 127.6472 118.7289 120.7082 120.5628 118.7456 120.6709 120.5834 119.2126 119.2825 121.5048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 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-61.9505 65.2141 -57.1178 -173.6447 -57.0063 -179.3382 64.135 -173.1 64.5681 -51.9587 73.9376 -103.8177 -163.8834 18.3613 -46.7885 135.4562 -177.8641 2.1032 -0.0359 179.9313 177.8498 -1.9976 0.0492 -179.7982 0.3412 179.8577 -177.6108 1.9058 0.0694 -179.7925 -179.898 0.2401 -0.0956 179.9735 179.7526 -0.1783 179.9885 -0.1177 -0.1494 179.7444 -179.9758 0.1305 -0.0448 -179.9385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00179 0.00240 0.00262 0.00346 0.00364 0.00438 0.00482 0.00659 0.00892 0.01191 0.01461 0.01543 0.01726 0.01741 0.01797 0.02017 0.02030 0.02243 0.02460 0.02551 0.02621 0.02650 0.02864 0.02886 0.03461 0.03719 0.03819 0.03938 0.04017 0.04297 0.04354 0.04399 0.04446 0.04500 0.04539 0.04585 0.04612 0.04671 0.04771 0.05003 0.05376 0.05492 0.06146 0.06618 0.06876 0.06986 0.07630 0.07832 0.08431 0.08913 0.09438 0.09973 0.10242 0.10347 0.10660 0.11113 0.11393 0.11727 0.11811 0.11860 0.12043 0.12156 0.12353 0.12428 0.12509 0.13076 0.14159 0.14381 0.14608 0.14954 0.15061 0.15139 0.15299 0.15616 0.16878 0.17848 0.18058 0.18440 0.19209 0.19643 0.20093 0.20201 0.20595 0.21479 0.22533 0.23336 0.23546 0.23964 0.24338 0.24716 0.24980 0.26479 0.26926 0.27348 0.28151 0.28972 0.29465 0.29880 0.30767 0.31578 0.32430 0.32690 0.32840 0.32909 0.33202 0.33325 0.33397 0.33574 0.33606 0.33839 0.33893 0.33999 0.34190 0.34269 0.34373 0.34544 0.34844 0.34886 0.35045 0.35407 0.35579 0.35681 0.35986 0.36130 0.37155 0.37337 0.37738 0.39025 0.40271 0.40680 0.41601 0.43049 0.45977 0.46054 0.46180 0.50080 0.51991 0.56834 0.74802 0.77982 Angle between quadratic step and forces= 76.64 degrees. 1 2 3 0.00271908 0.00000298 0.00000000 0.00000156 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34751 2.69968 2.69954 2.32366 2.85284 2.85190 2.52335 2.73433 2.61637 2.58247 2.48722 2.61733 2.89204 2.89038 2.90506 2.88917 2.89547 2.06909 2.05729 2.88720 2.06744 2.06130 2.05842 2.06362 2.06178 2.06647 2.05906 2.06257 2.05992 2.06557 2.05691 2.91307 2.06602 2.06748 2.85548 2.06778 2.06798 2.64683 2.64255 2.58290 2.03399 2.03810 2.63225 2.05027 2.63675 2.04960 2.03794 2.62966 2.04621 2.62576 2.04616 1.87610 1.93088 2.08616 2.26381 2.23068 2.17365 1.87141 1.84044 1.78138 1.88011 1.92283 1.99044 1.93104 1.94958 1.72194 1.99669 1.94773 1.92282 1.91729 1.94486 1.82959 1.93452 1.89070 1.93964 1.95709 1.91069 2.01619 1.83781 1.89712 1.92385 1.91777 1.86393 1.93306 1.89516 1.93545 1.89976 1.89830 1.90155 1.88368 1.95793 1.94221 1.87771 1.89150 1.90839 1.93924 1.89436 1.94739 1.89426 1.90177 1.88532 1.96288 1.91925 1.91724 1.90245 1.89276 1.86656 2.19033 2.05655 2.03621 1.97090 1.90843 1.89282 1.91319 1.90556 1.87015 2.09930 2.12034 2.06290 1.83774 2.12845 2.31646 1.94612 2.12620 2.21072 2.11928 2.08669 2.07721 2.11881 2.08729 2.07708 1.92887 2.12643 2.22786 2.07221 2.10676 2.10422 2.07250 2.10611 2.10458 2.08065 2.08187 2.12066 -0.55418 -2.65518 1.49747 0.74700 -1.34721 2.83940 0.16239 2.18458 -1.88336 -3.04549 -1.02330 1.19194 0.24908 2.28898 -1.76593 -2.81752 -0.77762 1.45066 -0.02719 3.12932 3.03373 -0.09295 1.74551 -1.40981 -1.24829 1.87957 -3.02923 0.08141 -0.01497 3.09567 3.03921 -0.11964 0.01972 -3.13913 -0.01561 -3.13892 0.00569 -3.12804 1.17757 -0.94925 -2.94121 -0.78613 -2.91294 1.37828 -2.99173 1.16465 -0.82732 -3.08239 1.11570 -0.97304 -1.12576 3.07233 0.98359 1.11190 -0.97320 -3.06193 -0.57917 1.51162 -2.62668 -2.67489 -0.58411 1.56078 1.45933 -2.73307 -0.58818 -2.78871 1.42893 -0.71547 -0.86804 -2.93358 1.20521 1.26473 -0.80081 -2.94521 0.98424 3.06580 -1.14194 -0.90711 1.17444 -3.03329 -3.04307 -0.96152 1.11393 -3.10102 -0.97741 1.07233 -1.02099 1.10262 -3.13082 1.02859 -3.13098 -1.08124 1.13820 -0.99689 -3.03067 -0.99495 -3.13004 1.11937 -3.02116 1.12693 -0.90685 1.29046 -1.81196 -2.86031 0.32046 -0.81661 2.36416 -3.10431 0.03671 -0.00063 3.14039 3.10406 -0.03486 0.00086 -3.13807 0.00596 3.13911 -3.09989 0.03326 0.00121 -3.13797 -3.13981 0.00419 -0.00167 3.14113 3.13727 -0.00311 3.14139 -0.00205 -0.00261 3.13713 -3.14117 0.00228 -0.00078 -3.14052 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 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-0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-3.14125 0.00223 -0.00084 -3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.012733 0.002719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.453695e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.4513047122 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625971459 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.468984 0.000000 9.704513 4.155150 0.000000 9.096580 2.285091 2.280744 0.000000 11.109189 4.633042 2.294988 2.368733 0.000000 13.319996 6.641498 4.200858 4.451369 2.217784 0.000000 7.814295 1.428610 2.810925 1.509659 3.773602 5.891636 0.000000 9.588701 2.351165 3.707031 1.509160 2.953967 4.618538 2.482377 0.000000 8.771095 1.428534 4.513390 2.310727 4.336088 6.045283 2.304018 1.537292 0.000000 6.795366 2.390418 3.008746 2.550268 4.411836 6.625107 1.530400 3.650204 3.590733 0.000000 8.304495 2.426359 3.088090 2.499283 4.400434 6.311864 1.529522 3.456329 3.053042 2.532345 0.000000 11.058556 3.662174 4.304652 2.553729 2.982124 3.944183 3.696881 1.528883 2.514270 5.000314 4.242152 0.000000 9.510762 3.068093 4.485084 2.515449 3.456451 4.993694 3.404797 1.532216 2.512130 4.101719 4.696351 2.529251 0.000000 6.790981 3.032761 3.585140 2.996035 4.467933 6.631272 2.586710 3.808693 4.048736 1.527840 3.921882 5.254745 3.659892 0.000000 9.844113 3.551918 1.229629 1.335298 1.446944 3.598606 2.459496 2.575931 3.612772 3.066605 3.081554 3.149389 3.361064 3.433207 0.000000 6.074016 4.400005 4.567783 4.474928 5.692960 7.791774 3.946603 5.345704 5.532530 2.551573 5.079468 6.780769 5.071321 1.541531 4.700509 0.000000 4.563632 4.676177 5.690666 5.387663 6.957827 9.119097 4.502640 6.150138 5.971936 3.106141 5.473762 7.650432 5.938204 2.544448 5.835211 1.511054 0.000000 11.473912 5.343252 3.320860 3.253125 1.384525 2.261287 4.659404 3.525246 5.027019 5.066727 5.554107 3.611495 3.419643 4.695158 2.542981 5.784724 7.156134 0.000000 12.320923 5.597524 3.080679 3.386127 1.366582 1.316181 4.745280 3.789962 5.102994 5.554699 5.035690 3.263094 4.480233 5.782754 2.490686 7.005199 8.248935 2.214717 0.000000 4.027272 4.896325 6.698750 5.976856 7.676450 9.812316 5.115539 6.433350 6.103542 3.957136 6.198566 7.961974 6.016146 3.235471 6.633115 2.525764 1.400640 7.770846 8.997383 0.000000 4.028808 5.272235 6.059637 6.050412 7.673045 9.852998 4.958172 6.975546 6.665174 3.535736 5.580921 8.432079 7.004538 3.510379 6.423217 2.538899 1.398377 8.045237 8.881278 2.401681 0.000000 12.837541 6.502439 4.296426 4.374502 2.187113 1.385033 5.839632 4.472097 5.997467 6.367517 6.570628 4.113760 4.424112 6.060791 3.601145 7.129989 8.517094 1.366814 2.149858 9.129338 9.388901 0.000000 2.735055 5.650660 7.835582 7.052445 8.913015 11.075682 6.020681 7.449293 6.887391 4.944175 6.927243 8.968796 7.113088 4.492001 7.798636 3.815860 2.436498 9.084952 10.205438 1.392927 2.787959 10.445149 0.000000 2.734312 5.983858 7.292909 7.117276 8.912061 11.114194 5.887692 7.928608 7.395988 4.611907 6.376009 9.394520 7.976470 4.697632 7.620975 3.826304 2.436276 9.325192 10.104188 2.787441 1.395308 10.677178 2.426513 0.000000 1.771429 6.137679 8.077195 7.546286 9.452617 11.656898 6.346716 8.123320 7.480975 5.200871 6.990975 9.622516 8.005323 5.077660 8.219393 4.302677 2.792204 9.771364 10.693108 2.395842 2.396324 11.137442 1.391557 1.389493 0.000000 9.319968 2.086251 4.758885 2.784093 