Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization ipconazole_RSR CONF37 water EM64L-G16RevC.01 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616847/Gau-4723.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616847/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF37/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RSR CONF37 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7343 1.4105 0.9682 1.3383 1.4481 1.3311 1.3107 1.3146 1.3438 1.5618 1.5635 1.538 1.5355 1.5401 1.0959 1.5265 1.5302 1.0974 1.5219 1.0914 1.093 1.0908 1.093 1.5259 1.5268 1.0932 1.0892 1.0913 1.5015 1.0931 1.092 1.0922 1.0892 1.0924 1.0925 1.0918 1.0919 1.3919 1.3931 1.0785 1.3879 1.0832 1.3863 1.0841 1.3852 1.0817 1.3863 1.0816 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.7092 120.923 109.411 129.248 102.7451 102.2698 110.1063 113.3358 109.4168 106.1616 107.4063 110.2127 104.4624 115.9392 107.9323 114.3105 108.9504 105.0215 105.621 114.986 107.7749 113.687 106.7797 107.577 105.3656 112.9296 109.9165 112.963 109.4137 106.2576 103.7456 112.3529 110.4892 112.652 110.8798 106.7941 115.3749 109.8234 107.2459 109.602 107.8116 106.5801 112.5482 107.0664 108.5738 110.4886 110.3709 107.6116 111.3327 110.8905 109.6225 108.5749 109.7214 106.5774 110.0889 112.751 111.8817 107.2415 106.7659 107.8243 112.2011 110.7552 111.6767 107.0569 107.533 107.3659 121.5113 120.3808 118.0865 110.5879 123.0383 126.3662 121.3856 119.7827 118.8313 121.4878 119.7728 118.7377 119.0835 120.2226 120.6935 119.0033 120.266 120.7302 114.9764 121.6231 123.398 119.5595 119.4869 120.9531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 162.7246 -78.5413 44.8974 -173.6727 -0.4375 61.9863 -176.4185 -60.5027 -109.7656 11.8297 127.7455 0.9502 -179.9947 173.4525 -7.4924 -0.2056 -179.6485 -0.9923 179.9914 0.7498 -179.8184 134.1107 7.3669 -110.0425 11.0675 -115.6763 126.9143 -106.8266 126.4296 9.0202 -108.3576 17.836 137.7873 12.6276 138.8211 -101.2276 128.6416 -105.1648 14.7864 -66.9408 173.4308 54.5305 173.5548 53.9264 -64.9739 58.3235 -61.3049 179.7947 -31.0155 -154.7648 86.7726 96.733 -27.0164 -145.4789 -146.1502 90.1005 -28.3621 70.2971 -165.2539 -49.8171 -51.3361 73.1129 -171.4503 -170.6885 -46.2395 69.1973 -31.6546 -153.6121 87.2337 -158.6395 79.403 -39.7513 82.8894 -39.0681 -158.2224 173.0112 52.0074 -65.3985 -65.0615 173.9347 56.5288 52.9508 -68.0531 174.5411 39.2917 161.0498 -79.3278 163.0198 -75.2221 44.4004 -78.835 42.9231 162.5455 -175.3607 -55.6514 66.0922 60.0749 179.7842 -58.4722 -55.5565 64.1527 -174.1036 -64.7132 175.7187 56.1076 63.0163 -56.5519 -176.1629 179.4284 59.8602 -59.7508 96.2763 -82.0079 -141.3736 40.3422 -25.2564 156.4594 -178.2393 2.0064 0.083 -179.6713 178.3527 -2.1317 0.0107 179.5263 -0.0711 -179.8653 179.6855 -0.1087 -0.1136 179.6315 -179.6341 0.111 -179.7791 -0.0356 0.0141 179.7576 179.8698 0.1261 0.1259 -179.6178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 658 A 1037 681 2134.3000649614 47 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= 658 RedAO= T EigKep= 3.20D-06 NBF= 658 NBsUse= 654 1.00D-06 EigRej= 9.99D-07 NBFU= 654 Berny optimization. local minimum Step number 20 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00240 0.00392 0.00420 0.00456 0.00632 0.00702 0.00980 0.01002 0.01529 0.01622 0.01720 0.02211 0.02226 0.02238 0.02250 0.02267 0.02273 0.02274 0.02283 0.02415 0.02485 0.02566 0.02657 0.02733 0.03555 0.04054 0.04240 0.04271 0.04442 0.04464 0.04832 0.04938 0.05075 0.05254 0.05371 0.05441 0.05466 0.05483 0.05505 0.05579 0.05683 0.05859 0.05935 0.06177 0.06292 0.06708 0.06908 0.07224 0.08084 0.08553 0.09309 0.09690 0.10160 0.12690 0.13018 0.13182 0.14931 0.15725 0.15910 0.15963 0.15995 0.15999 0.16002 0.16006 0.16017 0.16030 0.16034 0.16062 0.16087 0.16561 0.16789 0.17816 0.18684 0.20105 0.21095 0.22011 0.22150 0.22386 0.23414 0.23739 0.24760 0.24974 0.25015 0.25674 0.26365 0.27526 0.28281 0.28470 0.29257 0.29576 0.29787 0.30183 0.30250 0.31062 0.32626 0.33242 0.33997 0.34189 0.34336 0.34482 0.34522 0.34542 0.34577 0.34584 0.34608 0.34625 0.34679 0.34716 0.34764 0.34936 0.34964 0.35053 0.35579 0.35628 0.35782 0.35802 0.36161 0.36211 0.36263 0.38870 0.42264 0.43102 0.43514 0.46960 0.47505 0.47919 0.48638 0.50728 0.52401 0.53162 0.54598 0.56512 0.59939 0.63266 -5.37178054e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.87731 2.00492 1.91683 1.86433 1.91706 1.88195 1.87333 1.97177 1.86407 1.88707 1.92111 1.91459 1.90350 1.94824 1.92312 1.90501 1.90034 1.91691 1.86853 1.91874 1.95494 1.94147 1.88560 1.87294 1.88737 1.94341 1.93087 1.94405 1.87678 1.88220 1.88386 2.11875 2.09978 2.06411 1.92781 2.14232 2.21291 2.11812 2.08776 2.07730 2.11840 2.08640 2.07839 2.07262 2.10569 2.10488 2.07249 2.10653 2.10416 2.00074 2.12543 2.15698 2.08213 2.08043 2.12062 2.83407 -1.39235 0.77049 -3.03176 -0.01220 1.19080 -2.97777 -0.93147 -1.80229 0.31232 2.35862 0.02128 -3.13718 3.02833 -0.13013 -0.00055 -3.13386 -0.02009 3.13922 0.01278 -3.13726 2.20306 -0.01848 -2.06102 0.07858 -2.14296 2.09769 -2.00767 2.05397 0.01144 -1.75668 0.45089 2.53945 0.34486 2.55244 -1.64219 2.39013 -1.68547 0.40309 -1.15374 3.04748 0.95293 3.04066 0.95869 -1.13586 1.01742 -1.06454 3.12409 -0.47652 -2.63321 1.57202 1.76001 -0.39668 -2.47463 -2.47369 1.65280 -0.42515 1.27648 -2.83570 -0.80947 -0.85801 1.31299 -2.94397 -2.94490 -0.77390 1.25233 -0.64040 -2.77444 1.42169 -2.85928 1.28987 -0.79718 1.33715 -0.79688 -2.88394 3.02092 0.90717 -1.13997 -1.14085 3.02859 0.98145 0.94282 -1.17093 3.06512 0.69867 2.82271 -1.35110 2.84754 -1.31160 0.79777 -1.35478 0.76926 2.87864 -3.07603 -0.97948 1.13507 1.03627 3.13283 -1.03581 -0.99989 1.09666 -3.07198 -1.10278 3.09436 0.99899 1.11830 -0.96774 -3.06312 -3.12332 1.07382 -1.02156 1.78547 -1.32007 -2.37077 0.80687 -0.32993 2.84771 -3.10720 0.03268 -0.00094 3.13894 3.10769 -0.03194 0.00103 -3.13860 0.00135 -3.14068 -3.13854 0.00262 -0.00153 3.13792 3.13811 -0.00563 -3.14128 -0.00186 0.00075 3.14016 3.14137 0.00195 0.00192 -3.13750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000606 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.420974e-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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7716 1.4386 0.9696 1.3644 1.4612 1.3418 1.3238 1.3299 1.3594 1.5746 1.5667 1.5415 1.5491 1.5501 1.0939 1.5333 1.5381 1.0962 1.5302 1.0917 1.0948 1.0924 1.0944 1.5355 1.5364 1.0943 1.0892 1.0909 1.5104 1.0932 1.0922 1.0947 1.0904 1.0943 1.095 1.0945 1.0945 1.3981 1.4006 1.0782 1.3953 1.0846 1.3929 1.0848 1.3896 1.0828 1.3916 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.2492 121.1727 109.3198 129.0622 102.7906 102.7866 110.2725 112.3011 108.7982 105.8942 107.967 111.4998 104.8301 115.9189 107.1561 114.5079 108.9572 105.1656 104.8491 115.2735 106.7205 114.2266 107.4915 107.806 105.1676 112.4566 109.6706 113.1592 109.2556 107.1024 103.3286 112.3002 109.7375 113.1542 110.7469 107.5617 114.874 109.826 106.8187 109.8383 107.828 107.3343 112.9765 106.8035 108.1204 110.0704 109.6979 109.0611 111.6255 110.1856 109.1496 108.8843 109.8302 107.058 109.9359 112.0115 111.2375 108.0361 107.3112 108.1378 111.3485 110.6305 111.3869 107.5317 107.8424 107.937 121.3943 120.3101 118.2643 110.4553 122.7457 126.791 121.3597 119.6197 119.0205 121.3754 119.5426 119.0819 118.7527 120.6468 120.6005 118.7454 120.6948 120.5596 114.6337 121.7784 123.5861 119.2973 119.2003 121.5023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 162.3856 -79.7717 44.1501 -173.6987 -0.6977 68.2177 -170.6235 -53.3804 -103.2658 17.893 135.1361 1.2143 -179.7499 173.4977 -7.4664 -0.029 -179.5585 -1.1446 179.8681 0.7269 -179.7532 126.2214 -1.0634 -118.0923 4.5 -122.7848 120.1863 -115.0341 117.6811 0.6522 -100.6478 25.8389 145.5035 19.7615 146.2482 -94.0872 136.9475 -96.5657 23.0989 -66.102 174.6091 54.6021 174.2179 54.929 -65.0779 58.2945 -60.9944 178.9986 -27.3007 -150.8714 90.0714 100.8432 -22.7275 -141.7847 -141.7312 94.6982 -24.359 73.1395 -162.4726 -46.3782 -49.1577 75.2302 -168.6753 -168.7272 -44.3394 71.7551 -36.6937 -158.9648 81.4557 -163.8254 73.9036 -45.676 76.6112 -45.6599 -165.2394 173.0834 51.9725 -65.3183 -65.3681 173.521 56.2302 54.0184 -67.0926 175.6166 40.0308 161.7291 -77.4125 163.1524 -75.1493 45.7091 -77.6228 44.0754 164.9339 -176.2462 -56.1222 65.0326 59.3725 179.4965 -59.3488 -57.291 62.833 -176.0123 -63.1879 177.2913 57.2348 64.0704 -55.4504 -175.5069 -178.9567 61.5225 -58.534 102.2909 -75.6419 -135.8443 46.2229 -18.9127 163.1545 -178.0276 1.8737 -0.0538 179.8475 178.0557 -1.8303 0.0591 -179.8269 0.0771 -179.9481 -179.8248 0.15 -0.0873 179.7898 179.7991 -0.3237 -179.9813 -0.1064 0.0439 179.9187 179.9865 0.1115 0.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0597792472 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.804927 0.000000 8.417166 2.954554 0.000000 8.758544 2.865897 1.338284 0.000000 7.861665 4.747107 2.175060 2.238499 0.000000 8.250670 1.410492 2.484056 3.038537 4.427306 0.000000 9.004826 2.437920 3.811452 4.494792 5.845243 1.561847 0.000000 6.706226 2.486210 2.969144 3.585894 4.324646 1.563521 2.498681 0.000000 8.081561 3.551444 4.526117 5.381829 6.286494 2.448500 1.535538 2.397969 0.000000 6.719948 3.384590 4.376096 5.064408 5.789212 2.461745 2.431530 1.526509 1.521850 0.000000 9.950755 2.726635 4.951979 5.334433 7.012348 2.629783 1.540135 3.620571 2.584007 3.350504 0.000000 8.820327 2.407734 1.448130 2.424853 3.585596 1.537978 2.498377 2.543939 3.378440 3.629592 3.708388 0.000000 6.021634 2.801134 3.437413 3.557472 4.216494 2.609115 3.781592 1.530247 3.777813 2.559056 4.568970 3.545250 0.000000 9.458900 3.098205 5.723432 5.931066 7.584781 3.293363 2.591274 3.800065 3.071779 3.279938 1.525924 4.691031 4.361107 0.000000 11.027552 4.201144 6.121092 6.638368 8.242550 3.930787 2.509596 4.871663 3.176482 4.327986 1.526815 4.747042 5.974127 2.494561 0.000000 4.520501 4.295710 4.456281 4.677439 4.696068 3.923035 4.930304 2.503599 4.514744 3.081605 5.802529 4.710731 1.501536 5.461449 7.105098 0.000000 7.863506 4.151206 1.331132 2.178762 1.314632 3.516433 4.786203 3.506008 5.181334 4.883667 6.075021 2.511605 3.846492 6.786853 7.196134 4.457966 0.000000 3.988214 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3.845196 3.502266 5.135076 4.916268 4.860186 3.940341 3.274536 3.502752 2.682636 2.434417 2.698242 0.000000 10.751657 3.788543 6.579472 6.690681 8.491389 4.269920 3.533013 4.996275 4.104925 4.450364 2.168492 5.528152 5.608020 1.094659 2.745545 6.750985 7.717619 6.898803 7.934943 8.157012 9.057040 7.871803 9.135492 4.275313 5.940679 3.806028 5.132970 5.373538 3.802626 2.453634 6.085063 5.445572 6.168980 4.987243 4.668133 0.000000 9.155463 2.501403 5.326197 5.415592 7.043098 3.044836 2.855682 3.490327 3.322910 3.140053 2.191323 4.491354 3.884896 1.090413 3.480199 5.033530 6.356013 5.229602 6.252861 6.540859 7.390880 6.475368 7.494234 3.860609 4.531686 3.405947 4.395181 4.099829 2.405378 2.518035 5.127793 4.686245 4.484252 3.220054 3.344796 1.768166 0.000000 9.415045 3.856682 6.316645 6.708074 8.142486 3.820374 2.912668 4.084826 2.807259 3.105927 2.184630 5.224140 4.868207 1.094284 2.764914 5.753729 7.253307 5.796236 6.889084 6.936782 7.880240 7.782558 7.881939 3.798953 4.950601 2.317142 3.850688 3.866794 2.480456 3.063447 5.550627 5.447528 5.659713 4.403692 4.793951 1.763126 1.769001 0.000000 