Gaussian 16 GINC-PALADIO PAULAPLA Optimization cyproconazole_RS CONF5 water EM64L-G16RevC.01 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 77 77 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H18ClN3O)] C1[X(C15H18ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 273.6329999999998 0 1 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512239/Gau-22172.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512239/" chk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/water/CONF5/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 cyproconazole_RS CONF5 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7335 1.4108 0.9642 1.3358 1.445 1.333 1.3068 1.3118 1.3455 1.4987 1.4973 1.5128 1.0854 1.4973 1.0836 1.0825 1.0824 1.0839 1.5499 1.527 1.095 1.5376 1.5245 1.0925 1.0905 1.0898 1.0891 1.0874 1.3934 1.39 1.3843 1.0824 1.3885 1.0813 1.3861 1.0813 1.3825 1.0815 1.0773 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 109.3646 121.4755 109.5862 128.4197 102.4181 101.9006 121.1924 115.7977 118.8172 115.4252 114.7493 118.1548 118.2279 117.5736 118.5435 114.055 118.4462 117.7273 118.5185 117.6785 114.098 112.3633 110.0924 107.4796 111.2825 107.765 107.6426 110.3317 105.0979 111.1436 110.2561 111.4493 108.3558 112.261 112.4375 109.9616 107.9708 106.5678 107.3533 112.1289 108.7849 107.1078 110.2583 110.6573 107.7502 120.649 121.1541 118.1137 121.4316 120.7392 117.8272 121.2667 120.8001 117.9324 119.1342 120.0975 120.7681 119.2647 119.9568 120.7782 110.6132 123.2492 126.1213 119.5261 119.6923 120.7815 115.474 121.4302 123.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 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 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 16 63.976 -177.1826 -60.1784 -173.1344 -0.739 100.2538 -137.5288 -21.3217 -70.5895 51.6279 167.835 0.9673 179.5796 172.6847 -8.703 0.3015 -179.0538 -0.7171 -179.2804 0.2507 179.5941 0.2298 -144.0635 146.9734 2.6802 140.2696 -3.7631 -1.9708 -146.0036 89.8467 -145.5134 -28.5427 160.2959 -75.0642 41.9065 -57.2197 67.4203 -175.609 -143.5417 0.5293 0.3121 144.383 61.1576 -54.4898 -174.8642 -62.8237 -178.4712 61.1544 179.3786 63.7312 -56.6432 -59.306 178.7078 59.15 65.9532 -56.033 -175.5908 -176.1752 61.8386 -57.7191 71.8091 -49.5655 -168.673 -169.2988 69.3265 -49.781 -47.0819 -168.4565 72.436 173.5283 -9.8515 50.0102 -133.3696 -71.4752 105.145 177.6733 -1.798 0.9525 -178.5189 -177.6901 1.9807 -0.9866 178.6842 -0.3526 179.8149 179.1335 -0.6989 0.4234 -179.7428 -179.2565 0.5773 179.8894 -0.2409 -0.2793 179.5904 -179.9241 0.2064 0.2435 -179.626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1727.2880846921 38 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= 556 RedAO= T EigKep= 1.08D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.42D-07 NBFU= 554 Berny optimization. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00391 0.00418 0.00553 0.00768 0.00960 0.01257 0.01550 0.01846 0.01964 0.02185 0.02236 0.02246 0.02262 0.02279 0.02285 0.02292 0.02301 0.02340 0.02657 0.02671 0.02886 0.03155 0.03160 0.03553 0.03654 0.03997 0.04194 0.04825 0.05087 0.05169 0.05281 0.05425 0.05691 0.05852 0.06439 0.08692 0.09578 0.09858 0.10447 0.10595 0.12968 0.14846 0.15637 0.15840 0.15956 0.16000 0.16000 0.16001 0.16014 0.16019 0.16055 0.16096 0.16313 0.17144 0.17349 0.17542 0.17805 0.19847 0.21295 0.22013 0.23167 0.23306 0.23954 0.24703 0.24995 0.26266 0.26771 0.28168 0.28730 0.28799 0.29858 0.30127 0.31700 0.32440 0.32605 0.33540 0.34539 0.34706 0.34885 0.34921 0.35133 0.35240 0.35432 0.35544 0.35606 0.35695 0.35727 0.35812 0.35830 0.35970 0.36035 0.36196 0.36553 0.40240 0.42015 0.43338 0.43734 0.47125 0.47759 0.48214 0.49404 0.51114 0.53221 0.54151 0.54623 0.59772 0.63442 -9.70080303e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.34287 2.71584 1.82499 2.57577 2.75851 2.53777 2.49678 2.51058 2.57364 2.85199 2.85137 2.87261 2.05095 2.85562 2.04913 2.04865 2.04831 2.05029 2.95016 2.90204 2.06762 2.92223 2.89856 2.06906 2.06432 2.06413 2.05577 2.05412 2.64572 2.63909 2.62965 2.04591 2.63584 2.04457 2.62875 2.04592 2.62297 2.04581 2.03564 2.03873 1.90431 2.12656 1.90878 2.23914 1.79294 1.79046 2.11476 2.02567 2.07552 2.02078 1.99477 2.04899 2.06298 2.05098 2.06738 2.00069 2.06530 2.04642 2.06637 2.05151 2.00098 1.95978 1.92398 1.87435 1.94188 1.87052 1.88996 1.91941 1.82245 1.93737 1.92230 1.95708 1.90047 1.94191 1.95461 1.91513 1.88893 1.87425 1.88637 1.96475 1.88608 1.87328 1.91067 1.92366 1.90404 2.10497 2.11051 2.06573 2.11653 2.10223 2.06435 2.11622 2.09781 2.06907 2.07469 2.10324 2.10523 2.07502 2.10212 2.10603 1.92864 2.14390 2.21056 2.08204 2.08304 2.11810 2.00385 2.12485 2.15446 1.15848 -3.06267 -1.01752 -3.02322 -0.01201 1.73073 -2.44028 -0.38899 -1.25394 0.85824 2.90953 0.01538 -3.13974 3.01578 -0.13934 0.00511 -3.12780 -0.01135 -3.13878 0.00368 3.13643 0.00298 -2.51293 2.55471 0.03879 2.45107 -0.06502 -0.02859 -2.54468 1.57170 -2.53566 -0.48021 2.80450 -1.30286 0.75259 -0.98965 1.18617 -3.04156 -2.52306 0.00320 0.00340 2.52967 1.05027 -0.94902 -3.06831 -1.11564 -3.11493 1.04896 3.10446 1.10517 -1.01412 -1.04839 3.11816 1.02328 1.13766 -0.97898 -3.07385 -3.09420 1.07236 -1.02252 1.21831 -0.87974 -2.97409 -3.00482 1.18031 -0.91404 -0.85213 -2.95018 1.23865 2.98629 -0.22395 0.83173 -2.37851 -1.30005 1.77290 3.08807 -0.04005 0.01339 -3.11473 -3.08601 0.04191 -0.01156 3.11637 -0.00756 3.14054 3.12084 -0.01424 0.00397 3.13973 -3.12417 0.01159 -3.13723 -0.00039 -0.00215 3.13468 3.13899 0.00216 0.00325 -3.13359 -0.00005 -0.00003 -0.00000 -0.00003 0.00001 0.00004 0.00005 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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-0.00004 0.00005 -0.00000 0.00007 -0.00006 -0.00002 0.00006 -0.00004 -0.00004 -0.00004 0.00009 -0.00003 -0.00001 0.00004 -0.00008 0.00002 0.00005 0.00001 0.00004 -0.00001 0.00010 0.00015 0.00018 0.00019 0.00032 0.00012 0.00013 0.00026 -0.00017 -0.00004 -0.00012 0.00001 -0.00008 -0.00001 0.00011 -0.00003 -0.00001 -0.00009 -0.00004 -0.00004 0.00004 0.00004 -0.00009 -0.00007 -0.00002 -0.00000 0.00012 0.00022 0.00017 0.00013 0.00022 0.00018 0.00005 0.00014 0.00010 0.00004 0.00002 0.00000 -0.00002 0.00010 0.00002 0.00004 0.00009 -0.00000 0.00002 0.00008 -0.00001 0.00002 0.00005 0.00003 -0.00002 0.00012 0.00009 0.00005 0.00010 0.00007 0.00003 0.00001 0.00014 -0.00011 0.00011 0.00025 -0.00000 0.00011 0.00025 0.00000 -0.00012 -0.00003 -0.00016 -0.00008 -0.00012 -0.00004 -0.00001 -0.00004 -0.00009 -0.00012 0.00000 -0.00000 0.00009 0.00008 0.00004 0.00002 0.00007 0.00005 -0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00000 -0.00006 -0.00024 -0.00014 -0.00000 -0.00010 0.00002 0.00010 0.00010 0.00001 0.00003 -0.00000 0.00000 -0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00007 0.00005 0.00003 -0.00008 0.00004 0.00006 0.00008 -0.00004 0.00004 -0.00004 -0.00002 0.00004 0.00003 0.00005 0.00003 -0.00009 0.00005 0.00001 0.00005 0.00003 -0.00009 0.00001 -0.00004 0.00000 0.00005 -0.00005 0.00002 0.00008 0.00008 0.00002 -0.00006 -0.00004 -0.00007 -0.00008 0.00003 -0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00005 -0.00002 0.00009 -0.00009 0.00010 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00005 0.00002 -0.00007 0.00004 0.00002 -0.00006 -0.00006 -0.00005 0.00011 0.00002 0.00005 -0.00007 -0.00008 0.00002 0.00006 -0.00013 -0.00012 -0.00015 -0.00002 -0.00005 0.00018 0.00024 0.00032 0.00021 0.00027 0.00035 -0.00003 0.00002 -0.00005 0.00000 0.00012 0.00001 0.00010 0.00005 -0.00014 -0.00002 -0.00004 0.00004 -0.00001 0.00006 -0.00011 -0.00004 -0.00008 0.00000 -0.00003 0.00002 0.00002 -0.00000 0.00004 0.00005 -0.00005 -0.00000 -0.00000 0.00007 0.00002 0.00001 -0.00004 0.00021 0.00010 0.00026 0.00021 0.00011 0.00027 0.00019 0.00008 0.00024 0.00013 0.00012 0.00009 0.00016 0.00014 0.00011 0.00014 0.00013 0.00010 0.00031 0.00033 0.00021 0.00041 0.00044 0.00031 0.00027 0.00030 0.00017 -0.00001 0.00007 -0.00010 -0.00002 0.00006 0.00014 0.00003 -0.00001 -0.00005 -0.00008 -0.00003 -0.00005 0.00004 0.00003 0.00003 0.00002 0.00006 0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00003 3.34263 2.71571 1.82499 2.57567 2.75852 2.53787 2.49688 2.51059 2.57367 2.85199 2.85137 2.87257 2.05095 2.85558 2.04914 2.04866 2.04831 2.05029 2.95024 2.90204 2.06761 2.92224 2.89858 2.06903 2.06431 2.06410 2.05574 2.05413 2.64570 2.63906 2.62961 2.04590 2.63580 2.04457 2.62875 2.04593 2.62297 2.04582 2.03562 2.03871 1.90438 2.12661 1.90881 2.23906 1.79298 1.79052 2.11483 2.02564 2.07556 2.02074 1.99475 2.04902 2.06301 2.05103 2.06741 2.00059 2.06535 2.04643 2.06642 2.05154 2.00089 1.95979 1.92394 