4.661445 6.195996 2.708589 2.185366 1.094918 4.161971 2.879980 2.589398 3.440289 4.894041 3.946409 6.361211 6.752557 5.548782 5.180727 6.959135 7.287951 6.385077 7.656709 7.961021 8.117552 0.000000 8.768739 2.050382 5.508820 3.254399 5.141746 6.736591 3.233339 2.193074 1.088672 4.320882 4.054948 3.028421 2.601111 4.541316 4.554866 5.956876 6.273041 5.636897 5.923049 6.160024 7.066020 6.574795 6.853216 7.687023 7.574427 1.782932 0.000000 5.854619 2.524532 3.989157 3.431252 5.458769 7.664870 2.103001 4.348817 3.915493 1.094044 2.763125 5.722136 4.806492 2.164979 4.089764 2.789399 2.765149 6.135999 6.560153 3.520432 2.940272 7.436032 4.261618 3.792649 4.357819 4.414509 4.522319 0.000000 7.234540 3.321762 2.507410 2.940918 4.372011 6.522379 2.145275 4.291971 4.410770 1.090794 2.660963 5.481519 4.849468 2.158136 3.000546 2.786149 3.475000 5.110629 5.423039 4.583124 3.631722 6.353559 5.563633 4.803577 5.635627 4.840973 5.251592 1.753972 0.000000 8.820903 3.370746 2.496877 2.790292 4.180510 6.004663 2.169521 4.014100 3.945073 2.816736 1.089267 4.657081 5.238623 4.194684 2.871611 5.216849 5.760230 5.408458 4.702606 6.675118 5.763902 6.356580 7.473884 6.665394 7.452051 3.775258 4.995651 3.213851 2.506888 0.000000 7.550507 2.695737 3.968975 3.433886 5.446583 7.397179 2.143963 4.292284 3.587093 2.721692 1.092019 5.178112 5.424012 4.201703 4.081919 5.158394 5.252355 6.549629 6.121638 5.937798 5.152197 7.617485 6.473438 5.754609 6.374746 3.404022 4.442939 2.506660 2.887089 1.774143 0.000000 9.095193 2.666955 3.636182 2.728649 4.495295 6.175463 2.172574 3.307187 2.792332 3.481862 1.091046 3.759083 4.729735 4.745370 3.395290 6.022979 6.429309 5.711781 4.912613 7.036772 6.599271 6.583927 7.733221 7.334482 7.855307 2.253443 3.785384 3.718623 3.700732 1.772425 1.776725 0.000000 11.343789 4.001727 5.356208 3.442368 4.043111 4.798510 4.375387 2.136004 2.638688 5.714419 4.902131 1.093526 2.846891 5.930640 4.202533 7.463203 8.215309 4.525153 4.260801 8.365716 9.034342 4.935239 9.285857 9.900085 9.999082 2.626822 2.788839 6.315576 6.316557 5.464490 5.726009 4.300719 0.000000 11.744264 4.504983 4.410245 3.014543 2.576634 3.093274 4.382561 2.186910 3.471583 5.521538 5.020974 1.089605 2.701720 5.577349 3.237036 7.044780 8.070661 2.919079 2.716951 8.419088 8.925729 3.183075 9.522463 9.979549 10.233499 3.665473 3.918809 6.362982 5.910278 5.274664 6.017920 4.638692 1.761529 0.000000 11.320064 3.883433 4.106271 2.703340 3.088731 3.946302 3.704692 2.177169 2.845125 5.114168 3.844932 1.091467 3.476873 5.647535 3.124237 7.158571 7.997587 4.039078 3.067390 8.432470 8.624712 4.445267 9.397028 9.573338 9.913653 2.529719 3.561202 5.803409 5.450591 4.149526 4.814476 3.194467 1.771891 1.779425 0.000000 8.520297 2.773451 4.624829 2.752337 4.056181 5.817157 3.225405 2.176925 2.701938 3.578783 4.677977 3.479582 1.090062 2.902995 3.672182 4.222280 4.983889 3.995590 5.234467 4.963301 6.118418 5.154910 6.063528 7.051280 7.008065 3.769120 2.702097 4.174002 4.440940 5.273258 5.242589 4.910621 3.788157 3.748825 4.323201 0.000000 10.000510 3.629300 5.507193 3.445779 4.301952 5.535115 4.248287 2.146499 2.788630 5.043693 5.445051 2.712402 1.093053 4.613042 4.344461 5.983766 6.729185 4.189879 5.151045 6.624882 7.826800 4.990399 7.624116 8.700689 8.591950 3.631674 2.484603 5.635249 5.857697 6.084725 6.123893 5.322635 2.598787 2.895157 3.758579 1.772129 0.000000 10.165561 3.953853 4.362221 2.828847 2.965880 4.300537 3.981014 2.181537 3.471330 4.520427 5.257650 2.825748 1.088467 3.907533 3.247750 5.209305 6.284227 2.558128 4.002642 6.468440 7.389304 3.524964 7.673605 8.473898 8.579636 4.310851 3.668398 5.370553 5.099247 5.612337 6.078834 5.344832 3.313254 2.568426 3.764475 1.773171 1.765122 0.000000 6.603800 2.715963 4.370416 3.209486 4.872941 6.979402 2.816401 3.585778 3.646815 2.161077 4.268664 5.097768 3.185130 1.093289 3.956196 2.160817 2.760305 5.001861 6.188544 2.948764 3.902901 6.348510 4.155332 4.887336 4.969305 4.615597 3.895984 2.520610 3.062433 4.770079 4.500789 4.943477 5.597989 5.483171 5.635836 2.231128 3.979446 3.623857 0.000000 7.846451 3.480702 3.080684 2.694504 3.629003 5.714840 2.855545 3.536881 4.189535 2.160192 4.204437 4.844540 3.276122 1.094063 2.827413 2.154209 3.466105 3.691166 4.979119 4.159831 4.437045 5.054140 5.480488 5.697784 6.114378 5.037351 4.739976 3.068062 2.504499 4.323640 4.721387 4.933918 5.618069 4.970408 5.286375 2.725285 4.313533 3.235901 1.757704 0.000000 6.537666 4.968399 4.262107 4.716992 5.677232 7.722230 4.224125 5.813092 6.102049 2.768710 5.143163 7.155405 5.705272 2.165906 4.668520 1.094223 2.142631 5.840996 6.916601 3.406078 2.637650 7.136411 4.570198 4.026017 4.794318 6.829454 6.668137 3.094760 2.555641 5.055063 5.241023 6.153002 7.945678 7.368370 7.413795 4.983757 6.696426 5.733910 3.062087 2.507211 0.000000 6.527298 5.077248 5.166228 5.014881 5.960244 7.933373 4.732715 5.724909 6.065770 3.477580 5.989145 7.131079 5.167055 2.154451 5.185608 1.094329 2.137149 5.793338 7.304406 2.731211 3.318464 7.102122 4.082707 4.502434 4.784957 6.986099 6.379967 3.803413 3.745358 6.132143 6.152883 6.873282 7.782791 7.270066 7.633509 4.288125 6.023234 5.163276 2.498959 2.412042 1.761005 0.000000 10.825167 5.191085 3.578902 3.353194 2.157001 3.320654 4.603085 3.618850 5.045189 4.756877 5.721340 4.069408 3.134219 4.085273 2.851637 5.058070 6.453235 1.076339 3.237803 6.997173 7.448147 2.241188 8.342849 8.730413 9.105846 5.745802 5.551360 5.803010 4.890972 5.662516 6.624072 6.017801 4.903551 3.499800 4.654605 3.471507 3.962014 2.199989 4.339238 3.034841 5.202273 4.923730 0.000000 12.476715 5.669573 3.166892 3.591800 2.141275 2.142618 4.767174 4.079287 5.170683 5.708022 4.723147 3.436189 5.060496 6.201663 2.772237 7.447477 8.593454 3.242303 1.078515 9.390812 9.090577 3.203974 10.526731 10.258958 10.906749 5.029707 6.071201 6.633871 5.509221 4.310022 5.795779 4.473289 4.398131 3.146549 2.890648 5.803869 5.704181 4.769962 6.641340 5.527380 7.309586 7.879002 4.216123 0.000000 4.875900 4.858002 6.777928 5.846512 7.433660 9.487725 5.207279 6.106425 5.890569 4.210322 6.466358 7.614998 5.456142 3.194180 6.543045 2.722168 2.153655 7.372570 8.777846 1.084958 3.387921 8.703009 2.140900 3.872373 3.376801 6.844781 5.825561 3.981782 4.946376 6.991792 6.351195 7.218796 7.958448 7.999559 8.209254 4.371583 5.979022 5.868956 2.648894 3.958348 3.750904 2.592141 6.530764 9.266940 0.000000 4.876906 5.515053 5.601879 5.979894 7.427830 9.563298 4.927204 7.089988 6.891605 3.476344 5.367249 8.470319 7.263222 3.676746 6.157875 2.745310 2.151698 7.881521 8.564412 3.388182 1.084603 9.183803 3.872529 2.142657 3.376464 7.429730 7.438022 3.025508 3.241560 5.350918 4.976117 6.437414 9.170898 8.926715 8.557990 6.478668 8.171207 7.565801 4.323625 4.464572 2.405153 3.616168 7.368877 8.715945 4.289557 0.000000 13.564358 7.396014 5.296928 5.346803 3.241753 2.158026 6.807652 5.323547 6.859698 7.262838 7.613214 4.940006 5.047883 6.800125 4.625408 7.779362 9.196258 2.198144 3.175525 9.748276 10.138116 1.078430 11.088498 11.438341 11.851334 7.299922 7.336794 8.331427 7.272009 7.416973 8.648921 7.631334 5.641735 3.931320 5.364924 5.760157 5.495946 4.053581 7.034527 5.757612 7.807908 7.618381 2.756627 4.193629 9.242804 9.964699 0.000000 2.873017 6.146003 8.672954 7.686537 9.575336 11.699747 6.709319 7.899489 7.270278 5.771192 7.665732 9.398713 7.446189 5.239393 8.524262 4.682049 3.417957 9.680538 10.873558 2.157119 3.870759 11.023044 1.082807 3.406092 2.154356 8.063549 7.075950 5.106271 6.486445 8.299747 7.218027 8.388087 9.606835 9.961247 9.898473 6.383715 7.821240 8.050111 4.720369 6.187376 5.522950 4.803618 8.907457 11.225973 2.472203 4.955321 11.621702 0.000000 2.872980 6.678816 7.787409 7.789323 9.571695 11.762206 6.494344 8.684360 8.104564 5.259169 6.762704 10.106151 8.859436 5.548132 8.232501 4.696378 3.417196 10.075333 10.702529 3.870218 2.158853 11.408263 3.406532 1.082780 2.152691 8.566916 8.456029 4.400194 5.300292 6.971153 6.040918 7.724709 10.635476 10.722285 10.190704 7.979425 9.605564 9.362843 5.830090 6.524384 4.712755 5.427241 9.541257 10.775477 4.955142 2.473656 12.205924 4.298564 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5016363 0.0844518 0.0815558 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.45D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.94D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 710 710 710 710 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77363115599 -1513.77363116 1 1.508087202931e+03 -8.294868080025e+03 2.897606965151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15205 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.60D+02 6.27D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.31D+01 9.31D-01. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 3.17D-01 5.08D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.83D-03 4.07D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 4.95D-06 1.83D-04. 129 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 1.02D-08 8.73D-06. 44 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.42D-11 3.06D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.82D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 911 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.221 -43.777 324.257 -16.194 -13.673 364.582 416.589 -46.070 331.528 -15.375 -17.891 382.853 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT176658.100S Thu Dec 2 07:04:58 2021 -8.32935075e-03 1.46129653e+00 -1.45022685e+00 4.13220968e+02 -4.37770066e+01 3.24257333e+02 -1.61941117e+01 -1.36730329e+01 3.64581582e+02 -4.0605 0.0010 0.0016 0.0017 3.3139 9.7456 15.9849 19.6853 30.8168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF126/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF126 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.4513047122 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625971459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.468984 0.000000 9.704513 4.155150 0.000000 9.096580 2.285091 2.280744 0.000000 11.109189 4.633042 2.294988 2.368733 0.000000 13.319996 6.641498 4.200858 4.451369 2.217784 0.000000 7.814295 1.428610 2.810925 1.509659 3.773602 5.891636 0.000000 9.588701 2.351165 3.707031 1.509160 2.953967 4.618538 2.482377 0.000000 8.771095 1.428534 4.513390 2.310727 4.336088 6.045283 2.304018 1.537292 0.000000 6.795366 2.390418 3.008746 2.550268 4.411836 6.625107 1.530400 3.650204 3.590733 0.000000 8.304495 2.426359 3.088090 2.499283 4.400434 6.311864 1.529522 3.456329 3.053042 2.532345 0.000000 11.058556 3.662174 4.304652 2.553729 2.982124 3.944183 3.696881 1.528883 2.514270 5.000314 4.242152 0.000000 9.510762 3.068093 4.485084 2.515449 3.456451 4.993694 3.404797 1.532216 2.512130 4.101719 4.696351 2.529251 0.000000 6.790981 3.032761 3.585140 2.996035 4.467933 6.631272 2.586710 3.808693 4.048736 1.527840 3.921882 5.254745 3.659892 0.000000 9.844113 3.551918 1.229629 1.335298 1.446944 3.598606 2.459496 2.575931 3.612772 3.066605 3.081554 3.149389 3.361064 3.433207 0.000000 6.074016 4.400005 4.567783 4.474928 5.692960 7.791774 3.946603 5.345704 5.532530 2.551573 5.079468 6.780769 5.071321 1.541531 4.700509 0.000000 4.563632 4.676177 5.690666 5.387663 6.957827 9.119097 4.502640 6.150138 5.971936 3.106141 5.473762 7.650432 5.938204 2.544448 5.835211 1.511054 0.000000 11.473912 5.343252 3.320860 3.253125 1.384525 2.261287 4.659404 3.525246 5.027019 5.066727 5.554107 3.611495 3.419643 4.695158 2.542981 5.784724 7.156134 0.000000 12.320923 5.597524 3.080679 3.386127 1.366582 1.316181 4.745280 3.789962 5.102994 5.554699 5.035690 3.263094 4.480233 5.782754 2.490686 7.005199 8.248935 2.214717 0.000000 4.027272 4.896325 6.698750 5.976856 7.676450 9.812316 5.115539 6.433350 6.103542 3.957136 6.198566 7.961974 6.016146 3.235471 6.633115 2.525764 1.400640 7.770846 8.997383 0.000000 4.028808 5.272235 6.059637 6.050412 7.673045 9.852998 4.958172 6.975546 6.665174 3.535736 5.580921 8.432079 7.004538 3.510379 6.423217 2.538899 1.398377 8.045237 8.881278 2.401681 0.000000 12.837541 6.502439 4.296426 4.374502 2.187113 1.385033 5.839632 4.472097 5.997467 6.367517 6.570628 4.113760 4.424112 6.060791 3.601145 7.129989 8.517094 1.366814 2.149858 9.129338 9.388901 0.000000 2.735055 5.650660 7.835582 7.052445 8.913015 11.075682 6.020681 7.449293 6.887391 4.944175 6.927243 8.968796 7.113088 4.492001 7.798636 3.815860 2.436498 9.084952 10.205438 1.392927 2.787959 10.445149 0.000000 2.734312 5.983858 7.292909 7.117276 8.912061 11.114194 5.887692 7.928608 7.395988 4.611907 6.376009 9.394520 7.976470 4.697632 7.620975 3.826304 2.436276 9.325192 10.104188 2.787441 1.395308 10.677178 2.426513 0.000000 1.771429 6.137679 8.077195 7.546286 9.452617 11.656898 6.346716 8.123320 7.480975 5.200871 6.990975 9.622516 8.005323 5.077660 8.219393 4.302677 2.792204 9.771364 10.693108 2.395842 2.396324 11.137442 1.391557 1.389493 0.000000 9.319968 2.086251 4.758885 2.784093 4.661445 6.195996 2.708589 2.185366 1.094918 4.161971 2.879980 2.589398 3.440289 4.894041 3.946409 6.361211 6.752557 5.548782 5.180727 6.959135 7.287951 6.385077 7.656709 7.961021 8.117552 0.000000 8.768739 2.050382 5.508820 3.254399 5.141746 6.736591 3.233339 2.193074 1.088672 4.320882 4.054948 3.028421 2.601111 4.541316 4.554866 5.956876 6.273041 5.636897 5.923049 6.160024 7.066020 6.574795 6.853216 7.687023 7.574427 1.782932 0.000000 5.854619 2.524532 3.989157 3.431252 5.458769 7.664870 2.103001 4.348817 3.915493 1.094044 2.763125 5.722136 4.806492 2.164979 4.089764 2.789399 2.765149 6.135999 6.560153 3.520432 2.940272 7.436032 4.261618 3.792649 4.357819 4.414509 4.522319 0.000000 7.234540 3.321762 2.507410 2.940918 4.372011 6.522379 2.145275 4.291971 4.410770 1.090794 2.660963 5.481519 4.849468 2.158136 3.000546 2.786149 3.475000 5.110629 5.423039 4.583124 3.631722 6.353559 5.563633 4.803577 5.635627 4.840973 5.251592 1.753972 0.000000 8.820903 3.370746 2.496877 2.790292 4.180510 6.004663 2.169521 4.014100 3.945073 2.816736 1.089267 4.657081 5.238623 4.194684 2.871611 5.216849 5.760230 5.408458 4.702606 6.675118 5.763902 6.356580 7.473884 6.665394 7.452051 3.775258 4.995651 3.213851 2.506888 0.000000 7.550507 2.695737 3.968975 3.433886 5.446583 7.397179 2.143963 4.292284 3.587093 2.721692 1.092019 5.178112 5.424012 4.201703 4.081919 5.158394 5.252355 6.549629 6.121638 5.937798 5.152197 7.617485 6.473438 5.754609 6.374746 3.404022 4.442939 2.506660 2.887089 1.774143 0.000000 9.095193 2.666955 3.636182 2.728649 4.495295 6.175463 2.172574 3.307187 2.792332 3.481862 1.091046 3.759083 4.729735 4.745370 3.395290 6.022979 6.429309 5.711781 4.912613 7.036772 6.599271 6.583927 7.733221 7.334482 7.855307 2.253443 3.785384 3.718623 3.700732 1.772425 1.776725 0.000000 11.343789 4.001727 5.356208 3.442368 4.043111 4.798510 4.375387 2.136004 2.638688 5.714419 4.902131 1.093526 2.846891 5.930640 4.202533 7.463203 8.215309 4.525153 4.260801 8.365716 9.034342 4.935239 9.285857 9.900085 9.999082 2.626822 2.788839 6.315576 6.316557 5.464490 5.726009 4.300719 0.000000 11.744264 4.504983 4.410245 3.014543 2.576634 3.093274 4.382561 2.186910 3.471583 5.521538 5.020974 1.089605 2.701720 5.577349 3.237036 7.044780 8.070661 2.919079 2.716951 8.419088 8.925729 3.183075 9.522463 9.979549 10.233499 3.665473 3.918809 6.362982 5.910278 5.274664 6.017920 4.638692 1.761529 0.000000 11.320064 3.883433 4.106271 2.703340 3.088731 3.946302 3.704692 2.177169 2.845125 