Gaussian 16 GINC-PALADIO PAULAPLA Optimization cyproconazole_RS CONF11 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-2512236/Gau-23938.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512236/" chk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/water/CONF11/op #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 CONF11 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 1.7339 1.41 0.964 1.3355 1.4454 1.3325 1.307 1.3124 1.3449 1.499 1.4977 1.514 1.0872 1.4967 1.0832 1.0824 1.0821 1.0836 1.5521 1.5251 1.0956 1.5425 1.5177 1.0907 1.0902 1.0905 1.0905 1.0877 1.3929 1.3897 1.3842 1.0826 1.3887 1.0798 1.3858 1.0811 1.3827 1.0814 1.077 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 38 108.8477 121.3799 109.5774 128.7369 102.4523 101.9125 121.5989 115.5303 118.9568 114.3696 115.1744 118.1349 118.2018 117.5792 118.5549 114.0635 118.3212 117.6393 118.5126 117.7375 114.1883 112.5522 109.8373 107.3742 111.4441 107.3436 108.0756 110.698 109.1509 107.1886 110.0765 110.5164 109.1463 111.6544 112.276 109.9195 107.8595 107.4954 107.4262 112.3579 108.7996 106.7699 110.1446 111.3716 107.1958 119.8387 121.9144 118.2388 121.4321 120.7016 117.8663 121.094 120.8729 118.0331 119.0982 120.1002 120.8014 119.371 119.8974 120.7316 110.6107 123.3082 126.0617 119.5545 119.6832 120.7622 115.4428 121.4286 123.1286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -63.0304 58.2796 176.3691 -174.8056 -0.6309 106.5988 -131.1665 -15.7779 -66.3592 55.8755 171.264 0.6777 179.1623 174.2998 -7.2157 0.4067 -179.4989 -0.3931 -178.8264 -0.02 179.8838 0.191 -144.0431 148.1088 3.8747 139.7961 -4.0679 -1.8644 -145.7284 87.5683 -147.6358 -30.3461 158.1799 -77.0243 40.2654 -60.4549 64.3409 -178.3694 -143.7021 0.6381 0.1963 144.5365 63.6598 -57.102 -177.7403 -60.2505 178.9877 58.3494 -178.4077 60.8305 -59.8078 -61.3621 177.3578 57.8415 64.0704 -57.2097 -176.7261 -178.2132 60.5067 -59.0096 70.0155 -51.4537 -170.2505 -168.2976 70.2332 -48.5636 -46.8384 -168.3076 72.8956 179.0792 -1.9783 58.3636 -122.6939 -62.8282 116.1143 179.6908 -0.2369 0.7097 -179.218 -179.5614 0.4643 -0.6027 179.4231 -0.3385 179.8156 179.5912 -0.2547 0.1303 -179.826 -179.8947 0.149 179.8992 -0.1561 -0.2559 179.6887 -179.7969 0.2585 0.159 -179.7856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1722.9713013544 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= 1.11D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 5.11D-07 NBFU= 554 Berny optimization. local minimum Step number 14 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00319 0.00400 0.00479 0.00573 0.00792 0.01121 0.01600 0.01677 0.01963 0.02200 0.02233 0.02259 0.02266 0.02278 0.02286 0.02299 0.02315 0.02333 0.02635 0.02664 0.03159 0.03160 0.03517 0.03630 0.03745 0.03993 0.04738 0.05082 0.05154 0.05345 0.05495 0.05708 0.05730 0.06159 0.06944 0.08994 0.09400 0.10131 0.10350 0.10606 0.12851 0.14624 0.15739 0.15780 0.15982 0.16000 0.16002 0.16004 0.16007 0.16021 0.16048 0.16073 0.16558 0.17294 0.17429 0.17612 0.18760 0.20500 0.21538 0.22020 0.22862 0.23330 0.23527 0.24368 0.24992 0.25704 0.26458 0.26725 0.28286 0.28728 0.29620 0.30111 0.31274 0.32359 0.33132 0.33732 0.34288 0.34753 0.34904 0.34951 0.35124 0.35155 0.35179 0.35590 0.35627 0.35712 0.35762 0.35813 0.35855 0.35916 0.36140 0.36324 0.36629 0.39790 0.42917 0.43289 0.44333 0.47166 0.47751 0.48267 0.49333 0.52554 0.53270 0.53912 0.54762 0.60105 0.63557 -4.21077906e-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 3.34316 2.71377 1.82432 2.57587 2.75674 2.53798 2.49701 2.51068 2.57365 2.85203 2.85213 2.87466 2.05401 2.85459 2.04894 2.04852 2.04809 2.05013 2.95250 2.89955 2.06794 2.93443 2.88681 2.06555 2.06422 2.06458 2.05752 2.05525 2.64495 2.63828 2.62910 2.04631 2.63644 2.04236 2.62866 2.04582 2.62295 2.04594 2.03587 2.03869 1.89348 2.12899 1.90860 2.23567 1.79293 1.79027 2.11628 2.02232 2.07449 2.00698 2.00447 2.04776 2.06330 2.05114 2.06745 2.00090 2.06436 2.04473 2.06643 2.05246 2.00192 1.96808 1.92350 1.86929 1.93788 1.86607 1.89549 1.92537 1.89458 1.86960 1.92381 1.94893 1.89993 1.93464 1.95234 1.91626 1.88684 1.88564 1.88616 1.95811 1.88480 1.87629 1.91241 1.93054 1.90016 2.09497 2.11895 2.06782 2.11637 2.10115 2.06560 2.11377 2.09632 2.07307 2.07404 2.10372 2.10541 2.07613 2.10183 2.10522 1.92886 2.14339 2.21082 2.08153 2.08347 2.11818 2.00399 2.12469 2.15447 -1.08022 1.02938 3.07831 -3.01493 -0.01287 1.73353 -2.44034 -0.39268 -1.24055 0.86878 2.91643 0.01608 -3.14081 3.00721 -0.14969 0.00588 -3.12711 -0.01157 -3.13713 0.00332 3.13614 -0.00011 -2.51497 2.56906 0.05421 2.44852 -0.06514 -0.02696 -2.54062 1.54469 -2.56218 -0.50330 2.77688 -1.32999 0.72889 -1.02990 1.14641 -3.07790 -2.52558 0.00428 0.00171 2.53157 1.12540 -0.96664 -3.08081 -1.04303 -3.13507 1.03395 -3.10789 1.08325 -1.03091 -1.08463 3.09125 0.99735 1.10890 -0.99840 -3.09230 -3.12730 1.04858 -1.04532 1.14200 -0.95132 -3.04627 -3.03062 1.15924 -0.93570 -0.88747 -2.98079 1.20745 3.00822 -0.19215 0.89843 -2.30194 -1.22955 1.85327 3.09675 -0.03215 0.01222 -3.11668 -3.09347 0.04139 -0.00976 3.12510 -0.00738 3.14071 3.12178 -0.01331 0.00256 3.14125 -3.13238 0.00631 -3.13785 -0.00014 -0.00277 3.13494 3.14022 0.00251 0.00154 -3.13617 0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00003 -0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00027 -0.00021 -0.00023 -0.00005 0.00012 0.00012 0.00008 -0.00004 -0.00008 -0.00012 -0.00024 -0.00018 -0.00005 0.00000 0.00013 -0.00003 -0.00006 0.00015 0.00001 -0.00008 -0.00005 -0.00003 -0.00006 0.00000 -0.00003 0.00006 0.00005 0.00005 0.00005 0.00011 0.00008 0.00002 0.00008 0.00004 -0.00001 0.00007 0.00004 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00007 -0.00006 -0.00015 -0.00002 -0.00002 -0.00011 -0.00002 -0.00001 -0.00011 0.00001 -0.00003 0.00001 0.00001 -0.00004 -0.00000 0.00006 0.00002 0.00005 0.00002 0.00003 0.00013 0.00000 0.00002 0.00012 0.00009 0.00011 0.00020 0.00021 0.00025 0.00028 0.00032 0.00016 0.00020 0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 0.00006 -0.00000 0.00004 0.00000 -0.00007 -0.00006 -0.00000 -0.00004 0.00003 0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00000 0.00003 0.00000 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00005 0.00003 -0.00005 0.00001 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00008 -0.00004 -0.00005 -0.00002 -0.00006 0.00008 0.00004 0.00001 0.00007 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00005 -0.00001 0.00001 -0.00004 0.00009 -0.00011 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00005 -0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00058 -0.00053 -0.00056 -0.00005 0.00013 0.00019 0.00017 0.00004 -0.00003 -0.00004 -0.00018 -0.00018 -0.00004 0.00001 0.00015 -0.00005 -0.00006 0.00014 -0.00000 -0.00006 -0.00005 -0.00002 -0.00007 0.00001 -0.00003 0.00007 0.00005 0.00005 0.00003 0.00013 0.00010 0.00004 0.00009 0.00006 -0.00001 0.00010 0.00007 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00016 -0.00016 -0.00025 -0.00013 -0.00013 -0.00022 -0.00012 -0.00012 -0.00021 -0.00001 -0.00006 -0.00001 -0.00002 -0.00007 -0.00002 0.00004 -0.00001 0.00004 0.00005 0.00005 0.00016 0.00003 0.00003 0.00013 0.00013 0.00013 0.00024 0.00002 0.00001 0.00010 0.00008 -0.00003 -0.00004 -0.00005 -0.00007 -0.00003 -0.00006 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 3.34326 2.71383 1.82432 2.57591 2.75674 2.53791 2.49695 2.51068 2.57362 2.85205 2.85214 2.87472 2.05400 2.85460 2.04893 2.04853 2.04809 2.05013 2.95250 2.89955 2.06795 2.93443 2.88684 2.06556 2.06423 2.06461 2.05755 2.05525 2.64496 2.63828 2.62913 2.04631 2.63648 2.04238 2.62869 2.04582 2.62296 2.04594 2.03589 2.03871 1.89348 2.12897 1.90861 2.23571 1.79291 1.79026 2.11622 2.02235 2.07444 2.00699 2.00450 2.04776 2.06329 2.05113 2.06743 2.00093 2.06435 2.04472 2.06641 2.05246 2.00194 1.96810 1.92347 1.86928 1.93786 1.86615 1.89545 1.92532 1.89456 1.86954 1.92389 1.94897 1.89994 1.93471 1.95237 1.91625 1.88683 1.88561 1.88612 1.95816 1.88479 1.87630 1.91237 1.93063 1.90004 2.09498 2.11894 2.06782 2.11638 2.10115 2.06559 2.11378 2.09634 2.07305 2.07403 2.10371 2.10543 2.07612 2.10180 2.10526 1.92886 2.14343 2.21078 2.08153 2.08346 2.11819 2.00402 2.12468 2.15446 -1.08080 1.02885 3.07775 -3.01498 -0.01274 1.73371 -2.44017 -0.39264 -1.24057 0.86873 2.91625 0.01590 -3.14086 3.00722 -0.14954 0.00583 -3.12717 -0.01143 -3.13713 0.00326 3.13610 -0.00013 -2.51503 2.56907 0.05418 2.44859 -0.06509 -0.02691 -2.54059 1.54482 -2.56208 -0.50327 2.77697 -1.32993 0.72888 -1.02980 1.14648 -3.07789 -2.52557 0.00429 0.00171 2.53157 1.12524 -0.96680 -3.08105 -1.04316 -3.13520 1.03373 -3.10801 1.08313 -1.03112 -1.08464 3.09119 0.99734 1.10888 -0.99847 -3.09232 -3.12726 1.04858 -1.04528 1.14205 -0.95127 -3.04611 -3.03060 1.15927 -0.93557 -0.88734 -2.98066 1.20769 3.00824 -0.19214 0.89852 -2.30185 -1.22958 1.85323 3.09671 -0.03223 0.01219 -3.11674 -3.09343 0.04141 -0.00973 3.12510 -0.00736 3.14069 3.12182 -0.01331 0.00256 3.14125 -3.13237 0.00632 -3.13785 -0.00013 -0.00273 3.13499 3.14022 