1.87435 1.94194 1.87047 1.88998 1.91950 1.82253 1.93739 1.92224 1.95704 1.90041 1.94183 1.95465 1.91509 1.88896 1.87427 1.88640 1.96472 1.88602 1.87326 1.91076 1.92356 1.90415 2.10497 2.11050 2.06573 2.11651 2.10223 2.06436 2.11622 2.09780 2.06909 2.07475 2.10326 2.10516 2.07506 2.10214 2.10597 1.92858 2.14385 2.21066 2.08206 2.08309 2.11802 2.00377 2.12486 2.15452 1.15835 -3.06279 -1.01767 -3.02325 -0.01207 1.73091 -2.44004 -0.38866 -1.25373 0.85851 2.90988 0.01534 -3.13972 3.01572 -0.13933 0.00524 -3.12779 -0.01125 -3.13873 0.00354 3.13641 0.00295 -2.51290 2.55470 0.03886 2.45095 -0.06506 -0.02867 -2.54468 1.57167 -2.53564 -0.48019 2.80450 -1.30282 0.75264 -0.98970 1.18617 -3.04156 -2.52300 0.00322 0.00341 2.52963 1.05048 -0.94891 -3.06805 -1.11543 -3.11482 1.04923 3.10464 1.10526 -1.01388 -1.04826 3.11828 1.02337 1.13781 -0.97884 -3.07374 -3.09405 1.07248 -1.02242 1.21862 -0.87941 -2.97388 -3.00440 1.18075 -0.91372 -0.85185 -2.94988 1.23883 2.98628 -0.22388 0.83163 -2.37852 -1.29999 1.77303 3.08809 -0.04006 0.01334 -3.11482 -3.08605 0.04186 -0.01151 3.11640 -0.00753 3.14056 3.12090 -0.01419 0.00396 3.13974 -3.12417 0.01161 -3.13724 -0.00038 -0.00216 3.13470 3.13901 0.00214 0.00324 -3.13362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.001572 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.480882e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.769 1.4372 0.9657 1.363 1.4597 1.3429 1.3212 1.3285 1.3619 1.5092 1.5089 1.5201 1.0853 1.5111 1.0844 1.0841 1.0839 1.085 1.5612 1.5357 1.0941 1.5464 1.5339 1.0949 1.0924 1.0923 1.0879 1.087 1.4001 1.3965 1.3916 1.0827 1.3948 1.0819 1.3911 1.0827 1.388 1.0826 1.0772 1.0789 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 109.1092 121.8431 109.3653 128.2933 102.7278 102.5855 121.1668 116.0626 118.9186 115.7823 114.292 117.3982 118.2002 117.5123 118.4522 114.6308 118.3329 117.2513 118.3943 117.5428 114.648 112.2872 110.2361 107.3924 111.2617 107.1729 108.2865 109.9744 104.4189 111.0031 110.1398 112.1324 108.889 111.2635 111.9911 109.7288 108.2275 107.3866 108.0811 112.5716 108.0643 107.331 109.4734 110.2174 109.0937 120.6057 120.9233 118.3577 121.2684 120.449 118.2783 121.2507 120.1955 118.5492 118.8711 120.507 120.6208 118.8901 120.4426 120.6664 110.5027 122.8367 126.6555 119.2918 119.3497 121.3579 114.812 121.7447 123.4413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 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 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 66.3762 -175.4782 -58.2996 -173.218 -0.6883 99.1634 -139.8177 -22.2873 -71.8454 49.1734 166.7038 0.881 -179.8937 172.7913 -7.9834 0.2929 -179.2097 -0.6502 -179.8388 0.2111 179.7041 0.171 -143.9805 146.3743 2.2227 140.4359 -3.7255 -1.6381 -145.7995 90.0519 -145.2827 -27.5139 160.6861 -74.6485 43.1203 -56.7027 67.9627 -174.2685 -144.5609 0.1836 0.1947 144.9392 60.1761 -54.3746 -175.8013 -63.9215 -178.4722 60.1012 177.8724 63.3217 -58.105 -60.0685 178.6574 58.6299 65.1828 -56.0913 -176.1188 -177.2843 61.4415 -58.5859 69.8042 -50.4054 -170.4029 -172.1634 67.627 -52.3704 -48.8233 -169.0329 70.9697 171.1017 -12.8314 47.6547 -136.2784 -74.4874 101.5796 176.9331 -2.2949 0.767 -178.461 -176.8154 2.4014 -0.6621 178.5548 -0.4331 179.9398 178.8111 -0.8159 0.2274 179.8934 -179.002 0.664 -179.7498 -0.0224 -0.1232 179.6042 179.8511 0.1239 0.1859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0467336826 PCM SMD-Coulomb. 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3.910536 1.549900 0.000000 6.732478 2.964096 5.008373 5.767314 6.727562 2.491463 3.827179 3.228071 1.526998 2.540074 0.000000 6.652538 2.341916 1.445030 2.426537 3.577465 2.959321 3.217624 4.208757 2.533064 1.537564 3.893546 0.000000 4.519269 2.422000 2.794882 3.151384 4.177308 3.888818 4.759814 5.095673 2.540529 1.524485 3.028860 2.482839 0.000000 3.984698 3.719005 3.482199 3.378523 4.935570 4.436644 5.061619 5.355901 3.023929 2.536015 3.514518 3.138166 1.393399 0.000000 3.988573 2.763736 3.284822 3.572285 3.924864 4.984626 5.978524 6.284728 3.708185 2.539411 3.865282 3.448546 1.389982 2.387244 0.000000 2.700798 4.842458 4.411817 3.985647 5.424576 5.798920 6.425576 6.669834 4.350598 3.817972 4.591251 4.379787 2.422696 1.384267 2.770692 0.000000 2.700100 4.150394 4.258508 4.153682 4.517592 6.234245 7.178737 7.444879 4.857192 3.822389 4.868692 4.611510 2.421413 2.767625 1.388463 2.407060 0.000000 6.681863 3.054476 1.333001 2.180591 1.311845 5.119397 5.507764 6.513836 4.670902 3.204342 5.681758 2.501796 3.501676 4.446684 3.508319 5.234921 4.460556 0.000000 1.733471 5.002446 4.731555 4.330334 5.231234 6.565142 7.357785 7.598855 5.104570 4.309582 5.162712 4.980329 2.785808 2.388647 2.390810 1.386068 1.382527 5.231308 0.000000 5.779357 4.622864 2.059819 1.306826 1.345519 6.384862 6.584999 7.639741 5.660255 4.254135 6.697306 3.448752 3.921153 4.307359 3.894598 4.665989 4.285412 2.063817 4.649831 0.000000 8.738657 2.700341 4.558041 5.705385 6.339336 1.085421 2.200051 2.194454 2.200341 2.834414 2.855095 3.298024 4.277452 5.086743 5.152483 6.428629 6.484074 5.047992 7.019343 6.596191 0.000000 8.609990 4.427138 4.351981 4.967634 6.497977 2.225513 1.083582 2.217709 2.813975 3.516069 4.159386 3.030849 4.596540 4.641584 5.905472 5.949365 6.990754 5.432667 6.998078 6.182808 3.097666 0.000000 9.879601 4.489548 4.903942 5.837605 6.857647 2.225494 1.082539 2.227770 3.520069 4.119444 4.703753 3.646103 5.520743 5.945869 6.651475 7.317734 7.909470 5.653060 8.187080 6.874398 2.483637 1.817228 0.000000 10.198788 5.049918 6.493533 7.436424 8.497941 2.226521 2.227345 1.082359 3.481615 4.754379 3.873319 5.075168 6.008716 6.368358 7.115766 7.679829 8.317843 7.241801 8.553391 8.523828 2.479278 3.102427 2.531374 0.000000 8.960750 4.977801 6.063178 6.750474 8.184768 2.219664 2.219129 1.083873 2.756213 4.224835 3.191359 4.630664 5.155953 5.157313 6.407030 6.376030 7.433544 7.046398 7.408660 7.951043 3.087081 2.502400 3.106503 1.817764 0.000000 6.574284 3.351604 4.034988 4.556502 6.086486 2.117229 2.689859 2.709899 1.095000 2.153337 2.131732 2.770439 2.726596 2.671614 4.061495 3.965897 5.018047 5.101315 4.967602 5.731765 3.063913 2.488547 3.720343 3.745829 2.518358 0.000000 7.236192 2.733109 5.281881 6.198371 6.813880 2.762008 4.242100 3.628880 2.188463 2.860986 1.092542 4.256358 3.494161 4.279994 4.040330 5.318894 5.128142 5.722224 5.670596 6.994033 2.692660 4.776787 4.946571 4.042374 3.833072 3.063026 0.000000 5.793528 3.312631 5.133969 5.706377 6.694547 3.458862 4.707048 4.202545 2.189089 2.784605 1.090521 4.223298 2.677798 2.997116 3.349345 3.837039 4.120923 5.801828 4.316970 6.572751 3.860761 4.863151 5.630496 4.912237 4.008993 2.507612 1.765809 0.000000 7.441484 3.969633 5.909267 6.629381 7.732865 2.724969 3.891154 2.919460 2.157683 3.484872 1.089793 4.684633 3.989370 4.228764 4.895394 5.254190 5.809991 6.665344 5.953335 7.639359 3.199559 4.251606 4.804691 3.451491 2.641444 2.444051 1.749378 1.756651 0.000000 7.713130 2.510423 2.070703 3.210898 3.983838 2.695297 2.764829 3.919310 2.849196 2.170226 4.233190 1.089098 3.430635 4.171768 4.311785 5.449051 5.560686 2.775385 6.028584 4.092339 2.815349 2.820124 2.899595 4.633811 4.562511 3.253292 4.435145 4.786167 4.938119 0.000000 6.667210 3.293372 2.048151 2.497049 4.197264 3.143088 3.037747 4.093630 2.698057 2.173956 4.149285 1.087366 2.829535 2.981841 4.000354 4.207147 4.989128 3.319297 5.062750 3.736110 3.769878 2.496469 3.589409 5.061923 4.334036 2.494037 4.738711 4.438718 4.775216 1.758003 0.000000 6.572887 0.964165 3.763644 4.797102 4.887615 3.299714 4.614753 4.691458 2.632130 1.955023 2.621258 3.204638 2.600577 3.895911 2.708150 4.903351 4.018784 3.839850 4.939831 5.312966 2.987301 5.033583 5.105986 5.226985 5.143277 3.606415 2.157413 2.860901 3.649437 3.433047 4.065690 0.000000 4.818945 4.112607 3.744372 3.643803 5.487498 4.078335 4.462116 4.764483 2.804521 2.750558 3.510230 3.111361 2.157528 1.082396 3.378965 2.118167 3.849570 4.899438 3.357912 4.770213 4.905739 3.899425 5.402040 5.823015 4.451573 2.095414 4.435385 3.195055 4.013172 4.059267 2.623440 4.385360 0.000000 4.822264 2.406831 3.412038 3.964781 3.746437 5.092584 6.175654 6.493099 4.019642 2.758331 4.120172 3.657637 2.154186 3.378891 1.081318 3.851580 2.122180 3.257069 3.358675 4.085294 5.029739 6.260995 6.723065 7.214612 6.768699 4.607069 4.011007 3.771010 5.199995 4.317666 4.437410 2.266158 4.292289 0.000000 2.852953 5.809502 5.191996 4.606003 6.246359 6.415052 6.893874 7.107744 5.006877 4.677042 5.255345 5.111763 3.398921 2.141673 3.852003 1.081339 3.389190 6.116255 2.150338 5.335346 7.155030 6.298369 7.825562 8.143505 6.677756 4.421058 6.091643 4.500016 