5.114168 3.844932 1.091467 3.476873 5.647535 3.124237 7.158571 7.997587 4.039078 3.067390 8.432470 8.624712 4.445267 9.397028 9.573338 9.913653 2.529719 3.561202 5.803409 5.450591 4.149526 4.814476 3.194467 1.771891 1.779425 0.000000 8.520297 2.773451 4.624829 2.752337 4.056181 5.817157 3.225405 2.176925 2.701938 3.578783 4.677977 3.479582 1.090062 2.902995 3.672182 4.222280 4.983889 3.995590 5.234467 4.963301 6.118418 5.154910 6.063528 7.051280 7.008065 3.769120 2.702097 4.174002 4.440940 5.273258 5.242589 4.910621 3.788157 3.748825 4.323201 0.000000 10.000510 3.629300 5.507193 3.445779 4.301952 5.535115 4.248287 2.146499 2.788630 5.043693 5.445051 2.712402 1.093053 4.613042 4.344461 5.983766 6.729185 4.189879 5.151045 6.624882 7.826800 4.990399 7.624116 8.700689 8.591950 3.631674 2.484603 5.635249 5.857697 6.084725 6.123893 5.322635 2.598787 2.895157 3.758579 1.772129 0.000000 10.165561 3.953853 4.362221 2.828847 2.965880 4.300537 3.981014 2.181537 3.471330 4.520427 5.257650 2.825748 1.088467 3.907533 3.247750 5.209305 6.284227 2.558128 4.002642 6.468440 7.389304 3.524964 7.673605 8.473898 8.579636 4.310851 3.668398 5.370553 5.099247 5.612337 6.078834 5.344832 3.313254 2.568426 3.764475 1.773171 1.765122 0.000000 6.603800 2.715963 4.370416 3.209486 4.872941 6.979402 2.816401 3.585778 3.646815 2.161077 4.268664 5.097768 3.185130 1.093289 3.956196 2.160817 2.760305 5.001861 6.188544 2.948764 3.902901 6.348510 4.155332 4.887336 4.969305 4.615597 3.895984 2.520610 3.062433 4.770079 4.500789 4.943477 5.597989 5.483171 5.635836 2.231128 3.979446 3.623857 0.000000 7.846451 3.480702 3.080684 2.694504 3.629003 5.714840 2.855545 3.536881 4.189535 2.160192 4.204437 4.844540 3.276122 1.094063 2.827413 2.154209 3.466105 3.691166 4.979119 4.159831 4.437045 5.054140 5.480488 5.697784 6.114378 5.037351 4.739976 3.068062 2.504499 4.323640 4.721387 4.933918 5.618069 4.970408 5.286375 2.725285 4.313533 3.235901 1.757704 0.000000 6.537666 4.968399 4.262107 4.716992 5.677232 7.722230 4.224125 5.813092 6.102049 2.768710 5.143163 7.155405 5.705272 2.165906 4.668520 1.094223 2.142631 5.840996 6.916601 3.406078 2.637650 7.136411 4.570198 4.026017 4.794318 6.829454 6.668137 3.094760 2.555641 5.055063 5.241023 6.153002 7.945678 7.368370 7.413795 4.983757 6.696426 5.733910 3.062087 2.507211 0.000000 6.527298 5.077248 5.166228 5.014881 5.960244 7.933373 4.732715 5.724909 6.065770 3.477580 5.989145 7.131079 5.167055 2.154451 5.185608 1.094329 2.137149 5.793338 7.304406 2.731211 3.318464 7.102122 4.082707 4.502434 4.784957 6.986099 6.379967 3.803413 3.745358 6.132143 6.152883 6.873282 7.782791 7.270066 7.633509 4.288125 6.023234 5.163276 2.498959 2.412042 1.761005 0.000000 10.825167 5.191085 3.578902 3.353194 2.157001 3.320654 4.603085 3.618850 5.045189 4.756877 5.721340 4.069408 3.134219 4.085273 2.851637 5.058070 6.453235 1.076339 3.237803 6.997173 7.448147 2.241188 8.342849 8.730413 9.105846 5.745802 5.551360 5.803010 4.890972 5.662516 6.624072 6.017801 4.903551 3.499800 4.654605 3.471507 3.962014 2.199989 4.339238 3.034841 5.202273 4.923730 0.000000 12.476715 5.669573 3.166892 3.591800 2.141275 2.142618 4.767174 4.079287 5.170683 5.708022 4.723147 3.436189 5.060496 6.201663 2.772237 7.447477 8.593454 3.242303 1.078515 9.390812 9.090577 3.203974 10.526731 10.258958 10.906749 5.029707 6.071201 6.633871 5.509221 4.310022 5.795779 4.473289 4.398131 3.146549 2.890648 5.803869 5.704181 4.769962 6.641340 5.527380 7.309586 7.879002 4.216123 0.000000 4.875900 4.858002 6.777928 5.846512 7.433660 9.487725 5.207279 6.106425 5.890569 4.210322 6.466358 7.614998 5.456142 3.194180 6.543045 2.722168 2.153655 7.372570 8.777846 1.084958 3.387921 8.703009 2.140900 3.872373 3.376801 6.844781 5.825561 3.981782 4.946376 6.991792 6.351195 7.218796 7.958448 7.999559 8.209254 4.371583 5.979022 5.868956 2.648894 3.958348 3.750904 2.592141 6.530764 9.266940 0.000000 4.876906 5.515053 5.601879 5.979894 7.427830 9.563298 4.927204 7.089988 6.891605 3.476344 5.367249 8.470319 7.263222 3.676746 6.157875 2.745310 2.151698 7.881521 8.564412 3.388182 1.084603 9.183803 3.872529 2.142657 3.376464 7.429730 7.438022 3.025508 3.241560 5.350918 4.976117 6.437414 9.170898 8.926715 8.557990 6.478668 8.171207 7.565801 4.323625 4.464572 2.405153 3.616168 7.368877 8.715945 4.289557 0.000000 13.564358 7.396014 5.296928 5.346803 3.241753 2.158026 6.807652 5.323547 6.859698 7.262838 7.613214 4.940006 5.047883 6.800125 4.625408 7.779362 9.196258 2.198144 3.175525 9.748276 10.138116 1.078430 11.088498 11.438341 11.851334 7.299922 7.336794 8.331427 7.272009 7.416973 8.648921 7.631334 5.641735 3.931320 5.364924 5.760157 5.495946 4.053581 7.034527 5.757612 7.807908 7.618381 2.756627 4.193629 9.242804 9.964699 0.000000 2.873017 6.146003 8.672954 7.686537 9.575336 11.699747 6.709319 7.899489 7.270278 5.771192 7.665732 9.398713 7.446189 5.239393 8.524262 4.682049 3.417957 9.680538 10.873558 2.157119 3.870759 11.023044 1.082807 3.406092 2.154356 8.063549 7.075950 5.106271 6.486445 8.299747 7.218027 8.388087 9.606835 9.961247 9.898473 6.383715 7.821240 8.050111 4.720369 6.187376 5.522950 4.803618 8.907457 11.225973 2.472203 4.955321 11.621702 0.000000 2.872980 6.678816 7.787409 7.789323 9.571695 11.762206 6.494344 8.684360 8.104564 5.259169 6.762704 10.106151 8.859436 5.548132 8.232501 4.696378 3.417196 10.075333 10.702529 3.870218 2.158853 11.408263 3.406532 1.082780 2.152691 8.566916 8.456029 4.400194 5.300292 6.971153 6.040918 7.724709 10.635476 10.722285 10.190704 7.979425 9.605564 9.362843 5.830090 6.524384 4.712755 5.427241 9.541257 10.775477 4.955142 2.473656 12.205924 4.298564 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5016363 0.0844518 0.0815558 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.45D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.94D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 708 710 710 710 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77363115596 -1513.77363116 1 1.508087203336e+03 -8.294868080348e+03 2.897606965068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1467.200S Thu Dec 2 07:06:05 2021 GINC-DEPAZ22 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF126 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7736312 RMSD=2.226e-09 Dipole=1.07787,1.3970467,-1.0606945 Quadrupole=4.1183845,-26.3327575,22.214373,27.4839187,0.9954379,0.7060131 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.9123681358 5.0378534473 0.5829361292 0 1.5499177889 1.2951144876 0.4545475988 0 0.8696630637 -2.7286083178 1.2369693844 0 1.9273179611 -0.9514536439 0.2752625294 0 2.5190450697 -3.172880066 -0.2957178131 0 4.0126221139 -4.7715253465 -0.6592125296 0 1.0990996853 0.0648164977 1.0238075206 0 2.9946111917 -0.2680480675 -0.5441307812 0 2.9232767549 1.1261967563 0.0994980177 0 -0.4053299627 -0.044506208 0.7652269334 0 1.420315745 0.0264201486 2.5187262692 0 4.3954199634 -0.8563690757 -0.3735547297 0 2.6006815949 -0.1796118098 -2.0221982351 0 -0.8107117514 -0.220945319 -0.6972468131 0 1.7002882079 -2.253604404 0.4646866893 0 -2.3403279796 -0.2657960458 -0.883208681 0 -3.0152510611 1.0378578756 -0.5250886691 0 2.354414277 -3.5657509752 -1.6130862268 0 3.5183791521 -3.9402059301 0.233516256 0 -2.9107343741 2.1446397267 -1.3770886627 0 -3.7166976686 1.1916571321 0.6748179589 0 3.2855154826 -4.5455391968 -1.8161757677 0 -3.4861152123 3.370173571 -1.0495986388 0 -4.3016423659 2.4093640957 1.0239790235 0 -4.1758607818 3.4850778056 0.1535130676 0 3.5646501582 1.1855321459 0.9849157642 0 3.1957053876 1.9150840147 -0.59953382 0 -0.8352554394 0.8772093252 1.1683868166 0 -0.8039793097 -0.8657292182 1.3623062038 0 1.134522568 -0.9319160826 2.9504861223 0 0.8576889929 