0.00250 0.00153 -3.13618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.000867 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.102085e-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 1.7691 1.4361 0.9654 1.3631 1.4588 1.343 1.3214 1.3286 1.3619 1.5092 1.5093 1.5212 1.0869 1.5106 1.0843 1.084 1.0838 1.0849 1.5624 1.5344 1.0943 1.5528 1.5276 1.093 1.0923 1.0925 1.0888 1.0876 1.3996 1.3961 1.3913 1.0829 1.3951 1.0808 1.391 1.0826 1.388 1.0827 1.0773 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 108.4885 121.9823 109.3549 128.0943 102.7273 102.5748 121.2537 115.8705 118.8593 114.9912 114.8474 117.3279 118.2184 117.5218 118.4562 114.643 118.2793 117.1541 118.3979 117.5971 114.7014 112.7629 110.2082 107.1027 111.0322 106.9182 108.6037 110.3157 108.5515 107.1203 110.2261 111.6657 108.8582 110.847 111.861 109.7934 108.1081 108.0392 108.0691 112.1912 107.9911 107.5034 109.5728 110.6116 108.871 120.0327 121.4069 118.4772 121.2591 120.3869 118.3501 121.1102 120.1105 118.7782 118.8336 120.5343 120.631 118.9537 120.4257 120.6203 110.5155 122.8071 126.6708 119.2629 119.3739 121.3628 114.8201 121.7358 123.4422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -61.8921 58.9791 176.3742 -172.7428 -0.7375 99.3237 -139.8209 -22.4989 -71.0781 49.7773 167.0993 0.9214 -179.9554 172.3002 -8.5765 0.3367 -179.1704 -0.6628 -179.744 0.1901 179.6878 -0.0064 -144.0969 147.1964 3.1059 140.2899 -3.7322 -1.545 -145.5671 88.5044 -146.8021 -28.8372 159.1036 -76.2029 41.7621 -59.0091 65.6844 -176.3506 -144.7049 0.2454 0.0979 145.0481 64.4807 -55.3846 -176.5172 -59.7611 -179.6264 59.241 -178.0689 62.0658 -59.0668 -62.145 177.1157 57.144 63.5352 -57.2042 -177.1758 -179.1812 60.0794 -59.8923 65.4316 -54.5068 -174.5382 -173.642 66.4196 -53.6118 -50.8482 -170.7866 69.182 172.358 -11.0093 51.476 -131.8913 -70.4481 106.1846 177.4309 -1.8423 0.7004 -178.5728 -177.2427 2.3712 -0.5592 179.0548 -0.423 179.9495 178.8646 -0.7629 0.1469 179.9803 -179.4721 0.3614 -179.7858 -0.008 -0.1587 179.6191 179.9215 0.144 0.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0461263121 PCM SMD-Coulomb. 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3.910654 1.552104 0.000000 6.595861 2.949311 5.013762 5.814008 6.743234 2.486994 3.836331 3.245012 1.525105 2.542790 0.000000 6.688273 2.407192 1.445380 2.425439 3.580537 2.990175 3.214709 4.208383 2.536178 1.542545 3.897699 0.000000 4.518488 2.357140 2.815864 3.275294 4.192238 3.879091 4.764027 5.084319 2.522584 1.517653 2.982581 2.493662 0.000000 3.984812 3.665026 3.363171 3.325427 4.795761 4.462796 5.090924 5.388759 3.052681 2.519376 3.556465 3.058679 1.392945 0.000000 3.990027 2.674596 3.482514 3.915121 4.172559 4.925485 5.964354 6.213779 3.629929 2.542532 3.683712 3.554741 1.389698 2.388173 0.000000 2.701308 4.776648 4.347606 4.010629 5.330446 5.803831 6.452680 6.676046 4.348352 3.804489 4.572975 4.337591 2.422258 1.384213 2.772703 0.000000 2.700457 4.062233 4.440888 4.513677 4.771128 6.172134 7.169718 7.366064 4.776496 3.821155 4.675576 4.704112 2.419355 2.766264 1.388744 2.406749 0.000000 6.697841 3.090854 1.332481 2.179788 1.312382 5.150972 5.506321 6.526573 4.662542 3.184322 5.671593 2.504980 3.464709 4.287450 3.653514 5.113841 4.590517 0.000000 1.733851 4.922419 4.798651 4.548668 5.311589 6.531281 7.366989 7.554298 5.055934 4.302081 5.041696 5.011454 2.784646 2.387937 2.392495 1.385810 1.382693 5.234394 0.000000 6.016827 4.711220 2.060216 1.307024 1.344905 6.423389 6.571092 7.638592 5.692153 4.302585 6.744003 3.450342 4.019706 4.225812 4.254652 4.656172 4.680136 2.063923 4.862910 0.000000 8.703074 2.776981 4.658125 5.805349 6.450625 1.087152 2.198527 2.183726 2.207774 2.871484 2.832593 3.393199 4.282391 5.121941 5.102953 6.441217 6.428979 5.154889 6.992770 6.705216 0.000000 8.655234 4.429063 4.296611 4.903336 6.437135 2.225169 1.083151 2.216859 2.822882 3.493609 4.179248 2.978397 4.608364 4.672189 5.918272 5.990273 7.015094 5.378942 7.034821 6.116652 3.099638 0.000000 9.908293 4.514735 4.924781 5.840657 6.873063 2.225330 1.082418 2.227230 3.524963 4.112250 4.703127 3.669059 5.528416 5.971602 6.652388 7.348737 7.918858 5.678954 8.209933 6.877763 2.480064 1.816852 0.000000 10.124853 5.098113 6.515318 7.443170 8.534126 2.225275 2.226524 1.082128 3.481336 4.759121 3.879887 5.093578 5.992944 6.399202 7.029759 7.679651 8.219723 7.282248 8.494245 8.542265 2.460144 3.101828 2.530664 0.000000 8.889263 5.005777 6.030662 6.708761 8.161799 2.218764 2.218988 1.083574 2.758749 4.218678 3.225386 4.599215 5.140104 5.192813 6.323391 6.378349 7.337795 7.026442 7.350496 7.917203 3.077432 2.502521 3.106691 1.818247 0.000000 6.541958 3.352856 4.008201 4.556187 6.063826 2.117340 2.705182 2.702791 1.095623 2.150180 2.136171 2.741414 2.725801 2.716637 4.013333 3.980362 4.965197 5.065264 4.940464 5.728290 3.069957 2.514062 3.737317 3.734919 2.502476 0.000000 7.053696 2.690099 5.278446 6.235347 6.821164 2.762643 4.248465 3.669466 2.177912 2.838861 1.090728 4.255094 3.407704 4.282189 3.799415 5.263550 4.878284 5.702793 5.505766 7.032045 2.670771 4.785496 4.939669 4.082715 3.894144 3.060220 0.000000 5.631412 3.295309 5.132795 5.758008 6.706094 3.453868 4.712552 4.207850 2.185178 2.793790 1.090196 4.219321 2.632669 3.041365 3.151822 3.808411 3.899241 5.781265 4.171057 6.624423 3.849255 4.878071 5.630077 4.909363 4.023583 2.501726 1.762832 0.000000 7.304425 3.956763 5.912577 6.668642 7.746211 2.708313 3.902022 2.930360 2.155987 3.488139 1.090465 4.686244 3.956737 4.297809 4.718683 5.259807 5.614013 6.656230 5.838657 7.679580 3.146293 4.285608 4.801238 3.440431 2.686959 2.457339 1.758960 1.757752 0.000000 7.747555 2.605833 2.072262 3.182166 3.994737 2.733729 2.739210 3.922222 2.858459 2.174245 4.254267 1.090524 3.437282 4.105247 4.403723 5.411643 5.644685 2.803967 6.056813 4.076915 2.937350 2.723501 2.901255 4.663880 4.533910 3.225621 4.460920 4.800060 4.952210 0.000000 6.717097 3.350561 2.044331 2.474712 4.190365 3.179597 3.061995 4.089903 2.702966 2.187517 4.145764 1.087653 2.857364 2.913685 4.111075 4.176970 5.092165 3.320858 5.108804 3.718765 3.860337 2.476142 3.648999 5.074412 4.287890 2.462906 4.732753 4.419640 4.770555 1.753156 0.000000 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8.353218 7.222867 8.587363 8.611953 2.482289 3.117038 2.542557 0.000000 9.022801 5.035209 6.096718 6.860782 8.224219 2.224739 2.230961 1.084882 2.764098 4.240607 3.223216 4.642155 5.180084 5.182880 6.430360 6.407408 7.463927 7.045277 7.436059 8.054544 3.088771 2.514177 3.119953 1.826006 0.000000 6.643215 3.374882 4.074420 4.659390 6.155861 2.119123 2.700098 2.718692 1.094306 2.152599 2.150149 2.763188 2.749693 2.700223 4.087322 4.002577 5.053496 5.132017 5.000496 5.843403 3.068335 2.487936 3.732150 3.755077 2.518817 0.000000 7.204878 2.667096 5.263214 6.200672 6.778903 2.777677 4.271295 3.688077 2.177787 2.830745 1.093043 4.251715 3.434459 4.237050 3.958755 5.272558 5.053150 5.684429 5.604000 6.986340 2.694576 4.787820 4.970755 4.111515 3.895057 3.066232 0.000000 5.806197 3.297594 5.180317 5.768756 6.774942 3.469960 4.727039 4.223409 2.189910 2.795019 1.092340 4.238974 2.668196 2.974341 3.343230 3.814015 4.113371 5.866059 4.296076 6.657453 3.871465 4.868169 5.650995 4.935090 4.020874 2.509904 1.769222 0.000000 7.492047 3.964680 5.956691 6.727384 7.787445 2.721462 3.915573 2.937891 2.164085 3.500657 1.092531 4.713079 4.004105 4.256810 4.896754 5.284072 5.819572 6.692596 5.969372 7.737051 3.169294 4.281280 4.820343 3.458644 2.675943 2.478060 1.768606 1.768372 0.000000 7.767888 2.631019 2.072378 3.251821 3.997761 2.693479 2.722800 3.904732 2.835303 2.174752 4.238234 1.088793 3.447425 4.166991 4.354879 5.456885 5.604451 2.767619 6.049689 4.134947 2.869309 2.727330 2.881562 4.635995 4.523628 3.200580 4.426711 4.786530 4.930954 0.000000 6.668415 3.372467 2.065266 2.546796 4.237221 3.237801 3.138333 4.184833 2.746763 2.187050 4.189090 1.087590 2.825317 2.953832 4.004843 4.178491 4.984287 3.341556 5.037255 3.795269 3.886001 2.558867 3.708152 5.162576 4.391946 2.510018 4.753872 4.442639 4.830624 1.770404 0.000000 7.614213 0.965388 3.236995 4.512717 4.522964 2.670116 3.715058 4.152229 2.634521 1.968128 3.265279 2.572362 3.231430 4.455919 3.652251 5.657705 5.046130 3.269834 5.881370 5.070555 2.165526 4.216254 3.953764 4.629402 4.845340 3.612535 2.876039 3.859965 4.128475 2.357165 3.545492 0.000000 4.863651 4.104672 3.802713 3.749095 5.614168 4.107495 4.507506 4.801755 2.817703 2.739878 3.516054 3.095819 2.159841 1.082860 3.390972 2.130488 3.867165 4.984368 3.369363 4.914732 4.936492 3.937452 5.451774 5.859716 4.476564 2.119874 4.408937 3.171641 4.051431 4.024135 2.582882 4.696869 0.000000 4.869117 2.315088 3.465822 3.976104 3.844098 5.092295 6.185133 6.504982 4.016477 2.759525 4.092700 3.692765 2.152006 3.387837 1.080772 3.868218 2.136890 3.374242 3.371629 4.128649 5.031378 6.258268 6.732250 7.223001 6.773069 4.613881 3.910753 3.763843 5.177893 4.364805 4.443835 3.222075 4.294747 0.000000 2.873294 5.789960 5.284496 4.713627 6.446953 