10.890280 4.846717 6.600212 7.279744 8.682071 4.349159 2.807162 5.042280 2.942389 4.231705 2.187342 5.193115 6.319814 2.805482 1.095006 7.274319 7.554073 7.633737 8.098620 8.714034 9.126488 8.466399 9.388294 2.906967 5.522679 2.307324 3.466217 4.936422 4.263674 3.061742 5.180353 5.139973 6.945847 6.212680 5.783103 3.154283 3.809329 2.610283 0.000000 12.039838 4.807866 6.918908 7.319891 9.069788 4.784469 3.485828 5.817284 4.207064 5.282521 2.177939 5.572535 6.901131 2.725126 1.094491 8.073695 8.067415 8.464518 9.010432 9.674968 10.158946 8.602207 10.441721 3.588981 6.455800 3.782774 4.884058 6.169081 5.101742 2.484741 5.833307 5.228980 7.377325 6.613754 5.702345 2.500667 3.741096 3.052914 1.766066 0.000000 11.672551 4.571390 5.961653 6.594332 8.141714 4.136261 2.759391 5.265347 3.616053 4.949361 2.187455 4.526527 6.569191 3.477800 1.094521 7.727804 7.022614 8.352781 8.432631 9.527713 9.596657 7.847569 10.078781 2.340855 5.641129 3.476573 3.957793 5.800518 5.140340 2.476533 4.558519 4.140581 6.940061 6.562009 5.385278 3.735575 4.340470 3.793880 1.769593 1.770241 0.000000 7.578569 4.741273 2.127869 3.234599 2.156016 3.819690 4.897239 3.602341 5.147230 4.891117 6.302060 2.857927 3.996239 7.120222 7.284513 4.419889 1.078151 5.791847 3.847397 6.545550 4.888390 3.158250 6.146549 4.783297 2.773715 6.227893 4.768469 5.121167 5.742861 6.325117 2.536229 3.681819 3.524326 4.997158 4.422069 8.086749 6.764267 7.428568 7.533687 8.254388 7.079903 0.000000 4.877425 4.931150 6.088749 6.261366 6.540732 4.885956 5.563338 3.636290 4.960239 3.452732 6.126304 6.077517 2.743074 5.385440 7.380178 2.151664 6.249661 1.084559 3.388702 2.142780 3.872706 6.502661 3.376677 6.539576 4.239303 5.369241 5.536980 3.268019 3.012525 6.610984 6.428918 6.941523 3.614785 2.408936 5.100867 6.202250 4.582462 5.172408 7.266962 7.978936 8.085978 6.448552 0.000000 4.876368 5.064974 3.738686 4.344346 3.218966 4.373414 5.551874 3.198744 5.263806 4.240677 6.858229 4.403028 2.721919 7.092373 8.060318 2.153330 2.982185 3.387971 1.084770 3.872531 2.141392 4.018689 3.377196 5.956322 2.627553 6.236216 5.132822 4.068507 4.869119 7.107728 4.374867 5.451120 2.582602 3.747813 4.786130 8.116541 6.477020 7.175026 8.113869 8.980950 8.230302 2.846346 4.289405 0.000000 2.873813 7.254162 7.841378 8.142224 7.826575 6.974722 7.599353 5.507140 6.691695 5.233027 8.343126 7.974845 4.694185 7.654562 9.464000 3.416448 7.636924 2.158641 3.870586 1.082805 3.406755 8.101600 2.152974 8.474383 5.726065 7.039861 6.993261 4.575890 5.057714 8.929604 8.108181 8.956023 5.422414 4.714599 7.354320 8.494781 6.959966 7.252809 9.175210 10.132510 10.131630 7.611364 2.473488 4.955327 0.000000 2.872802 7.345825 6.191784 6.775593 5.362260 6.625340 7.591787 5.228492 6.921540 5.785538 8.896292 6.783345 4.681597 8.941329 10.005576 3.417399 5.299845 3.870995 2.156926 3.406181 1.082825 6.279201 2.154371 8.032832 4.658758 7.724382 6.678779 5.180735 6.344731 9.304523 6.596330 7.855099 4.794238 5.521257 7.138634 9.981997 8.333300 8.797682 9.862253 10.941564 10.248456 4.937572 4.955515 2.472922 4.298840 0.000000 9.041979 4.720524 3.141032 2.102566 2.152833 5.063510 6.591256 5.272154 7.393658 6.774281 7.342464 4.487161 4.614789 7.780670 8.698051 5.414040 3.144201 6.593772 5.386012 7.563036 6.523838 1.078866 7.514038 6.816139 5.294297 8.400862 7.602014 7.333351 7.038939 6.864794 5.198800 4.764934 3.527963 5.004553 3.781221 8.436857 7.038733 8.476250 9.314818 9.326386 8.686862 4.172246 6.939190 4.721985 8.506085 6.813181 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3310880 0.1396936 0.1078257 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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2117.5222249326 47 47 47 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 -0.0592499976 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 681 A 658 A 658 1037 681 89 89 2121.5717567007 47 47 47 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 -0.0599545374 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 681 A 658 A 658 1037 681 89 89 2116.4400521411 47 47 47 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 -0.0594910857 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 681 A 658 A 658 1037 681 89 89 2118.6706195919 47 47 47 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 -0.0596805281 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 681 A 658 A 658 1037 681 89 89 2116.7736142303 47 47 47 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 -0.0595491517 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 681 A 658 A 658 1037 681 89 89 2119.7465688722 47 47 47 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 -0.0599066816 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 681 A 658 A 658 1037 681 89 89 2118.3780156821 47 47 47 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 -0.0597204443 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 681 A 658 A 658 1037 681 89 89 2116.5854006696 47 47 47 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 -0.0594991793 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 681 A 658 A 658 1037 681 89 89 2116.8392224978 47 47 47 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 -0.0595494862 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 681 A 658 A 658 1037 681 89 89 2116.4546749328 47 47 47 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 -0.0595328871 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 681 A 658 A 658 1037 681 89 89 2116.2931104532 47 47 47 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 -0.0595197006 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 681 A 658 A 658 1037 681 89 89 2116.1779200157 47 47 47 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 -0.0595131965 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 681 A 658 A 658 1037 681 89 89 2116.2200724174 47 47 47 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 -0.0595183553 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 681 A 658 A 658 1037 681 89 89 2116.2606855947 47 47 47 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 -0.0595210196 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 681 A 658 A 658 1037 681 89 89 2116.6063553209 47 47 47 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 -0.0595499966 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 681 A 658 A 658 1037 681 89 89 2116.7159243054 47 47 47 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 -0.0595612620 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 681 A 658 A 658 1037 681 89 89 2116.7824002737 47 47 47 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 -0.0595637669 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 681 A 658 A 658 1037 681 89 89 2116.8075403535 47 47 47 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 -0.0595637957 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 681 A 658 A 658 1037 681 89 89 2116.7932499725 47 47 47 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 -0.0595625970 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= 658 RedAO= T EigKep= 1.08D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.24D-07 NBFU= 655 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= 669 668 669 669 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.74521259737 -1400.00836963794 -0.263157040567 -1400.36147909133 -0.353109453392 -1400.37988177904 -0.018402687707 -1400.39071641504 -0.010834636001 -1400.39118008751 -0.000463672478 -1400.39123176695 -0.000051679435 -1400.39123459886 -0.000002831912 -1400.39123486820 -0.000000269342 -1400.39123490654 -0.000000038332 -1400.39123490859 -0.000000002051 -1400.39123490918 -0.000000000597 -1400.39123490894 0.000000000248 -1400.39123490896 -0.000000000029 -1400.39123491 14 1.395737896706e+03 -7.547379925598e+03 2.617003268899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. 1.47125850e+00 -3.97409576e-01 -1.35240958e+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 17 8 7 7 7 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 0.012319938 0.009192994 -0.003818814 -0.001987452 -0.005034194 0.013790472 -0.008053262 0.005843542 -0.007567150 -0.007281271 -0.005879905 0.016660477 0.013938290 -0.004315247 -0.003985105 -0.000717778 0.003218443 -0.011629844 -0.003788955 -0.001227066 -0.003471056 0.003971323 0.000676113 -0.001893715 -0.002234680 0.004875104 -0.003921015 0.000750020 0.005574582 0.000935467 -0.001887740 -0.001646377 0.001265750 -0.006702904 -0.000179054 -0.005120746 0.001373039 -0.002652226 0.003832761 0.001461599 0.002667343 0.004792721 -0.005168615 0.001093395 -0.001518480 -0.000722831 -0.001146106 0.001556927 -0.000083696 0.008142641 -0.014627614 -0.003173335 0.002043679 0.003442777 0.000386106 -0.005278262 -0.002565041 -0.000330852 0.004557652 0.002498062 0.002972868 -0.002287422 -0.003228712 0.009958449 -0.009483974 0.010499756 -0.006380459 -0.004600283 0.001783912 0.000573566 -0.000323948 0.000791424 -0.000563985 -0.001330299 0.001165992 -0.000663086 0.000114420 0.000801362 0.000675201 -0.001093674 -0.001417868 0.001130101 0.000425172 -0.000625588 0.000028070 -0.000721108 0.000510444 0.001168380 -0.000938482 0.000275053 0.000867250 0.001273388 0.000123617 -0.000145021 -0.000089339 0.002232872 -0.000810021 -0.001035382 -0.001283694 -0.001244912 0.000399187 0.000050416 0.001661011 -0.001602460 0.000144362 -0.001796839 -0.000321782 0.001046290 0.001507237 -0.000931805 -0.000383287 0.000059848 0.000901234 -0.001460856 0.001033307 0.001423941 -0.000599261 -0.001036773 0.000126269 0.001859916 -0.000212328 -0.001469178 -0.001418009 -0.000871100 0.000600919 0.000267051 -0.000974488 0.000034003 0.000441940 -0.000985975 -0.000602450 -0.000256514 0.000644116 0.001036703 0.000097982 0.001093408 0.000216711 -0.000594698 0.000245228 -0.000247414 0.000519262 0.016660477 0.004193525 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39520866790 -1400.39521341524 -0.000004747335 -1400.39521343353 -0.000000018291 -1400.39521347224 -0.000000038715 -1400.39521347355 -0.000000001307 -1400.39521347387 -0.000000000318 -1400.39521347391 -0.000000000040 -1400.39521347386 0.000000000051 -1400.39521347 8 1.395098865963e+03 -7.511809471759e+03 2.599574329359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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) PT220397.100S Sat Sep 4 06:08:09 2021 1.44304309e+00 -4.45523505e-01 -1.41651206e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3952135 6.877E-9 3.36E-6 -8.6179506,-3.0299987,11.6479493,-3.8333562,8.3171308,5.276575 C01 [X(C18H24Cl1N3O1)] -1.6693892 0.0166677 -1.2248399 0.000000471 0.000002435 -0.000002507 -0.000001233 -0.000001420 -0.000001295 0.000014411 0.000003490 0.000012155 -0.000004253 0.000001436 -0.000010478 -0.000001133 -0.000010926 -0.000001571 -0.000004077 -0.000002484 0.000002757 0.000004301 -0.000002062 0.000004516 0.000001334 -0.000000337 -0.000006075 0.000001285 0.000000631 -0.000000873 -0.000000393 0.000000930 0.000000980 -0.000000064 -0.000000446 -0.000000036 -0.000011522 -0.000000687 -0.000008014 -0.000002902 0.000003886 0.000000121 0.000001859 0.000001123 0.000003375 -0.000000341 0.000000015 0.000002132 -0.000000064 0.000007277 0.000006523 -0.000007522 0.000001431 0.000003358 -0.000002359 -0.000004124 -0.000001983 0.000002827 0.000000824 -0.000006951 0.000003371 0.000003084 -0.000002613 -0.000001002 -0.000002491 -0.000002398 0.000007585 0.000007196 -0.000002388 -0.000003824 0.000000552 0.000002388 0.000001083 -0.000002753 -0.000000343 0.000001064 0.000000685 0.000001720 0.000001049 -0.000000381 0.000001156 -0.000001578 -0.000000129 0.000000390 -0.000000795 0.000000648 -0.000000087 -0.000000412 -0.000000072 0.000001389 0.000000610 -0.000002143 0.000001506 0.000000461 -0.000001830 0.000000719 0.000000355 0.000000383 0.000002645 0.000006199 -0.000000080 -0.000001137 -0.000000700 0.000000671 -0.000003059 -0.000005197 -0.000000989 0.000001041 0.000000617 -0.000000836 0.000000335 0.000001486 -0.000002057 -0.000001030 -0.000000314 -0.000001183 0.000001084 -0.000001121 -0.000001985 0.000000982 -0.000000073 -0.000000650 0.000001083 0.000000114 -0.000001738 0.000001413 0.000001596 0.000003189 0.000001841 -0.000000238 0.000000257 -0.000000431 -0.000001486 -0.000000504 0.000000518 0.000000101 0.000000269 -0.000001056 -0.000000408 0.000001571 -0.000001134 0.000000831 0.000000323 -0.000000671 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization ipconazole_RSR CONF37 water EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF37 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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/ipconazole_RSR/water/CONF37/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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7716 1.4386 0.9696 1.3644 1.4612 1.3418 1.3238 1.3299 1.3594 1.5746 1.5667 1.5415 1.5491 1.5501 1.0939 1.5333 1.5381 1.0962 1.5302 1.0917 1.0948 1.0924 1.0944 1.5355 1.5364 1.0943 1.0892 1.0909 1.5104 1.0932 1.0922 1.0947 1.0904 1.0943 1.095 1.0945 1.0945 1.3981 1.4006 1.0782 1.3953 1.0846 1.3929 1.0848 1.3896 1.0828 1.3916 1.0828 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.2492 121.1727 109.3198 129.0622 102.7906 102.7866 110.2725 112.3011 108.7982 105.8942 107.967 111.4998 104.8301 115.9189 107.1561 114.5079 108.9572 105.1656 104.8491 115.2735 106.7205 114.2266 107.4915 107.806 105.1676 112.4566 109.6706 113.1592 109.2556 107.1024 103.3286 112.3002 109.7375 113.1542 110.7469 107.5617 114.874 109.826 106.8187 109.8383 107.828 107.3343 112.9765 106.8035 108.1204 110.0704 109.6979 109.0611 111.6255 110.1856 109.1496 108.8843 109.8302 107.058 109.9359 112.0115 111.2375 108.0361 107.3112 108.1378 111.3485 110.6305 111.3869 107.5317 107.8424 107.937 121.3943 120.3101 118.2643 110.4553 122.7457 126.791 121.3597 119.6197 119.0205 121.3754 119.5426 119.0819 118.7527 120.6468 120.6005 118.7454 120.6948 120.5596 114.6337 121.7784 123.5861 119.2973 119.2003 121.5023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 162.3856 -79.7717 44.1501 -173.6987 -0.6977 68.2177 -170.6235 -53.3804 -103.2658 17.893 135.1361 1.2143 -179.7499 173.4977 -7.4664 -0.029 -179.5585 -1.1446 179.8681 0.7269 -179.7532 126.2214 -1.0634 -118.0923 4.5 -122.7848 120.1863 -115.0341 117.6811 0.6522 -100.6478 25.8389 145.5035 19.7615 146.2482 -94.0872 136.9475 -96.5657 23.0989 -66.102 174.6091 54.6021 174.2179 54.929 -65.0779 58.2945 -60.9944 178.9986 -27.3007 -150.8714 90.0714 100.8432 -22.7275 -141.7847 -141.7312 94.6982 -24.359 73.1395 -162.4726 -46.3782 -49.1577 75.2302 -168.6753 -168.7272 -44.3394 71.7551 -36.6937 -158.9648 81.4557 -163.8254 73.9036 -45.676 76.6112 -45.6599 -165.2394 173.0834 51.9725 -65.3183 -65.3681 173.521 56.2302 54.0184 -67.0926 175.6166 40.0308 161.7291 -77.4125 163.1524 -75.1493 45.7091 -77.6228 44.0754 164.9339 -176.2462 -56.1222 65.0326 59.3725 179.4965 -59.3488 -57.291 62.833 -176.0123 -63.1879 177.2913 57.2348 64.0704 -55.4504 -175.5069 -178.9567 61.5225 -58.534 102.2909 -75.6419 -135.8443 46.2229 -18.9127 163.1545 -178.0276 1.8737 -0.0538 179.8475 178.0557 -1.8303 0.0591 -179.8269 0.0771 -179.9481 -179.8248 0.15 -0.0873 179.7898 179.7991 -0.3237 -179.9813 -0.1064 0.0439 179.9187 179.9865 0.1115 0.1092 -179.7658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00221 0.00267 0.00340 0.00509 0.00557 0.00646 0.00836 0.01025 0.01067 0.01429 0.01612 0.01722 0.01746 0.01925 0.02055 0.02105 0.02247 0.02447 0.02569 0.02646 0.02852 0.02897 0.03638 0.03815 0.03834 0.03910 0.04007 0.04196 0.04245 0.04271 0.04363 0.04420 0.04466 0.04542 0.04562 0.04589 0.04687 0.04789 0.04888 0.05145 0.05409 0.05494 0.05773 0.05986 0.06177 0.06339 0.06925 0.07341 0.07590 0.08006 0.08249 0.08386 0.09301 0.11106 0.11150 0.11441 0.11754 0.11782 0.11876 0.11940 0.12089 0.12530 0.12653 0.12985 0.13389 0.14029 0.14238 0.14515 0.14955 0.15073 0.17091 0.17622 0.17948 0.18120 0.18385 0.18797 0.19297 0.19470 0.20019 0.20590 0.21478 0.22060 0.22681 0.23138 0.24025 0.24759 0.25158 0.25479 0.25603 0.26355 0.27266 0.27965 0.28596 0.29103 0.29331 0.30557 0.31565 0.31993 0.32504 0.32532 0.32712 0.32803 0.32825 0.32959 0.33046 0.33141 0.33329 0.33536 0.33672 0.33909 0.33933 0.34046 0.34122 0.34398 0.34716 0.34892 0.35509 0.35787 0.35993 0.36137 0.36693 0.37198 0.37508 0.40516 0.40789 0.41688 0.42687 0.46035 0.46122 0.46668 0.49331 0.50094 0.50962 0.55731 Angle between quadratic step and forces= 67.46 degrees. 1 2 0.00011713 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 D136 D137 D138 D139 D140 D141 3.34776 2.71850 1.83232 2.57842 2.76129 2.53561 2.50167 2.51311 2.56896 2.97553 2.96065 2.91294 2.92731 2.92921 2.06721 2.89758 2.90652 2.07151 2.89175 2.06304 2.06879 2.06432 2.06811 2.90172 2.90338 2.06798 2.05829 2.06147 2.85415 2.06588 2.06402 2.06861 2.06058 2.06790 2.06926 2.06829 2.06835 2.64195 2.64683 2.03741 2.63679 2.04952 2.63211 2.04992 2.62593 2.04621 2.62973 2.04624 2.03876 1.88930 2.11486 1.90799 2.25256 1.79403 1.79396 1.92462 1.96002 1.89889 1.84820 1.88438 1.94604 1.82963 2.02317 1.87023 1.99854 1.90166 1.83549 1.82996 2.01190 1.86262 1.99363 1.87608 1.88157 1.83552 1.96274 1.91411 1.97500 1.90687 1.86929 1.80343 1.96001 1.91528 1.97491 1.93290 1.87731 2.00493 1.91682 1.86434 1.91704 1.88195 1.87334 1.97181 1.86407 1.88706 1.92109 1.91459 1.90348 1.94823 1.92310 1.90502 1.90039 1.91690 1.86851 1.91874 1.95497 1.94146 1.88558 1.87293 1.88736 1.94340 1.93087 1.94407 1.87678 1.88221 1.88386 2.11873 2.09981 2.06410 1.92781 2.14232 2.21292 2.11813 2.08776 2.07730 2.11840 2.08641 2.07837 2.07263 2.10568 2.10488 2.07250 2.10652 2.10416 2.00074 2.12543 2.15698 2.08213 2.08044 2.12062 2.83416 -1.39228 0.77056 -3.03161 -0.01218 1.19062 -2.97794 -0.93166 -1.80233 0.31229 2.35857 0.02119 -3.13723 3.02811 -0.13031 -0.00051 -3.13389 -0.01998 3.13929 0.01269 -3.13729 2.20298 -0.01856 -2.06110 0.07854 -2.14300 2.09765 -2.00772 2.05392 0.01138 -1.75664 0.45097 2.53952 0.34490 2.55251 -1.64213 2.39019 -1.68539 0.40315 -1.15370 3.04750 0.95299 3.04068 0.95869 -1.13582 1.01743 -1.06455 3.12411 -0.47649 -2.63320 1.57204 1.76005 -0.39667 -2.47461 -2.47368 1.65280 -0.42515 1.27652 -2.83568 -0.80945 -0.85796 1.31301 -2.94394 -2.94485 -0.77387 1.25236 -0.64043 -2.77446 1.42167 -2.85929 1.28986 -0.79720 1.33712 -0.79692 -2.88397 3.02088 0.90709 -1.14002 -1.14089 3.02851 0.98140 0.94280 -1.17099 3.06509 0.69867 2.82270 -1.35110 2.84755 -1.31160 0.79777 -1.35477 0.76926 2.87864 -3.07608 -0.97952 1.13503 1.03625 3.13280 -1.03583 -0.99992 1.09664 -3.07199 -1.10284 3.09432 0.99894 1.11824 -0.96779 -3.06317 -3.12338 1.07377 -1.02161 1.78531 -1.32020 -2.37093 0.80674 -0.33009 2.84758 -3.10717 0.03270 -0.00094 3.13893 3.10766 -0.03194 0.00103 -3.13857 0.00134 -3.14069 -3.13853 0.00262 -0.00152 3.13792 3.13809 -0.00565 -3.14127 -0.00186 0.00077 3.14017 3.14136 0.00195 0.00191 -3.13750 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 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0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00003 -0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00022 -0.00020 -0.00021 -0.00019 0.00004 0.00023 0.00024 0.00027 -0.00005 -0.00003 -0.00000 -0.00001 0.00006 0.00024 0.00031 -0.00006 -0.00001 -0.00003 -0.00010 0.00005 0.00000 0.00008 0.00009 0.00009 0.00005 0.00005 0.00006 0.00007 0.00007 0.00007 -0.00007 -0.00010 -0.00009 -0.00006 -0.00009 -0.00008 -0.00006 -0.00009 -0.00008 -0.00002 -0.00002 -0.00007 -0.00001 -0.00001 -0.00006 -0.00001 -0.00000 -0.00005 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00007 0.00007 0.00007 0.00003 0.00007 0.00004 0.00002 0.00005 0.00003 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00006 0.00006 0.00006 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00009 0.00007 0.00008 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 0.00014 0.00011 0.00014 0.00011 0.00015 0.00011 -0.00004 -0.00003 -0.00000 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00003 -0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00003 -0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00022 -0.00020 -0.00021 -0.00019 0.00004 0.00023 0.00024 0.00027 -0.00005 -0.00003 -0.00000 -0.00001 0.00006 0.00024 0.00031 -0.00006 -0.00001 -0.00003 -0.00010 0.00005 0.00000 0.00008 0.00009 0.00009 0.00005 0.00005 0.00006 0.00007 0.00007 0.00007 -0.00007 -0.00010 -0.00009 -0.00006 -0.00009 -0.00008 -0.00006 -0.00009 -0.00008 -0.00002 -0.00002 -0.00007 -0.00001 -0.00001 -0.00006 -0.00001 -0.00000 -0.00005 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00007 0.00007 0.00007 0.00003 0.00007 0.00004 0.00002 0.00005 0.00003 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00006 0.00006 0.00006 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00009 0.00007 0.00008 0.00009 0.00008 0.00009 0.00009 0.00008 0.00009 0.00014 0.00011 0.00014 0.00011 0.00015 0.00011 -0.00004 -0.00003 -0.00000 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 3.34777 2.71849 1.83231 2.57838 2.76131 2.53559 2.50168 2.51312 2.56895 2.97550 2.96068 2.91293 2.92732 2.92921 2.06721 2.89758 2.90652 2.07151 2.89175 2.06304 2.06878 2.06433 2.06811 2.90172 2.90338 2.06798 2.05829 2.06147 2.85416 2.06589 2.06402 2.06860 2.06058 2.06789 2.06926 2.06829 2.06835 2.64194 2.64684 2.03741 2.63681 2.04952 2.63210 2.04992 2.62592 2.04620 2.62974 2.04624 2.03876 1.88933 2.11487 1.90800 2.25257 1.79403 1.79396 1.92461 1.96005 1.89887 1.84820 1.88439 1.94602 1.82964 2.02315 1.87022 1.99854 1.90167 1.83550 1.82997 2.01191 1.86264 1.99360 1.87609 1.88157 1.83552 1.96274 1.91411 1.97498 1.90688 1.86929 1.80343 1.96001 1.91528 1.97491 1.93290 1.87730 2.00491 1.91684 1.86433 1.91707 1.88195 1.87333 1.97176 1.86408 1.88705 1.92113 1.91459 1.90350 1.94825 1.92312 1.90500 1.90034 1.91691 1.86853 1.91874 1.95494 1.94146 1.88560 1.87294 1.88737 1.94341 1.93087 1.94405 1.87678 1.88220 1.88386 2.11876 2.09977 2.06411 1.92781 2.14233 2.21291 2.11812 2.08776 2.07730 2.11840 2.08639 2.07839 2.07262 2.10569 2.10488 2.07249 2.10654 2.10416 2.00073 2.12543 2.15699 2.08213 2.08043 2.12063 2.83395 -1.39248 0.77035 -3.03180 -0.01214 1.19085 -2.97770 -0.93139 -1.80237 0.31226 2.35857 0.02119 -3.13717 3.02835 -0.13000 -0.00056 -3.13389 -0.02000 3.13919 0.01274 -3.13728 2.20306 -0.01847 -2.06101 0.07859 -2.14294 2.09770 -2.00765 2.05399 0.01146 -1.75670 0.45087 2.53943 0.34484 2.55242 -1.64221 2.39012 -1.68548 0.40307 -1.15372 3.04748 0.95292 3.04067 0.95869 -1.13588 1.01742 -1.06456 3.12406 -0.47651 -2.63321 1.57203 1.76001 -0.39669 -2.47463 -2.47369 1.65280 -0.42515 1.27649 -2.83569 -0.80946 -0.85800 1.31301 -2.94395 -2.94490 -0.77389 1.25234 -0.64038 -2.77441 1.42172 -2.85924 1.28991 -0.79714 1.33719 -0.79685 -2.88390 3.02091 0.90716 -1.13998 -1.14087 