0.8192678366 3.0160675983 0 2.485672233 0.1857023132 2.692004972 0 5.118742685 -0.1023894566 -0.6962290654 0 4.5470942789 -1.7426705976 -0.9889438999 0 4.5973521998 -1.1022933069 0.6704972912 0 1.6449910888 0.3303537626 -2.1439569522 0 3.3682547 0.3894723003 -2.55298971 0 2.5362437435 -1.1654987314 -2.4789649299 0 -0.4027596149 0.5957218696 -1.2988361484 0 -0.3867475999 -1.1495579013 -1.0908291897 0 -2.7559767703 -1.0741578658 -0.2740200122 0 -2.5551780726 -0.5065126938 -1.9288905336 0 1.5935791268 -3.1393357469 -2.243804681 0 3.8390545096 -3.8292938902 1.2572648036 0 -2.3704567477 2.0503148759 -2.313216932 0 -3.8087980271 0.3502843387 1.353030545 0 3.4684942546 -5.1029890531 -2.7210401447 0 -3.4009877394 4.2173740719 -1.7185347793 0 -4.8425561186 2.5151791884 1.9559814148 Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF126/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxpoconazole CONF126 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.4513047122 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625971459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.468984 0.000000 9.704513 4.155150 0.000000 9.096580 2.285091 2.280744 0.000000 11.109189 4.633042 2.294988 2.368733 0.000000 13.319996 6.641498 4.200858 4.451369 2.217784 0.000000 7.814295 1.428610 2.810925 1.509659 3.773602 5.891636 0.000000 9.588701 2.351165 3.707031 1.509160 2.953967 4.618538 2.482377 0.000000 8.771095 1.428534 4.513390 2.310727 4.336088 6.045283 2.304018 1.537292 0.000000 6.795366 2.390418 3.008746 2.550268 4.411836 6.625107 1.530400 3.650204 3.590733 0.000000 8.304495 2.426359 3.088090 2.499283 4.400434 6.311864 1.529522 3.456329 3.053042 2.532345 0.000000 11.058556 3.662174 4.304652 2.553729 2.982124 3.944183 3.696881 1.528883 2.514270 5.000314 4.242152 0.000000 9.510762 3.068093 4.485084 2.515449 3.456451 4.993694 3.404797 1.532216 2.512130 4.101719 4.696351 2.529251 0.000000 6.790981 3.032761 3.585140 2.996035 4.467933 6.631272 2.586710 3.808693 4.048736 1.527840 3.921882 5.254745 3.659892 0.000000 9.844113 3.551918 1.229629 1.335298 1.446944 3.598606 2.459496 2.575931 3.612772 3.066605 3.081554 3.149389 3.361064 3.433207 0.000000 6.074016 4.400005 4.567783 4.474928 5.692960 7.791774 3.946603 5.345704 5.532530 2.551573 5.079468 6.780769 5.071321 1.541531 4.700509 0.000000 4.563632 4.676177 5.690666 5.387663 6.957827 9.119097 4.502640 6.150138 5.971936 3.106141 5.473762 7.650432 5.938204 2.544448 5.835211 1.511054 0.000000 11.473912 5.343252 3.320860 3.253125 1.384525 2.261287 4.659404 3.525246 5.027019 5.066727 5.554107 3.611495 3.419643 4.695158 2.542981 5.784724 7.156134 0.000000 12.320923 5.597524 3.080679 3.386127 1.366582 1.316181 4.745280 3.789962 5.102994 5.554699 5.035690 3.263094 4.480233 5.782754 2.490686 7.005199 8.248935 2.214717 0.000000 4.027272 4.896325 6.698750 5.976856 7.676450 9.812316 5.115539 6.433350 6.103542 3.957136 6.198566 7.961974 6.016146 3.235471 6.633115 2.525764 1.400640 7.770846 8.997383 0.000000 4.028808 5.272235 6.059637 6.050412 7.673045 9.852998 4.958172 6.975546 6.665174 3.535736 5.580921 8.432079 7.004538 3.510379 6.423217 2.538899 1.398377 8.045237 8.881278 2.401681 0.000000 12.837541 6.502439 4.296426 4.374502 2.187113 1.385033 5.839632 4.472097 5.997467 6.367517 6.570628 4.113760 4.424112 6.060791 3.601145 7.129989 8.517094 1.366814 2.149858 9.129338 9.388901 0.000000 2.735055 5.650660 7.835582 7.052445 8.913015 11.075682 6.020681 7.449293 6.887391 4.944175 6.927243 8.968796 7.113088 4.492001 7.798636 3.815860 2.436498 9.084952 10.205438 1.392927 2.787959 10.445149 0.000000 2.734312 5.983858 7.292909 7.117276 8.912061 11.114194 5.887692 7.928608 7.395988 4.611907 6.376009 9.394520 7.976470 4.697632 7.620975 3.826304 2.436276 9.325192 10.104188 2.787441 1.395308 10.677178 2.426513 0.000000 1.771429 6.137679 8.077195 7.546286 9.452617 11.656898 6.346716 8.123320 7.480975 5.200871 6.990975 9.622516 8.005323 5.077660 8.219393 4.302677 2.792204 9.771364 10.693108 2.395842 2.396324 11.137442 1.391557 1.389493 0.000000 9.319968 2.086251 4.758885 2.784093 4.661445 6.195996 2.708589 2.185366 1.094918 4.161971 2.879980 2.589398 3.440289 4.894041 3.946409 6.361211 6.752557 5.548782 5.180727 6.959135 7.287951 6.385077 7.656709 7.961021 8.117552 0.000000 8.768739 2.050382 5.508820 3.254399 5.141746 6.736591 3.233339 2.193074 1.088672 4.320882 4.054948 3.028421 2.601111 4.541316 4.554866 5.956876 6.273041 5.636897 5.923049 6.160024 7.066020 6.574795 6.853216 7.687023 7.574427 1.782932 0.000000 5.854619 2.524532 3.989157 3.431252 5.458769 7.664870 2.103001 4.348817 3.915493 1.094044 2.763125 5.722136 4.806492 2.164979 4.089764 2.789399 2.765149 6.135999 6.560153 3.520432 2.940272 7.436032 4.261618 3.792649 4.357819 4.414509 4.522319 0.000000 7.234540 3.321762 2.507410 2.940918 4.372011 6.522379 2.145275 4.291971 4.410770 1.090794 2.660963 5.481519 4.849468 2.158136 3.000546 2.786149 3.475000 5.110629 5.423039 4.583124 3.631722 6.353559 5.563633 4.803577 5.635627 4.840973 5.251592 1.753972 0.000000 8.820903 3.370746 2.496877 2.790292 4.180510 6.004663 2.169521 4.014100 3.945073 2.816736 1.089267 4.657081 5.238623 4.194684 2.871611 5.216849 5.760230 5.408458 4.702606 6.675118 5.763902 6.356580 7.473884 6.665394 7.452051 3.775258 4.995651 3.213851 2.506888 0.000000 7.550507 2.695737 3.968975 3.433886 5.446583 7.397179 2.143963 4.292284 3.587093 2.721692 1.092019 5.178112 5.424012 4.201703 4.081919 5.158394 5.252355 6.549629 6.121638 5.937798 5.152197 7.617485 6.473438 5.754609 6.374746 3.404022 4.442939 2.506660 2.887089 1.774143 0.000000 9.095193 2.666955 3.636182 2.728649 4.495295 6.175463 2.172574 3.307187 2.792332 3.481862 1.091046 3.759083 4.729735 4.745370 3.395290 6.022979 6.429309 5.711781 4.912613 7.036772 6.599271 6.583927 7.733221 7.334482 7.855307 2.253443 3.785384 3.718623 3.700732 1.772425 1.776725 0.000000 11.343789 4.001727 5.356208 3.442368 4.043111 4.798510 4.375387 2.136004 2.638688 5.714419 4.902131 1.093526 2.846891 5.930640 4.202533 7.463203 8.215309 4.525153 4.260801 8.365716 9.034342 4.935239 9.285857 9.900085 9.999082 2.626822 2.788839 6.315576 6.316557 5.464490 5.726009 4.300719 0.000000 11.744264 4.504983 4.410245 3.014543 2.576634 3.093274 4.382561 2.186910 3.471583 5.521538 5.020974 1.089605 2.701720 5.577349 3.237036 7.044780 8.070661 2.919079 2.716951 8.419088 8.925729 3.183075 9.522463 9.979549 10.233499 3.665473 3.918809 6.362982 5.910278 5.274664 6.017920 4.638692 1.761529 0.000000 11.320064 3.883433 4.106271 2.703340 3.088731 3.946302 3.704692 2.177169 2.845125 5.114168 3.844932 1.091467 3.476873 5.647535 3.124237 7.158571 7.997587 4.039078 3.067390 8.432470 8.624712 4.445267 9.397028 9.573338 9.913653 2.529719 3.561202 5.803409 5.450591 4.149526 4.814476 3.194467 1.771891 1.779425 0.000000 8.520297 2.773451 4.624829 2.752337 4.056181 5.817157 3.225405 2.176925 2.701938 3.578783 4.677977 3.479582 1.090062 2.902995 3.672182 4.222280 4.983889 3.995590 5.234467 4.963301 6.118418 5.154910 6.063528 7.051280 7.008065 3.769120 2.702097 4.174002 4.440940 5.273258 5.242589 4.910621 3.788157 3.748825 4.323201 0.000000 10.000510 3.629300 5.507193 3.445779 4.301952 5.535115 4.248287 2.146499 2.788630 5.043693 5.445051 2.712402 1.093053 4.613042 4.344461 5.983766 6.729185 4.189879 5.151045 6.624882 7.826800 4.990399 7.624116 8.700689 8.591950 3.631674 2.484603 5.635249 5.857697 6.084725 6.123893 5.322635 2.598787 2.895157 3.758579 1.772129 0.000000 10.165561 3.953853 4.362221 2.828847 2.965880 4.300537 3.981014 2.181537 3.471330 4.520427 5.257650 2.825748 1.088467 3.907533 3.247750 5.209305 6.284227 2.558128 4.002642 6.468440 7.389304 3.524964 7.673605 8.473898 8.579636 4.310851 