6.461633 6.962564 7.162413 5.037673 4.689135 5.264538 5.125367 3.412958 2.153619 3.870155 1.082599 3.403360 6.268662 2.154424 5.520514 7.200477 6.364099 7.899948 8.195591 6.720286 4.467674 6.060709 4.480480 5.803604 6.177291 4.710863 6.592212 2.455604 4.950785 0.000000 2.872732 4.699260 5.045361 4.890714 4.974999 7.135737 8.155773 8.408099 5.801179 4.705154 5.675418 5.508172 3.410749 3.867242 2.156028 3.403822 1.082663 5.079856 2.151640 4.825525 7.273607 8.015264 8.838174 9.228661 8.434385 6.068843 5.718572 4.926865 6.649304 6.406974 5.940059 5.642699 4.949772 2.463778 4.297171 0.000000 7.607012 2.769480 2.128927 3.234231 2.153014 4.884318 5.347411 6.318204 4.696714 3.346827 5.627620 2.841260 4.015463 5.152717 4.017546 6.080889 5.146288 1.077338 6.060419 3.155461 4.591256 5.476404 5.345773 6.903006 6.986374 5.323903 5.416006 5.920045 6.589721 2.754014 3.827189 2.729708 5.555164 3.501883 7.017034 5.534365 0.000000 5.858620 5.629253 3.137135 2.099885 2.153627 7.460358 7.627160 8.696022 6.672242 5.257542 7.654483 4.486987 4.772799 5.009994 4.623798 5.128112 4.744791 3.141613 4.990938 1.078827 7.710005 7.145469 7.926692 9.602666 8.947365 6.676226 7.912637 7.439904 8.610798 5.163806 4.643387 6.123164 5.491035 4.853967 5.687818 5.064556 4.168940 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4293895 0.2245406 0.1695037 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= 573 572 573 573 573 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 1704.6592264278 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 -0.0454467748 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 1708.2895724657 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 -0.0458627305 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 1707.2656317177 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 -0.0457799936 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 1708.6704823011 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 -0.0458658598 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 1710.3369448548 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 -0.0459857480 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 1710.4601671112 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 -0.0460148734 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 1710.6766119211 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 -0.0460480041 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 1710.8910749925 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 -0.0460780545 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 1711.0184562946 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 -0.0460919968 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 1711.1015230569 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 -0.0461016488 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 1711.1435523097 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 -0.0461068946 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 1711.1882932858 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 -0.0461126749 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 1711.2091001693 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 -0.0461156183 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= 1.19D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 5.59D-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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1281.85723656921 -1282.06997708108 -0.212740511874 -1282.35146576395 -0.281488682869 -1282.36530910669 -0.013843342738 -1282.37398258674 -0.008673480050 -1282.37431220116 -0.000329614418 -1282.37435909392 -0.000046892758 -1282.37436150848 -0.000002414561 -1282.37436167684 -0.000000168364 -1282.37436171601 -0.000000039164 -1282.37436171736 -0.000000001350 -1282.37436171779 -0.000000000437 -1282.37436171776 0.000000000035 -1282.37436171785 -0.000000000095 -1282.37436171773 0.000000000123 -1282.37436172 15 1.278293426852e+03 -6.451856594830e+03 2.168257729196e+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. -3.17949808e+00 -8.87754854e-01 -1.67208125e-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 -0.014710135 -0.003477740 0.002107806 0.002294904 0.003801104 -0.014925292 0.011492435 -0.004455832 -0.004664811 -0.004663112 -0.004355369 0.018069198 -0.008260916 0.010711918 -0.007652132 -0.001408876 0.001119166 -0.005298128 0.002166890 0.008043764 0.005441235 0.005455609 -0.008821509 0.001736419 0.001851791 -0.002408239 0.002935394 -0.002066729 -0.003034008 0.010434855 -0.001264891 -0.004839547 -0.001898616 0.008385799 -0.000517451 0.005020700 -0.000119928 -0.000318174 0.000026665 0.002717523 -0.001321766 0.004985720 0.000592600 0.001357506 -0.004561340 -0.000752272 -0.001372199 0.004719897 -0.002718831 0.000450164 -0.004565701 0.010332633 -0.001030622 -0.013218630 0.007212911 0.001746393 -0.000992898 -0.015520047 0.009040599 0.006309879 -0.001235929 0.000385480 -0.000347447 -0.001235439 0.000046882 0.000156500 0.000994364 0.000793881 -0.000385132 0.001200307 -0.000354008 -0.000618978 -0.000951901 -0.000621663 0.000496128 -0.000165708 0.001131884 -0.000277702 0.000301653 0.001332555 -0.001636650 -0.001724743 0.000223218 0.000218086 0.001339873 -0.000893649 0.000807077 -0.000709556 -0.000612531 -0.001750960 -0.000919421 -0.001287336 -0.000419565 0.001285393 0.000358531 -0.000880285 0.001109236 0.000403451 -0.000179852 0.001640790 0.000353397 -0.000164463 -0.000948305 -0.000341184 0.000896404 -0.001196459 -0.000122991 -0.000540582 0.000662495 -0.001430255 0.000261842 -0.000464005 0.000316181 0.000355361 0.018069198 0.004789933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1282.37812433152 -1282.37812871816 -0.000004386632 -1282.37812870587 0.000000012288 -1282.37812878511 -0.000000079241 -1282.37812878599 -0.000000000878 -1282.37812878655 -0.000000000561 -1282.37812878674 -0.000000000190 -1282.37812878662 0.000000000121 -1282.37812878676 -0.000000000142 -1282.37812878663 0.000000000132 -1282.37812879 10 1.277682968452e+03 -6.427935905962e+03 2.156705418126e+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) PT153293.100S Sat Jul 10 05:13:17 2021 -3.28162958e+00 -8.83328231e-01 -2.82458296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1282.3781288 1.276E-9 1.145E-5 5.8409065,-9.6282318,3.7873253,2.8651878,-2.1752719,-1.6157423 C01 [X(C15H18Cl1N3O1)] 3.266101 -0.9273302 0.3190412 -0.000020290 -0.000000419 0.000004432 -0.000000638 -0.000002396 -0.000020804 -0.000000228 0.000002130 -0.000035750 -0.000025749 0.000033574 0.000006325 -0.000011021 -0.000001512 0.000010996 0.000021508 0.000002741 -0.000027639 -0.000002778 0.000005704 0.000015454 -0.000003013 -0.000012058 0.000006155 -0.000028735 0.000001363 0.000008404 0.000021384 -0.000008294 0.000022038 -0.000002720 0.000022979 0.000004148 -0.000035155 -0.000003018 -0.000004010 -0.000005786 0.000004885 -0.000009409 0.000008470 0.000003754 0.000005056 0.000021318 0.000000837 -0.000001135 0.000000856 0.000001034 0.000013804 -0.000015776 0.000001483 -0.000003084 0.000019923 -0.000011806 0.000028248 -0.000004266 0.000002352 -0.000004289 0.000031338 -0.000023698 -0.000006243 -0.000000988 -0.000004198 0.000000069 0.000002309 -0.000001427 -0.000001461 0.000003275 -0.000002453 -0.000003461 0.000002009 -0.000001175 -0.000002093 -0.000000047 -0.000005912 0.000000196 0.000005076 -0.000007460 0.000002422 -0.000000736 -0.000007536 -0.000006468 -0.000005157 -0.000005788 -0.000000334 0.000002109 -0.000010114 0.000002552 0.000011179 -0.000001510 0.000001766 0.000014894 0.000010835 0.000001090 -0.000003625 0.000004117 0.000000872 0.000000932 -0.000001861 0.000002176 -0.000002006 0.000003169 -0.000005966 0.000001377 0.000000282 0.000003840 0.000002445 0.000003634 -0.000004019 0.000001635 0.000003255 -0.000006579 -0.000003322 0.000004509 0.000002701 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 CONF11 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 CONF11 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/CONF11/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 1.7691 1.4361 0.9654 1.3631 1.4588 1.343 1.3214 1.3286 1.3619 1.5092 1.5093 1.5212 1.0869 1.5106 1.0843 1.084 1.0838 1.0849 1.5624 1.5344 1.0943 1.5528 1.5276 1.093 1.0923 1.0925 1.0888 1.0876 1.3996 1.3961 1.3913 1.0829 1.3951 1.0808 1.391 1.0826 1.388 1.0827 1.0773 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 108.4885 121.9823 109.3549 128.0943 102.7273 102.5748 121.2537 115.8705 118.8593 114.9912 114.8474 117.3279 118.2184 117.5218 118.4562 114.643 118.2793 117.1541 118.3979 117.5971 114.7014 112.7629 110.2082 107.1027 111.0322 106.9182 108.6037 110.3157 108.5515 107.1203 110.2261 111.6657 108.8582 110.847 111.861 109.7934 108.1081 108.0392 108.0691 112.1912 107.9911 107.5034 109.5728 110.6116 108.871 120.0327 121.4069 118.4772 121.2591 120.3869 118.3501 121.1102 120.1105 118.7782 118.8336 120.5343 120.631 118.9537 120.4257 120.6203 110.5155 122.8071 126.6708 119.2629 119.3739 121.3628 114.8201 121.7358 