3.02856 0.98143 0.94281 -1.17094 3.06511 0.69866 2.82270 -1.35112 2.84753 -1.31162 0.79775 -1.35480 0.76925 2.87862 -3.07601 -0.97946 1.13509 1.03629 3.13284 -1.03580 -0.99988 1.09668 -3.07196 -1.10275 3.09439 0.99902 1.11833 -0.96771 -3.06309 -3.12329 1.07385 -1.02152 1.78546 -1.32009 -2.37079 0.80685 -0.32994 2.84769 -3.10721 0.03267 -0.00094 3.13893 3.10770 -0.03194 0.00103 -3.13860 0.00135 -3.14067 -3.13853 0.00262 -0.00153 3.13792 3.13811 -0.00562 -3.14128 -0.00187 0.00075 3.14016 3.14137 0.00195 0.00192 -3.13750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000605 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.422523e-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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7716 1.4386 0.9696 1.3644 1.4612 1.3418 1.3238 1.3299 1.3594 1.5746 1.5667 1.5415 1.5491 1.5501 1.0939 1.5333 1.5381 1.0962 1.5302 1.0917 1.0948 1.0924 1.0944 1.5355 1.5364 1.0943 1.0892 1.0909 1.5104 1.0932 1.0922 1.0947 1.0904 1.0943 1.095 1.0945 1.0945 1.3981 1.4006 1.0782 1.3953 1.0846 1.3929 1.0848 1.3896 1.0828 1.3916 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.2492 121.1727 109.3198 129.0622 102.7906 102.7866 110.2725 112.3011 108.7982 105.8942 107.967 111.4998 104.8301 115.9189 107.1561 114.5079 108.9572 105.1656 104.8491 115.2735 106.7205 114.2266 107.4915 107.806 105.1676 112.4566 109.6706 113.1592 109.2556 107.1024 103.3286 112.3002 109.7375 113.1542 110.7469 107.5617 114.874 109.826 106.8187 109.8383 107.828 107.3343 112.9765 106.8035 108.1204 110.0704 109.6979 109.0611 111.6255 110.1856 109.1496 108.8843 109.8302 107.058 109.9359 112.0115 111.2375 108.0361 107.3112 108.1378 111.3485 110.6305 111.3869 107.5317 107.8424 107.937 121.3943 120.3101 118.2643 110.4553 122.7457 126.791 121.3597 119.6197 119.0205 121.3754 119.5426 119.0819 118.7527 120.6468 120.6005 118.7454 120.6948 120.5596 114.6337 121.7784 123.5861 119.2973 119.2003 121.5023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 162.3856 -79.7717 44.1501 -173.6987 -0.6977 68.2177 -170.6235 -53.3804 -103.2658 17.893 135.1361 1.2143 -179.7499 173.4977 -7.4664 -0.029 -179.5585 -1.1446 179.8681 0.7269 -179.7532 126.2214 -1.0634 -118.0923 4.5 -122.7848 120.1863 -115.0341 117.6811 0.6522 -100.6478 25.8389 145.5035 19.7615 146.2482 -94.0872 136.9475 -96.5657 23.0989 -66.102 174.6091 54.6021 174.2179 54.929 -65.0779 58.2945 -60.9944 178.9986 -27.3007 -150.8714 90.0714 100.8432 -22.7275 -141.7847 -141.7312 94.6982 -24.359 73.1395 -162.4726 -46.3782 -49.1577 75.2302 -168.6753 -168.7272 -44.3394 71.7551 -36.6937 -158.9648 81.4557 -163.8254 73.9036 -45.676 76.6112 -45.6599 -165.2394 173.0834 51.9725 -65.3183 -65.3681 173.521 56.2302 54.0184 -67.0926 175.6166 40.0308 161.7291 -77.4125 163.1524 -75.1493 45.7091 -77.6228 44.0754 164.9339 -176.2462 -56.1222 65.0326 59.3725 179.4965 -59.3488 -57.291 62.833 -176.0123 -63.1879 177.2913 57.2348 64.0704 -55.4504 -175.5069 -178.9567 61.5225 -58.534 102.2909 -75.6419 -135.8443 46.2229 -18.9127 163.1545 -178.0276 1.8737 -0.0538 179.8475 178.0557 -1.8303 0.0591 -179.8269 0.0771 -179.9481 -179.8248 0.15 -0.0873 179.7898 179.7991 -0.3237 -179.9813 -0.1064 0.0439 179.9187 179.9865 0.1115 0.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2116.7932499725 47 47 47 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 -0.0595625970 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.878451 0.000000 8.510260 2.968626 0.000000 8.982792 2.939561 1.364439 0.000000 7.933476 4.746702 2.194584 2.258503 0.000000 8.310708 1.438567 2.503937 3.133004 4.445736 0.000000 9.057794 2.473552 3.848366 4.583161 5.887971 1.574581 0.000000 6.761737 2.496912 3.014675 3.731797 4.357564 1.566706 2.507002 0.000000 8.098445 3.542612 4.651795 5.540282 6.412245 2.475384 1.549068 2.403046 0.000000 6.786058 3.312851 4.460425 5.194464 5.868401 2.457024 2.445753 1.533334 1.530250 0.000000 10.139242 2.751037 4.935203 5.358290 7.019641 2.648713 1.550070 3.698359 2.606612 3.416894 0.000000 8.890767 2.423777 1.461210 2.461872 3.617665 1.541463 2.520480 2.569217 3.498052 3.705922 3.665081 0.000000 6.072792 2.835941 3.347933 3.604684 4.051552 2.622557 3.844106 1.538066 3.812190 2.579197 4.752335 3.496032 0.000000 9.787596 3.079156 5.749308 5.994793 7.640698 3.334731 2.600549 3.946062 3.068612 3.365557 1.535522 4.685581 4.660602 0.000000 11.206616 4.243900 6.098806 6.649268 8.245859 3.951285 2.525610 4.941517 3.225119 4.426030 1.536402 4.702409 6.151431 2.513884 0.000000 4.562993 4.333764 4.428847 4.787725 4.592812 3.945281 4.980970 2.521718 4.535659 3.116023 5.984447 4.700043 1.510353 5.775853 7.282341 0.000000 7.857581 4.130319 1.341789 2.207598 1.329879 3.498179 4.800818 3.481770 5.287770 4.937081 6.056318 2.531120 3.630571 6.813773 7.176776 4.295000 0.000000 4.029210 5.150637 5.749998 6.031361 5.952234 4.897524 5.702914 3.473568 5.045734 3.522353 6.508863 5.885300 2.536864 5.991326 7.757469 1.398061 5.690138 0.000000 4.027360 5.224296 4.487859 5.000454 4.157114 4.619667 5.697980 3.224905 5.216263 3.976270 6.906941 4.982230 2.525515 6.916706 8.128959 1.400640 3.936214 2.402275 0.000000 2.734707 6.518971 6.847597 7.191081 6.777175 6.162111 6.901981 4.660727 6.068573 4.594997 7.773971 7.050959 3.824406 7.248293 8.941331 2.435552 6.581478 1.395331 2.787784 0.000000 2.735032 6.575837 5.814962 6.340140 5.251779 5.939439 6.896036 4.474827 6.211030 4.953617 8.111639 6.306912 3.815046 8.035879 9.266905 2.435828 5.122774 2.788177 1.392852 2.426594 0.000000 8.616190 4.087641 2.100950 1.323826 1.359436 4.193529 5.704417 4.409901 6.470895 5.935980 6.588788 3.502139 3.973005 7.137874 7.898318 4.834632 2.101640 6.112969 4.768971 7.113954 5.984330 0.000000 1.771559 7.111129 6.854204 7.302246 6.461949 6.583962 7.407582 5.048927 6.569346 5.195225 8.476018 7.210306 4.301303 8.161029 9.615792 2.791435 6.324012 2.396510 2.396013 1.389585 1.391593 7.039445 0.000000 9.707941 3.159330 3.864175 4.742096 5.972552 2.166134 1.093919 3.218483 2.167316 3.311083 2.118153 2.409864 4.627296 3.478695 2.564754 5.734435 4.789614 6.576397 6.259692 7.723112 7.450685 5.873793 8.091410 0.000000 6.508307 3.327460 2.828213 3.835333 3.958211 2.155095 2.995589 1.096199 2.738278 2.136156 4.411655 2.525294 2.144400 4.875891 5.486803 2.691308 2.937648 3.813413 2.889949 4.787913 4.081390 4.334621 4.876321 3.399167 0.000000 8.618823 4.268793 5.701344 6.531615 7.493705 3.410346 2.209847 3.383892 1.091713 2.201716 2.681322 4.491803 4.670695 2.892742 2.905275 5.313875 6.377198 5.598145 6.081658 6.557717 6.977778 7.505721 7.172962 2.765584 3.788426 0.000000 8.031166 4.254245 4.684210 5.770598 6.341541 2.961188 2.177104 2.769881 1.094754 2.155247 3.448653 3.559623 4.258673 4.124317 3.826948 4.802736 5.121077 5.428226 5.202062 6.305672 6.108738 6.606316 6.592506 2.314343 2.657114 1.758769 0.000000 5.957917 4.332236 5.104561 5.916692 6.236031 3.419284 3.419031 2.194453 2.202178 1.092394 4.435260 4.490146 2.975556 4.313324 5.296626 2.959805 5.330547 3.162385 3.646334 3.971338 4.369370 6.491201 4.490545 4.155722 2.413245 2.684686 2.443692 0.000000 7.025337 3.257500 5.034374 5.532369 6.434901 2.863796 2.830766 2.163846 2.173905 1.094398 3.320029 4.320165 2.725959 2.788066 4.421401 3.326752 5.636321 3.416514 4.458356 4.577061 5.405727 6.313982 5.434913 3.859612 3.036562 2.475881 3.058096 1.764222 0.000000 10.706886 2.458340 4.684232 4.898031 6.789300 2.753869 2.140535 4.087590 3.503711 4.163755 1.094327 3.516171 4.975304 2.141098 2.135409 6.351893 5.929825 6.985625 7.255027 8.313123 8.540997 6.190712 8.991304 2.480817 4.803486 3.738610 4.266059 5.234412 4.054352 0.000000 8.781823 3.366614 2.059538 3.318759 3.920619 2.171364 2.700688 2.814711 3.351656 3.759925 4.066343 1.089201 3.969723 5.182740 4.855101 4.933247 2.641599 6.125822 5.011079 7.165439 6.227369 4.147621 7.189036 2.315064 2.394626 4.354256 3.077592 4.369886 4.581776 4.120582 0.000000 9.966426 2.630367 2.077662 2.697709 4.220807 2.167881 2.781576 3.512907 4.064987 4.504713 3.569197 1.090883 4.396950 4.763895 4.467105 5.699341 3.270028 6.844070 6.042731 8.059035 7.381465 3.882900 8.272366 2.442735 3.589614 4.930253 4.190198 5.381654 5.002189 3.154130 1.775515 0.000000 6.519407 2.852608 2.705667 2.725321 3.110984 2.819030 4.288467 2.172826 4.546501 3.511930 5.203954 3.274859 1.093217 5.284321 6.640086 2.131924 2.929875 3.314550 2.722446 4.496891 4.073800 2.924856 4.777357 4.925005 2.524520 5.486548 4.907791 3.962445 3.721598 5.217385 3.873337 4.118930 0.000000 6.537929 2.652014 4.024772 4.024735 4.853604 2.903692 3.978463 2.158882 4.038031 2.791832 4.541774 4.043101 1.092233 4.146079 6.003019 2.143217 4.524859 2.639630 3.404765 4.027386 4.569022 4.514324 4.794399 4.905872 3.046511 4.728497 4.714884 3.321906 2.494339 4.730041 4.668609 4.781169 1.757447 0.000000 8.824722 0.969620 2.504941 2.124008 4.040750 1.970594 3.294886 2.816972 4.320112 3.933861 3.688297 2.462069 2.781838 4.016357 5.150179 4.274735 3.641484 5.215098 5.046687 6.560657 6.424120 3.226993 7.056299 3.845196 3.502266 5.135076 4.916268 4.860186 3.940341 3.274536 3.502752 2.682636 2.434417 2.698242 0.000000 10.751657 3.788543 6.579472 6.690681 8.491389 4.269920 3.533013 4.996275 4.104925 4.450364 2.168492 5.528152 5.608020 1.094659 2.745545 6.750985 7.717619 6.898803 7.934943 8.157012 9.057040 7.871803 9.135492 4.275313 5.940679 3.806028 5.132970 5.373538 3.802626 2.453634 6.085063 5.445572 6.168980 4.987243 4.668133 0.000000 9.155463 2.501403 5.326197 5.415592 7.043098 3.044836 2.855682 3.490327 3.322910 3.140053 2.191323 4.491354 3.884896 1.090413 3.480199 5.033530 6.356013 5.229602 6.252861 6.540859 7.390880 6.475368 7.494234 3.860609 4.531686 3.405947 4.395181 4.099829 2.405378 2.518035 5.127793 4.686245 4.484252 3.220054 3.344796 1.768166 0.000000 9.415045 3.856682 6.316645 6.708074 8.142486 3.820374 2.912668 4.084826 2.807259 3.105927 2.184630 5.224140 4.868207 1.094284 2.764914 5.753729 7.253307 5.796236 6.889084 6.936782 7.880240 7.782558 7.881939 3.798953 4.950601 2.317142 3.850688 3.866794 2.480456 3.063447 5.550627 5.447528 5.659713 4.403692 4.793951 1.763126 1.769001 0.000000 10.890280 4.846717 6.600212 7.279744 8.682071 4.349159 2.807162 5.042280 2.942389 4.231705 2.187342 5.193115 6.319814 2.805482 1.095006 7.274319 7.554073 7.633737 8.098620 8.714034 9.126488 8.466399 9.388294 2.906967 5.522679 2.307324 3.466217 4.936422 4.263674 3.061742 5.180353 5.139973 6.945847 6.212680 5.783103 3.154283 3.809329 2.610283 0.000000 12.039838 4.807866 6.918908 7.319891 9.069788 4.784469 3.485828 5.817284 4.207064 5.282521 2.177939 5.572535 6.901131 2.725126 1.094491 8.073695 8.067415 8.464518 9.010432 9.674968 10.158946 8.602207 10.441721 3.588981 6.455800 3.782774 4.884058 6.169081 5.101742 2.484741 5.833307 5.228980 7.377325 6.613754 5.702345 2.500667 3.741096 3.052914 1.766066 0.000000 11.672551 4.571390 5.961653 6.594332 8.141714 4.136261 2.759391 5.265347 3.616053 4.949361 2.187455 4.526527 6.569191 3.477800 1.094521 7.727804 7.022614 8.352781 8.432631 9.527713 9.596657 7.847569 10.078781 2.340855 5.641129 3.476573 3.957793 5.800518 5.140340 2.476533 4.558519 4.140581 6.940061 6.562009 5.385278 3.735575 4.340470 3.793880 1.769593 1.770241 0.000000 7.578569 4.741273 2.127869 3.234599 2.156016 3.819690 4.897239 3.602341 5.147230 4.891117 6.302060 2.857927 3.996239 7.120222 7.284513 4.419889 1.078151 