5.759121 6.173545 4.738955 5.891428 2.431923 4.932890 0.000000 2.853503 4.759829 4.958367 4.863246 4.791211 7.104119 8.109258 8.365860 5.776394 4.682664 5.681764 5.462049 3.396827 3.849124 2.144115 3.389986 1.081527 4.902278 2.147408 4.732876 7.242471 7.978635 8.790387 9.191068 8.401660 6.030996 5.791905 4.926054 6.641366 6.347580 5.938015 4.543390 4.931069 2.435129 4.287311 0.000000 7.389767 2.737223 2.124204 3.207323 2.132555 4.951148 5.451522 6.386984 4.708319 3.326949 5.619745 2.835242 3.915671 5.051733 3.860164 5.939238 4.959030 1.077317 5.889567 3.119281 4.654929 5.584997 5.478500 6.984355 7.044547 5.335233 5.467269 5.865516 6.601996 2.780135 3.819794 3.495114 5.499122 3.342905 6.880195 5.320109 0.000000 5.678937 5.639230 3.098616 2.083716 2.135240 7.367850 7.518794 8.575767 6.572580 5.205357 7.571993 4.433500 4.676582 4.849854 4.554542 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AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.752246 0.000000 6.351673 2.921103 0.000000 5.717126 4.075086 1.363038 0.000000 6.590767 4.217355 2.195055 2.260685 0.000000 8.347742 2.970289 4.381412 5.408916 6.373809 0.000000 9.124040 4.092830 4.629148 5.534027 6.713335 1.509209 0.000000 9.346232 4.465245 5.687502 6.597919 7.763199 1.508879 1.511127 0.000000 6.866072 2.456726 3.856346 4.685598 5.831105 1.520121 2.638768 2.608788 0.000000 6.091418 1.437163 2.500998 3.404799 4.318342 2.558908 3.482614 3.938013 1.561158 0.000000 6.812070 2.996640 5.052774 5.839756 6.799354 2.506799 3.850338 3.247547 1.535695 2.556239 0.000000 6.703638 2.358710 1.459739 2.467428 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5.203107 5.000503 2.790012 2.396001 2.396423 1.391074 1.388014 5.341444 0.000000 5.884150 4.646667 2.096924 1.321238 1.361913 6.446313 6.655497 7.728468 5.743726 4.313157 6.785340 3.499956 4.009697 4.481479 3.898129 4.839212 4.298323 2.099604 4.742962 0.000000 8.797013 2.687198 4.547618 5.738129 6.319145 1.085318 2.212446 2.208890 2.201387 2.836035 2.867765 3.298694 4.288839 5.101142 5.167735 6.452205 6.508479 5.008753 7.039921 6.618658 0.000000 8.696564 4.440837 4.380313 5.056040 6.536186 2.227037 1.084355 2.230066 2.815272 3.525952 4.168196 3.040903 4.630376 4.697672 5.932216 6.014352 7.031458 5.439415 7.047776 6.268063 3.100950 0.000000 9.964074 4.500106 4.908806 5.899678 6.848035 2.235913 1.084100 2.240481 3.535679 4.140091 4.728670 3.659874 5.558951 6.004476 6.677921 7.383028 7.947673 5.618223 8.235079 6.920530 2.498699 1.825093 0.000000 10.306297 5.063446 6.518369 7.519575 8.514785 2.236961 2.239685 1.083920 3.499518 4.779574 3.895470 5.098816 6.052476 6.412675 7.170892 7.740417 8.387867 7.231518 8.618735 8.595930 2.495622 3.117133 2.543067 0.000000 9.077866 5.000166 6.109837 6.856465 8.244688 2.225552 2.230901 1.084965 2.766072 4.246752 3.199913 4.655992 5.201732 5.199797 6.471176 6.439308 7.515035 7.073191 7.483034 8.058138 3.095779 2.513734 3.119699 1.825631 0.000000 6.667684 3.373501 4.072775 4.638076 6.157321 2.121845 2.696992 2.731554 1.094138 2.154767 2.147074 2.770906 2.757510 2.698364 4.110095 4.011985 5.080939 5.143136 5.022270 5.828654 3.063498 2.479964 3.726723 3.769516 2.539905 0.000000 7.289096 2.734973 5.292206 6.232619 6.840001 2.769051 4.259405 3.647223 2.185572 2.855894 1.094898 4.258929 3.488843 4.245992 4.077926 5.303323 5.171836 5.734569 5.683233 7.036975 2.697184 4.779647 4.965372 4.065599 3.843770 3.068977 0.000000 5.870676 3.349734 5.181289 5.772568 6.785348 3.471675 4.726008 4.221862 2.192729 2.793379 1.092392 4.238795 2.690364 2.953090 3.427080 3.822093 4.205110 5.872314 4.354573 6.666348 3.871171 4.865700 5.651309 4.935908 4.018483 2.516820 1.772105 0.000000 7.543330 3.997539 5.955276 6.713502 7.805379 2.733236 3.906732 2.928965 2.164242 3.501761 1.092288 4.706019 4.020435 4.224525 4.972429 5.275991 5.900119 6.712216 6.013044 7.736928 3.208076 4.255796 4.821773 3.465745 2.642084 2.464792 1.762565 1.768352 0.000000 7.761991 2.511658 2.073434 3.251385 3.998381 2.676140 2.749967 3.911674 2.835752 2.167108 4.231204 1.087869 3.444929 4.213382 4.304408 5.490618 5.563259 2.769163 6.045036 4.134847 2.791987 2.802547 2.888744 4.623806 4.551712 3.224651 4.418407 4.781242 4.929105 0.000000 6.693360 3.312926 2.063427 2.541135 4.233804 3.186086 3.094116 4.156494 2.722587 2.175915 4.175393 1.086991 2.833859 3.022451 3.976683 4.238014 4.971017 3.340420 5.059770 3.789966 3.800487 2.546055 3.644621 5.123742 4.391407 2.502755 4.749272 4.446134 4.807206 1.771619 0.000000 6.614911 0.965743 3.763225 4.805565 4.886790 3.332618 4.653922 4.737079 2.672269 1.976570 2.672522 3.220745 2.610379 3.903299 2.722698 4.914369 4.035168 3.839433 4.948182 5.322804 3.001150 5.063033 5.138310 5.267234 5.187386 3.644233 2.181174 2.912591 3.699180 3.438575 4.085456 0.000000 4.863249 4.139211 3.883450 3.830023 5.675981 4.098017 4.521446 4.797733 2.791851 2.757272 3.450109 3.184406 2.160691 1.082650 3.390784 2.129796 3.867795 5.051213 3.369254 4.981407 4.911918 3.967038 5.469386 5.852779 4.472198 2.092540 4.369505 3.098213 3.959731 4.114410 2.701885 4.385017 0.000000 4.866824 2.409604 3.345872 3.872355 3.701800 5.114352 6.188868 6.536517 4.058487 2.755763 4.201122 3.617946 2.154263 3.389049 1.081942 3.867704 2.135087 3.228045 3.370311 4.008840 5.031602 6.260334 6.720282 7.255413 6.820243 4.642794 4.069444 3.871516 5.287400 4.277326 4.385957 2.282494 4.297132 0.000000 2.873741 5.850667 5.322640 4.761386 6.457565 6.465494 6.975157 7.179467 5.037827 4.701974 5.250197 5.178295 3.413513 2.153639 3.868634 1.082654 3.403345 6.286071 2.154404 5.546243 7.186012 6.383223 7.909225 8.211937 6.747149 4.470965 6.067599 4.465532 5.768354 6.232206 4.792839 5.904120 2.454189 4.950306 0.000000 2.872887 4.790507 4.944292 4.793405 4.812764 7.158324 8.159935 8.446649 5.840824 4.705015 5.777782 5.457843 3.412142 3.868050 2.155864 3.404074 1.082598 4.941594 2.152076 4.688524 7.274079 8.016105 8.825047 9.270035 8.492985 6.100621 5.862090 5.038917 6.755542 6.343794 5.909943 4.570850 4.950316 2.460509 4.297528 0.000000 7.534840 2.739433 2.129012 3.234232 2.152714 4.914177 5.404887 6.355110 4.722662 3.362111 5.653676 2.845360 4.000755 5.171521 3.926373 6.072517 5.045613 1.077214 6.001729 3.155392 4.584627 5.553517 5.402791 6.929882 7.029087 5.349217 5.467298 5.924927 6.622740 2.757212 3.828465 3.498594 5.616389 3.355749 7.027162 5.395581 0.000000 5.785399 5.660076 3.137072 2.099885 2.153635 7.438963 7.604168 8.680121 6.663452 5.263886 7.665596 4.487121 4.762211 5.033086 4.549385 5.128847 4.648617 3.141722 4.934836 1.078852 7.662348 7.133051 7.892079 9.580983 8.943961 6.654240 7.966401 7.450530 8.606608 5.163428 4.637246 6.281843 5.551669 4.747272 5.711690 4.927962 4.168824 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4349602 0.2234507 0.1694621 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1708.2061959035 38 38 38 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 -0.0459372750 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 576 A 556 A 556 881 576 77 77 1712.4604783813 38 38 38 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 -0.0464598674 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 576 A 556 A 556 881 576 77 77 1710.8858017248 38 38 38 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 -0.0463473086 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 576 A 556 A 556 881 576 77 77 1711.4826996073 38 38 38 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 -0.0463530295 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 576 A 556 A 556 881 576 77 77 1711.6889089260 38 38 38 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 -0.0463490771 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 576 A 556 A 556 881 576 77 77 1711.6961333386 38 38 38 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 -0.0463667168 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 576 A 556 A 556 881 576 77 77 1711.7867656989 38 38 38 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 -0.0463774057 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 576 A 556 A 556 881 576 77 77 1711.8500981456 38 38 38 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 -0.0463893713 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 576 A 556 A 556 881 576 77 77 1711.8833916872 38 38 38 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 -0.0463946318 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= 556 RedAO= T EigKep= 1.17D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.82D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1281.86031706376 -1282.07352335956 -0.213206295802 -1282.35365490630 -0.280131546738 -1282.36641006401 -0.012755157714 -1282.37484528538 -0.008435221372 -1282.37517000375 -0.000324718372 -1282.37521708224 -0.000047078487 -1282.37521933771 -0.000002255464 -1282.37521951212 -0.000000174417 -1282.37521954891 -0.000000036791 -1282.37521955041 -0.000000001499 -1282.37521955075 -0.000000000337 -1282.37521955073 0.000000000018 -1282.37521955063 0.000000000100 -1282.37521955063 0.000000000002 -1282.37521955 15 1.278290262817e+03 -6.460509794788e+03 2.172597425828e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953844707 LenY= 4953512355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.28786887e+00 -1.62360701e+00 2.20700622e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 7 7 7 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 -0.014799309 -0.002975082 0.002130777 0.003961710 0.005317861 -0.013568670 0.011864258 -0.003408511 -0.004073690 -0.005659633 -0.005030431 0.017217410 -0.008350890 0.010425406 -0.007831400 -0.001924967 0.001426122 -0.005207107 0.001941274 0.007802620 0.006073330 0.005762885 -0.008699661 0.001259594 0.001070952 -0.002860371 0.002501372 -0.001983546 -0.003379010 0.010847843 -0.000820666 -0.005360995 -0.001967428 0.008460153 -0.001239868 0.004636586 -0.000198390 -0.000739752 -0.000477625 0.003220232 -0.001797226 0.004722614 0.000592819 0.001474145 -0.004666614 -0.000623606 -0.002102666 0.004497025 -0.002805119 0.001453830 -0.004490789 0.011460891 -0.000221045 -0.012187523 0.007226803 0.001449872 -0.000839933 -0.016096886 0.008689689 0.005826618 -0.000915598 0.000153143 -0.000367845 -0.001157620 0.000014760 0.000008132 0.000939833 0.000846555 -0.000335833 0.001148613 -0.000182730 -0.000635438 -0.000910318 -0.000575104 0.000296698 0.000114826 0.001264615 -0.000284917 0.000311314 0.001724046 -0.001548950 -0.001728295 0.000428630 0.000182269 0.001418305 -0.001044140 0.001240822 -0.000706433 -0.000369793 -0.001713231 -0.000835502 -0.001025220 -0.000352917 -0.000201111 -0.000662846 -0.001688773 0.000903820 0.000414013 -0.000186600 0.001296208 0.000357090 -0.000082539 -0.000950881 -0.000363617 0.000762304 -0.001137683 0.000018126 -0.000341075 0.000597835 -0.001256883 0.000449674 -0.000486278 0.000034428 0.000195827 0.017217410 0.004778645 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1282.37863472190 -1282.37865701705 -0.000022295156 -1282.37865713592 -0.000000118870 -1282.37865726399 -0.000000128070 -1282.37865727064 -0.000000006646 -1282.37865727207 -0.000000001432 -1282.37865727200 0.000000000071 -1282.37865727191 0.000000000091 -1282.37865727199 -0.000000000081 -1282.37865727196 0.000000000028 -1282.37865727 10 1.277681618420e+03 -6.429245903225e+03 2.157342379716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953844707 LenY= 4953512355 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) PT112377.200S Sat Jul 10 13:41:07 2021 -2.30426031e+00 -1.66986695e+00 1.95556912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1282.3786573 1.065E-9 1.915E-5 -0.1008544,-7.695933,7.7967874,0.2366068,0.4047173,1.3730998 C01 [X(C15H18Cl1N3O1)] 2.2430469 -1.7600483 -0.0853483 0.000051498 0.000006151 -0.000001337 -0.000009939 -0.000019003 0.000031141 -0.000025495 -0.000003803 0.000063428 0.000051230 -0.000052855 -0.000021419 0.000002900 -0.000020009 -0.000003238 -0.000025035 -0.000006509 0.000013189 0.000006629 -0.000015588 -0.000016936 0.000003243 0.000024987 -0.000008506 0.000027535 -0.000006336 -0.000001973 -0.000009462 0.000029664 -0.000048894 -0.000002625 -0.000030158 -0.000008409 0.000050251 -0.000002319 0.000000757 -0.000016838 0.000005219 0.000007149 -0.000011301 0.000000096 0.000001117 -0.000015569 -0.000006983 0.000007979 0.000021515 0.000009799 -0.000015257 0.000024952 -0.000001529 0.000010501 -0.000004944 0.000024831 -0.000053030 -0.000044519 -0.000010837 0.000010476 -0.000052820 0.000061844 0.000008894 0.000001876 0.000000986 0.000002618 0.000003444 0.000008037 -0.000002732 -0.000001572 0.000004591 0.000002285 -0.000000464 -0.000004520 0.000002048 0.000005162 0.000001747 -0.000003697 -0.000001026 0.000005227 -0.000001281 0.000002327 0.000007873 0.000013706 0.000009559 0.000001890 0.000000934 -0.000004027 0.000015273 -0.000000064 -0.000019794 0.000009088 -0.000005152 -0.000013172 -0.000012914 0.000000385 0.000001438 0.000002181 -0.000003424 0.000001252 -0.000001156 -0.000004851 -0.000000562 -0.000004536 0.000007569 -0.000005870 -0.000000581 0.000000450 -0.000005645 -0.000006932 0.000008393 0.000000140 -0.000007061 0.000008067 0.000005730 -0.000005856 -0.000000888 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-PALADIO PAULAPLA Optimization cyproconazole_RS CONF5 water EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization cyproconazole_RS CONF5 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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/cyproconazole_RS/water/CONF5/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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.769 1.4372 0.9657 1.363 1.4597 1.3429 1.3212 1.3285 1.3619 1.5092 1.5089 1.5201 1.0853 1.5111 1.0844 1.0841 1.0839 1.085 1.5612 1.5357 1.0941 1.5464 1.5339 1.0949 1.0924 1.0923 1.0879 1.087 1.4001 1.3965 1.3916 1.0827 1.3948 1.0819 1.3911 1.0827 1.388 1.0826 1.0772 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 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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 109.1092 121.8431 109.3653 128.2933 102.7278 102.5855 121.1668 116.0626 118.9186 115.7823 114.292 117.3982 118.2002 117.5123 118.4522 114.6308 118.3329 117.2513 118.3943 117.5428 114.648 112.2872 110.2361 107.3924 111.2617 107.1729 108.2865 109.9744 104.4189 111.0031 110.1398 112.1324 108.889 111.2635 111.9911 109.7288 108.2275 107.3866 108.0811 112.5716 108.0643 107.331 109.4734 110.2174 109.0937 120.6057 120.9233 118.3577 121.2684 120.449 118.2783 121.2507 120.1955 118.5492 118.8711 120.507 120.6208 118.8901 120.4426 120.6664 110.5027 122.8367 126.6555 119.2918 119.3497 121.3579 114.812 121.7447 123.4413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 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 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 16 66.3762 -175.4782 -58.2996 -173.218 -0.6883 99.1634 -139.8177 -22.2873 -71.8454 49.1734 166.7038 0.881 -179.8937 172.7913 -7.9834 0.2929 -179.2097 -0.6502 -179.8388 0.2111 179.7041 0.171 -143.9805 146.3743 2.2227 140.4359 -3.7255 -1.6381 -145.7995 90.0519 -145.2827 -27.5139 160.6861 -74.6485 43.1203 -56.7027 67.9627 -174.2685 -144.5609 0.1836 0.1947 144.9392 60.1761 -54.3746 -175.8013 -63.9215 -178.4722 60.1012 177.8724 63.3217 -58.105 -60.0685 178.6574 58.6299 65.1828 -56.0913 -176.1188 -177.2843 61.4415 -58.5859 69.8042 -50.4054 -170.4029 -172.1634 67.627 -52.3704 -48.8233 -169.0329 70.9697 171.1017 -12.8314 47.6547 -136.2784 -74.4874 101.5796 176.9331 -2.2949 0.767 -178.461 -176.8154 2.4014 -0.6621 178.5548 -0.4331 179.9398 178.8111 -0.8159 0.2274 179.8934 -179.002 0.664 -179.7498 -0.0224 -0.1232 179.6042 179.8511 0.1239 0.1859 -179.5413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00203 0.00225 0.00459 0.00464 0.00635 0.00707 0.00798 0.00852 0.01495 0.01691 0.01721 0.01756 0.01769 0.02072 0.02168 0.02212 0.02384 0.02560 0.02598 0.02845 0.02894 0.03002 0.03185 0.03305 0.03675 0.03873 0.04223 0.04376 0.04512 0.04668 0.04760 0.05258 0.05730 0.05735 0.05862 0.06129 0.06653 0.07247 0.07520 0.08179 0.08525 0.08624 0.11100 0.11233 0.11572 0.11907 0.11944 0.11965 0.12077 0.12788 0.13929 0.14318 0.14882 0.15049 0.15528 0.16417 0.17422 0.17759 0.18008 0.18462 0.18785 0.19814 0.20788 0.21139 0.22403 0.22657 0.23238 0.24587 0.24857 0.25316 0.26225 0.26512 0.27592 0.28944 0.29065 0.29505 0.31908 0.32314 0.32979 0.33509 0.33643 0.34119 0.34370 0.34840 0.34881 0.34926 0.35114 0.35333 0.35399 0.35484 0.35607 0.36028 0.36178 0.36583 0.36983 0.37098 0.37449 0.38240 0.40057 0.41394 0.42001 0.42967 0.46288 0.46874 0.48858 0.50402 0.51797 0.55038 Angle between quadratic step and forces= 66.97 degrees. 