123.4422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -61.8921 58.9791 176.3742 -172.7428 -0.7375 99.3237 -139.8209 -22.4989 -71.0781 49.7773 167.0993 0.9214 -179.9554 172.3002 -8.5765 0.3367 -179.1704 -0.6628 -179.744 0.1901 179.6878 -0.0064 -144.0969 147.1964 3.1059 140.2899 -3.7322 -1.545 -145.5671 88.5044 -146.8021 -28.8372 159.1036 -76.2029 41.7621 -59.0091 65.6844 -176.3506 -144.7049 0.2454 0.0979 145.0481 64.4807 -55.3846 -176.5172 -59.7611 -179.6264 59.241 -178.0689 62.0658 -59.0668 -62.145 177.1157 57.144 63.5352 -57.2042 -177.1758 -179.1812 60.0794 -59.8923 65.4316 -54.5068 -174.5382 -173.642 66.4196 -53.6118 -50.8482 -170.7866 69.182 172.358 -11.0093 51.476 -131.8913 -70.4481 106.1846 177.4309 -1.8423 0.7004 -178.5728 -177.2427 2.3712 -0.5592 179.0548 -0.423 179.9495 178.8646 -0.7629 0.1469 179.9803 -179.4721 0.3614 -179.7858 -0.008 -0.1587 179.6191 179.9215 0.144 0.0884 -179.6891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00186 0.00207 0.00386 0.00419 0.00552 0.00644 0.00708 0.00825 0.01495 0.01703 0.01722 0.01769 0.01770 0.02078 0.02181 0.02203 0.02360 0.02581 0.02589 0.02849 0.02890 0.02980 0.03185 0.03308 0.03654 0.03867 0.04231 0.04376 0.04521 0.04657 0.04768 0.05308 0.05710 0.05732 0.05864 0.06351 0.06691 0.07243 0.07621 0.08122 0.08395 0.08634 0.11061 0.11167 0.11468 0.11825 0.11936 0.11980 0.12024 0.12604 0.14003 0.14532 0.14887 0.15054 0.15801 0.16297 0.17607 0.17853 0.17878 0.18616 0.18963 0.19770 0.20790 0.21066 0.22235 0.22597 0.22738 0.24720 0.24946 0.25315 0.25984 0.26412 0.27707 0.28844 0.29301 0.30195 0.31309 0.31752 0.33305 0.33401 0.33533 0.34073 0.34319 0.34419 0.34650 0.34957 0.35099 0.35314 0.35425 0.35492 0.35803 0.36000 0.36167 0.36400 0.37012 0.37108 0.37443 0.38149 0.40000 0.41146 0.41916 0.42604 0.46295 0.46643 0.48791 0.50421 0.51966 0.54989 Angle between quadratic step and forces= 70.25 degrees. 1 2 0.00026179 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.34316 2.71377 1.82432 2.57587 2.75674 2.53798 2.49701 2.51068 2.57365 2.85203 2.85213 2.87466 2.05401 2.85459 2.04894 2.04852 2.04809 2.05013 2.95250 2.89955 2.06794 2.93443 2.88681 2.06555 2.06422 2.06458 2.05752 2.05525 2.64495 2.63828 2.62910 2.04631 2.63644 2.04236 2.62866 2.04582 2.62295 2.04594 2.03587 2.03869 1.89348 2.12899 1.90860 2.23567 1.79293 1.79027 2.11628 2.02232 2.07449 2.00698 2.00447 2.04776 2.06330 2.05114 2.06745 2.00090 2.06436 2.04473 2.06643 2.05246 2.00192 1.96808 1.92350 1.86929 1.93788 1.86607 1.89549 1.92537 1.89458 1.86960 1.92381 1.94893 1.89993 1.93464 1.95234 1.91626 1.88684 1.88564 1.88616 1.95811 1.88480 1.87629 1.91241 1.93054 1.90016 2.09497 2.11895 2.06782 2.11637 2.10115 2.06560 2.11377 2.09632 2.07307 2.07404 2.10372 2.10541 2.07613 2.10183 2.10522 1.92886 2.14339 2.21082 2.08153 2.08347 2.11818 2.00399 2.12469 2.15447 -1.08022 1.02938 3.07831 -3.01493 -0.01287 1.73353 -2.44034 -0.39268 -1.24055 0.86878 2.91643 0.01608 -3.14081 3.00721 -0.14969 0.00588 -3.12711 -0.01157 -3.13713 0.00332 3.13614 -0.00011 -2.51497 2.56906 0.05421 2.44852 -0.06514 -0.02696 -2.54062 1.54469 -2.56218 -0.50330 2.77688 -1.32999 0.72889 -1.02990 1.14641 -3.07790 -2.52558 0.00428 0.00171 2.53157 1.12540 -0.96664 -3.08081 -1.04303 -3.13507 1.03395 -3.10789 1.08325 -1.03091 -1.08463 3.09125 0.99735 1.10890 -0.99840 -3.09230 -3.12730 1.04858 -1.04532 1.14200 -0.95132 -3.04627 -3.03062 1.15924 -0.93570 -0.88747 -2.98079 1.20745 3.00822 -0.19215 0.89843 -2.30194 -1.22955 1.85327 3.09675 -0.03215 0.01222 -3.11668 -3.09347 0.04139 -0.00976 3.12510 -0.00738 3.14071 3.12178 -0.01331 0.00256 3.14125 -3.13238 0.00631 -3.13785 -0.00014 -0.00277 3.13494 3.14022 0.00251 0.00154 -3.13617 0.00002 0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00002 0.00001 0.00006 0.00001 0.00005 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00000 -0.00003 -0.00001 -0.00010 0.00007 -0.00009 0.00007 0.00003 0.00002 -0.00002 0.00003 -0.00006 0.00002 -0.00003 0.00003 -0.00006 0.00006 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00008 -0.00004 -0.00003 -0.00003 -0.00005 0.00009 -0.00001 0.00001 0.00008 0.00004 -0.00001 -0.00002 -0.00004 -0.00006 0.00004 -0.00000 0.00004 -0.00006 0.00014 -0.00017 -0.00004 0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00075 -0.00067 -0.00069 -0.00010 0.00011 -0.00004 -0.00008 -0.00026 -0.00029 -0.00033 -0.00051 -0.00012 -0.00006 0.00011 0.00017 -0.00007 -0.00003 0.00007 0.00000 -0.00000 -0.00003 -0.00010 -0.00013 -0.00008 -0.00011 0.00014 0.00015 0.00011 0.00012 0.00014 0.00012 0.00004 0.00006 0.00004 -0.00004 0.00011 0.00008 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00011 -0.00019 -0.00006 -0.00007 -0.00015 -0.00007 -0.00007 -0.00015 0.00008 0.00002 0.00007 0.00008 0.00002 0.00007 0.00015 0.00009 0.00014 -0.00000 0.00001 0.00018 0.00000 0.00002 0.00018 0.00006 0.00008 0.00024 0.00023 0.00031 0.00030 0.00038 0.00018 0.00026 0.00003 -0.00001 -0.00005 -0.00009 -0.00004 -0.00005 0.00004 0.00002 0.00003 -0.00002 0.00007 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00005 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 3.34325 2.71385 1.82432 2.57594 2.75671 2.53791 2.49695 2.51071 2.57362 2.85207 2.85215 2.87476 2.05400 2.85462 2.04893 2.04853 2.04810 2.05014 2.95246 2.89955 2.06795 2.93441 2.88684 2.06557 2.06424 2.06462 2.05756 2.05525 2.64497 2.63826 2.62912 2.04632 2.63650 2.04238 2.62871 2.04582 2.62297 2.04594 2.03589 2.03871 1.89347 2.12902 1.90861 2.23567 1.79290 1.79025 2.11618 2.02239 2.07440 2.00704 2.00450 2.04777 2.06328 2.05118 2.06739 2.00092 2.06433 2.04476 2.06637 2.05252 2.00191 1.96810 1.92346 1.86927 1.93787 1.86616 1.89545 1.92534 1.89455 1.86955 1.92390 1.94893 1.89995 1.93473 1.95239 1.91625 1.88682 1.88560 1.88610 1.95815 1.88480 1.87633 1.91235 1.93067 1.89999 2.09493 2.11898 2.06783 2.11637 2.10114 2.06560 2.11377 2.09637 2.07303 2.07404 2.10370 2.10543 2.07614 2.10177 2.10527 1.92886 2.14344 2.21077 2.08153 2.08348 2.11817 2.00403 2.12467 2.15446 -1.08097 1.02871 3.07762 -3.01503 -0.01276 1.73349 -2.44042 -0.39294 -1.24083 0.86845 2.91592 0.01596 -3.14087 3.00731 -0.14952 0.00581 -3.12715 -0.01150 -3.13712 0.00332 3.13611 -0.00021 -2.51510 2.56898 0.05409 2.44866 -0.06499 -0.02685 -2.54051 1.54483 -2.56206 -0.50327 2.77694 -1.32995 0.72884 -1.02980 1.14649 -3.07789 -2.52558 0.00427 0.00170 2.53155 1.12530 -0.96676 -3.08100 -1.04309 -3.13514 1.03380 -3.10795 1.08318 -1.03106 -1.08455 3.09127 0.99742 1.10897 -0.99839 -3.09223 -3.12715 1.04868 -1.04517 1.14200 -0.95131 -3.04609 -3.03062 1.15926 -0.93552 -0.88740 -2.98071 1.20770 3.00844 -0.19184 0.89872 -2.30156 -1.22937 1.85353 3.09678 -0.03217 0.01217 -3.11677 -3.09351 0.04133 -0.00972 3.12512 -0.00735 3.14070 3.12185 -0.01329 0.00256 3.14126 -3.13237 0.00633 -3.13785 -0.00014 -0.00272 3.13499 3.14021 0.00250 0.00151 -3.13620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001385 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.717209e-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 1.7691 1.4361 0.9654 1.3631 1.4588 1.343 1.3214 1.3286 1.3619 1.5092 1.5093 1.5212 1.0869 1.5106 1.0843 1.084 1.0838 1.0849 1.5624 1.5344 1.0943 1.5528 1.5276 1.093 1.0923 1.0925 1.0888 1.0876 1.3996 1.3961 1.3913 1.0829 1.3951 1.0808 1.391 1.0826 1.388 1.0827 1.0773 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 108.4885 121.9823 109.3549 128.0943 102.7273 102.5748 121.2537 115.8705 118.8593 114.9912 114.8474 117.3279 118.2184 117.5218 118.4562 114.643 118.2793 117.1541 118.3979 117.5971 114.7014 112.7629 110.2082 107.1027 111.0322 106.9182 108.6037 110.3157 108.5515 107.1203 110.2261 111.6657 108.8582 110.847 111.861 109.7934 108.1081 108.0392 108.0691 112.1912 107.9911 107.5034 109.5728 110.6116 108.871 120.0327 121.4069 118.4772 121.2591 120.3869 118.3501 121.1102 120.1105 118.7782 118.8336 120.5343 120.631 118.9537 120.4257 120.6203 110.5155 122.8071 126.6708 119.2629 119.3739 121.3628 114.8201 121.7358 123.4422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -61.8921 58.9791 176.3742 -172.7428 -0.7375 99.3237 -139.8209 -22.4989 -71.0781 49.7773 167.0993 0.9214 -179.9554 172.3002 -8.5765 0.3367 -179.1704 -0.6628 -179.744 0.1901 179.6878 -0.0064 -144.0969 147.1964 3.1059 140.2899 -3.7322 -1.545 -145.5671 88.5044 -146.8021 -28.8372 159.1036 -76.2029 41.7621 -59.0091 65.6844 -176.3506 -144.7049 0.2454 0.0979 145.0481 64.4807 -55.3846 -176.5172 -59.7611 -179.6264 59.241 -178.0689 62.0658 -59.0668 -62.145 177.1157 57.144 63.5352 -57.2042 -177.1758 -179.1812 60.0794 -59.8923 65.4316 -54.5068 -174.5382 -173.642 66.4196 -53.6118 -50.8482 -170.7866 69.182 172.358 -11.0093 51.476 -131.8913 -70.4481 106.1846 177.4309 -1.8423 0.7004 -178.5728 -177.2427 2.3712 -0.5592 179.0548 -0.423 179.9495 178.8646 -0.7629 0.1469 179.9803 -179.4721 0.3614 -179.7858 -0.008 -0.1587 179.6191 179.9215 0.144 0.