5.791847 3.847397 6.545550 4.888390 3.158250 6.146549 4.783297 2.773715 6.227893 4.768469 5.121167 5.742861 6.325117 2.536229 3.681819 3.524326 4.997158 4.422069 8.086749 6.764267 7.428568 7.533687 8.254388 7.079903 0.000000 4.877425 4.931150 6.088749 6.261366 6.540732 4.885956 5.563338 3.636290 4.960239 3.452732 6.126304 6.077517 2.743074 5.385440 7.380178 2.151664 6.249661 1.084559 3.388702 2.142780 3.872706 6.502661 3.376677 6.539576 4.239303 5.369241 5.536980 3.268019 3.012525 6.610984 6.428918 6.941523 3.614785 2.408936 5.100867 6.202250 4.582462 5.172408 7.266962 7.978936 8.085978 6.448552 0.000000 4.876368 5.064974 3.738686 4.344346 3.218966 4.373414 5.551874 3.198744 5.263806 4.240677 6.858229 4.403028 2.721919 7.092373 8.060318 2.153330 2.982185 3.387971 1.084770 3.872531 2.141392 4.018689 3.377196 5.956322 2.627553 6.236216 5.132822 4.068507 4.869119 7.107728 4.374867 5.451120 2.582602 3.747813 4.786130 8.116541 6.477020 7.175026 8.113869 8.980950 8.230302 2.846346 4.289405 0.000000 2.873813 7.254162 7.841378 8.142224 7.826575 6.974722 7.599353 5.507140 6.691695 5.233027 8.343126 7.974845 4.694185 7.654562 9.464000 3.416448 7.636924 2.158641 3.870586 1.082805 3.406755 8.101600 2.152974 8.474383 5.726065 7.039861 6.993261 4.575890 5.057714 8.929604 8.108181 8.956023 5.422414 4.714599 7.354320 8.494781 6.959966 7.252809 9.175210 10.132510 10.131630 7.611364 2.473488 4.955327 0.000000 2.872802 7.345825 6.191784 6.775593 5.362260 6.625340 7.591787 5.228492 6.921540 5.785538 8.896292 6.783345 4.681597 8.941329 10.005576 3.417399 5.299845 3.870995 2.156926 3.406181 1.082825 6.279201 2.154371 8.032832 4.658758 7.724382 6.678779 5.180735 6.344731 9.304523 6.596330 7.855099 4.794238 5.521257 7.138634 9.981997 8.333300 8.797682 9.862253 10.941564 10.248456 4.937572 4.955515 2.472922 4.298840 0.000000 9.041979 4.720524 3.141032 2.102566 2.152833 5.063510 6.591256 5.272154 7.393658 6.774281 7.342464 4.487161 4.614789 7.780670 8.698051 5.414040 3.144201 6.593772 5.386012 7.563036 6.523838 1.078866 7.514038 6.816139 5.294297 8.400862 7.602014 7.333351 7.038939 6.864794 5.198800 4.764934 3.527963 5.004553 3.781221 8.436857 7.038733 8.476250 9.314818 9.326386 8.686862 4.172246 6.939190 4.721985 8.506085 6.813181 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3310880 0.1396936 0.1078257 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= 658 RedAO= T EigKep= 1.08D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.24D-07 NBFU= 655 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= 669 668 669 669 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39521347387 -1400.39521347 1 1.395098867211e+03 -7.511809464921e+03 2.599574321273e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14553 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= 810000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 2.46D+02 7.00D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 4.12D+01 1.16D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 2.98D-01 4.14D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.18D-03 2.31D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.31D-06 2.30D-04. 117 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 6.36D-09 8.93D-06. 35 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 1.03D-11 2.75D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.17D-14 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 860 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.006 -4.916 337.197 22.959 -13.320 313.530 392.027 -2.986 343.497 29.860 -17.417 329.866 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT151037.800S Sat Sep 4 07:53:11 2021 1.44304235e+00 -4.45522197e-01 -1.41651259e+00 3.88005548e+02 -4.91570719e+00 3.37196822e+02 2.29589536e+01 -1.33204396e+01 3.13530374e+02 -8.3344 -3.7499 -0.0015 -0.0010 0.0009 7.7643 21.5071 30.4895 36.5060 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 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF37/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSR CONF37 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 681 A 658 A 658 1037 681 89 89 2116.7932499725 47 47 47 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 -0.0595625970 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.878451 0.000000 8.510260 2.968626 0.000000 8.982792 2.939561 1.364439 0.000000 7.933476 4.746702 2.194584 2.258503 0.000000 8.310708 1.438567 2.503937 3.133004 4.445736 0.000000 9.057794 2.473552 3.848366 4.583161 5.887971 1.574581 0.000000 6.761737 2.496912 3.014675 3.731797 4.357564 1.566706 2.507002 0.000000 8.098445 3.542612 4.651795 5.540282 6.412245 2.475384 1.549068 2.403046 0.000000 6.786058 3.312851 4.460425 5.194464 5.868401 2.457024 2.445753 1.533334 1.530250 0.000000 10.139242 2.751037 4.935203 5.358290 7.019641 2.648713 1.550070 3.698359 2.606612 3.416894 0.000000 8.890767 2.423777 1.461210 2.461872 3.617665 1.541463 2.520480 2.569217 3.498052 3.705922 3.665081 0.000000 6.072792 2.835941 3.347933 3.604684 4.051552 2.622557 3.844106 1.538066 3.812190 2.579197 4.752335 3.496032 0.000000 9.787596 3.079156 5.749308 5.994793 7.640698 3.334731 2.600549 3.946062 3.068612 3.365557 1.535522 4.685581 4.660602 0.000000 11.206616 4.243900 6.098806 6.649268 8.245859 3.951285 2.525610 4.941517 3.225119 4.426030 1.536402 4.702409 6.151431 2.513884 0.000000 4.562993 4.333764 4.428847 4.787725 4.592812 3.945281 4.980970 2.521718 4.535659 3.116023 5.984447 4.700043 1.510353 5.775853 7.282341 0.000000 7.857581 4.130319 1.341789 2.207598 1.329879 3.498179 4.800818 3.481770 5.287770 4.937081 6.056318 2.531120 3.630571 6.813773 7.176776 4.295000 0.000000 4.029210 5.150637 5.749998 6.031361 5.952234 4.897524 5.702914 3.473568 5.045734 3.522353 6.508863 5.885300 2.536864 5.991326 7.757469 1.398061 5.690138 0.000000 4.027360 5.224296 4.487859 5.000454 4.157114 4.619667 5.697980 3.224905 5.216263 3.976270 6.906941 4.982230 2.525515 6.916706 8.128959 1.400640 3.936214 2.402275 0.000000 2.734707 6.518971 6.847597 7.191081 6.777175 6.162111 6.901981 4.660727 6.068573 4.594997 7.773971 7.050959 3.824406 7.248293 8.941331 2.435552 6.581478 1.395331 2.787784 0.000000 2.735032 6.575837 5.814962 6.340140 5.251779 5.939439 6.896036 4.474827 6.211030 4.953617 8.111639 6.306912 3.815046 8.035879 9.266905 2.435828 5.122774 2.788177 1.392852 2.426594 0.000000 8.616190 4.087641 2.100950 1.323826 1.359436 4.193529 5.704417 4.409901 6.470895 5.935980 6.588788 3.502139 3.973005 7.137874 7.898318 4.834632 2.101640 6.112969 4.768971 7.113954 5.984330 0.000000 1.771559 7.111129 6.854204 7.302246 6.461949 6.583962 7.407582 5.048927 6.569346 5.195225 8.476018 7.210306 4.301303 8.161029 9.615792 2.791435 6.324012 2.396510 2.396013 1.389585 1.391593 7.039445 0.000000 9.707941 3.159330 3.864175 4.742096 5.972552 2.166134 1.093919 3.218483 2.167316 3.311083 2.118153 2.409864 4.627296 3.478695 2.564754 5.734435 4.789614 6.576397 6.259692 7.723112 7.450685 5.873793 8.091410 0.000000 6.508307 3.327460 2.828213 3.835333 3.958211 2.155095 2.995589 1.096199 2.738278 2.136156 4.411655 2.525294 2.144400 4.875891 5.486803 2.691308 2.937648 3.813413 2.889949 4.787913 4.081390 4.334621 4.876321 3.399167 0.000000 8.618823 4.268793 5.701344 6.531615 7.493705 3.410346 2.209847 3.383892 1.091713 2.201716 2.681322 4.491803 4.670695 2.892742 2.905275 5.313875 6.377198 5.598145 6.081658 6.557717 6.977778 7.505721 7.172962 2.765584 3.788426 0.000000 8.031166 4.254245 4.684210 5.770598 6.341541 2.961188 2.177104 2.769881 1.094754 2.155247 3.448653 3.559623 4.258673 4.124317 3.826948 4.802736 5.121077 5.428226 5.202062 6.305672 6.108738 6.606316 6.592506 2.314343 2.657114 1.758769 0.000000 5.957917 4.332236 5.104561 5.916692 6.236031 3.419284 3.419031 2.194453 2.202178 1.092394 4.435260 4.490146 2.975556 4.313324 5.296626 2.959805 5.330547 3.162385 3.646334 3.971338 4.369370 6.491201 4.490545 4.155722 2.413245 2.684686 2.443692 0.000000 7.025337 3.257500 5.034374 5.532369 6.434901 2.863796 2.830766 2.163846 2.173905 1.094398 3.320029 4.320165 2.725959 2.788066 4.421401 3.326752 5.636321 3.416514 4.458356 4.577061 5.405727 6.313982 5.434913 3.859612 3.036562 2.475881 3.058096 1.764222 0.000000 10.706886 2.458340 4.684232 4.898031 6.789300 2.753869 2.140535 4.087590 3.503711 4.163755 1.094327 3.516171 4.975304 2.141098 2.135409 6.351893 5.929825 6.985625 7.255027 8.313123 8.540997 6.190712 8.991304 2.480817 4.803486 3.738610 4.266059 5.234412 4.054352 0.000000 8.781823 3.366614 2.059538 3.318759 3.920619 2.171364 2.700688 2.814711 3.351656 3.759925 4.066343 1.089201 3.969723 5.182740 4.855101 4.933247 2.641599 6.125822 5.011079 7.165439 6.227369 4.147621 7.189036 2.315064 2.394626 4.354256 3.077592 4.369886 4.581776 4.120582 0.000000 9.966426 2.630367 2.077662 2.697709 4.220807 2.167881 2.781576 3.512907 4.064987 4.504713 3.569197 1.090883 4.396950 4.763895 4.467105 5.699341 3.270028 6.844070 6.042731 8.059035 7.381465 3.882900 8.272366 2.442735 3.589614 4.930253 4.190198 5.381654 5.002189 3.154130 1.775515 0.000000 6.519407 2.852608 2.705667 2.725321 3.110984 2.819030 4.288467 2.172826 4.546501 3.511930 5.203954 3.274859 1.093217 5.284321 6.640086 2.131924 2.929875 3.314550 2.722446 4.496891 4.073800 2.924856 4.777357 4.925005 2.524520 5.486548 4.907791 3.962445 3.721598 5.217385 3.873337 4.118930 0.000000 6.537929 2.652014 4.024772 4.024735 4.853604 2.903692 3.978463 2.158882 4.038031 2.791832 4.541774 4.043101 1.092233 4.146079 6.003019 2.143217 4.524859 2.639630 3.404765 4.027386 4.569022 4.514324 4.794399 4.905872 3.046511 4.728497 4.714884 3.321906 2.494339 4.730041 4.668609 4.781169 1.757447 0.000000 8.824722 0.969620 2.504941 2.124008 4.040750 1.970594 3.294886 2.816972 4.320112 3.933861 3.688297 2.462069 2.781838 4.016357 5.150179 4.274735 3.641484 5.215098 5.046687 6.560657 6.424120 3.226993 7.056299 3.845196 3.502266 5.135076 4.916268 4.860186 3.940341 3.274536 3.502752 2.682636 2.434417 2.698242 0.000000 10.751657 3.788543 6.579472 6.690681 8.491389 4.269920 3.533013 4.996275 4.104925 4.450364 2.168492 5.528152 5.608020 1.094659 2.745545 6.750985 7.717619 6.898803 7.934943 8.157012 9.057040 7.871803 9.135492 4.275313 5.940679 3.806028 5.132970 5.373538 3.802626 2.453634 6.085063 5.445572 6.168980 4.987243 4.668133 0.000000 9.155463 2.501403 5.326197 5.415592 7.043098 3.044836 2.855682 3.490327 3.322910 3.140053 2.191323 4.491354 3.884896 1.090413 3.480199 5.033530 6.356013 5.229602 6.252861 6.540859 7.390880 6.475368 7.494234 3.860609 4.531686 3.405947 4.395181 4.099829 2.405378 2.518035 5.127793 4.686245 4.484252 3.220054 3.344796 1.768166 0.000000 9.415045 3.856682 6.316645 6.708074 8.142486 3.820374 2.912668 4.084826 2.807259 3.105927 2.184630 5.224140 4.868207 1.094284 2.764914 5.753729 7.253307 5.796236 6.889084 6.936782 7.880240 7.782558 7.881939 3.798953 4.950601 2.317142 3.850688 3.866794 2.480456 3.063447 5.550627 5.447528 5.659713 4.403692 4.793951 1.763126 1.769001 0.000000 10.890280 4.846717 6.600212 7.279744 8.682071 4.349159 2.807162 5.042280 2.942389 4.231705 2.187342 5.193115 6.319814 2.805482 1.095006 7.274319 7.554073 7.633737 8.098620 8.714034 9.126488 8.466399 9.388294 2.906967 5.522679 2.307324 3.466217 4.936422 4.263674 3.061742 5.180353 5.139973 6.945847 6.212680 5.783103 3.154283 3.809329 2.610283 0.000000 12.039838 4.807866 