1 2 0.00046456 0.00000010 0.00000007 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 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 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 3.34287 2.71584 1.82499 2.57577 2.75851 2.53777 2.49678 2.51058 2.57364 2.85199 2.85137 2.87261 2.05095 2.85562 2.04913 2.04865 2.04831 2.05029 2.95016 2.90204 2.06762 2.92223 2.89856 2.06906 2.06432 2.06413 2.05577 2.05412 2.64572 2.63909 2.62965 2.04591 2.63584 2.04457 2.62875 2.04592 2.62297 2.04581 2.03564 2.03873 1.90431 2.12656 1.90878 2.23914 1.79294 1.79046 2.11476 2.02567 2.07552 2.02078 1.99477 2.04899 2.06298 2.05098 2.06738 2.00069 2.06530 2.04642 2.06637 2.05151 2.00098 1.95978 1.92398 1.87435 1.94188 1.87052 1.88996 1.91941 1.82245 1.93737 1.92230 1.95708 1.90047 1.94191 1.95461 1.91513 1.88893 1.87425 1.88637 1.96475 1.88608 1.87328 1.91067 1.92366 1.90404 2.10497 2.11051 2.06573 2.11653 2.10223 2.06435 2.11622 2.09781 2.06907 2.07469 2.10324 2.10523 2.07502 2.10212 2.10603 1.92864 2.14390 2.21056 2.08204 2.08304 2.11810 2.00385 2.12485 2.15446 1.15848 -3.06267 -1.01752 -3.02322 -0.01201 1.73073 -2.44028 -0.38899 -1.25394 0.85824 2.90953 0.01538 -3.13974 3.01578 -0.13934 0.00511 -3.12780 -0.01135 -3.13878 0.00368 3.13643 0.00298 -2.51293 2.55471 0.03879 2.45107 -0.06502 -0.02859 -2.54468 1.57170 -2.53566 -0.48021 2.80450 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-2.37897 -1.30026 1.77265 3.08797 -0.04019 0.01333 -3.11483 -3.08592 0.04199 -0.01150 3.11641 -0.00754 3.14056 3.12091 -0.01418 0.00396 3.13973 -3.12417 0.01160 -3.13722 -0.00037 -0.00214 3.13472 3.13899 0.00213 0.00322 -3.13363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.002146 0.000465 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.570025e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1711.8833916872 38 38 38 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 -0.0463946318 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.752246 0.000000 6.351673 2.921103 0.000000 5.717126 4.075086 1.363038 0.000000 6.590767 4.217355 2.195055 2.260685 0.000000 8.347742 2.970289 4.381412 5.408916 6.373809 0.000000 9.124040 4.092830 4.629148 5.534027 6.713335 1.509209 0.000000 9.346232 4.465245 5.687502 6.597919 7.763199 1.508879 1.511127 0.000000 6.866072 2.456726 3.856346 4.685598 5.831105 1.520121 2.638768 2.608788 0.000000 6.091418 1.437163 2.500998 3.404799 4.318342 2.558908 3.482614 3.938013 1.561158 0.000000 6.812070 2.996640 5.052774 5.839756 6.799354 2.506799 3.850338 3.247547 1.535695 2.556239 0.000000 6.703638 2.358710 1.459739 2.467428 3.612382 2.972655 3.234865 4.236273 2.547730 1.546375 3.916019 0.000000 4.558982 2.449150 2.850275 3.205296 4.277496 3.918873 4.802085 5.143255 2.567924 1.533854 3.050864 2.505939 0.000000 4.025052 3.751545 3.596144 3.515209 5.106243 4.468218 5.118678 5.404074 3.038410 2.549421 3.498388 3.193304 1.400056 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6.343794 5.909943 4.570850 4.950316 2.460509 4.297528 0.000000 7.534840 2.739433 2.129012 3.234232 2.152714 4.914177 5.404887 6.355110 4.722662 3.362111 5.653676 2.845360 4.000755 5.171521 3.926373 6.072517 5.045613 1.077214 6.001729 3.155392 4.584627 5.553517 5.402791 6.929882 7.029087 5.349217 5.467298 5.924927 6.622740 2.757212 3.828465 3.498594 5.616389 3.355749 7.027162 5.395581 0.000000 5.785399 5.660076 3.137072 2.099885 2.153635 7.438963 7.604168 8.680121 6.663452 5.263886 7.665596 4.487121 4.762211 5.033086 4.549385 5.128847 4.648617 3.141722 4.934836 1.078852 7.662348 7.133051 7.892079 9.580983 8.943961 6.654240 7.966401 7.450530 8.606608 5.163428 4.637246 6.281843 5.551669 4.747272 5.711690 4.927962 4.168824 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4349602 0.2234507 0.1694621 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= 556 RedAO= T EigKep= 1.17D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.82D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.37865727211 -1282.37865727 1 1.277681618304e+03 -6.429245903989e+03 2.157342380594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953844707 LenY= 4953512355 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 2.27D+02 6.07D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 3.63D+01 9.68D-01. 114 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 2.56D-01 3.76D-02. 114 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 1.24D-03 3.17D-03. 114 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 3.79D-06 2.24D-04. 109 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 7.44D-09 1.09D-05. 36 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 1.05D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 1.21D-14 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 718 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.367 2.159 260.332 -3.403 29.816 279.779 351.051 1.767 266.446 -3.785 39.306 303.725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT136659.200S Sat Jul 10 16:51:10 2021 -2.30426041e+00 -1.66986705e+00 1.95556862e-01 3.43366818e+02 2.15903992e+00 2.60332239e+02 -3.40300872e+00 2.98155138e+01 2.79779463e+02 -14.8154 -9.6124 -0.0014 -0.0005 0.0007 3.5727 27.8108 42.1986 46.9462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5767 41.9753 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-0.000000888 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/water/CONF5/ #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 cyproconazole_RS CONF5 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 576 A 556 A 556 881 576 77 77 1711.8833916872 38 38 38 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 -0.0463946318 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.752246 0.000000 6.351673 2.921103 0.000000 5.717126 4.075086 1.363038 0.000000 6.590767 4.217355 2.195055 2.260685 0.000000 8.347742 2.970289 4.381412 5.408916 6.373809 0.000000 9.124040 4.092830 4.629148 5.534027 6.713335 1.509209 0.000000 9.346232 4.465245 5.687502 6.597919 7.763199 1.508879 1.511127 0.000000 6.866072 2.456726 3.856346 4.685598 5.831105 1.520121 2.638768 2.608788 0.000000 6.091418 1.437163 2.500998 3.404799 4.318342 2.558908 3.482614 3.938013 1.561158 0.000000 6.812070 2.996640 5.052774 5.839756 6.799354 2.506799 3.850338 3.247547 1.535695 2.556239 0.000000 6.703638 2.358710 1.459739 2.467428 3.612382 2.972655 3.234865 4.236273 2.547730 1.546375 3.916019 0.000000 4.558982 2.449150 2.850275 3.205296 4.277496 3.918873 4.802085 5.143255 2.567924 1.533854 3.050864 2.505939 0.000000 4.025052 3.751545 3.596144 3.515209 5.106243 4.468218 5.118678 5.404074 3.038410 2.549421 3.498388 3.193304 1.400056 0.000000 4.026620 2.784809 3.281022 3.541149 3.965792 5.021447 6.016580 6.343391 3.754278 2.550424 3.932533 3.442955 1.396548 2.401642 0.000000 2.733541 4.878568 4.518320 4.103937 5.607418 5.842190 6.491856 6.733896 4.380980 3.836994 4.597748 4.429354 2.432908 1.391552 2.785989 0.000000 2.731807 4.176995 4.270122 4.125787 4.582550 6.281997 7.229621 7.518048 4.911741 3.839964 4.942078 4.615722 2.432490 2.785469 1.394826 2.423058 0.000000 6.819228 3.057973 1.342928 2.207997 1.328541 5.115757 5.500517 6.523734 4.708485 3.246237 5.733590 2.522671 3.591912 4.589033 3.553568 5.384581 4.526821 0.000000 1.768971 5.029190 4.786355 4.365536 5.361928 6.608273 7.413528 7.667258 5.145241 4.322654 5.203107 5.000503 2.790012 2.396001 2.396423 1.391074 1.388014 5.341444 0.000000 5.884150 4.646667 2.096924 1.321238 1.361913 6.446313 6.655497 7.728468 5.743726 4.313157 6.785340 3.499956 4.009697 4.481479 3.898129 4.839212 4.298323 2.099604 4.742962 0.000000 8.797013 2.687198 4.547618 5.738129 6.319145 1.085318 2.212446 2.208890 2.201387 2.836035 2.867765 3.298694 4.288839 5.101142 5.167735 6.452205 6.508479 5.008753 7.039921 6.618658 0.000000 8.696564 4.440837 4.380313 5.056040 6.536186 2.227037 1.084355 2.230066 2.815272 3.525952 4.168196 3.040903 4.630376 4.697672 5.932216 6.014352 7.031458 5.439415 7.047776 6.268063 3.100950 0.000000 9.964074 4.500106 4.908806 5.899678 6.848035 2.235913 1.084100 2.240481 3.535679 4.140091 4.728670 3.659874 5.558951 6.004476 6.677921 7.383028 7.947673 5.618223 8.235079 6.920530 2.498699 1.825093 0.000000 10.306297 5.063446 6.518369 7.519575 8.514785 2.236961 2.239685 1.083920 3.499518 4.779574 3.895470 5.098816 6.052476 6.412675 7.170892 7.740417 8.387867 7.231518 8.618735 8.595930 2.495622 3.117133 2.543067 0.000000 9.077866 5.000166 6.109837 6.856465 8.244688 2.225552 2.230901 1.084965 2.766072 4.246752 3.199913 4.655992 5.201732 5.199797 6.471176 6.439308 7.515035 7.073191 7.483034 8.058138 3.095779 2.513734 3.119699 1.825631 0.000000 6.667684 3.373501 4.072775 4.638076 6.157321 2.121845 2.696992 2.731554 1.094138 2.154767 2.147074 2.770906 2.757510 2.698364 4.110095 4.011985 5.080939 5.143136 5.022270 5.828654 3.063498 2.479964 3.726723 3.769516 2.539905 0.000000 7.289096 2.734973 5.292206 6.232619 6.840001 2.769051 4.259405 3.647223 2.185572 2.855894 1.094898 4.258929 3.488843 4.245992 4.077926 5.303323 5.171836 5.734569 5.683233 7.036975 2.697184 4.779647 4.965372 4.065599 3.843770 3.068977 0.000000 5.870676 3.349734 5.181289 5.772568 6.785348 3.471675 4.726008 4.221862 2.192729 2.793379 1.092392 4.238795 2.690364 2.953090 3.427080 3.822093 4.205110 5.872314 4.354573 6.666348 