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1711.2091001693 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 -0.0461156183 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.668250 0.000000 6.387925 2.950609 0.000000 5.749018 4.075826 1.363093 0.000000 6.677549 4.198660 2.195364 2.260895 0.000000 8.329907 3.028837 4.396804 5.440112 6.369218 0.000000 9.114673 4.151724 4.627899 5.562052 6.696845 1.509228 0.000000 9.309871 4.521576 5.689786 6.618610 7.752092 1.509282 1.510583 0.000000 6.840222 2.461984 3.860134 4.701488 5.821271 1.521207 2.640860 2.609274 0.000000 6.084148 1.436066 2.500114 3.405958 4.305010 2.567948 3.479096 3.940509 1.562398 0.000000 6.756022 2.956842 5.048943 5.840094 6.776658 2.506179 3.857488 3.261832 1.534378 2.552676 0.000000 6.703861 2.427454 1.458802 2.468310 3.610373 2.998842 3.238002 4.242620 2.555373 1.552831 3.920421 0.000000 4.557626 2.384862 2.862881 3.215184 4.291501 3.915337 4.796581 5.131647 2.556776 1.527635 3.025492 2.505682 0.000000 4.024344 3.698057 3.559670 3.475835 5.086880 4.468342 5.108386 5.394821 3.041842 2.536325 3.514707 3.144697 1.399648 0.000000 4.027759 2.695207 3.360271 3.611623 4.060606 5.006023 6.012495 6.317441 3.722757 2.550611 3.852552 3.486664 1.396116 2.402413 0.000000 2.733244 4.812064 4.502218 4.081047 5.617594 5.835379 6.480900 6.713873 4.373272 3.825705 4.590715 4.394305 2.432189 1.391262 2.787565 0.000000 2.732268 4.087597 4.344708 4.196596 4.698325 6.263106 7.223567 7.484709 4.878190 3.837148 4.859581 4.648300 2.430709 2.784587 1.395144 2.423069 0.000000 6.886582 3.068961 1.343042 2.207994 1.328595 5.105961 5.471026 6.505545 4.694800 3.233912 5.713616 2.519800 3.606141 4.565381 3.647142 5.387496 4.627847 0.000000 1.769123 4.947593 4.818160 4.393414 5.431017 6.593302 7.404649 7.636777 5.121700 4.315182 5.152311 5.000147 2.788503 2.395250 2.397475 1.391029 1.388005 5.397208 0.000000 5.951365 4.626658 2.097056 1.321362 1.361918 6.462744 6.668116 7.737634 5.748758 4.306353 6.773624 3.499453 4.021591 4.455311 3.980861 4.836683 4.397171 2.099492 4.797398 0.000000 8.800391 2.787656 4.601149 5.799810 6.345322 1.086935 2.211508 2.201251 2.210220 2.873015 2.857709 3.368258 4.307810 5.120787 5.174933 6.465486 6.512019 5.035063 7.046597 6.664300 0.000000 8.688293 4.477037 4.354384 5.067526 6.503796 2.226171 1.084250 2.229600 2.816493 3.508468 4.179653 3.009979 4.618491 4.678302 5.927601 5.998195 7.026434 5.389436 7.038069 6.266511 3.102360 0.000000 9.967351 4.575722 4.919611 5.941300 6.838241 2.236080 1.084032 2.239977 3.538060 4.141599 4.730625 3.679043 5.559869 5.996900 6.686393 7.377896 7.955800 5.594971 8.237241 6.944167 2.496720 1.825072 0.000000 10.267313 5.133024 6.530845 7.547760 8.511104 2.236627 2.239138 1.083801 3.499048 4.787801 3.904873 5.117620 6.043296 6.405777 7.145006 7.721186 8.353218 7.222867 8.587363 8.611953 2.482289 3.117038 2.542557 0.000000 9.022801 5.035209 6.096718 6.860782 8.224219 2.224739 2.230961 1.084882 2.764098 4.240607 3.223216 4.642155 5.180084 5.182880 6.430360 6.407408 7.463927 7.045277 7.436059 8.054544 3.088771 2.514177 3.119953 1.826006 0.000000 6.643215 3.374882 4.074420 4.659390 6.155861 2.119123 2.700098 2.718692 1.094306 2.152599 2.150149 2.763188 2.749693 2.700223 4.087322 4.002577 5.053496 5.132017 5.000496 5.843403 3.068335 2.487936 3.732150 3.755077 2.518817 0.000000 7.204878 2.667096 5.263214 6.200672 6.778903 2.777677 4.271295 3.688077 2.177787 2.830745 1.093043 4.251715 3.434459 4.237050 3.958755 5.272558 5.053150 5.684429 5.604000 6.986340 2.694576 4.787820 4.970755 4.111515 3.895057 3.066232 0.000000 5.806197 3.297594 5.180317 5.768756 6.774942 3.469960 4.727039 4.223409 2.189910 2.795019 1.092340 4.238974 2.668196 2.974341 3.343230 3.814015 4.113371 5.866059 4.296076 6.657453 3.871465 4.868169 5.650995 4.935090 4.020874 2.509904 1.769222 0.000000 7.492047 3.964680 5.956691 6.727384 7.787445 2.721462 3.915573 2.937891 2.164085 3.500657 1.092531 4.713079 4.004105 4.256810 4.896754 5.284072 5.819572 6.692596 5.969372 7.737051 3.169294 4.281280 4.820343 3.458644 2.675943 2.478060 1.768606 1.768372 0.000000 7.767888 2.631019 2.072378 3.251821 3.997761 2.693479 2.722800 3.904732 2.835303 2.174752 4.238234 1.088793 3.447425 4.166991 4.354879 5.456885 5.604451 2.767619 6.049689 4.134947 2.869309 2.727330 2.881562 4.635995 4.523628 3.200580 4.426711 4.786530 4.930954 0.000000 6.668415 3.372467 2.065266 2.546796 4.237221 3.237801 3.138333 4.184833 2.746763 2.187050 4.189090 1.087590 2.825317 2.953832 4.004843 4.178491 4.984287 3.341556 5.037255 3.795269 3.886001 2.558867 3.708152 5.162576 4.391946 2.510018 4.753872 4.442639 4.830624 1.770404 0.000000 7.614213 0.965388 3.236995 4.512717 4.522964 2.670116 3.715058 4.152229 2.634521 1.968128 3.265279 2.572362 3.231430 4.455919 3.652251 5.657705 5.046130 3.269834 5.881370 5.070555 2.165526 4.216254 3.953764 4.629402 4.845340 3.612535 2.876039 3.859965 4.128475 2.357165 3.545492 0.000000 4.863651 4.104672 3.802713 3.749095 5.614168 4.107495 4.507506 4.801755 2.817703 2.739878 3.516054 3.095819 2.159841 1.082860 3.390972 2.130488 3.867165 4.984368 3.369363 4.914732 4.936492 3.937452 5.451774 5.859716 4.476564 2.119874 4.408937 3.171641 4.051431 4.024135 2.582882 4.696869 0.000000 4.869117 2.315088 3.465822 3.976104 3.844098 5.092295 6.185133 6.504982 4.016477 2.759525 4.092700 3.692765 2.152006 3.387837 1.080772 3.868218 2.136890 3.374242 3.371629 4.128649 5.031378 6.258268 6.732250 7.223001 6.773069 4.613881 3.910753 3.763843 5.177893 4.364805 4.443835 3.222075 4.294747 0.000000 2.873294 5.789960 5.284496 4.713627 6.446953 6.461633 6.962564 7.162413 5.037673 4.689135 5.264538 5.125367 3.412958 2.153619 3.870155 1.082599 3.403360 6.268662 2.154424 5.520514 7.200477 6.364099 7.899948 8.195591 6.720286 4.467674 6.060709 4.480480 5.803604 6.177291 4.710863 6.592212 2.455604 4.950785 0.000000 2.872732 4.699260 5.045361 4.890714 4.974999 7.135737 8.155773 8.408099 5.801179 4.705154 5.675418 5.508172 3.410749 3.867242 2.156028 3.403822 1.082663 5.079856 2.151640 4.825525 7.273607 8.015264 8.838174 9.228661 8.434385 6.068843 5.718572 4.926865 6.649304 6.406974 5.940059 5.642699 4.949772 2.463778 4.297171 0.000000 7.607012 2.769480 2.128927 3.234231 2.153014 4.884318 5.347411 6.318204 4.696714 3.346827 5.627620 2.841260 4.015463 5.152717 4.017546 6.080889 5.146288 1.077338 6.060419 3.155461 4.591256 5.476404 5.345773 6.903006 6.986374 5.323903 5.416006 5.920045 6.589721 2.754014 3.827189 2.729708 5.555164 3.501883 7.017034 5.534365 0.000000 5.858620 5.629253 3.137135 2.099885 2.153627 7.460358 7.627160 8.696022 6.672242 5.257542 7.654483 4.486987 4.772799 5.009994 4.623798 5.128112 4.744791 3.141613 4.990938 1.078827 7.710005 7.145469 7.926692 9.602666 8.947365 6.676226 7.912637 7.439904 8.610798 5.163806 4.643387 6.123164 5.491035 4.853967 5.687818 5.064556 4.168940 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4293895 0.2245406 0.1695037 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= 1.19D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 5.59D-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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.37812878669 -1282.37812879 1 1.277682968446e+03 -6.427935904948e+03 2.156705417117e+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 5.90D+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= 3.49D+01 8.83D-01. 114 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 2.36D-01 3.76D-02. 114 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 1.24D-03 3.13D-03. 114 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 3.87D-06 2.29D-04. 105 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 7.17D-09 1.04D-05. 36 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 9.70D-12 3.03D-07. 3 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 1.09D-14 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 714 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.049 1.722 259.272 -3.374 28.714 281.338 352.110 1.028 264.234 -3.944 38.072 305.667 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT137814.900S Sat Jul 10 08:24:56 2021 -3.28162957e+00 -8.83328246e-01 -2.82458263e-01 3.44048635e+02 1.72237302e+00 2.59272208e+02 -3.37374459e+00 2.87140724e+01 2.81337721e+02 -14.0923 -7.3779 0.0016 0.0017 0.0025 4.1544 24.1330 37.3722 45.2320 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 23.9068 37.1383 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0.000001635 0.000003255 -0.000006579 -0.000003323 0.000004510 0.000002702 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/CONF11 #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 CONF11 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 1711.2091001693 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 -0.0461156183 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.668250 0.000000 6.387925 2.950609 0.000000 5.749018 4.075826 1.363093 0.000000 6.677549 4.198660 2.195364 2.260895 0.000000 8.329907 3.028837 4.396804 5.440112 6.369218 0.000000 9.114673 4.151724 4.627899 5.562052 6.696845 1.509228 0.000000 9.309871 4.521576 5.689786 6.618610 7.752092 1.509282 1.510583 0.000000 6.840222 2.461984 3.860134 4.701488 5.821271 1.521207 