3.668398 5.370553 5.099247 5.612337 6.078834 5.344832 3.313254 2.568426 3.764475 1.773171 1.765122 0.000000 6.603800 2.715963 4.370416 3.209486 4.872941 6.979402 2.816401 3.585778 3.646815 2.161077 4.268664 5.097768 3.185130 1.093289 3.956196 2.160817 2.760305 5.001861 6.188544 2.948764 3.902901 6.348510 4.155332 4.887336 4.969305 4.615597 3.895984 2.520610 3.062433 4.770079 4.500789 4.943477 5.597989 5.483171 5.635836 2.231128 3.979446 3.623857 0.000000 7.846451 3.480702 3.080684 2.694504 3.629003 5.714840 2.855545 3.536881 4.189535 2.160192 4.204437 4.844540 3.276122 1.094063 2.827413 2.154209 3.466105 3.691166 4.979119 4.159831 4.437045 5.054140 5.480488 5.697784 6.114378 5.037351 4.739976 3.068062 2.504499 4.323640 4.721387 4.933918 5.618069 4.970408 5.286375 2.725285 4.313533 3.235901 1.757704 0.000000 6.537666 4.968399 4.262107 4.716992 5.677232 7.722230 4.224125 5.813092 6.102049 2.768710 5.143163 7.155405 5.705272 2.165906 4.668520 1.094223 2.142631 5.840996 6.916601 3.406078 2.637650 7.136411 4.570198 4.026017 4.794318 6.829454 6.668137 3.094760 2.555641 5.055063 5.241023 6.153002 7.945678 7.368370 7.413795 4.983757 6.696426 5.733910 3.062087 2.507211 0.000000 6.527298 5.077248 5.166228 5.014881 5.960244 7.933373 4.732715 5.724909 6.065770 3.477580 5.989145 7.131079 5.167055 2.154451 5.185608 1.094329 2.137149 5.793338 7.304406 2.731211 3.318464 7.102122 4.082707 4.502434 4.784957 6.986099 6.379967 3.803413 3.745358 6.132143 6.152883 6.873282 7.782791 7.270066 7.633509 4.288125 6.023234 5.163276 2.498959 2.412042 1.761005 0.000000 10.825167 5.191085 3.578902 3.353194 2.157001 3.320654 4.603085 3.618850 5.045189 4.756877 5.721340 4.069408 3.134219 4.085273 2.851637 5.058070 6.453235 1.076339 3.237803 6.997173 7.448147 2.241188 8.342849 8.730413 9.105846 5.745802 5.551360 5.803010 4.890972 5.662516 6.624072 6.017801 4.903551 3.499800 4.654605 3.471507 3.962014 2.199989 4.339238 3.034841 5.202273 4.923730 0.000000 12.476715 5.669573 3.166892 3.591800 2.141275 2.142618 4.767174 4.079287 5.170683 5.708022 4.723147 3.436189 5.060496 6.201663 2.772237 7.447477 8.593454 3.242303 1.078515 9.390812 9.090577 3.203974 10.526731 10.258958 10.906749 5.029707 6.071201 6.633871 5.509221 4.310022 5.795779 4.473289 4.398131 3.146549 2.890648 5.803869 5.704181 4.769962 6.641340 5.527380 7.309586 7.879002 4.216123 0.000000 4.875900 4.858002 6.777928 5.846512 7.433660 9.487725 5.207279 6.106425 5.890569 4.210322 6.466358 7.614998 5.456142 3.194180 6.543045 2.722168 2.153655 7.372570 8.777846 1.084958 3.387921 8.703009 2.140900 3.872373 3.376801 6.844781 5.825561 3.981782 4.946376 6.991792 6.351195 7.218796 7.958448 7.999559 8.209254 4.371583 5.979022 5.868956 2.648894 3.958348 3.750904 2.592141 6.530764 9.266940 0.000000 4.876906 5.515053 5.601879 5.979894 7.427830 9.563298 4.927204 7.089988 6.891605 3.476344 5.367249 8.470319 7.263222 3.676746 6.157875 2.745310 2.151698 7.881521 8.564412 3.388182 1.084603 9.183803 3.872529 2.142657 3.376464 7.429730 7.438022 3.025508 3.241560 5.350918 4.976117 6.437414 9.170898 8.926715 8.557990 6.478668 8.171207 7.565801 4.323625 4.464572 2.405153 3.616168 7.368877 8.715945 4.289557 0.000000 13.564358 7.396014 5.296928 5.346803 3.241753 2.158026 6.807652 5.323547 6.859698 7.262838 7.613214 4.940006 5.047883 6.800125 4.625408 7.779362 9.196258 2.198144 3.175525 9.748276 10.138116 1.078430 11.088498 11.438341 11.851334 7.299922 7.336794 8.331427 7.272009 7.416973 8.648921 7.631334 5.641735 3.931320 5.364924 5.760157 5.495946 4.053581 7.034527 5.757612 7.807908 7.618381 2.756627 4.193629 9.242804 9.964699 0.000000 2.873017 6.146003 8.672954 7.686537 9.575336 11.699747 6.709319 7.899489 7.270278 5.771192 7.665732 9.398713 7.446189 5.239393 8.524262 4.682049 3.417957 9.680538 10.873558 2.157119 3.870759 11.023044 1.082807 3.406092 2.154356 8.063549 7.075950 5.106271 6.486445 8.299747 7.218027 8.388087 9.606835 9.961247 9.898473 6.383715 7.821240 8.050111 4.720369 6.187376 5.522950 4.803618 8.907457 11.225973 2.472203 4.955321 11.621702 0.000000 2.872980 6.678816 7.787409 7.789323 9.571695 11.762206 6.494344 8.684360 8.104564 5.259169 6.762704 10.106151 8.859436 5.548132 8.232501 4.696378 3.417196 10.075333 10.702529 3.870218 2.158853 11.408263 3.406532 1.082780 2.152691 8.566916 8.456029 4.400194 5.300292 6.971153 6.040918 7.724709 10.635476 10.722285 10.190704 7.979425 9.605564 9.362843 5.830090 6.524384 4.712755 5.427241 9.541257 10.775477 4.955142 2.473656 12.205924 4.298564 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5016363 0.0844518 0.0815558 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.45D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.94D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 708 710 710 710 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77363115596 -1513.77363116 1 1.508087203336e+03 -8.294868080348e+03 2.897606965068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0923 243.47 0.0082 0.000 93 98 -0.11787 94 97 -0.13909 94 98 0.30705 95 97 0.53973 95 98 0.20923 96 97 0.15865 -1513.58649187 2 Singlet-A 5.3235 232.90 0.0134 0.000 91 99 0.10490 95 99 -0.18568 96 97 0.15649 96 99 0.62976 96 100 -0.11441 3 Singlet-A 5.5978 221.49 0.2059 0.000 94 97 -0.24673 95 97 -0.24626 95 98 0.56676 96 98 0.17242 4 Singlet-A 5.6651 218.85 0.0000 0.000 95 97 -0.19238 96 97 0.65840 96 99 -0.15108 5 Singlet-A 5.7367 216.12 0.0005 0.000 95 98 -0.20113 96 98 0.67209 6 Singlet-A 5.8132 213.28 0.0017 0.000 95 99 0.31509 95 100 0.21268 95 101 0.37031 95 102 0.36160 95 103 0.13663 96 99 0.10355 96 101 0.10718 96 102 0.10558 7 Singlet-A 5.8216 212.97 0.0010 0.000 95 99 0.57286 95 100 -0.15423 95 101 -0.16668 95 102 -0.21182 96 99 0.19086 8 Singlet-A 5.8935 210.38 0.0044 0.000 89 99 0.22908 91 97 0.10003 91 99 0.54932 91 100 -0.10636 92 99 -0.20311 93 99 0.10001 95 99 0.15279 96 99 -0.10086 9 Singlet-A 6.0626 204.51 0.0064 0.000 95 100 -0.23778 95 101 -0.28580 95 102 0.50373 95 103 -0.22907 96 102 0.14942 10 Singlet-A 6.0859 203.72 0.0839 0.000 95 100 -0.17086 96 100 0.56668 96 101 -0.11670 96 103 -0.23184 PT69428.500S Thu Dec 2 07:54:28 2021 GINC-DEPAZ22 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF126 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7736312 RMSD=2.395e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.9123681358 5.0378534473 0.5829361292 0 1.5499177889 1.2951144876 0.4545475988 0 0.8696630637 -2.7286083178 1.2369693844 0 1.9273179611 -0.9514536439 0.2752625294 0 2.5190450697 -3.172880066 -0.2957178131 0 4.0126221139 -4.7715253465 -0.6592125296 0 1.0990996853 0.0648164977 1.0238075206 0 2.9946111917 -0.2680480675 -0.5441307812 0 2.9232767549 1.1261967563 0.0994980177 0 -0.4053299627 -0.044506208 0.7652269334 0 1.420315745 0.0264201486 2.5187262692 0 4.3954199634 -0.8563690757 -0.3735547297 0 2.6006815949 -0.1796118098 -2.0221982351 0 -0.8107117514 -0.220945319 -0.6972468131 0 1.7002882079 -2.253604404 0.4646866893 0 -2.3403279796 -0.2657960458 -0.883208681 0 -3.0152510611 1.0378578756 -0.5250886691 0 2.354414277 -3.5657509752 -1.6130862268 0 3.5183791521 -3.9402059301 0.233516256 0 -2.9107343741 2.1446397267 -1.3770886627 0 -3.7166976686 1.1916571321 0.6748179589 0 3.2855154826 -4.5455391968 -1.8161757677 0 -3.4861152123 3.370173571 -1.0495986388 0 -4.3016423659 2.4093640957 1.0239790235 0 -4.1758607818 3.4850778056 0.1535130676 0 3.5646501582 1.1855321459 0.9849157642 0 3.1957053876 1.9150840147 -0.59953382 0 -0.8352554394 0.8772093252 1.1683868166 0 -0.8039793097 -0.8657292182 1.3623062038 0 1.134522568 -0.9319160826 2.9504861223 0 0.8576889929 0.8192678366 3.0160675983 0 2.485672233 0.1857023132 2.692004972 0 5.118742685 -0.1023894566 -0.6962290654 0 4.5470942789 -1.7426705976 -0.9889438999 0 4.5973521998 -1.1022933069 0.6704972912 0 1.6449910888 0.3303537626 -2.1439569522 0 3.3682547 0.3894723003 -2.55298971 0 2.5362437435 -1.1654987314 -2.4789649299 0 -0.4027596149 0.5957218696 -1.2988361484 0 -0.3867475999 -1.1495579013 -1.0908291897 0 -2.7559767703 -1.0741578658 -0.2740200122 0 -2.5551780726 -0.5065126938 -1.9288905336 0 1.5935791268 -3.1393357469 -2.243804681 0 3.8390545096 -3.8292938902 1.2572648036 0 -2.3704567477 2.0503148759 -2.313216932 0 -3.8087980271 0.3502843387 1.353030545 0 3.4684942546 -5.1029890531 -2.7210401447 0 -3.4009877394 4.2173740719 -1.7185347793 0 -4.8425561186 2.5151791884 1.9559814148 Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF126/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF126 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1199 A 1199 1731 1349 96 96 2375.4513047122 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0625971459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.468984 0.000000 9.704513 4.155150 0.000000 9.096580 2.285091 2.280744 0.000000 11.109189 4.633042 2.294988 2.368733 0.000000 13.319996 6.641498 4.200858 4.451369 2.217784 0.000000 7.814295 1.428610 2.810925 1.509659 3.773602 5.891636 0.000000 9.588701 2.351165 3.707031 1.509160 2.953967 4.618538 2.482377 0.000000 8.771095 1.428534 4.513390 2.310727 4.336088 6.045283 2.304018 1.537292 0.000000 6.795366 2.390418 3.008746 2.550268 4.411836 6.625107 1.530400 3.650204 3.590733 0.000000 8.304495 2.426359 3.088090 2.499283 4.400434 6.311864 1.529522 3.456329 3.053042 2.532345 0.000000 11.058556 3.662174 4.304652 2.553729 2.982124 3.944183 3.696881 1.528883 2.514270 5.000314 4.242152 0.000000 9.510762 3.068093 4.485084 2.515449 3.456451 4.993694 3.404797 1.532216 2.512130 4.101719 4.696351 2.529251 0.000000 6.790981 3.032761 3.585140 2.996035 4.467933 6.631272 2.586710 3.808693 4.048736 1.527840 3.921882 5.254745 3.659892 0.000000 9.844113 3.551918 1.229629 1.335298 1.446944 3.598606 2.459496 2.575931 3.612772 3.066605 3.081554 3.149389 3.361064 3.433207 0.000000 6.074016 4.400005 4.567783 4.474928 5.692960 7.791774 3.946603 5.345704 5.532530 2.551573 5.079468 6.780769 5.071321 1.541531 4.700509 0.000000 4.563632 4.676177 5.690666 5.387663 6.957827 9.119097 4.502640 6.150138 5.971936 3.106141 5.473762 7.650432 5.938204 2.544448 5.835211 1.511054 0.000000 11.473912 5.343252 3.320860 3.253125 1.384525 2.261287 4.659404 3.525246 5.027019 5.066727 5.554107 3.611495 3.419643 4.695158 2.542981 5.784724 7.156134 0.000000 12.320923 5.597524 3.080679 3.386127 1.366582 1.316181 4.745280 3.789962 5.102994 5.554699 5.035690 3.263094 4.480233 5.782754 2.490686 7.005199 8.248935 2.214717 0.000000 4.027272 4.896325 6.698750 5.976856 7.676450 9.812316 5.115539 6.433350 6.103542 3.957136 6.198566 7.961974 6.016146 3.235471 6.633115 2.525764 1.400640 7.770846 8.997383 0.000000 4.028808 5.272235 6.059637 6.050412 7.673045 9.852998 4.958172 6.975546 6.665174 3.535736 5.580921 8.432079 7.004538 3.510379 6.423217 2.538899 1.398377 8.045237 8.881278 2.401681 0.000000 12.837541 6.502439 4.296426 4.374502 2.187113 1.385033 5.839632 4.472097 5.997467 6.367517 6.570628 4.113760 4.424112 6.060791 3.601145 7.129989 8.517094 1.366814 2.149858 9.129338 9.388901 0.000000 2.735055 5.650660 7.835582 7.052445 8.913015 11.075682 6.020681 7.449293 6.887391 4.944175 6.927243 8.968796 7.113088 4.492001 7.798636 3.815860 2.436498 9.084952 10.205438 1.392927 2.787959 10.445149 0.000000 2.734312 5.983858 7.292909 7.117276 8.912061 11.114194 5.887692 7.928608 7.395988 4.611907 6.376009 9.394520 7.976470 4.697632 7.620975 3.826304 2.436276 9.325192 10.104188 2.787441 1.395308 10.677178 2.426513 0.000000 1.771429 6.137679 8.077195 7.546286 9.452617 11.656898 6.346716 8.123320 7.480975 5.200871 6.990975 9.622516 8.005323 5.077660 8.219393 4.302677 2.792204 9.771364 10.693108 2.395842 2.396324 11.137442 1.391557 1.389493 0.000000 9.319968 2.086251 4.758885 2.784093 4.661445 6.195996 2.708589 2.185366 1.094918 4.161971 2.879980 2.589398 3.440289 4.894041 3.946409 6.361211 6.752557 5.548782 5.180727 6.959135 7.287951 6.385077 7.656709 7.961021 8.117552 0.000000 8.768739 2.050382 5.508820 3.254399 5.141746 6.736591 3.233339 2.193074 1.088672 4.320882 4.054948 3.028421 2.601111 4.541316 4.554866 5.956876 6.273041 5.636897 5.923049 6.160024 7.066020 6.574795 6.853216 7.687023 7.574427 1.782932 0.000000 5.854619 2.524532 3.989157 3.431252 5.458769 7.664870 2.103001 4.348817 3.915493 1.094044 2.763125 5.722136 4.806492 2.164979 4.089764 2.789399 2.765149 6.135999 6.560153 3.520432 2.940272 7.436032 4.261618 3.792649 4.357819 4.414509 4.522319 0.000000 7.234540 3.321762 2.507410 2.940918 4.372011 6.522379 2.145275 4.291971 4.410770 1.090794 2.660963 5.481519 4.849468 2.158136 3.000546 2.786149 3.475000 5.110629 5.423039 4.583124 3.631722 6.353559 5.563633 4.803577 5.635627 4.840973 5.251592 1.753972 0.000000 8.820903 3.370746 2.496877 2.790292 4.180510 6.004663 2.169521 4.014100 3.945073 2.816736 1.089267 4.657081 5.238623 4.194684 2.871611 5.216849 5.760230 5.408458 4.702606 6.675118 5.763902 6.356580 7.473884 6.665394 7.452051 3.775258 4.995651 3.213851 2.506888 0.000000 7.550507 2.695737 3.968975 3.433886 5.446583 7.397179 2.143963 4.292284 3.587093 2.721692 1.092019 5.178112 5.424012 4.201703 4.081919 5.158394 5.252355 6.549629 6.121638 5.937798 5.152197 7.617485 6.473438 5.754609 6.374746 3.404022 4.442939 2.506660 2.887089 1.774143 0.000000 9.095193 2.666955 3.636182 2.728649 4.495295 6.175463 2.172574 3.307187 2.792332 3.481862 1.091046 3.759083 4.729735 4.745370 3.395290 6.022979 6.429309 5.711781 4.912613 7.036772 6.599271 6.583927 7.733221 7.334482 7.855307 2.253443 3.785384 3.718623 3.700732 1.772425 1.776725 0.000000 11.343789 4.001727 5.356208 3.442368 4.043111 4.798510 4.375387 2.136004 2.638688 5.714419 4.902131 1.093526 2.846891 5.930640 4.202533 7.463203 8.215309 4.525153 4.260801 8.365716 9.034342 4.935239 9.285857 9.900085 9.999082 2.626822 2.788839 6.315576 6.316557 5.464490 5.726009 4.300719 0.000000 11.744264 4.504983 4.410245 3.014543 2.576634 3.093274 4.382561 2.186910 3.471583 5.521538 5.020974 1.089605 2.701720 5.577349 3.237036 7.044780 8.070661 2.919079 2.716951 8.419088 8.925729 3.183075 9.522463 9.979549 10.233499 3.665473 3.918809 6.362982 5.910278 5.274664 6.017920 4.638692 1.761529 0.000000 11.320064 3.883433 4.106271 2.703340 3.088731 3.946302 3.704692 2.177169 2.845125 5.114168 3.844932 1.091467 3.476873 5.647535 3.124237 7.158571 7.997587 4.039078 3.067390 8.432470 8.624712 4.445267 9.397028 9.573338 9.913653 2.529719 3.561202 5.803409 5.450591 4.149526 4.814476 3.194467 1.771891 1.779425 0.000000 8.520297 2.773451 4.624829 2.752337 4.056181 5.817157 3.225405 2.176925 2.701938 3.578783 4.677977 3.479582 1.090062 2.902995 3.672182 4.222280 4.983889 3.995590 5.234467 4.963301 6.118418 5.154910 6.063528 7.051280 7.008065 3.769120 2.702097 4.174002 4.440940 5.273258 5.242589 4.910621 3.788157 3.748825 4.323201 0.000000 10.000510 3.629300 5.507193 3.445779 4.301952 5.535115 4.248287 2.146499 2.788630 5.043693 5.445051 2.712402 1.093053 4.613042 4.344461 5.983766 6.729185 4.189879 5.151045 6.624882 7.826800 4.990399 7.624116 8.700689 8.591950 3.631674 2.484603 5.635249 5.857697 6.084725 6.123893 5.322635 2.598787 2.895157 3.758579 1.772129 0.000000 10.165561 3.953853 4.362221 2.828847 2.965880 4.300537 3.981014 2.181537 3.471330 4.520427 5.257650 2.825748 1.088467 3.907533 3.247750 5.209305 6.284227 2.558128 4.002642 6.468440 7.389304 3.524964 7.673605 8.473898 8.579636 4.310851 3.668398 5.370553 5.099247 5.612337 6.078834 5.344832 3.313254 2.568426 3.764475 