3.871171 4.865700 5.651309 4.935908 4.018483 2.516820 1.772105 0.000000 7.543330 3.997539 5.955276 6.713502 7.805379 2.733236 3.906732 2.928965 2.164242 3.501761 1.092288 4.706019 4.020435 4.224525 4.972429 5.275991 5.900119 6.712216 6.013044 7.736928 3.208076 4.255796 4.821773 3.465745 2.642084 2.464792 1.762565 1.768352 0.000000 7.761991 2.511658 2.073434 3.251385 3.998381 2.676140 2.749967 3.911674 2.835752 2.167108 4.231204 1.087869 3.444929 4.213382 4.304408 5.490618 5.563259 2.769163 6.045036 4.134847 2.791987 2.802547 2.888744 4.623806 4.551712 3.224651 4.418407 4.781242 4.929105 0.000000 6.693360 3.312926 2.063427 2.541135 4.233804 3.186086 3.094116 4.156494 2.722587 2.175915 4.175393 1.086991 2.833859 3.022451 3.976683 4.238014 4.971017 3.340420 5.059770 3.789966 3.800487 2.546055 3.644621 5.123742 4.391407 2.502755 4.749272 4.446134 4.807206 1.771619 0.000000 6.614911 0.965743 3.763225 4.805565 4.886790 3.332618 4.653922 4.737079 2.672269 1.976570 2.672522 3.220745 2.610379 3.903299 2.722698 4.914369 4.035168 3.839433 4.948182 5.322804 3.001150 5.063033 5.138310 5.267234 5.187386 3.644233 2.181174 2.912591 3.699180 3.438575 4.085456 0.000000 4.863249 4.139211 3.883450 3.830023 5.675981 4.098017 4.521446 4.797733 2.791851 2.757272 3.450109 3.184406 2.160691 1.082650 3.390784 2.129796 3.867795 5.051213 3.369254 4.981407 4.911918 3.967038 5.469386 5.852779 4.472198 2.092540 4.369505 3.098213 3.959731 4.114410 2.701885 4.385017 0.000000 4.866824 2.409604 3.345872 3.872355 3.701800 5.114352 6.188868 6.536517 4.058487 2.755763 4.201122 3.617946 2.154263 3.389049 1.081942 3.867704 2.135087 3.228045 3.370311 4.008840 5.031602 6.260334 6.720282 7.255413 6.820243 4.642794 4.069444 3.871516 5.287400 4.277326 4.385957 2.282494 4.297132 0.000000 2.873741 5.850667 5.322640 4.761386 6.457565 6.465494 6.975157 7.179467 5.037827 4.701974 5.250197 5.178295 3.413513 2.153639 3.868634 1.082654 3.403345 6.286071 2.154404 5.546243 7.186012 6.383223 7.909225 8.211937 6.747149 4.470965 6.067599 4.465532 5.768354 6.232206 4.792839 5.904120 2.454189 4.950306 0.000000 2.872887 4.790507 4.944292 4.793405 4.812764 7.158324 8.159935 8.446649 5.840824 4.705015 5.777782 5.457843 3.412142 3.868050 2.155864 3.404074 1.082598 4.941594 2.152076 4.688524 7.274079 8.016105 8.825047 9.270035 8.492985 6.100621 5.862090 5.038917 6.755542 6.343794 5.909943 4.570850 4.950316 2.460509 4.297528 0.000000 7.534840 2.739433 2.129012 3.234232 2.152714 4.914177 5.404887 6.355110 4.722662 3.362111 5.653676 2.845360 4.000755 5.171521 3.926373 6.072517 5.045613 1.077214 6.001729 3.155392 4.584627 5.553517 5.402791 6.929882 7.029087 5.349217 5.467298 5.924927 6.622740 2.757212 3.828465 3.498594 5.616389 3.355749 7.027162 5.395581 0.000000 5.785399 5.660076 3.137072 2.099885 2.153635 7.438963 7.604168 8.680121 6.663452 5.263886 7.665596 4.487121 4.762211 5.033086 4.549385 5.128847 4.648617 3.141722 4.934836 1.078852 7.662348 7.133051 7.892079 9.580983 8.943961 6.654240 7.966401 7.450530 8.606608 5.163428 4.637246 6.281843 5.551669 4.747272 5.711690 4.927962 4.168824 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4349602 0.2234507 0.1694621 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= 556 RedAO= T EigKep= 1.17D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.82D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.37865727199 -1282.37865727 1 1.277681618519e+03 -6.429245903923e+03 2.157342380314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953844707 LenY= 4953512355 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. PT1188.600S Sat Jul 10 16:52:55 2021 GINC-PALADIO PAULAPLA 10-Jul-2021 0 Wavefunction cyproconazole_RS CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3786573 RMSD=2.832e-09 Dipole=2.2430468,-1.7600482,-0.0853484 Quadrupole=-0.1008548,-7.6959319,7.7967867,0.2366063,0.4047172,1.3730991 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6374042069 -1.4374259469 0.4212209412 0 1.5450671897 0.1982753068 -1.7454248764 0 0.604778433 2.1434929772 0.220491206 0 -0.4246336133 2.370190547 1.0846615371 0 -0.6381623027 3.6677290521 -0.7542226761 0 3.683913875 -0.9624130064 -0.0422648777 0 4.3931493 -0.3521510277 1.1419124582 0 4.6977962403 -1.7729188989 0.7270448264 0 2.217330572 -1.3546343357 0.0355967955 0 1.2694168005 -0.1892111889 -0.389213989 0 1.9595321452 -2.6156540486 -0.8020956745 0 1.5766433339 1.0773107375 0.4431387513 0 -0.2098972998 -0.5535141797 -0.2113942508 0 -0.6626259425 -1.1353556957 0.9788380486 0 -1.1495527763 -0.2400774586 -1.1958491795 0 -2.0112573793 -1.4134480969 1.1795252747 0 -2.5059984336 -0.5088564097 -1.0132250787 0 0.4510703669 2.9155593475 -0.8675077693 0 -2.9194532765 -1.0948596802 0.1751507621 0 -1.1347042119 3.290477085 0.4565355018 0 4.0016272788 -0.6140236472 -1.0198116771 0 3.8165424782 -0.2078539381 2.048846164 0 5.1390245935 0.4118933807 0.9543507395 0 5.6533443847 -1.9795683801 0.2589565828 0 4.3205771251 -2.5714445523 1.3572923079 0 1.9958131555 -1.5862194985 1.0817501107 0 2.2125924066 -2.4517352177 -1.8546605459 0 0.9169133244 -2.937014883 -0.7473778063 0 2.5858980665 -3.4336970355 -0.4393760514 0 2.5606775335 1.4567338882 0.1763562951 0 1.5619155725 0.8421505362 1.5042858629 0 1.3060429007 -0.5272379144 -2.336320645 0 0.0332494244 -1.3692545616 1.7745644115 0 -0.8354126384 0.2317310621 -2.1174297228 0 -2.3477061548 -1.8645007003 2.1044546047 0 -3.2234237294 -0.2588137864 -1.7844568203 0 1.1442871069 2.9077060966 -1.6919945767 0 -2.0319282413 3.7070153387 0.8871237435 Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/water/CONF5/ #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 cyproconazole_RS CONF5 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 576 A 556 A 556 881 576 77 77 1711.8833916872 38 38 38 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 -0.0463946318 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.752246 0.000000 6.351673 2.921103 0.000000 5.717126 4.075086 1.363038 0.000000 6.590767 4.217355 2.195055 2.260685 0.000000 8.347742 2.970289 4.381412 5.408916 6.373809 0.000000 9.124040 4.092830 4.629148 5.534027 6.713335 1.509209 0.000000 9.346232 4.465245 5.687502 6.597919 7.763199 1.508879 1.511127 0.000000 6.866072 2.456726 3.856346 4.685598 5.831105 1.520121 2.638768 2.608788 0.000000 6.091418 1.437163 2.500998 3.404799 4.318342 2.558908 3.482614 3.938013 1.561158 0.000000 6.812070 2.996640 5.052774 5.839756 6.799354 2.506799 3.850338 3.247547 1.535695 2.556239 0.000000 6.703638 2.358710 1.459739 2.467428 3.612382 2.972655 3.234865 4.236273 2.547730 1.546375 3.916019 0.000000 4.558982 2.449150 2.850275 3.205296 4.277496 3.918873 4.802085 5.143255 2.567924 1.533854 3.050864 2.505939 0.000000 4.025052 3.751545 3.596144 3.515209 5.106243 4.468218 5.118678 5.404074 3.038410 2.549421 3.498388 3.193304 1.400056 0.000000 4.026620 2.784809 3.281022 3.541149 3.965792 5.021447 6.016580 6.343391 3.754278 2.550424 3.932533 3.442955 1.396548 2.401642 0.000000 2.733541 4.878568 4.518320 4.103937 5.607418 5.842190 6.491856 6.733896 4.380980 3.836994 4.597748 4.429354 2.432908 1.391552 2.785989 0.000000 2.731807 4.176995 4.270122 4.125787 4.582550 6.281997 7.229621 7.518048 4.911741 3.839964 4.942078 4.615722 2.432490 2.785469 1.394826 2.423058 0.000000 6.819228 3.057973 1.342928 2.207997 1.328541 5.115757 5.500517 6.523734 4.708485 3.246237 5.733590 2.522671 3.591912 4.589033 3.553568 5.384581 4.526821 0.000000 1.768971 5.029190 4.786355 4.365536 5.361928 6.608273 7.413528 7.667258 5.145241 4.322654 5.203107 5.000503 2.790012 2.396001 2.396423 1.391074 1.388014 5.341444 0.000000 5.884150 4.646667 2.096924 1.321238 1.361913 6.446313 6.655497 7.728468 5.743726 4.313157 6.785340 3.499956 4.009697 4.481479 3.898129 4.839212 4.298323 2.099604 4.742962 0.000000 8.797013 2.687198 4.547618 5.738129 6.319145 1.085318 2.212446 2.208890 2.201387 2.836035 2.867765 3.298694 4.288839 5.101142 5.167735 6.452205 6.508479 5.008753 7.039921 6.618658 0.000000 8.696564 4.440837 4.380313 5.056040 6.536186 2.227037 1.084355 2.230066 2.815272 3.525952 4.168196 3.040903 4.630376 4.697672 5.932216 6.014352 7.031458 5.439415 7.047776 6.268063 3.100950 0.000000 9.964074 4.500106 4.908806 5.899678 6.848035 2.235913 1.084100 2.240481 3.535679 4.140091 4.728670 3.659874 5.558951 6.004476 6.677921 7.383028 7.947673 5.618223 8.235079 6.920530 2.498699 1.825093 0.000000 10.306297 5.063446 6.518369 7.519575 8.514785 2.236961 2.239685 1.083920 3.499518 4.779574 3.895470 5.098816 6.052476 6.412675 7.170892 7.740417 8.387867 7.231518 8.618735 8.595930 2.495622 3.117133 2.543067 0.000000 9.077866 5.000166 6.109837 6.856465 