2.640860 2.609274 0.000000 6.084148 1.436066 2.500114 3.405958 4.305010 2.567948 3.479096 3.940509 1.562398 0.000000 6.756022 2.956842 5.048943 5.840094 6.776658 2.506179 3.857488 3.261832 1.534378 2.552676 0.000000 6.703861 2.427454 1.458802 2.468310 3.610373 2.998842 3.238002 4.242620 2.555373 1.552831 3.920421 0.000000 4.557626 2.384862 2.862881 3.215184 4.291501 3.915337 4.796581 5.131647 2.556776 1.527635 3.025492 2.505682 0.000000 4.024344 3.698057 3.559670 3.475835 5.086880 4.468342 5.108386 5.394821 3.041842 2.536325 3.514707 3.144697 1.399648 0.000000 4.027759 2.695207 3.360271 3.611623 4.060606 5.006023 6.012495 6.317441 3.722757 2.550611 3.852552 3.486664 1.396116 2.402413 0.000000 2.733244 4.812064 4.502218 4.081047 5.617594 5.835379 6.480900 6.713873 4.373272 3.825705 4.590715 4.394305 2.432189 1.391262 2.787565 0.000000 2.732268 4.087597 4.344708 4.196596 4.698325 6.263106 7.223567 7.484709 4.878190 3.837148 4.859581 4.648300 2.430709 2.784587 1.395144 2.423069 0.000000 6.886582 3.068961 1.343042 2.207994 1.328595 5.105961 5.471026 6.505545 4.694800 3.233912 5.713616 2.519800 3.606141 4.565381 3.647142 5.387496 4.627847 0.000000 1.769123 4.947593 4.818160 4.393414 5.431017 6.593302 7.404649 7.636777 5.121700 4.315182 5.152311 5.000147 2.788503 2.395250 2.397475 1.391029 1.388005 5.397208 0.000000 5.951365 4.626658 2.097056 1.321362 1.361918 6.462744 6.668116 7.737634 5.748758 4.306353 6.773624 3.499453 4.021591 4.455311 3.980861 4.836683 4.397171 2.099492 4.797398 0.000000 8.800391 2.787656 4.601149 5.799810 6.345322 1.086935 2.211508 2.201251 2.210220 2.873015 2.857709 3.368258 4.307810 5.120787 5.174933 6.465486 6.512019 5.035063 7.046597 6.664300 0.000000 8.688293 4.477037 4.354384 5.067526 6.503796 2.226171 1.084250 2.229600 2.816493 3.508468 4.179653 3.009979 4.618491 4.678302 5.927601 5.998195 7.026434 5.389436 7.038069 6.266511 3.102360 0.000000 9.967351 4.575722 4.919611 5.941300 6.838241 2.236080 1.084032 2.239977 3.538060 4.141599 4.730625 3.679043 5.559869 5.996900 6.686393 7.377896 7.955800 5.594971 8.237241 6.944167 2.496720 1.825072 0.000000 10.267313 5.133024 6.530845 7.547760 8.511104 2.236627 2.239138 1.083801 3.499048 4.787801 3.904873 5.117620 6.043296 6.405777 7.145006 7.721186 8.353218 7.222867 8.587363 8.611953 2.482289 3.117038 2.542557 0.000000 9.022801 5.035209 6.096718 6.860782 8.224219 2.224739 2.230961 1.084882 2.764098 4.240607 3.223216 4.642155 5.180084 5.182880 6.430360 6.407408 7.463927 7.045277 7.436059 8.054544 3.088771 2.514177 3.119953 1.826006 0.000000 6.643215 3.374882 4.074420 4.659390 6.155861 2.119123 2.700098 2.718692 1.094306 2.152599 2.150149 2.763188 2.749693 2.700223 4.087322 4.002577 5.053496 5.132017 5.000496 5.843403 3.068335 2.487936 3.732150 3.755077 2.518817 0.000000 7.204878 2.667096 5.263214 6.200672 6.778903 2.777677 4.271295 3.688077 2.177787 2.830745 1.093043 4.251715 3.434459 4.237050 3.958755 5.272558 5.053150 5.684429 5.604000 6.986340 2.694576 4.787820 4.970755 4.111515 3.895057 3.066232 0.000000 5.806197 3.297594 5.180317 5.768756 6.774942 3.469960 4.727039 4.223409 2.189910 2.795019 1.092340 4.238974 2.668196 2.974341 3.343230 3.814015 4.113371 5.866059 4.296076 6.657453 3.871465 4.868169 5.650995 4.935090 4.020874 2.509904 1.769222 0.000000 7.492047 3.964680 5.956691 6.727384 7.787445 2.721462 3.915573 2.937891 2.164085 3.500657 1.092531 4.713079 4.004105 4.256810 4.896754 5.284072 5.819572 6.692596 5.969372 7.737051 3.169294 4.281280 4.820343 3.458644 2.675943 2.478060 1.768606 1.768372 0.000000 7.767888 2.631019 2.072378 3.251821 3.997761 2.693479 2.722800 3.904732 2.835303 2.174752 4.238234 1.088793 3.447425 4.166991 4.354879 5.456885 5.604451 2.767619 6.049689 4.134947 2.869309 2.727330 2.881562 4.635995 4.523628 3.200580 4.426711 4.786530 4.930954 0.000000 6.668415 3.372467 2.065266 2.546796 4.237221 3.237801 3.138333 4.184833 2.746763 2.187050 4.189090 1.087590 2.825317 2.953832 4.004843 4.178491 4.984287 3.341556 5.037255 3.795269 3.886001 2.558867 3.708152 5.162576 4.391946 2.510018 4.753872 4.442639 4.830624 1.770404 0.000000 7.614213 0.965388 3.236995 4.512717 4.522964 2.670116 3.715058 4.152229 2.634521 1.968128 3.265279 2.572362 3.231430 4.455919 3.652251 5.657705 5.046130 3.269834 5.881370 5.070555 2.165526 4.216254 3.953764 4.629402 4.845340 3.612535 2.876039 3.859965 4.128475 2.357165 3.545492 0.000000 4.863651 4.104672 3.802713 3.749095 5.614168 4.107495 4.507506 4.801755 2.817703 2.739878 3.516054 3.095819 2.159841 1.082860 3.390972 2.130488 3.867165 4.984368 3.369363 4.914732 4.936492 3.937452 5.451774 5.859716 4.476564 2.119874 4.408937 3.171641 4.051431 4.024135 2.582882 4.696869 0.000000 4.869117 2.315088 3.465822 3.976104 3.844098 5.092295 6.185133 6.504982 4.016477 2.759525 4.092700 3.692765 2.152006 3.387837 1.080772 3.868218 2.136890 3.374242 3.371629 4.128649 5.031378 6.258268 6.732250 7.223001 6.773069 4.613881 3.910753 3.763843 5.177893 4.364805 4.443835 3.222075 4.294747 0.000000 2.873294 5.789960 5.284496 4.713627 6.446953 6.461633 6.962564 7.162413 5.037673 4.689135 5.264538 5.125367 3.412958 2.153619 3.870155 1.082599 3.403360 6.268662 2.154424 5.520514 7.200477 6.364099 7.899948 8.195591 6.720286 4.467674 6.060709 4.480480 5.803604 6.177291 4.710863 6.592212 2.455604 4.950785 0.000000 2.872732 4.699260 5.045361 4.890714 4.974999 7.135737 8.155773 8.408099 5.801179 4.705154 5.675418 5.508172 3.410749 3.867242 2.156028 3.403822 1.082663 5.079856 2.151640 4.825525 7.273607 8.015264 8.838174 9.228661 8.434385 6.068843 5.718572 4.926865 6.649304 6.406974 5.940059 5.642699 4.949772 2.463778 4.297171 0.000000 7.607012 2.769480 2.128927 3.234231 2.153014 4.884318 5.347411 6.318204 4.696714 3.346827 5.627620 2.841260 4.015463 5.152717 4.017546 6.080889 5.146288 1.077338 6.060419 3.155461 4.591256 5.476404 5.345773 6.903006 6.986374 5.323903 5.416006 5.920045 6.589721 2.754014 3.827189 2.729708 5.555164 3.501883 7.017034 5.534365 0.000000 5.858620 5.629253 3.137135 2.099885 2.153627 7.460358 7.627160 8.696022 6.672242 5.257542 7.654483 4.486987 4.772799 5.009994 4.623798 5.128112 4.744791 3.141613 4.990938 1.078827 7.710005 7.145469 7.926692 9.602666 8.947365 6.676226 7.912637 7.439904 8.610798 5.163806 4.643387 6.123164 5.491035 4.853967 5.687818 5.064556 4.168940 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4293895 0.2245406 0.1695037 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= 1.19D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 5.59D-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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.37812878667 -1282.37812879 1 1.277682968449e+03 -6.427935905137e+03 2.156705417303e+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. PT1056.800S Sat Jul 10 08:26:36 2021 GINC-PALADIO PAULAPLA 10-Jul-2021 0 Wavefunction cyproconazole_RS CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3781288 RMSD=2.052e-09 Dipole=3.266101,-0.9273302,0.3190413 Quadrupole=5.8409063,-9.6282316,3.7873253,2.8651877,-2.1752719,-1.6157423 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6301602735 -1.4801624006 0.4750967571 0 1.4348771598 0.1343418347 -1.7775137242 0 0.6106324966 2.1619123519 0.2012918233 0 -0.4352076782 2.4102139007 1.0394969833 0 -0.597947602 3.6818560805 -0.8227831909 0 3.6675564719 -0.987055094 -0.065361706 0 4.392978426 -0.3505768914 1.094995046 0 4.6711810084 -1.7889588023 0.726862731 0 2.1944311449 -1.3541969591 0.0304400861 0 1.2507041931 -0.1817266056 -0.3888212234 0 1.9074724544 -2.6145922852 -0.7962241411 0 1.5631392425 1.0858200545 0.452008743 0 -0.2206486254 -0.5477445657 -0.2022176233 0 -0.6656823128 -1.0579316254 1.0227998192 0 -1.1601922442 -0.3209820872 -1.2096776158 0 -2.0087954881 -1.3500171471 1.2380714458 0 -2.5117815216 -0.6048301279 -1.0120321926 0 0.4866449238 2.9185437061 -0.9013863187 0 -2.9186160804 -1.1181736799 0.2117010889 0 -1.1232965931 3.327343579 0.3826839725 0 3.9995969258 -0.6852484644 -1.0553567555 0 3.8220497124 -0.1659661656 1.998077232 0 5.1511139859 0.39367093 0.8794699773 0 5.6203207815 -2.0275230614 0.2611965371 0 4.2816464222 -2.5600538132 1.3830972914 0 1.9846216032 -1.5713075464 1.08227125 0 2.1194537186 -2.4422490115 -1.8545737718 0 0.8661681659 -2.9319574993 -0.7058319393 0 2.5426537927 -3.4346228555 -0.4531236154 0 2.5577695505 1.4524037905 0.203417134 0 1.527519118 0.8585094132 1.514982651 0 2.3465045592 0.4243311129 -1.9071900795 0 0.0329478705 -1.2238414128 1.8333396977 0 -0.8477993354 0.0867319241 -2.1605975786 0 -2.3400476694 -1.7450366348 2.1900447323 0 -3.2309939729 -0.4243540315 -1.8009060208 0 1.1981184379 2.8928565615 -1.7099671519 0 -2.0254818192 3.7582729956 0.78793538 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/CONF11 #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 CONF11 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 1711.2091001693 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 -0.0461156183 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.668250 0.000000 