1.773171 1.765122 0.000000 6.603800 2.715963 4.370416 3.209486 4.872941 6.979402 2.816401 3.585778 3.646815 2.161077 4.268664 5.097768 3.185130 1.093289 3.956196 2.160817 2.760305 5.001861 6.188544 2.948764 3.902901 6.348510 4.155332 4.887336 4.969305 4.615597 3.895984 2.520610 3.062433 4.770079 4.500789 4.943477 5.597989 5.483171 5.635836 2.231128 3.979446 3.623857 0.000000 7.846451 3.480702 3.080684 2.694504 3.629003 5.714840 2.855545 3.536881 4.189535 2.160192 4.204437 4.844540 3.276122 1.094063 2.827413 2.154209 3.466105 3.691166 4.979119 4.159831 4.437045 5.054140 5.480488 5.697784 6.114378 5.037351 4.739976 3.068062 2.504499 4.323640 4.721387 4.933918 5.618069 4.970408 5.286375 2.725285 4.313533 3.235901 1.757704 0.000000 6.537666 4.968399 4.262107 4.716992 5.677232 7.722230 4.224125 5.813092 6.102049 2.768710 5.143163 7.155405 5.705272 2.165906 4.668520 1.094223 2.142631 5.840996 6.916601 3.406078 2.637650 7.136411 4.570198 4.026017 4.794318 6.829454 6.668137 3.094760 2.555641 5.055063 5.241023 6.153002 7.945678 7.368370 7.413795 4.983757 6.696426 5.733910 3.062087 2.507211 0.000000 6.527298 5.077248 5.166228 5.014881 5.960244 7.933373 4.732715 5.724909 6.065770 3.477580 5.989145 7.131079 5.167055 2.154451 5.185608 1.094329 2.137149 5.793338 7.304406 2.731211 3.318464 7.102122 4.082707 4.502434 4.784957 6.986099 6.379967 3.803413 3.745358 6.132143 6.152883 6.873282 7.782791 7.270066 7.633509 4.288125 6.023234 5.163276 2.498959 2.412042 1.761005 0.000000 10.825167 5.191085 3.578902 3.353194 2.157001 3.320654 4.603085 3.618850 5.045189 4.756877 5.721340 4.069408 3.134219 4.085273 2.851637 5.058070 6.453235 1.076339 3.237803 6.997173 7.448147 2.241188 8.342849 8.730413 9.105846 5.745802 5.551360 5.803010 4.890972 5.662516 6.624072 6.017801 4.903551 3.499800 4.654605 3.471507 3.962014 2.199989 4.339238 3.034841 5.202273 4.923730 0.000000 12.476715 5.669573 3.166892 3.591800 2.141275 2.142618 4.767174 4.079287 5.170683 5.708022 4.723147 3.436189 5.060496 6.201663 2.772237 7.447477 8.593454 3.242303 1.078515 9.390812 9.090577 3.203974 10.526731 10.258958 10.906749 5.029707 6.071201 6.633871 5.509221 4.310022 5.795779 4.473289 4.398131 3.146549 2.890648 5.803869 5.704181 4.769962 6.641340 5.527380 7.309586 7.879002 4.216123 0.000000 4.875900 4.858002 6.777928 5.846512 7.433660 9.487725 5.207279 6.106425 5.890569 4.210322 6.466358 7.614998 5.456142 3.194180 6.543045 2.722168 2.153655 7.372570 8.777846 1.084958 3.387921 8.703009 2.140900 3.872373 3.376801 6.844781 5.825561 3.981782 4.946376 6.991792 6.351195 7.218796 7.958448 7.999559 8.209254 4.371583 5.979022 5.868956 2.648894 3.958348 3.750904 2.592141 6.530764 9.266940 0.000000 4.876906 5.515053 5.601879 5.979894 7.427830 9.563298 4.927204 7.089988 6.891605 3.476344 5.367249 8.470319 7.263222 3.676746 6.157875 2.745310 2.151698 7.881521 8.564412 3.388182 1.084603 9.183803 3.872529 2.142657 3.376464 7.429730 7.438022 3.025508 3.241560 5.350918 4.976117 6.437414 9.170898 8.926715 8.557990 6.478668 8.171207 7.565801 4.323625 4.464572 2.405153 3.616168 7.368877 8.715945 4.289557 0.000000 13.564358 7.396014 5.296928 5.346803 3.241753 2.158026 6.807652 5.323547 6.859698 7.262838 7.613214 4.940006 5.047883 6.800125 4.625408 7.779362 9.196258 2.198144 3.175525 9.748276 10.138116 1.078430 11.088498 11.438341 11.851334 7.299922 7.336794 8.331427 7.272009 7.416973 8.648921 7.631334 5.641735 3.931320 5.364924 5.760157 5.495946 4.053581 7.034527 5.757612 7.807908 7.618381 2.756627 4.193629 9.242804 9.964699 0.000000 2.873017 6.146003 8.672954 7.686537 9.575336 11.699747 6.709319 7.899489 7.270278 5.771192 7.665732 9.398713 7.446189 5.239393 8.524262 4.682049 3.417957 9.680538 10.873558 2.157119 3.870759 11.023044 1.082807 3.406092 2.154356 8.063549 7.075950 5.106271 6.486445 8.299747 7.218027 8.388087 9.606835 9.961247 9.898473 6.383715 7.821240 8.050111 4.720369 6.187376 5.522950 4.803618 8.907457 11.225973 2.472203 4.955321 11.621702 0.000000 2.872980 6.678816 7.787409 7.789323 9.571695 11.762206 6.494344 8.684360 8.104564 5.259169 6.762704 10.106151 8.859436 5.548132 8.232501 4.696378 3.417196 10.075333 10.702529 3.870218 2.158853 11.408263 3.406532 1.082780 2.152691 8.566916 8.456029 4.400194 5.300292 6.971153 6.040918 7.724709 10.635476 10.722285 10.190704 7.979425 9.605564 9.362843 5.830090 6.524384 4.712755 5.427241 9.541257 10.775477 4.955142 2.473656 12.205924 4.298564 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5016363 0.0844518 0.0815558 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1199 RedAO= T EigKep= 1.06D-06 NBF= 1199 NBsUse= 1198 1.00D-06 EigRej= 5.28D-07 NBFU= 1198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1315 1307 1312 1315 1315 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77998763755 -1513.84780416818 -0.067816530629 -1513.84775813939 0.000046028787 -1513.84812043545 -0.000362296059 -1513.84816469550 -0.000044260049 -1513.84816926545 -0.000004569947 -1513.84816982858 -0.000000563132 -1513.84816986675 -0.000000038172 -1513.84816987287 -0.000000006122 -1513.84816987319 -0.000000000312 -1513.84816987301 0.000000000173 -1513.84816987337 -0.000000000355 -1513.84816987 12 1.507774340973e+03 -8.294961997438e+03 2.897939205805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT59502.300S Thu Dec 2 08:35:53 2021 GINC-DEPAZ22 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF126 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8481699 RMSD=2.591e-09 Dipole=1.0604358,1.3890057,-1.0526646 Quadrupole=4.1047313,-26.0136959,21.9089646,27.3251311,1.1413249,0.6505193 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.9123681358 5.0378534473 0.5829361292 0 1.5499177889 1.2951144876 0.4545475988 0 0.8696630637 -2.7286083178 1.2369693844 0 1.9273179611 -0.9514536439 0.2752625294 0 2.5190450697 -3.172880066 -0.2957178131 0 4.0126221139 -4.7715253465 -0.6592125296 0 1.0990996853 0.0648164977 1.0238075206 0 2.9946111917 -0.2680480675 -0.5441307812 0 2.9232767549 1.1261967563 0.0994980177 0 -0.4053299627 -0.044506208 0.7652269334 0 1.420315745 0.0264201486 2.5187262692 0 4.3954199634 -0.8563690757 -0.3735547297 0 2.6006815949 -0.1796118098 -2.0221982351 0 -0.8107117514 -0.220945319 -0.6972468131 0 1.7002882079 -2.253604404 0.4646866893 0 -2.3403279796 -0.2657960458 -0.883208681 0 -3.0152510611 1.0378578756 -0.5250886691 0 2.354414277 -3.5657509752 -1.6130862268 0 3.5183791521 -3.9402059301 0.233516256 0 -2.9107343741 2.1446397267 -1.3770886627 0 -3.7166976686 1.1916571321 0.6748179589 0 3.2855154826 -4.5455391968 -1.8161757677 0 -3.4861152123 3.370173571 -1.0495986388 0 -4.3016423659 2.4093640957 1.0239790235 0 -4.1758607818 3.4850778056 0.1535130676 0 3.5646501582 1.1855321459 0.9849157642 0 3.1957053876 1.9150840147 -0.59953382 0 -0.8352554394 0.8772093252 1.1683868166 0 -0.8039793097 -0.8657292182 1.3623062038 0 1.134522568 -0.9319160826 2.9504861223 0 0.8576889929 0.8192678366 3.0160675983 0 2.485672233 0.1857023132 2.692004972 0 5.118742685 -0.1023894566 -0.6962290654 0 4.5470942789 -1.7426705976 -0.9889438999 0 4.5973521998 -1.1022933069 0.6704972912 0 1.6449910888 0.3303537626 -2.1439569522 0 3.3682547 0.3894723003 -2.55298971 0 2.5362437435 -1.1654987314 -2.4789649299 0 -0.4027596149 0.5957218696 -1.2988361484 0 -0.3867475999 -1.1495579013 -1.0908291897 0 -2.7559767703 -1.0741578658 -0.2740200122 0 -2.5551780726 -0.5065126938 -1.9288905336 0 1.5935791268 -3.1393357469 -2.243804681 0 3.8390545096 -3.8292938902 1.2572648036 0 -2.3704567477 2.0503148759 -2.313216932 0 -3.8087980271 0.3502843387 1.353030545 0 3.4684942546 -5.1029890531 -2.7210401447 0 -3.4009877394 4.2173740719 -1.7185347793 0 -4.8425561186 2.5151791884 1.9559814148