6.918908 7.319891 9.069788 4.784469 3.485828 5.817284 4.207064 5.282521 2.177939 5.572535 6.901131 2.725126 1.094491 8.073695 8.067415 8.464518 9.010432 9.674968 10.158946 8.602207 10.441721 3.588981 6.455800 3.782774 4.884058 6.169081 5.101742 2.484741 5.833307 5.228980 7.377325 6.613754 5.702345 2.500667 3.741096 3.052914 1.766066 0.000000 11.672551 4.571390 5.961653 6.594332 8.141714 4.136261 2.759391 5.265347 3.616053 4.949361 2.187455 4.526527 6.569191 3.477800 1.094521 7.727804 7.022614 8.352781 8.432631 9.527713 9.596657 7.847569 10.078781 2.340855 5.641129 3.476573 3.957793 5.800518 5.140340 2.476533 4.558519 4.140581 6.940061 6.562009 5.385278 3.735575 4.340470 3.793880 1.769593 1.770241 0.000000 7.578569 4.741273 2.127869 3.234599 2.156016 3.819690 4.897239 3.602341 5.147230 4.891117 6.302060 2.857927 3.996239 7.120222 7.284513 4.419889 1.078151 5.791847 3.847397 6.545550 4.888390 3.158250 6.146549 4.783297 2.773715 6.227893 4.768469 5.121167 5.742861 6.325117 2.536229 3.681819 3.524326 4.997158 4.422069 8.086749 6.764267 7.428568 7.533687 8.254388 7.079903 0.000000 4.877425 4.931150 6.088749 6.261366 6.540732 4.885956 5.563338 3.636290 4.960239 3.452732 6.126304 6.077517 2.743074 5.385440 7.380178 2.151664 6.249661 1.084559 3.388702 2.142780 3.872706 6.502661 3.376677 6.539576 4.239303 5.369241 5.536980 3.268019 3.012525 6.610984 6.428918 6.941523 3.614785 2.408936 5.100867 6.202250 4.582462 5.172408 7.266962 7.978936 8.085978 6.448552 0.000000 4.876368 5.064974 3.738686 4.344346 3.218966 4.373414 5.551874 3.198744 5.263806 4.240677 6.858229 4.403028 2.721919 7.092373 8.060318 2.153330 2.982185 3.387971 1.084770 3.872531 2.141392 4.018689 3.377196 5.956322 2.627553 6.236216 5.132822 4.068507 4.869119 7.107728 4.374867 5.451120 2.582602 3.747813 4.786130 8.116541 6.477020 7.175026 8.113869 8.980950 8.230302 2.846346 4.289405 0.000000 2.873813 7.254162 7.841378 8.142224 7.826575 6.974722 7.599353 5.507140 6.691695 5.233027 8.343126 7.974845 4.694185 7.654562 9.464000 3.416448 7.636924 2.158641 3.870586 1.082805 3.406755 8.101600 2.152974 8.474383 5.726065 7.039861 6.993261 4.575890 5.057714 8.929604 8.108181 8.956023 5.422414 4.714599 7.354320 8.494781 6.959966 7.252809 9.175210 10.132510 10.131630 7.611364 2.473488 4.955327 0.000000 2.872802 7.345825 6.191784 6.775593 5.362260 6.625340 7.591787 5.228492 6.921540 5.785538 8.896292 6.783345 4.681597 8.941329 10.005576 3.417399 5.299845 3.870995 2.156926 3.406181 1.082825 6.279201 2.154371 8.032832 4.658758 7.724382 6.678779 5.180735 6.344731 9.304523 6.596330 7.855099 4.794238 5.521257 7.138634 9.981997 8.333300 8.797682 9.862253 10.941564 10.248456 4.937572 4.955515 2.472922 4.298840 0.000000 9.041979 4.720524 3.141032 2.102566 2.152833 5.063510 6.591256 5.272154 7.393658 6.774281 7.342464 4.487161 4.614789 7.780670 8.698051 5.414040 3.144201 6.593772 5.386012 7.563036 6.523838 1.078866 7.514038 6.816139 5.294297 8.400862 7.602014 7.333351 7.038939 6.864794 5.198800 4.764934 3.527963 5.004553 3.781221 8.436857 7.038733 8.476250 9.314818 9.326386 8.686862 4.172246 6.939190 4.721985 8.506085 6.813181 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3310880 0.1396936 0.1078257 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= 658 RedAO= T EigKep= 1.08D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.24D-07 NBFU= 655 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= 669 668 669 669 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39521347406 -1400.39521347 1 1.395098865318e+03 -7.511809466710e+03 2.599574324955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. PT1265.900S Sat Sep 4 07:54:13 2021 GINC-CIBELES2-315 PAULAPLA 04-Sep-2021 0 Wavefunction ipconazole_RSR CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3952135 RMSD=7.110e-09 Dipole=-1.6693905,0.0166683,-1.224839 Quadrupole=-8.6179498,-3.0299988,11.6479486,-3.8333404,8.3171324,5.2765696 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0515092642 3.4509562809 -0.6218253869 0 -2.0970204786 -1.4173906186 1.3843174421 0 -0.6270025326 -2.8867203648 -0.7353187043 0 -0.4055582333 -3.6107186324 0.3997950094 0 1.4392670173 -3.6068520897 -0.9030637147 0 -1.9815585805 -0.9274180438 0.0367010436 0 -3.2706095565 -0.1152534927 -0.360843243 0 -0.7802363838 0.0635453665 -0.1347205916 0 -2.7403952046 1.255705044 -0.8496766663 0 -1.4154741006 1.4589106257 -0.1114651835 0 -4.3770021625 -0.0280449318 0.7212875979 0 -1.8630845981 -2.1298041935 -0.9205547567 0 0.3721724866 -0.1220602314 0.8668537055 0 -4.0555813598 0.9019120637 1.9001411664 0 -5.7064970247 0.3901728605 0.0747061094 0 1.5525989461 0.7564256801 0.5262315873 0 0.4857080954 -2.8854211283 -1.4851652089 0 1.8068863841 1.9387997693 1.2275911109 0 2.3992746187 0.4213915115 -0.5380452227 0 2.8738886341 2.7705388674 0.8860283115 0 3.4704251593 1.2362395234 -0.896786355 0 0.8449050681 -4.0180486693 0.2483344481 0 3.6923217386 2.4058036783 -0.1760834526 0 -3.7342686555 -0.6376598369 -1.2027280671 0 -0.3786251341 -0.0988954077 -1.1416826614 0 -3.4547307931 2.0636551494 -0.6800312678 0 -2.5507599726 1.2145775521 -1.9270963521 0 -0.77623103 2.2131710481 -0.5759897655 0 -1.5917652547 1.7675377654 0.9236083102 0 -4.5114655019 -1.0387078892 1.118818341 0 -1.8703139496 -1.7867264651 -1.9542875653 0 -2.7029766011 -2.8082163315 -0.7644614279 0 0.6987764354 -1.1653003691 0.8770268979 0 0.0143542698 0.1114643882 1.8720433238 0 -1.4473915215 -2.1268262922 1.5061660022 0 -4.8567981078 0.8517628756 2.6443294451 0 -3.1208144496 0.6305690166 2.3916524195 0 -3.97899761 1.9435984055 1.5738268189 0 -5.6391376709 1.3914735716 -0.3633540309 0 -6.5083022841 0.409381224 0.8194550321 0 -6.0001492847 -0.30402155 -0.7189178208 0 0.5509810919 -2.3720095783 -2.4309760847 0 1.1636106681 2.2207456822 2.0540114618 0 2.2193044603 -0.4899321956 -1.0982460819 0 3.0607479076 3.6833385345 1.437705556 0 4.120117375 0.9648445778 -1.7194371326 0 1.3352587005 -4.6336545009 0.9862608426 Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF37/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RSR CONF37 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 681 A 658 A 658 1037 681 89 89 2116.7932499725 47 47 47 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 -0.0595625970 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.878451 0.000000 8.510260 2.968626 0.000000 8.982792 2.939561 1.364439 0.000000 7.933476 4.746702 2.194584 2.258503 0.000000 8.310708 1.438567 2.503937 3.133004 4.445736 0.000000 9.057794 2.473552 3.848366 4.583161 5.887971 1.574581 0.000000 6.761737 2.496912 3.014675 3.731797 4.357564 1.566706 2.507002 0.000000 8.098445 3.542612 4.651795 5.540282 6.412245 2.475384 1.549068 2.403046 0.000000 6.786058 3.312851 4.460425 5.194464 5.868401 2.457024 2.445753 1.533334 1.530250 0.000000 10.139242 2.751037 4.935203 5.358290 7.019641 2.648713 1.550070 3.698359 2.606612 3.416894 0.000000 8.890767 2.423777 1.461210 2.461872 3.617665 1.541463 2.520480 2.569217 3.498052 3.705922 3.665081 0.000000 6.072792 2.835941 3.347933 3.604684 4.051552 2.622557 3.844106 1.538066 3.812190 2.579197 4.752335 3.496032 0.000000 9.787596 3.079156 5.749308 5.994793 7.640698 3.334731 2.600549 3.946062 3.068612 3.365557 1.535522 4.685581 4.660602 0.000000 11.206616 4.243900 6.098806 6.649268 8.245859 3.951285 2.525610 4.941517 3.225119 4.426030 1.536402 4.702409 6.151431 2.513884 0.000000 4.562993 4.333764 4.428847 4.787725 4.592812 3.945281 4.980970 2.521718 4.535659 3.116023 5.984447 4.700043 1.510353 5.775853 7.282341 0.000000 7.857581 4.130319 1.341789 2.207598 1.329879 3.498179 4.800818 3.481770 5.287770 4.937081 6.056318 2.531120 3.630571 6.813773 7.176776 4.295000 0.000000 4.029210 5.150637 5.749998 6.031361 5.952234 4.897524 5.702914 3.473568 5.045734 3.522353 6.508863 5.885300 2.536864 5.991326 7.757469 1.398061 5.690138 0.000000 4.027360 5.224296 4.487859 5.000454 4.157114 4.619667 5.697980 3.224905 5.216263 3.976270 6.906941 4.982230 2.525515 6.916706 8.128959 1.400640 3.936214 2.402275 0.000000 2.734707 6.518971 6.847597 7.191081 6.777175 6.162111 6.901981 4.660727 6.068573 4.594997 7.773971 7.050959 3.824406 7.248293 8.941331 2.435552 6.581478 1.395331 2.787784 0.000000 2.735032 6.575837 5.814962 6.340140 5.251779 5.939439 6.896036 4.474827 6.211030 4.953617 8.111639 6.306912 3.815046 8.035879 9.266905 2.435828 5.122774 2.788177 1.392852 2.426594 0.000000 8.616190 4.087641 2.100950 1.323826 1.359436 4.193529 5.704417 4.409901 6.470895 5.935980 6.588788 3.502139 3.973005 7.137874 7.898318 4.834632 2.101640 6.112969 4.768971 7.113954 5.984330 0.000000 1.771559 7.111129 6.854204 7.302246 6.461949 6.583962 7.407582 5.048927 6.569346 5.195225 8.476018 7.210306 4.301303 8.161029 9.615792 2.791435 6.324012 2.396510 2.396013 1.389585 1.391593 7.039445 0.000000 9.707941 3.159330 3.864175 4.742096 5.972552 2.166134 1.093919 3.218483 2.167316 3.311083 2.118153 2.409864 4.627296 3.478695 2.564754 5.734435 4.789614 6.576397 6.259692 7.723112 7.450685 5.873793 8.091410 0.000000 6.508307 3.327460 2.828213 3.835333 3.958211 2.155095 2.995589 1.096199 2.738278 2.136156 4.411655 2.525294 2.144400 4.875891 5.486803 2.691308 2.937648 3.813413 2.889949 4.787913 4.081390 4.334621 4.876321 3.399167 0.000000 8.618823 4.268793 5.701344 6.531615 7.493705 3.410346 2.209847 3.383892 1.091713 2.201716 2.681322 4.491803 4.670695 2.892742 2.905275 5.313875 6.377198 5.598145 6.081658 6.557717 6.977778 7.505721 7.172962 2.765584 3.788426 0.000000 8.031166 4.254245 4.684210 5.770598 6.341541 2.961188 2.177104 2.769881 1.094754 2.155247 3.448653 3.559623 4.258673 4.124317 3.826948 4.802736 5.121077 5.428226 5.202062 6.305672 6.108738 6.606316 6.592506 2.314343 2.657114 1.758769 0.000000 5.957917 4.332236 5.104561 5.916692 6.236031 3.419284 3.419031 2.194453 2.202178 1.092394 4.435260 4.490146 2.975556 4.313324 5.296626 2.959805 5.330547 3.162385 3.646334 3.971338 4.369370 6.491201 4.490545 4.155722 2.413245 2.684686 2.443692 0.000000 7.025337 3.257500 5.034374 5.532369 6.434901 2.863796 2.830766 2.163846 2.173905 1.094398 3.320029 4.320165 2.725959 2.788066 4.421401 3.326752 5.636321 3.416514 4.458356 4.577061 5.405727 6.313982 5.434913 3.859612 3.036562 2.475881 3.058096 1.764222 0.000000 10.706886 2.458340 4.684232 4.898031 6.789300 2.753869 2.140535 4.087590 3.503711 4.163755 1.094327 3.516171 4.975304 2.141098 2.135409 6.351893 5.929825 6.985625 7.255027 8.313123 8.540997 6.190712 8.991304 2.480817 4.803486 3.738610 4.266059 5.234412 4.054352 0.000000 8.781823 3.366614 2.059538 3.318759 3.920619 2.171364 2.700688 2.814711 3.351656 3.759925 4.066343 1.089201 3.969723 5.182740 4.855101 4.933247 2.641599 6.125822 5.011079 7.165439 6.227369 4.147621 7.189036 2.315064 2.394626 4.354256 3.077592 4.369886 4.581776 4.120582 0.000000 9.966426 2.630367 2.077662 2.697709 4.220807 2.167881 2.781576 3.512907 4.064987 4.504713 3.569197 1.090883 4.396950 4.763895 4.467105 5.699341 3.270028 6.844070 6.042731 8.059035 7.381465 3.882900 8.272366 2.442735 3.589614 4.930253 4.190198 5.381654 5.002189 3.154130 1.775515 0.000000 6.519407 2.852608 2.705667 2.725321 3.110984 2.819030 4.288467 2.172826 4.546501 3.511930 5.203954 3.274859 1.093217 5.284321 6.640086 2.131924 2.929875 3.314550 2.722446 4.496891 4.073800 2.924856 4.777357 4.925005 2.524520 5.486548 4.907791 3.962445 