8.244688 2.225552 2.230901 1.084965 2.766072 4.246752 3.199913 4.655992 5.201732 5.199797 6.471176 6.439308 7.515035 7.073191 7.483034 8.058138 3.095779 2.513734 3.119699 1.825631 0.000000 6.667684 3.373501 4.072775 4.638076 6.157321 2.121845 2.696992 2.731554 1.094138 2.154767 2.147074 2.770906 2.757510 2.698364 4.110095 4.011985 5.080939 5.143136 5.022270 5.828654 3.063498 2.479964 3.726723 3.769516 2.539905 0.000000 7.289096 2.734973 5.292206 6.232619 6.840001 2.769051 4.259405 3.647223 2.185572 2.855894 1.094898 4.258929 3.488843 4.245992 4.077926 5.303323 5.171836 5.734569 5.683233 7.036975 2.697184 4.779647 4.965372 4.065599 3.843770 3.068977 0.000000 5.870676 3.349734 5.181289 5.772568 6.785348 3.471675 4.726008 4.221862 2.192729 2.793379 1.092392 4.238795 2.690364 2.953090 3.427080 3.822093 4.205110 5.872314 4.354573 6.666348 3.871171 4.865700 5.651309 4.935908 4.018483 2.516820 1.772105 0.000000 7.543330 3.997539 5.955276 6.713502 7.805379 2.733236 3.906732 2.928965 2.164242 3.501761 1.092288 4.706019 4.020435 4.224525 4.972429 5.275991 5.900119 6.712216 6.013044 7.736928 3.208076 4.255796 4.821773 3.465745 2.642084 2.464792 1.762565 1.768352 0.000000 7.761991 2.511658 2.073434 3.251385 3.998381 2.676140 2.749967 3.911674 2.835752 2.167108 4.231204 1.087869 3.444929 4.213382 4.304408 5.490618 5.563259 2.769163 6.045036 4.134847 2.791987 2.802547 2.888744 4.623806 4.551712 3.224651 4.418407 4.781242 4.929105 0.000000 6.693360 3.312926 2.063427 2.541135 4.233804 3.186086 3.094116 4.156494 2.722587 2.175915 4.175393 1.086991 2.833859 3.022451 3.976683 4.238014 4.971017 3.340420 5.059770 3.789966 3.800487 2.546055 3.644621 5.123742 4.391407 2.502755 4.749272 4.446134 4.807206 1.771619 0.000000 6.614911 0.965743 3.763225 4.805565 4.886790 3.332618 4.653922 4.737079 2.672269 1.976570 2.672522 3.220745 2.610379 3.903299 2.722698 4.914369 4.035168 3.839433 4.948182 5.322804 3.001150 5.063033 5.138310 5.267234 5.187386 3.644233 2.181174 2.912591 3.699180 3.438575 4.085456 0.000000 4.863249 4.139211 3.883450 3.830023 5.675981 4.098017 4.521446 4.797733 2.791851 2.757272 3.450109 3.184406 2.160691 1.082650 3.390784 2.129796 3.867795 5.051213 3.369254 4.981407 4.911918 3.967038 5.469386 5.852779 4.472198 2.092540 4.369505 3.098213 3.959731 4.114410 2.701885 4.385017 0.000000 4.866824 2.409604 3.345872 3.872355 3.701800 5.114352 6.188868 6.536517 4.058487 2.755763 4.201122 3.617946 2.154263 3.389049 1.081942 3.867704 2.135087 3.228045 3.370311 4.008840 5.031602 6.260334 6.720282 7.255413 6.820243 4.642794 4.069444 3.871516 5.287400 4.277326 4.385957 2.282494 4.297132 0.000000 2.873741 5.850667 5.322640 4.761386 6.457565 6.465494 6.975157 7.179467 5.037827 4.701974 5.250197 5.178295 3.413513 2.153639 3.868634 1.082654 3.403345 6.286071 2.154404 5.546243 7.186012 6.383223 7.909225 8.211937 6.747149 4.470965 6.067599 4.465532 5.768354 6.232206 4.792839 5.904120 2.454189 4.950306 0.000000 2.872887 4.790507 4.944292 4.793405 4.812764 7.158324 8.159935 8.446649 5.840824 4.705015 5.777782 5.457843 3.412142 3.868050 2.155864 3.404074 1.082598 4.941594 2.152076 4.688524 7.274079 8.016105 8.825047 9.270035 8.492985 6.100621 5.862090 5.038917 6.755542 6.343794 5.909943 4.570850 4.950316 2.460509 4.297528 0.000000 7.534840 2.739433 2.129012 3.234232 2.152714 4.914177 5.404887 6.355110 4.722662 3.362111 5.653676 2.845360 4.000755 5.171521 3.926373 6.072517 5.045613 1.077214 6.001729 3.155392 4.584627 5.553517 5.402791 6.929882 7.029087 5.349217 5.467298 5.924927 6.622740 2.757212 3.828465 3.498594 5.616389 3.355749 7.027162 5.395581 0.000000 5.785399 5.660076 3.137072 2.099885 2.153635 7.438963 7.604168 8.680121 6.663452 5.263886 7.665596 4.487121 4.762211 5.033086 4.549385 5.128847 4.648617 3.141722 4.934836 1.078852 7.662348 7.133051 7.892079 9.580983 8.943961 6.654240 7.966401 7.450530 8.606608 5.163428 4.637246 6.281843 5.551669 4.747272 5.711690 4.927962 4.168824 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4349602 0.2234507 0.1694621 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= 556 RedAO= T EigKep= 1.17D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.82D-07 NBFU= 554 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.37865727199 -1282.37865727 1 1.277681618519e+03 -6.429245903923e+03 2.157342380314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953844707 LenY= 4953512355 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 5.1122 242.53 0.0036 0.000 75 79 -0.10703 76 78 -0.29155 76 79 0.22218 77 78 0.41297 77 79 0.41983 -1282.19078782 2 Singlet-A 5.5468 223.53 0.1902 0.000 76 78 0.20319 76 79 0.12288 77 78 0.49258 77 79 -0.42721 3 Singlet-A 5.8466 212.06 0.0209 0.000 77 80 0.68177 77 81 0.12457 4 Singlet-A 5.9193 209.46 0.0028 0.000 77 80 -0.15077 77 81 0.50339 77 82 0.40329 77 83 -0.15202 5 Singlet-A 5.9405 208.71 0.0247 0.000 74 78 -0.14505 75 78 0.60346 76 78 0.25752 77 79 0.13532 6 Singlet-A 6.0119 206.23 0.0145 0.000 74 79 -0.12717 75 78 -0.10927 75 79 0.59655 76 78 0.11762 76 79 0.29824 7 Singlet-A 6.0994 203.27 0.0118 0.000 70 78 -0.11356 73 78 -0.11923 74 78 0.61314 76 79 -0.20524 8 Singlet-A 6.1597 201.28 0.0104 0.000 74 78 0.12205 74 79 -0.25996 75 78 0.12400 77 81 -0.36468 77 82 0.47696 9 Singlet-A 6.1724 200.87 0.0507 0.000 73 79 -0.10296 74 79 0.50542 75 78 -0.17048 76 78 0.19349 77 79 0.11104 77 81 -0.22123 77 82 0.25409 10 Singlet-A 6.3401 195.56 0.0050 0.000 72 80 0.37824 75 80 -0.15135 76 80 0.54292 PT51355.500S Sat Jul 10 18:04:24 2021 GINC-PALADIO PAULAPLA 10-Jul-2021 0 Electronic spectrum cyproconazole_RS CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3786573 RMSD=3.108e-09 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6374042069 -1.4374259469 0.4212209412 0 1.5450671897 0.1982753068 -1.7454248764 0 0.604778433 2.1434929772 0.220491206 0 -0.4246336133 2.370190547 1.0846615371 0 -0.6381623027 3.6677290521 -0.7542226761 0 3.683913875 -0.9624130064 -0.0422648777 0 4.3931493 -0.3521510277 1.1419124582 0 4.6977962403 -1.7729188989 0.7270448264 0 2.217330572 -1.3546343357 0.0355967955 0 1.2694168005 -0.1892111889 -0.389213989 0 1.9595321452 -2.6156540486 -0.8020956745 0 1.5766433339 1.0773107375 0.4431387513 0 -0.2098972998 -0.5535141797 -0.2113942508 0 -0.6626259425 -1.1353556957 0.9788380486 0 -1.1495527763 -0.2400774586 -1.1958491795 0 -2.0112573793 -1.4134480969 1.1795252747 0 -2.5059984336 -0.5088564097 -1.0132250787 0 0.4510703669 2.9155593475 -0.8675077693 0 -2.9194532765 -1.0948596802 0.1751507621 0 -1.1347042119 3.290477085 0.4565355018 0 4.0016272788 -0.6140236472 -1.0198116771 0 3.8165424782 -0.2078539381 2.048846164 0 5.1390245935 0.4118933807 0.9543507395 0 5.6533443847 -1.9795683801 0.2589565828 0 4.3205771251 -2.5714445523 1.3572923079 0 1.9958131555 -1.5862194985 1.0817501107 0 2.2125924066 -2.4517352177 -1.8546605459 0 0.9169133244 -2.937014883 -0.7473778063 0 2.5858980665 -3.4336970355 -0.4393760514 0 2.5606775335 1.4567338882 0.1763562951 0 1.5619155725 0.8421505362 1.5042858629 0 1.3060429007 -0.5272379144 -2.336320645 0 0.0332494244 -1.3692545616 1.7745644115 0 -0.8354126384 0.2317310621 -2.1174297228 0 -2.3477061548 -1.8645007003 2.1044546047 0 -3.2234237294 -0.2588137864 -1.7844568203 0 1.1442871069 2.9077060966 -1.6919945767 0 -2.0319282413 3.7070153387 0.8871237435 Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/water/CONF5/ #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 cyproconazole_RS CONF5 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 1070 A 950 A 950 1375 1070 77 77 1711.8833916872 38 38 38 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 -0.0463946318 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.752246 0.000000 6.351673 2.921103 0.000000 5.717126 4.075086 1.363038 0.000000 6.590767 4.217355 2.195055 2.260685 0.000000 8.347742 2.970289 4.381412 5.408916 6.373809 0.000000 9.124040 4.092830 4.629148 5.534027 6.713335 1.509209 0.000000 9.346232 4.465245 5.687502 6.597919 7.763199 1.508879 1.511127 0.000000 6.866072 2.456726 3.856346 4.685598 5.831105 1.520121 2.638768 2.608788 0.000000 6.091418 1.437163 2.500998 3.404799 4.318342 2.558908 3.482614 3.938013 1.561158 0.000000 6.812070 2.996640 5.052774 5.839756 6.799354 2.506799 3.850338 3.247547 1.535695 2.556239 0.000000 6.703638 2.358710 1.459739 2.467428 3.612382 2.972655 3.234865 4.236273 2.547730 1.546375 3.916019 0.000000 4.558982 2.449150 2.850275 3.205296 4.277496 3.918873 4.802085 5.143255 2.567924 1.533854 3.050864 2.505939 0.000000 4.025052 3.751545 3.596144 3.515209 5.106243 4.468218 5.118678 5.404074 3.038410 2.549421 3.498388 3.193304 1.400056 0.000000 4.026620 2.784809 