6.387925 2.950609 0.000000 5.749018 4.075826 1.363093 0.000000 6.677549 4.198660 2.195364 2.260895 0.000000 8.329907 3.028837 4.396804 5.440112 6.369218 0.000000 9.114673 4.151724 4.627899 5.562052 6.696845 1.509228 0.000000 9.309871 4.521576 5.689786 6.618610 7.752092 1.509282 1.510583 0.000000 6.840222 2.461984 3.860134 4.701488 5.821271 1.521207 2.640860 2.609274 0.000000 6.084148 1.436066 2.500114 3.405958 4.305010 2.567948 3.479096 3.940509 1.562398 0.000000 6.756022 2.956842 5.048943 5.840094 6.776658 2.506179 3.857488 3.261832 1.534378 2.552676 0.000000 6.703861 2.427454 1.458802 2.468310 3.610373 2.998842 3.238002 4.242620 2.555373 1.552831 3.920421 0.000000 4.557626 2.384862 2.862881 3.215184 4.291501 3.915337 4.796581 5.131647 2.556776 1.527635 3.025492 2.505682 0.000000 4.024344 3.698057 3.559670 3.475835 5.086880 4.468342 5.108386 5.394821 3.041842 2.536325 3.514707 3.144697 1.399648 0.000000 4.027759 2.695207 3.360271 3.611623 4.060606 5.006023 6.012495 6.317441 3.722757 2.550611 3.852552 3.486664 1.396116 2.402413 0.000000 2.733244 4.812064 4.502218 4.081047 5.617594 5.835379 6.480900 6.713873 4.373272 3.825705 4.590715 4.394305 2.432189 1.391262 2.787565 0.000000 2.732268 4.087597 4.344708 4.196596 4.698325 6.263106 7.223567 7.484709 4.878190 3.837148 4.859581 4.648300 2.430709 2.784587 1.395144 2.423069 0.000000 6.886582 3.068961 1.343042 2.207994 1.328595 5.105961 5.471026 6.505545 4.694800 3.233912 5.713616 2.519800 3.606141 4.565381 3.647142 5.387496 4.627847 0.000000 1.769123 4.947593 4.818160 4.393414 5.431017 6.593302 7.404649 7.636777 5.121700 4.315182 5.152311 5.000147 2.788503 2.395250 2.397475 1.391029 1.388005 5.397208 0.000000 5.951365 4.626658 2.097056 1.321362 1.361918 6.462744 6.668116 7.737634 5.748758 4.306353 6.773624 3.499453 4.021591 4.455311 3.980861 4.836683 4.397171 2.099492 4.797398 0.000000 8.800391 2.787656 4.601149 5.799810 6.345322 1.086935 2.211508 2.201251 2.210220 2.873015 2.857709 3.368258 4.307810 5.120787 5.174933 6.465486 6.512019 5.035063 7.046597 6.664300 0.000000 8.688293 4.477037 4.354384 5.067526 6.503796 2.226171 1.084250 2.229600 2.816493 3.508468 4.179653 3.009979 4.618491 4.678302 5.927601 5.998195 7.026434 5.389436 7.038069 6.266511 3.102360 0.000000 9.967351 4.575722 4.919611 5.941300 6.838241 2.236080 1.084032 2.239977 3.538060 4.141599 4.730625 3.679043 5.559869 5.996900 6.686393 7.377896 7.955800 5.594971 8.237241 6.944167 2.496720 1.825072 0.000000 10.267313 5.133024 6.530845 7.547760 8.511104 2.236627 2.239138 1.083801 3.499048 4.787801 3.904873 5.117620 6.043296 6.405777 7.145006 7.721186 8.353218 7.222867 8.587363 8.611953 2.482289 3.117038 2.542557 0.000000 9.022801 5.035209 6.096718 6.860782 8.224219 2.224739 2.230961 1.084882 2.764098 4.240607 3.223216 4.642155 5.180084 5.182880 6.430360 6.407408 7.463927 7.045277 7.436059 8.054544 3.088771 2.514177 3.119953 1.826006 0.000000 6.643215 3.374882 4.074420 4.659390 6.155861 2.119123 2.700098 2.718692 1.094306 2.152599 2.150149 2.763188 2.749693 2.700223 4.087322 4.002577 5.053496 5.132017 5.000496 5.843403 3.068335 2.487936 3.732150 3.755077 2.518817 0.000000 7.204878 2.667096 5.263214 6.200672 6.778903 2.777677 4.271295 3.688077 2.177787 2.830745 1.093043 4.251715 3.434459 4.237050 3.958755 5.272558 5.053150 5.684429 5.604000 6.986340 2.694576 4.787820 4.970755 4.111515 3.895057 3.066232 0.000000 5.806197 3.297594 5.180317 5.768756 6.774942 3.469960 4.727039 4.223409 2.189910 2.795019 1.092340 4.238974 2.668196 2.974341 3.343230 3.814015 4.113371 5.866059 4.296076 6.657453 3.871465 4.868169 5.650995 4.935090 4.020874 2.509904 1.769222 0.000000 7.492047 3.964680 5.956691 6.727384 7.787445 2.721462 3.915573 2.937891 2.164085 3.500657 1.092531 4.713079 4.004105 4.256810 4.896754 5.284072 5.819572 6.692596 5.969372 7.737051 3.169294 4.281280 4.820343 3.458644 2.675943 2.478060 1.768606 1.768372 0.000000 7.767888 2.631019 2.072378 3.251821 3.997761 2.693479 2.722800 3.904732 2.835303 2.174752 4.238234 1.088793 3.447425 4.166991 4.354879 5.456885 5.604451 2.767619 6.049689 4.134947 2.869309 2.727330 2.881562 4.635995 4.523628 3.200580 4.426711 4.786530 4.930954 0.000000 6.668415 3.372467 2.065266 2.546796 4.237221 3.237801 3.138333 4.184833 2.746763 2.187050 4.189090 1.087590 2.825317 2.953832 4.004843 4.178491 4.984287 3.341556 5.037255 3.795269 3.886001 2.558867 3.708152 5.162576 4.391946 2.510018 4.753872 4.442639 4.830624 1.770404 0.000000 7.614213 0.965388 3.236995 4.512717 4.522964 2.670116 3.715058 4.152229 2.634521 1.968128 3.265279 2.572362 3.231430 4.455919 3.652251 5.657705 5.046130 3.269834 5.881370 5.070555 2.165526 4.216254 3.953764 4.629402 4.845340 3.612535 2.876039 3.859965 4.128475 2.357165 3.545492 0.000000 4.863651 4.104672 3.802713 3.749095 5.614168 4.107495 4.507506 4.801755 2.817703 2.739878 3.516054 3.095819 2.159841 1.082860 3.390972 2.130488 3.867165 4.984368 3.369363 4.914732 4.936492 3.937452 5.451774 5.859716 4.476564 2.119874 4.408937 3.171641 4.051431 4.024135 2.582882 4.696869 0.000000 4.869117 2.315088 3.465822 3.976104 3.844098 5.092295 6.185133 6.504982 4.016477 2.759525 4.092700 3.692765 2.152006 3.387837 1.080772 3.868218 2.136890 3.374242 3.371629 4.128649 5.031378 6.258268 6.732250 7.223001 6.773069 4.613881 3.910753 3.763843 5.177893 4.364805 4.443835 3.222075 4.294747 0.000000 2.873294 5.789960 5.284496 4.713627 6.446953 6.461633 6.962564 7.162413 5.037673 4.689135 5.264538 5.125367 3.412958 2.153619 3.870155 1.082599 3.403360 6.268662 2.154424 5.520514 7.200477 6.364099 7.899948 8.195591 6.720286 4.467674 6.060709 4.480480 5.803604 6.177291 4.710863 6.592212 2.455604 4.950785 0.000000 2.872732 4.699260 5.045361 4.890714 4.974999 7.135737 8.155773 8.408099 5.801179 4.705154 5.675418 5.508172 3.410749 3.867242 2.156028 3.403822 1.082663 5.079856 2.151640 4.825525 7.273607 8.015264 8.838174 9.228661 8.434385 6.068843 5.718572 4.926865 6.649304 6.406974 5.940059 5.642699 4.949772 2.463778 4.297171 0.000000 7.607012 2.769480 2.128927 3.234231 2.153014 4.884318 5.347411 6.318204 4.696714 3.346827 5.627620 2.841260 4.015463 5.152717 4.017546 6.080889 5.146288 1.077338 6.060419 3.155461 4.591256 5.476404 5.345773 6.903006 6.986374 5.323903 5.416006 5.920045 6.589721 2.754014 3.827189 2.729708 5.555164 3.501883 7.017034 5.534365 0.000000 5.858620 5.629253 3.137135 2.099885 2.153627 7.460358 7.627160 8.696022 6.672242 5.257542 7.654483 4.486987 4.772799 5.009994 4.623798 5.128112 4.744791 3.141613 4.990938 1.078827 7.710005 7.145469 7.926692 9.602666 8.947365 6.676226 7.912637 7.439904 8.610798 5.163806 4.643387 6.123164 5.491035 4.853967 5.687818 5.064556 4.168940 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4293895 0.2245406 0.1695037 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= 1.19D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 5.59D-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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.37812878667 -1282.37812879 1 1.277682968449e+03 -6.427935905137e+03 2.156705417303e+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 5.1173 242.28 0.0030 0.000 75 79 -0.12056 76 78 -0.30851 76 79 0.19240 77 78 0.37815 77 79 0.44855 -1282.19007114 2 Singlet-A 5.5282 224.27 0.1849 0.000 76 78 0.20416 76 79 0.11571 77 78 0.52611 77 79 -0.38315 3 Singlet-A 5.8244 212.87 0.0304 0.000 77 80 0.69503 4 Singlet-A 5.9049 209.97 0.0005 0.000 77 81 0.51045 77 82 0.41452 77 83 0.16815 5 Singlet-A 5.9396 208.74 0.0429 0.000 75 78 0.53173 75 79 0.26243 76 78 0.30788 77 79 0.19767 6 Singlet-A 6.0065 206.42 0.0123 0.000 75 78 -0.29318 75 79 0.51239 76 79 0.35514 7 Singlet-A 6.1522 201.53 0.0033 0.000 77 81 -0.42611 77 82 0.54294 8 Singlet-A 6.1734 200.84 0.0098 0.000 74 78 0.67357 76 79 -0.15205 9 Singlet-A 6.2434 198.58 0.0554 0.000 74 79 0.62064 75 78 -0.16278 76 78 0.17260 77 79 0.12593 10 Singlet-A 6.3261 195.99 0.0121 0.000 71 80 0.27417 72 80 -0.21547 75 80 -0.11928 76 80 0.57856 PT50503.200S Sat Jul 10 09:36:54 2021 GINC-PALADIO PAULAPLA 10-Jul-2021 0 Electronic spectrum cyproconazole_RS CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3781288 RMSD=2.386e-09 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6301602735 -1.4801624006 0.4750967571 0 1.4348771598 0.1343418347 -1.7775137242 0 0.6106324966 2.1619123519 0.2012918233 0 -0.4352076782 2.4102139007 1.0394969833 0 -0.597947602 3.6818560805 -0.8227831909 0 3.6675564719 -0.987055094 -0.065361706 0 4.392978426 -0.3505768914 1.094995046 0 4.6711810084 -1.7889588023 0.726862731 0 2.1944311449 -1.3541969591 0.0304400861 0 1.2507041931 -0.1817266056 -0.3888212234 0 1.9074724544 -2.6145922852 -0.7962241411 0 1.5631392425 1.0858200545 0.452008743 0 -0.2206486254 -0.5477445657 -0.2022176233 0 -0.6656823128 -1.0579316254 1.0227998192 0 -1.1601922442 -0.3209820872 -1.2096776158 0 -2.0087954881 -1.3500171471 1.2380714458 0 -2.5117815216 -0.6048301279 -1.0120321926 0 0.4866449238 2.9185437061 -0.9013863187 0 -2.9186160804 -1.1181736799 0.2117010889 0 -1.1232965931 