3.721598 5.217385 3.873337 4.118930 0.000000 6.537929 2.652014 4.024772 4.024735 4.853604 2.903692 3.978463 2.158882 4.038031 2.791832 4.541774 4.043101 1.092233 4.146079 6.003019 2.143217 4.524859 2.639630 3.404765 4.027386 4.569022 4.514324 4.794399 4.905872 3.046511 4.728497 4.714884 3.321906 2.494339 4.730041 4.668609 4.781169 1.757447 0.000000 8.824722 0.969620 2.504941 2.124008 4.040750 1.970594 3.294886 2.816972 4.320112 3.933861 3.688297 2.462069 2.781838 4.016357 5.150179 4.274735 3.641484 5.215098 5.046687 6.560657 6.424120 3.226993 7.056299 3.845196 3.502266 5.135076 4.916268 4.860186 3.940341 3.274536 3.502752 2.682636 2.434417 2.698242 0.000000 10.751657 3.788543 6.579472 6.690681 8.491389 4.269920 3.533013 4.996275 4.104925 4.450364 2.168492 5.528152 5.608020 1.094659 2.745545 6.750985 7.717619 6.898803 7.934943 8.157012 9.057040 7.871803 9.135492 4.275313 5.940679 3.806028 5.132970 5.373538 3.802626 2.453634 6.085063 5.445572 6.168980 4.987243 4.668133 0.000000 9.155463 2.501403 5.326197 5.415592 7.043098 3.044836 2.855682 3.490327 3.322910 3.140053 2.191323 4.491354 3.884896 1.090413 3.480199 5.033530 6.356013 5.229602 6.252861 6.540859 7.390880 6.475368 7.494234 3.860609 4.531686 3.405947 4.395181 4.099829 2.405378 2.518035 5.127793 4.686245 4.484252 3.220054 3.344796 1.768166 0.000000 9.415045 3.856682 6.316645 6.708074 8.142486 3.820374 2.912668 4.084826 2.807259 3.105927 2.184630 5.224140 4.868207 1.094284 2.764914 5.753729 7.253307 5.796236 6.889084 6.936782 7.880240 7.782558 7.881939 3.798953 4.950601 2.317142 3.850688 3.866794 2.480456 3.063447 5.550627 5.447528 5.659713 4.403692 4.793951 1.763126 1.769001 0.000000 10.890280 4.846717 6.600212 7.279744 8.682071 4.349159 2.807162 5.042280 2.942389 4.231705 2.187342 5.193115 6.319814 2.805482 1.095006 7.274319 7.554073 7.633737 8.098620 8.714034 9.126488 8.466399 9.388294 2.906967 5.522679 2.307324 3.466217 4.936422 4.263674 3.061742 5.180353 5.139973 6.945847 6.212680 5.783103 3.154283 3.809329 2.610283 0.000000 12.039838 4.807866 6.918908 7.319891 9.069788 4.784469 3.485828 5.817284 4.207064 5.282521 2.177939 5.572535 6.901131 2.725126 1.094491 8.073695 8.067415 8.464518 9.010432 9.674968 10.158946 8.602207 10.441721 3.588981 6.455800 3.782774 4.884058 6.169081 5.101742 2.484741 5.833307 5.228980 7.377325 6.613754 5.702345 2.500667 3.741096 3.052914 1.766066 0.000000 11.672551 4.571390 5.961653 6.594332 8.141714 4.136261 2.759391 5.265347 3.616053 4.949361 2.187455 4.526527 6.569191 3.477800 1.094521 7.727804 7.022614 8.352781 8.432631 9.527713 9.596657 7.847569 10.078781 2.340855 5.641129 3.476573 3.957793 5.800518 5.140340 2.476533 4.558519 4.140581 6.940061 6.562009 5.385278 3.735575 4.340470 3.793880 1.769593 1.770241 0.000000 7.578569 4.741273 2.127869 3.234599 2.156016 3.819690 4.897239 3.602341 5.147230 4.891117 6.302060 2.857927 3.996239 7.120222 7.284513 4.419889 1.078151 5.791847 3.847397 6.545550 4.888390 3.158250 6.146549 4.783297 2.773715 6.227893 4.768469 5.121167 5.742861 6.325117 2.536229 3.681819 3.524326 4.997158 4.422069 8.086749 6.764267 7.428568 7.533687 8.254388 7.079903 0.000000 4.877425 4.931150 6.088749 6.261366 6.540732 4.885956 5.563338 3.636290 4.960239 3.452732 6.126304 6.077517 2.743074 5.385440 7.380178 2.151664 6.249661 1.084559 3.388702 2.142780 3.872706 6.502661 3.376677 6.539576 4.239303 5.369241 5.536980 3.268019 3.012525 6.610984 6.428918 6.941523 3.614785 2.408936 5.100867 6.202250 4.582462 5.172408 7.266962 7.978936 8.085978 6.448552 0.000000 4.876368 5.064974 3.738686 4.344346 3.218966 4.373414 5.551874 3.198744 5.263806 4.240677 6.858229 4.403028 2.721919 7.092373 8.060318 2.153330 2.982185 3.387971 1.084770 3.872531 2.141392 4.018689 3.377196 5.956322 2.627553 6.236216 5.132822 4.068507 4.869119 7.107728 4.374867 5.451120 2.582602 3.747813 4.786130 8.116541 6.477020 7.175026 8.113869 8.980950 8.230302 2.846346 4.289405 0.000000 2.873813 7.254162 7.841378 8.142224 7.826575 6.974722 7.599353 5.507140 6.691695 5.233027 8.343126 7.974845 4.694185 7.654562 9.464000 3.416448 7.636924 2.158641 3.870586 1.082805 3.406755 8.101600 2.152974 8.474383 5.726065 7.039861 6.993261 4.575890 5.057714 8.929604 8.108181 8.956023 5.422414 4.714599 7.354320 8.494781 6.959966 7.252809 9.175210 10.132510 10.131630 7.611364 2.473488 4.955327 0.000000 2.872802 7.345825 6.191784 6.775593 5.362260 6.625340 7.591787 5.228492 6.921540 5.785538 8.896292 6.783345 4.681597 8.941329 10.005576 3.417399 5.299845 3.870995 2.156926 3.406181 1.082825 6.279201 2.154371 8.032832 4.658758 7.724382 6.678779 5.180735 6.344731 9.304523 6.596330 7.855099 4.794238 5.521257 7.138634 9.981997 8.333300 8.797682 9.862253 10.941564 10.248456 4.937572 4.955515 2.472922 4.298840 0.000000 9.041979 4.720524 3.141032 2.102566 2.152833 5.063510 6.591256 5.272154 7.393658 6.774281 7.342464 4.487161 4.614789 7.780670 8.698051 5.414040 3.144201 6.593772 5.386012 7.563036 6.523838 1.078866 7.514038 6.816139 5.294297 8.400862 7.602014 7.333351 7.038939 6.864794 5.198800 4.764934 3.527963 5.004553 3.781221 8.436857 7.038733 8.476250 9.314818 9.326386 8.686862 4.172246 6.939190 4.721985 8.506085 6.813181 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3310880 0.1396936 0.1078257 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= 658 RedAO= T EigKep= 1.08D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.24D-07 NBFU= 655 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= 669 668 669 669 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39521347405 -1400.39521347 1 1.395098865318e+03 -7.511809466710e+03 2.599574324955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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 5.0801 244.06 0.0085 0.000 88 90 0.13418 88 91 -0.32466 89 90 0.57746 89 91 0.18933 -1400.20852356 2 Singlet-A 5.5807 222.17 0.2126 0.000 88 90 0.25626 89 90 -0.22408 89 91 0.60869 3 Singlet-A 5.6810 218.24 0.0038 0.000 89 92 0.67255 89 93 -0.12238 89 94 -0.12619 4 Singlet-A 5.8189 213.07 0.0003 0.000 89 92 0.18324 89 93 0.45812 89 94 0.44211 89 95 0.17656 5 Singlet-A 6.0324 205.53 0.0049 0.000 89 93 -0.42955 89 94 0.51074 89 95 -0.20241 6 Singlet-A 6.1119 202.86 0.0082 0.000 87 90 0.67405 88 91 -0.10862 7 Singlet-A 6.1800 200.62 0.0273 0.000 86 92 0.13888 87 91 0.42106 87 92 0.48204 88 91 0.12041 88 92 0.10778 8 Singlet-A 6.2325 198.93 0.0768 0.000 86 92 -0.10940 87 91 0.52097 87 92 -0.39140 88 90 0.15674 9 Singlet-A 6.3228 196.09 0.0505 0.000 87 92 -0.12847 88 90 0.17323 88 92 0.63481 88 93 -0.13293 10 Singlet-A 6.3416 195.51 0.3037 0.000 86 90 -0.14657 87 90 0.18818 88 90 -0.22502 88 91 0.46854 89 90 0.24427 89 91 0.15224 89 95 0.12821 PT59255.300S Sat Sep 4 08:35:31 2021 GINC-CIBELES2-315 PAULAPLA 04-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3952135 RMSD=7.056e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0515092642 3.4509562809 -0.6218253869 0 -2.0970204786 -1.4173906186 1.3843174421 0 -0.6270025326 -2.8867203648 -0.7353187043 0 -0.4055582333 -3.6107186324 0.3997950094 0 1.4392670173 -3.6068520897 -0.9030637147 0 -1.9815585805 -0.9274180438 0.0367010436 0 -3.2706095565 -0.1152534927 -0.360843243 0 -0.7802363838 0.0635453665 -0.1347205916 0 -2.7403952046 1.255705044 -0.8496766663 0 -1.4154741006 1.4589106257 -0.1114651835 0 -4.3770021625 -0.0280449318 0.7212875979 0 -1.8630845981 -2.1298041935 -0.9205547567 0 0.3721724866 -0.1220602314 0.8668537055 0 -4.0555813598 0.9019120637 1.9001411664 0 -5.7064970247 0.3901728605 0.0747061094 0 1.5525989461 0.7564256801 0.5262315873 0 0.4857080954 -2.8854211283 -1.4851652089 0 1.8068863841 1.9387997693 1.2275911109 0 2.3992746187 0.4213915115 -0.5380452227 0 2.8738886341 2.7705388674 0.8860283115 0 3.4704251593 1.2362395234 -0.896786355 0 0.8449050681 -4.0180486693 0.2483344481 0 3.6923217386 2.4058036783 -0.1760834526 0 -3.7342686555 -0.6376598369 -1.2027280671 0 -0.3786251341 -0.0988954077 -1.1416826614 0 -3.4547307931 2.0636551494 -0.6800312678 0 -2.5507599726 1.2145775521 -1.9270963521 0 -0.77623103 2.2131710481 -0.5759897655 0 -1.5917652547 1.7675377654 0.9236083102 0 -4.5114655019 -1.0387078892 1.118818341 0 -1.8703139496 -1.7867264651 -1.9542875653 0 -2.7029766011 -2.8082163315 -0.7644614279 0 0.6987764354 -1.1653003691 0.8770268979 0 0.0143542698 0.1114643882 1.8720433238 0 -1.4473915215 -2.1268262922 1.5061660022 0 -4.8567981078 0.8517628756 2.6443294451 0 -3.1208144496 0.6305690166 2.3916524195 0 -3.97899761 1.9435984055 1.5738268189 0 -5.6391376709 1.3914735716 -0.3633540309 0 -6.5083022841 0.409381224 0.8194550321 0 -6.0001492847 -0.30402155 -0.7189178208 0 0.5509810919 -2.3720095783 -2.4309760847 0 1.1636106681 2.2207456822 2.0540114618 0 2.2193044603 -0.4899321956 -1.0982460819 0 3.0607479076 3.6833385345 1.437705556 0 4.120117375 0.9648445778 -1.7194371326 0 1.3352587005 -4.6336545009 0.9862608426 Gaussian 16 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF37/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSR CONF37 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 1259 A 1121 A 1121 1615 1259 89 89 2116.7932499725 47 47 47 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 -0.0595625970 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.878451 0.000000 8.510260 2.968626 0.000000 8.982792 2.939561 1.364439 0.000000 7.933476 4.746702 2.194584 2.258503 0.000000 8.310708 1.438567 2.503937 3.133004 4.445736 0.000000 9.057794 2.473552 3.848366 4.583161 5.887971 1.574581 0.000000 6.761737 2.496912 3.014675 3.731797 4.357564 1.566706 2.507002 0.000000 8.098445 3.542612 4.651795 5.540282 6.412245 2.475384 1.549068 2.403046 0.000000 6.786058 3.312851 4.460425 5.194464 5.868401 2.457024 2.445753 1.533334 1.530250 0.000000 10.139242 2.751037 4.935203 5.358290 7.019641 2.648713 1.550070 3.698359 2.606612 3.416894 0.000000 8.890767 2.423777 1.461210 2.461872 3.617665 1.541463 2.520480 2.569217 3.498052 3.705922 3.665081 0.000000 6.072792 2.835941 3.347933 3.604684 4.051552 2.622557 3.844106 1.538066 3.812190 2.579197 4.752335 3.496032 0.000000 9.787596 3.079156 5.749308 5.994793 7.640698 3.334731 2.600549 3.946062 3.068612 3.365557 1.535522 4.685581 4.660602 0.000000 11.206616 4.243900 6.098806 6.649268 8.245859 3.951285 2.525610 4.941517 3.225119 4.426030 1.536402 4.702409 6.151431 2.513884 0.000000 4.562993 4.333764 4.428847 4.787725 4.592812 3.945281 4.980970 2.521718 4.535659 3.116023 5.984447 4.700043 1.510353 5.775853 7.282341 0.000000 7.857581 4.130319 1.341789 2.207598 1.329879 3.498179 4.800818 3.481770 5.287770 4.937081 6.056318 2.531120 3.630571 6.813773 7.176776 4.295000 0.000000 4.029210 5.150637 5.749998 6.031361 5.952234 4.897524 5.702914 3.473568 5.045734 3.522353 6.508863 5.885300 2.536864 5.991326 7.757469 1.398061 5.690138 0.000000 4.027360 5.224296 4.487859 5.000454 4.157114 4.619667 5.697980 3.224905 5.216263 3.976270 6.906941 4.982230 2.525515 6.916706 8.128959 1.400640 3.936214 2.402275 0.000000 2.734707 6.518971 6.847597 7.191081 6.777175 6.162111 6.901981 4.660727 6.068573 4.594997 7.773971 7.050959 3.824406 7.248293 8.941331 2.435552 6.581478 1.395331 2.787784 0.000000 2.735032 6.575837 5.814962 6.340140 5.251779 5.939439 6.896036 4.474827 6.211030 4.953617 8.111639 6.306912 3.815046 8.035879 9.266905 2.435828 5.122774 2.788177 1.392852 2.426594 0.000000 8.616190 4.087641 2.100950 