3.281022 3.541149 3.965792 5.021447 6.016580 6.343391 3.754278 2.550424 3.932533 3.442955 1.396548 2.401642 0.000000 2.733541 4.878568 4.518320 4.103937 5.607418 5.842190 6.491856 6.733896 4.380980 3.836994 4.597748 4.429354 2.432908 1.391552 2.785989 0.000000 2.731807 4.176995 4.270122 4.125787 4.582550 6.281997 7.229621 7.518048 4.911741 3.839964 4.942078 4.615722 2.432490 2.785469 1.394826 2.423058 0.000000 6.819228 3.057973 1.342928 2.207997 1.328541 5.115757 5.500517 6.523734 4.708485 3.246237 5.733590 2.522671 3.591912 4.589033 3.553568 5.384581 4.526821 0.000000 1.768971 5.029190 4.786355 4.365536 5.361928 6.608273 7.413528 7.667258 5.145241 4.322654 5.203107 5.000503 2.790012 2.396001 2.396423 1.391074 1.388014 5.341444 0.000000 5.884150 4.646667 2.096924 1.321238 1.361913 6.446313 6.655497 7.728468 5.743726 4.313157 6.785340 3.499956 4.009697 4.481479 3.898129 4.839212 4.298323 2.099604 4.742962 0.000000 8.797013 2.687198 4.547618 5.738129 6.319145 1.085318 2.212446 2.208890 2.201387 2.836035 2.867765 3.298694 4.288839 5.101142 5.167735 6.452205 6.508479 5.008753 7.039921 6.618658 0.000000 8.696564 4.440837 4.380313 5.056040 6.536186 2.227037 1.084355 2.230066 2.815272 3.525952 4.168196 3.040903 4.630376 4.697672 5.932216 6.014352 7.031458 5.439415 7.047776 6.268063 3.100950 0.000000 9.964074 4.500106 4.908806 5.899678 6.848035 2.235913 1.084100 2.240481 3.535679 4.140091 4.728670 3.659874 5.558951 6.004476 6.677921 7.383028 7.947673 5.618223 8.235079 6.920530 2.498699 1.825093 0.000000 10.306297 5.063446 6.518369 7.519575 8.514785 2.236961 2.239685 1.083920 3.499518 4.779574 3.895470 5.098816 6.052476 6.412675 7.170892 7.740417 8.387867 7.231518 8.618735 8.595930 2.495622 3.117133 2.543067 0.000000 9.077866 5.000166 6.109837 6.856465 8.244688 2.225552 2.230901 1.084965 2.766072 4.246752 3.199913 4.655992 5.201732 5.199797 6.471176 6.439308 7.515035 7.073191 7.483034 8.058138 3.095779 2.513734 3.119699 1.825631 0.000000 6.667684 3.373501 4.072775 4.638076 6.157321 2.121845 2.696992 2.731554 1.094138 2.154767 2.147074 2.770906 2.757510 2.698364 4.110095 4.011985 5.080939 5.143136 5.022270 5.828654 3.063498 2.479964 3.726723 3.769516 2.539905 0.000000 7.289096 2.734973 5.292206 6.232619 6.840001 2.769051 4.259405 3.647223 2.185572 2.855894 1.094898 4.258929 3.488843 4.245992 4.077926 5.303323 5.171836 5.734569 5.683233 7.036975 2.697184 4.779647 4.965372 4.065599 3.843770 3.068977 0.000000 5.870676 3.349734 5.181289 5.772568 6.785348 3.471675 4.726008 4.221862 2.192729 2.793379 1.092392 4.238795 2.690364 2.953090 3.427080 3.822093 4.205110 5.872314 4.354573 6.666348 3.871171 4.865700 5.651309 4.935908 4.018483 2.516820 1.772105 0.000000 7.543330 3.997539 5.955276 6.713502 7.805379 2.733236 3.906732 2.928965 2.164242 3.501761 1.092288 4.706019 4.020435 4.224525 4.972429 5.275991 5.900119 6.712216 6.013044 7.736928 3.208076 4.255796 4.821773 3.465745 2.642084 2.464792 1.762565 1.768352 0.000000 7.761991 2.511658 2.073434 3.251385 3.998381 2.676140 2.749967 3.911674 2.835752 2.167108 4.231204 1.087869 3.444929 4.213382 4.304408 5.490618 5.563259 2.769163 6.045036 4.134847 2.791987 2.802547 2.888744 4.623806 4.551712 3.224651 4.418407 4.781242 4.929105 0.000000 6.693360 3.312926 2.063427 2.541135 4.233804 3.186086 3.094116 4.156494 2.722587 2.175915 4.175393 1.086991 2.833859 3.022451 3.976683 4.238014 4.971017 3.340420 5.059770 3.789966 3.800487 2.546055 3.644621 5.123742 4.391407 2.502755 4.749272 4.446134 4.807206 1.771619 0.000000 6.614911 0.965743 3.763225 4.805565 4.886790 3.332618 4.653922 4.737079 2.672269 1.976570 2.672522 3.220745 2.610379 3.903299 2.722698 4.914369 4.035168 3.839433 4.948182 5.322804 3.001150 5.063033 5.138310 5.267234 5.187386 3.644233 2.181174 2.912591 3.699180 3.438575 4.085456 0.000000 4.863249 4.139211 3.883450 3.830023 5.675981 4.098017 4.521446 4.797733 2.791851 2.757272 3.450109 3.184406 2.160691 1.082650 3.390784 2.129796 3.867795 5.051213 3.369254 4.981407 4.911918 3.967038 5.469386 5.852779 4.472198 2.092540 4.369505 3.098213 3.959731 4.114410 2.701885 4.385017 0.000000 4.866824 2.409604 3.345872 3.872355 3.701800 5.114352 6.188868 6.536517 4.058487 2.755763 4.201122 3.617946 2.154263 3.389049 1.081942 3.867704 2.135087 3.228045 3.370311 4.008840 5.031602 6.260334 6.720282 7.255413 6.820243 4.642794 4.069444 3.871516 5.287400 4.277326 4.385957 2.282494 4.297132 0.000000 2.873741 5.850667 5.322640 4.761386 6.457565 6.465494 6.975157 7.179467 5.037827 4.701974 5.250197 5.178295 3.413513 2.153639 3.868634 1.082654 3.403345 6.286071 2.154404 5.546243 7.186012 6.383223 7.909225 8.211937 6.747149 4.470965 6.067599 4.465532 5.768354 6.232206 4.792839 5.904120 2.454189 4.950306 0.000000 2.872887 4.790507 4.944292 4.793405 4.812764 7.158324 8.159935 8.446649 5.840824 4.705015 5.777782 5.457843 3.412142 3.868050 2.155864 3.404074 1.082598 4.941594 2.152076 4.688524 7.274079 8.016105 8.825047 9.270035 8.492985 6.100621 5.862090 5.038917 6.755542 6.343794 5.909943 4.570850 4.950316 2.460509 4.297528 0.000000 7.534840 2.739433 2.129012 3.234232 2.152714 4.914177 5.404887 6.355110 4.722662 3.362111 5.653676 2.845360 4.000755 5.171521 3.926373 6.072517 5.045613 1.077214 6.001729 3.155392 4.584627 5.553517 5.402791 6.929882 7.029087 5.349217 5.467298 5.924927 6.622740 2.757212 3.828465 3.498594 5.616389 3.355749 7.027162 5.395581 0.000000 5.785399 5.660076 3.137072 2.099885 2.153635 7.438963 7.604168 8.680121 6.663452 5.263886 7.665596 4.487121 4.762211 5.033086 4.549385 5.128847 4.648617 3.141722 4.934836 1.078852 7.662348 7.133051 7.892079 9.580983 8.943961 6.654240 7.966401 7.450530 8.606608 5.163428 4.637246 6.281843 5.551669 4.747272 5.711690 4.927962 4.168824 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4349602 0.2234507 0.1694621 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= 950 RedAO= T EigKep= 1.00D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 7.36D-07 NBFU= 947 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= 1057 1057 1057 1057 1057 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.38388056093 -1282.43740308856 -0.053522527631 -1282.43738641201 0.000016676548 -1282.43767834740 -0.000291935388 -1282.43770074030 -0.000022392897 -1282.43770385265 -0.000003112348 -1282.43770412787 -0.000000275228 -1282.43770414773 -0.000000019856 -1282.43770415033 -0.000000002595 -1282.43770415064 -0.000000000310 -1282.43770415067 -0.000000000029 -1282.43770415068 -0.000000000016 -1282.43770415 12 1.277418667674e+03 -6.429321193277e+03 2.157621573635e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4952209095 LenY= 4951063125 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. PT54966.900S Sat Jul 10 19:20:50 2021 GINC-PALADIO PAULAPLA 10-Jul-2021 0 Single Point cyproconazole_RS CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.4377042 RMSD=4.448e-09 Dipole=2.2468277,-1.7239415,-0.1016258 Quadrupole=-0.2734911,-7.4962466,7.7697377,0.2852924,0.3777183,1.344038 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6374042069 -1.4374259469 0.4212209412 0 1.5450671897 0.1982753068 -1.7454248764 0 0.604778433 2.1434929772 0.220491206 0 -0.4246336133 2.370190547 1.0846615371 0 -0.6381623027 3.6677290521 -0.7542226761 0 3.683913875 -0.9624130064 -0.0422648777 0 4.3931493 -0.3521510277 1.1419124582 0 4.6977962403 -1.7729188989 0.7270448264 0 2.217330572 -1.3546343357 0.0355967955 0 1.2694168005 -0.1892111889 -0.389213989 0 1.9595321452 -2.6156540486 -0.8020956745 0 1.5766433339 1.0773107375 0.4431387513 0 -0.2098972998 -0.5535141797 -0.2113942508 0 -0.6626259425 -1.1353556957 0.9788380486 0 -1.1495527763 -0.2400774586 -1.1958491795 0 -2.0112573793 -1.4134480969 1.1795252747 0 -2.5059984336 -0.5088564097 -1.0132250787 0 0.4510703669 2.9155593475 -0.8675077693 0 -2.9194532765 -1.0948596802 0.1751507621 0 -1.1347042119 3.290477085 0.4565355018 0 4.0016272788 -0.6140236472 -1.0198116771 0 3.8165424782 -0.2078539381 2.048846164 0 5.1390245935 0.4118933807 0.9543507395 0 5.6533443847 -1.9795683801 0.2589565828 0 4.3205771251 -2.5714445523 1.3572923079 0 1.9958131555 -1.5862194985 1.0817501107 0 2.2125924066 -2.4517352177 -1.8546605459 0 0.9169133244 -2.937014883 -0.7473778063 0 2.5858980665 -3.4336970355 -0.4393760514 0 2.5606775335 1.4567338882 0.1763562951 0 1.5619155725 0.8421505362 1.5042858629 0 1.3060429007 -0.5272379144 -2.336320645 0 0.0332494244 -1.3692545616 1.7745644115 0 -0.8354126384 0.2317310621 -2.1174297228 0 -2.3477061548 -1.8645007003 2.1044546047 0 -3.2234237294 -0.2588137864 -1.7844568203 0 1.1442871069 2.9077060966 -1.6919945767 0 -2.0319282413 3.7070153387 0.8871237435