1.323826 1.359436 4.193529 5.704417 4.409901 6.470895 5.935980 6.588788 3.502139 3.973005 7.137874 7.898318 4.834632 2.101640 6.112969 4.768971 7.113954 5.984330 0.000000 1.771559 7.111129 6.854204 7.302246 6.461949 6.583962 7.407582 5.048927 6.569346 5.195225 8.476018 7.210306 4.301303 8.161029 9.615792 2.791435 6.324012 2.396510 2.396013 1.389585 1.391593 7.039445 0.000000 9.707941 3.159330 3.864175 4.742096 5.972552 2.166134 1.093919 3.218483 2.167316 3.311083 2.118153 2.409864 4.627296 3.478695 2.564754 5.734435 4.789614 6.576397 6.259692 7.723112 7.450685 5.873793 8.091410 0.000000 6.508307 3.327460 2.828213 3.835333 3.958211 2.155095 2.995589 1.096199 2.738278 2.136156 4.411655 2.525294 2.144400 4.875891 5.486803 2.691308 2.937648 3.813413 2.889949 4.787913 4.081390 4.334621 4.876321 3.399167 0.000000 8.618823 4.268793 5.701344 6.531615 7.493705 3.410346 2.209847 3.383892 1.091713 2.201716 2.681322 4.491803 4.670695 2.892742 2.905275 5.313875 6.377198 5.598145 6.081658 6.557717 6.977778 7.505721 7.172962 2.765584 3.788426 0.000000 8.031166 4.254245 4.684210 5.770598 6.341541 2.961188 2.177104 2.769881 1.094754 2.155247 3.448653 3.559623 4.258673 4.124317 3.826948 4.802736 5.121077 5.428226 5.202062 6.305672 6.108738 6.606316 6.592506 2.314343 2.657114 1.758769 0.000000 5.957917 4.332236 5.104561 5.916692 6.236031 3.419284 3.419031 2.194453 2.202178 1.092394 4.435260 4.490146 2.975556 4.313324 5.296626 2.959805 5.330547 3.162385 3.646334 3.971338 4.369370 6.491201 4.490545 4.155722 2.413245 2.684686 2.443692 0.000000 7.025337 3.257500 5.034374 5.532369 6.434901 2.863796 2.830766 2.163846 2.173905 1.094398 3.320029 4.320165 2.725959 2.788066 4.421401 3.326752 5.636321 3.416514 4.458356 4.577061 5.405727 6.313982 5.434913 3.859612 3.036562 2.475881 3.058096 1.764222 0.000000 10.706886 2.458340 4.684232 4.898031 6.789300 2.753869 2.140535 4.087590 3.503711 4.163755 1.094327 3.516171 4.975304 2.141098 2.135409 6.351893 5.929825 6.985625 7.255027 8.313123 8.540997 6.190712 8.991304 2.480817 4.803486 3.738610 4.266059 5.234412 4.054352 0.000000 8.781823 3.366614 2.059538 3.318759 3.920619 2.171364 2.700688 2.814711 3.351656 3.759925 4.066343 1.089201 3.969723 5.182740 4.855101 4.933247 2.641599 6.125822 5.011079 7.165439 6.227369 4.147621 7.189036 2.315064 2.394626 4.354256 3.077592 4.369886 4.581776 4.120582 0.000000 9.966426 2.630367 2.077662 2.697709 4.220807 2.167881 2.781576 3.512907 4.064987 4.504713 3.569197 1.090883 4.396950 4.763895 4.467105 5.699341 3.270028 6.844070 6.042731 8.059035 7.381465 3.882900 8.272366 2.442735 3.589614 4.930253 4.190198 5.381654 5.002189 3.154130 1.775515 0.000000 6.519407 2.852608 2.705667 2.725321 3.110984 2.819030 4.288467 2.172826 4.546501 3.511930 5.203954 3.274859 1.093217 5.284321 6.640086 2.131924 2.929875 3.314550 2.722446 4.496891 4.073800 2.924856 4.777357 4.925005 2.524520 5.486548 4.907791 3.962445 3.721598 5.217385 3.873337 4.118930 0.000000 6.537929 2.652014 4.024772 4.024735 4.853604 2.903692 3.978463 2.158882 4.038031 2.791832 4.541774 4.043101 1.092233 4.146079 6.003019 2.143217 4.524859 2.639630 3.404765 4.027386 4.569022 4.514324 4.794399 4.905872 3.046511 4.728497 4.714884 3.321906 2.494339 4.730041 4.668609 4.781169 1.757447 0.000000 8.824722 0.969620 2.504941 2.124008 4.040750 1.970594 3.294886 2.816972 4.320112 3.933861 3.688297 2.462069 2.781838 4.016357 5.150179 4.274735 3.641484 5.215098 5.046687 6.560657 6.424120 3.226993 7.056299 3.845196 3.502266 5.135076 4.916268 4.860186 3.940341 3.274536 3.502752 2.682636 2.434417 2.698242 0.000000 10.751657 3.788543 6.579472 6.690681 8.491389 4.269920 3.533013 4.996275 4.104925 4.450364 2.168492 5.528152 5.608020 1.094659 2.745545 6.750985 7.717619 6.898803 7.934943 8.157012 9.057040 7.871803 9.135492 4.275313 5.940679 3.806028 5.132970 5.373538 3.802626 2.453634 6.085063 5.445572 6.168980 4.987243 4.668133 0.000000 9.155463 2.501403 5.326197 5.415592 7.043098 3.044836 2.855682 3.490327 3.322910 3.140053 2.191323 4.491354 3.884896 1.090413 3.480199 5.033530 6.356013 5.229602 6.252861 6.540859 7.390880 6.475368 7.494234 3.860609 4.531686 3.405947 4.395181 4.099829 2.405378 2.518035 5.127793 4.686245 4.484252 3.220054 3.344796 1.768166 0.000000 9.415045 3.856682 6.316645 6.708074 8.142486 3.820374 2.912668 4.084826 2.807259 3.105927 2.184630 5.224140 4.868207 1.094284 2.764914 5.753729 7.253307 5.796236 6.889084 6.936782 7.880240 7.782558 7.881939 3.798953 4.950601 2.317142 3.850688 3.866794 2.480456 3.063447 5.550627 5.447528 5.659713 4.403692 4.793951 1.763126 1.769001 0.000000 10.890280 4.846717 6.600212 7.279744 8.682071 4.349159 2.807162 5.042280 2.942389 4.231705 2.187342 5.193115 6.319814 2.805482 1.095006 7.274319 7.554073 7.633737 8.098620 8.714034 9.126488 8.466399 9.388294 2.906967 5.522679 2.307324 3.466217 4.936422 4.263674 3.061742 5.180353 5.139973 6.945847 6.212680 5.783103 3.154283 3.809329 2.610283 0.000000 12.039838 4.807866 6.918908 7.319891 9.069788 4.784469 3.485828 5.817284 4.207064 5.282521 2.177939 5.572535 6.901131 2.725126 1.094491 8.073695 8.067415 8.464518 9.010432 9.674968 10.158946 8.602207 10.441721 3.588981 6.455800 3.782774 4.884058 6.169081 5.101742 2.484741 5.833307 5.228980 7.377325 6.613754 5.702345 2.500667 3.741096 3.052914 1.766066 0.000000 11.672551 4.571390 5.961653 6.594332 8.141714 4.136261 2.759391 5.265347 3.616053 4.949361 2.187455 4.526527 6.569191 3.477800 1.094521 7.727804 7.022614 8.352781 8.432631 9.527713 9.596657 7.847569 10.078781 2.340855 5.641129 3.476573 3.957793 5.800518 5.140340 2.476533 4.558519 4.140581 6.940061 6.562009 5.385278 3.735575 4.340470 3.793880 1.769593 1.770241 0.000000 7.578569 4.741273 2.127869 3.234599 2.156016 3.819690 4.897239 3.602341 5.147230 4.891117 6.302060 2.857927 3.996239 7.120222 7.284513 4.419889 1.078151 5.791847 3.847397 6.545550 4.888390 3.158250 6.146549 4.783297 2.773715 6.227893 4.768469 5.121167 5.742861 6.325117 2.536229 3.681819 3.524326 4.997158 4.422069 8.086749 6.764267 7.428568 7.533687 8.254388 7.079903 0.000000 4.877425 4.931150 6.088749 6.261366 6.540732 4.885956 5.563338 3.636290 4.960239 3.452732 6.126304 6.077517 2.743074 5.385440 7.380178 2.151664 6.249661 1.084559 3.388702 2.142780 3.872706 6.502661 3.376677 6.539576 4.239303 5.369241 5.536980 3.268019 3.012525 6.610984 6.428918 6.941523 3.614785 2.408936 5.100867 6.202250 4.582462 5.172408 7.266962 7.978936 8.085978 6.448552 0.000000 4.876368 5.064974 3.738686 4.344346 3.218966 4.373414 5.551874 3.198744 5.263806 4.240677 6.858229 4.403028 2.721919 7.092373 8.060318 2.153330 2.982185 3.387971 1.084770 3.872531 2.141392 4.018689 3.377196 5.956322 2.627553 6.236216 5.132822 4.068507 4.869119 7.107728 4.374867 5.451120 2.582602 3.747813 4.786130 8.116541 6.477020 7.175026 8.113869 8.980950 8.230302 2.846346 4.289405 0.000000 2.873813 7.254162 7.841378 8.142224 7.826575 6.974722 7.599353 5.507140 6.691695 5.233027 8.343126 7.974845 4.694185 7.654562 9.464000 3.416448 7.636924 2.158641 3.870586 1.082805 3.406755 8.101600 2.152974 8.474383 5.726065 7.039861 6.993261 4.575890 5.057714 8.929604 8.108181 8.956023 5.422414 4.714599 7.354320 8.494781 6.959966 7.252809 9.175210 10.132510 10.131630 7.611364 2.473488 4.955327 0.000000 2.872802 7.345825 6.191784 6.775593 5.362260 6.625340 7.591787 5.228492 6.921540 5.785538 8.896292 6.783345 4.681597 8.941329 10.005576 3.417399 5.299845 3.870995 2.156926 3.406181 1.082825 6.279201 2.154371 8.032832 4.658758 7.724382 6.678779 5.180735 6.344731 9.304523 6.596330 7.855099 4.794238 5.521257 7.138634 9.981997 8.333300 8.797682 9.862253 10.941564 10.248456 4.937572 4.955515 2.472922 4.298840 0.000000 9.041979 4.720524 3.141032 2.102566 2.152833 5.063510 6.591256 5.272154 7.393658 6.774281 7.342464 4.487161 4.614789 7.780670 8.698051 5.414040 3.144201 6.593772 5.386012 7.563036 6.523838 1.078866 7.514038 6.816139 5.294297 8.400862 7.602014 7.333351 7.038939 6.864794 5.198800 4.764934 3.527963 5.004553 3.781221 8.436857 7.038733 8.476250 9.314818 9.326386 8.686862 4.172246 6.939190 4.721985 8.506085 6.813181 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3310880 0.1396936 0.1078257 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= 1121 RedAO= T EigKep= 1.20D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 6.94D-07 NBFU= 1117 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= 1229 1229 1229 1229 1229 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40149943090 -1400.45931545891 -0.057816028009 -1400.45927768718 0.000037771728 -1400.45959128206 -0.000313594884 -1400.45962010797 -0.000028825908 -1400.45962377986 -0.000003671892 -1400.45962410323 -0.000000323363 -1400.45962412961 -0.000000026385 -1400.45962413365 -0.000000004036 -1400.45962413388 -0.000000000235 -1400.45962413375 0.000000000135 -1400.45962413391 -0.000000000158 -1400.45962413 12 1.394824492668e+03 -7.511897305494e+03 2.599872125728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 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. PT50855.900S Sat Sep 4 09:10:56 2021 GINC-CIBELES2-315 PAULAPLA 04-Sep-2021 0 Single Point ipconazole_RSRCONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4596241 RMSD=3.217e-09 Dipole=-1.6772416,-0.0120898,-1.1896151 Quadrupole=-8.6229336,-3.0074988,11.6304324,-3.8642925,8.2028227,5.1612237 PG=C01 [X(C18H24Cl1N3O1)] 0 5.0515092642 3.4509562809 -0.6218253869 0 -2.0970204786 -1.4173906186 1.3843174421 0 -0.6270025326 -2.8867203648 -0.7353187043 0 -0.4055582333 -3.6107186324 0.3997950094 0 1.4392670173 -3.6068520897 -0.9030637147 0 -1.9815585805 -0.9274180438 0.0367010436 0 -3.2706095565 -0.1152534927 -0.360843243 0 -0.7802363838 0.0635453665 -0.1347205916 0 -2.7403952046 1.255705044 -0.8496766663 0 -1.4154741006 1.4589106257 -0.1114651835 0 -4.3770021625 -0.0280449318 0.7212875979 0 -1.8630845981 -2.1298041935 -0.9205547567 0 0.3721724866 -0.1220602314 0.8668537055 0 -4.0555813598 0.9019120637 1.9001411664 0 -5.7064970247 0.3901728605 0.0747061094 0 1.5525989461 0.7564256801 0.5262315873 0 0.4857080954 -2.8854211283 -1.4851652089 0 1.8068863841 1.9387997693 1.2275911109 0 2.3992746187 0.4213915115 -0.5380452227 0 2.8738886341 2.7705388674 0.8860283115 0 3.4704251593 1.2362395234 -0.896786355 0 0.8449050681 -4.0180486693 0.2483344481 0 3.6923217386 2.4058036783 -0.1760834526 0 -3.7342686555 -0.6376598369 -1.2027280671 0 -0.3786251341 -0.0988954077 -1.1416826614 0 -3.4547307931 2.0636551494 -0.6800312678 0 -2.5507599726 1.2145775521 -1.9270963521 0 -0.77623103 2.2131710481 -0.5759897655 0 -1.5917652547 1.7675377654 0.9236083102 0 -4.5114655019 -1.0387078892 1.118818341 0 -1.8703139496 -1.7867264651 -1.9542875653 0 -2.7029766011 -2.8082163315 -0.7644614279 0 0.6987764354 -1.1653003691 0.8770268979 0 0.0143542698 0.1114643882 1.8720433238 0 -1.4473915215 -2.1268262922 1.5061660022 0 -4.8567981078 0.8517628756 2.6443294451 0 -3.1208144496 0.6305690166 2.3916524195 0 -3.97899761 1.9435984055 1.5738268189 0 -5.6391376709 1.3914735716 -0.3633540309 0 -6.5083022841 0.409381224 0.8194550321 0 -6.0001492847 -0.30402155 -0.7189178208 0 0.5509810919 -2.3720095783 -2.4309760847 0 1.1636106681 2.2207456822 2.0540114618 0 2.2193044603 -0.4899321956 -1.0982460819 0 3.0607479076 3.6833385345 1.437705556 0 4.120117375 0.9648445778 -1.7194371326 0 1.3352587005 -4.6336545009 0.9862608426