3.327343579 0.3826839725 0 3.9995969258 -0.6852484644 -1.0553567555 0 3.8220497124 -0.1659661656 1.998077232 0 5.1511139859 0.39367093 0.8794699773 0 5.6203207815 -2.0275230614 0.2611965371 0 4.2816464222 -2.5600538132 1.3830972914 0 1.9846216032 -1.5713075464 1.08227125 0 2.1194537186 -2.4422490115 -1.8545737718 0 0.8661681659 -2.9319574993 -0.7058319393 0 2.5426537927 -3.4346228555 -0.4531236154 0 2.5577695505 1.4524037905 0.203417134 0 1.527519118 0.8585094132 1.514982651 0 2.3465045592 0.4243311129 -1.9071900795 0 0.0329478705 -1.2238414128 1.8333396977 0 -0.8477993354 0.0867319241 -2.1605975786 0 -2.3400476694 -1.7450366348 2.1900447323 0 -3.2309939729 -0.4243540315 -1.8009060208 0 1.1981184379 2.8928565615 -1.7099671519 0 -2.0254818192 3.7582729956 0.78793538 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/CONF11 #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 CONF11 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 1711.2091001693 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 -0.0461156183 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.668250 0.000000 6.387925 2.950609 0.000000 5.749018 4.075826 1.363093 0.000000 6.677549 4.198660 2.195364 2.260895 0.000000 8.329907 3.028837 4.396804 5.440112 6.369218 0.000000 9.114673 4.151724 4.627899 5.562052 6.696845 1.509228 0.000000 9.309871 4.521576 5.689786 6.618610 7.752092 1.509282 1.510583 0.000000 6.840222 2.461984 3.860134 4.701488 5.821271 1.521207 2.640860 2.609274 0.000000 6.084148 1.436066 2.500114 3.405958 4.305010 2.567948 3.479096 3.940509 1.562398 0.000000 6.756022 2.956842 5.048943 5.840094 6.776658 2.506179 3.857488 3.261832 1.534378 2.552676 0.000000 6.703861 2.427454 1.458802 2.468310 3.610373 2.998842 3.238002 4.242620 2.555373 1.552831 3.920421 0.000000 4.557626 2.384862 2.862881 3.215184 4.291501 3.915337 4.796581 5.131647 2.556776 1.527635 3.025492 2.505682 0.000000 4.024344 3.698057 3.559670 3.475835 5.086880 4.468342 5.108386 5.394821 3.041842 2.536325 3.514707 3.144697 1.399648 0.000000 4.027759 2.695207 3.360271 3.611623 4.060606 5.006023 6.012495 6.317441 3.722757 2.550611 3.852552 3.486664 1.396116 2.402413 0.000000 2.733244 4.812064 4.502218 4.081047 5.617594 5.835379 6.480900 6.713873 4.373272 3.825705 4.590715 4.394305 2.432189 1.391262 2.787565 0.000000 2.732268 4.087597 4.344708 4.196596 4.698325 6.263106 7.223567 7.484709 4.878190 3.837148 4.859581 4.648300 2.430709 2.784587 1.395144 2.423069 0.000000 6.886582 3.068961 1.343042 2.207994 1.328595 5.105961 5.471026 6.505545 4.694800 3.233912 5.713616 2.519800 3.606141 4.565381 3.647142 5.387496 4.627847 0.000000 1.769123 4.947593 4.818160 4.393414 5.431017 6.593302 7.404649 7.636777 5.121700 4.315182 5.152311 5.000147 2.788503 2.395250 2.397475 1.391029 1.388005 5.397208 0.000000 5.951365 4.626658 2.097056 1.321362 1.361918 6.462744 6.668116 7.737634 5.748758 4.306353 6.773624 3.499453 4.021591 4.455311 3.980861 4.836683 4.397171 2.099492 4.797398 0.000000 8.800391 2.787656 4.601149 5.799810 6.345322 1.086935 2.211508 2.201251 2.210220 2.873015 2.857709 3.368258 4.307810 5.120787 5.174933 6.465486 6.512019 5.035063 7.046597 6.664300 0.000000 8.688293 4.477037 4.354384 5.067526 6.503796 2.226171 1.084250 2.229600 2.816493 3.508468 4.179653 3.009979 4.618491 4.678302 5.927601 5.998195 7.026434 5.389436 7.038069 6.266511 3.102360 0.000000 9.967351 4.575722 4.919611 5.941300 6.838241 2.236080 1.084032 2.239977 3.538060 4.141599 4.730625 3.679043 5.559869 5.996900 6.686393 7.377896 7.955800 5.594971 8.237241 6.944167 2.496720 1.825072 0.000000 10.267313 5.133024 6.530845 7.547760 8.511104 2.236627 2.239138 1.083801 3.499048 4.787801 3.904873 5.117620 6.043296 6.405777 7.145006 7.721186 8.353218 7.222867 8.587363 8.611953 2.482289 3.117038 2.542557 0.000000 9.022801 5.035209 6.096718 6.860782 8.224219 2.224739 2.230961 1.084882 2.764098 4.240607 3.223216 4.642155 5.180084 5.182880 6.430360 6.407408 7.463927 7.045277 7.436059 8.054544 3.088771 2.514177 3.119953 1.826006 0.000000 6.643215 3.374882 4.074420 4.659390 6.155861 2.119123 2.700098 2.718692 1.094306 2.152599 2.150149 2.763188 2.749693 2.700223 4.087322 4.002577 5.053496 5.132017 5.000496 5.843403 3.068335 2.487936 3.732150 3.755077 2.518817 0.000000 7.204878 2.667096 5.263214 6.200672 6.778903 2.777677 4.271295 3.688077 2.177787 2.830745 1.093043 4.251715 3.434459 4.237050 3.958755 5.272558 5.053150 5.684429 5.604000 6.986340 2.694576 4.787820 4.970755 4.111515 3.895057 3.066232 0.000000 5.806197 3.297594 5.180317 5.768756 6.774942 3.469960 4.727039 4.223409 2.189910 2.795019 1.092340 4.238974 2.668196 2.974341 3.343230 3.814015 4.113371 5.866059 4.296076 6.657453 3.871465 4.868169 5.650995 4.935090 4.020874 2.509904 1.769222 0.000000 7.492047 3.964680 5.956691 6.727384 7.787445 2.721462 3.915573 2.937891 2.164085 3.500657 1.092531 4.713079 4.004105 4.256810 4.896754 5.284072 5.819572 6.692596 5.969372 7.737051 3.169294 4.281280 4.820343 3.458644 2.675943 2.478060 1.768606 1.768372 0.000000 7.767888 2.631019 2.072378 3.251821 3.997761 2.693479 2.722800 3.904732 2.835303 2.174752 4.238234 1.088793 3.447425 4.166991 4.354879 5.456885 5.604451 2.767619 6.049689 4.134947 2.869309 2.727330 2.881562 4.635995 4.523628 3.200580 4.426711 4.786530 4.930954 0.000000 6.668415 3.372467 2.065266 2.546796 4.237221 3.237801 3.138333 4.184833 2.746763 2.187050 4.189090 1.087590 2.825317 2.953832 4.004843 4.178491 4.984287 3.341556 5.037255 3.795269 3.886001 2.558867 3.708152 5.162576 4.391946 2.510018 4.753872 4.442639 4.830624 1.770404 0.000000 7.614213 0.965388 3.236995 4.512717 4.522964 2.670116 3.715058 4.152229 2.634521 1.968128 3.265279 2.572362 3.231430 4.455919 3.652251 5.657705 5.046130 3.269834 5.881370 5.070555 2.165526 4.216254 3.953764 4.629402 4.845340 3.612535 2.876039 3.859965 4.128475 2.357165 3.545492 0.000000 4.863651 4.104672 3.802713 3.749095 5.614168 4.107495 4.507506 4.801755 2.817703 2.739878 3.516054 3.095819 2.159841 1.082860 3.390972 2.130488 3.867165 4.984368 3.369363 4.914732 4.936492 3.937452 5.451774 5.859716 4.476564 2.119874 4.408937 3.171641 4.051431 4.024135 2.582882 4.696869 0.000000 4.869117 2.315088 3.465822 3.976104 3.844098 5.092295 6.185133 6.504982 4.016477 2.759525 4.092700 3.692765 2.152006 3.387837 1.080772 3.868218 2.136890 3.374242 3.371629 4.128649 5.031378 6.258268 6.732250 7.223001 6.773069 4.613881 3.910753 3.763843 5.177893 4.364805 4.443835 3.222075 4.294747 0.000000 2.873294 5.789960 5.284496 4.713627 6.446953 6.461633 6.962564 7.162413 5.037673 4.689135 5.264538 5.125367 3.412958 2.153619 3.870155 1.082599 3.403360 6.268662 2.154424 5.520514 7.200477 6.364099 7.899948 8.195591 6.720286 4.467674 6.060709 4.480480 5.803604 6.177291 4.710863 6.592212 2.455604 4.950785 0.000000 2.872732 4.699260 5.045361 4.890714 4.974999 7.135737 8.155773 8.408099 5.801179 4.705154 5.675418 5.508172 3.410749 3.867242 2.156028 3.403822 1.082663 5.079856 2.151640 4.825525 7.273607 8.015264 8.838174 9.228661 8.434385 6.068843 5.718572 4.926865 6.649304 6.406974 5.940059 5.642699 4.949772 2.463778 4.297171 0.000000 7.607012 2.769480 2.128927 3.234231 2.153014 4.884318 5.347411 6.318204 4.696714 3.346827 5.627620 2.841260 4.015463 5.152717 4.017546 6.080889 5.146288 1.077338 6.060419 3.155461 4.591256 5.476404 5.345773 6.903006 6.986374 5.323903 5.416006 5.920045 6.589721 2.754014 3.827189 2.729708 5.555164 3.501883 7.017034 5.534365 0.000000 5.858620 5.629253 3.137135 2.099885 2.153627 7.460358 7.627160 8.696022 6.672242 5.257542 7.654483 4.486987 4.772799 5.009994 4.623798 5.128112 4.744791 3.141613 4.990938 1.078827 7.710005 7.145469 7.926692 9.602666 8.947365 6.676226 7.912637 7.439904 8.610798 5.163806 4.643387 6.123164 5.491035 4.853967 5.687818 5.064556 4.168940 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4293895 0.2245406 0.1695037 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= 1.19D-06 NBF= 950 NBsUse= 946 1.00D-06 EigRej= 9.76D-07 NBFU= 946 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= 1058 1058 1058 1058 1058 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.38332749486 -1282.43689017277 -0.053562677901 -1282.43687230932 0.000017863446 -1282.43716335584 -0.000291046520 -1282.43718693782 -0.000023581978 -1282.43719014931 -0.000003211495 -1282.43719040541 -0.000000256096 -1282.43719042466 -0.000000019247 -1282.43719042723 -0.000000002571 -1282.43719042753 -0.000000000304 -1282.43719042763 -0.000000000094 -1282.43719042762 0.000000000006 -1282.43719043 12 1.277419650316e+03 -6.428006438664e+03 2.156980207323e+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. PT54078.700S Sat Jul 10 10:52:09 2021 GINC-PALADIO PAULAPLA 10-Jul-2021 0 Single Point cyproconazole_RS CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.4371904 RMSD=3.317e-09 Dipole=3.2359389,-0.9187322,0.2904415 Quadrupole=5.5442512,-9.42664,3.8823888,2.8365146,-2.1191224,-1.5708465 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6301602735 -1.4801624006 0.4750967571 0 1.4348771598 0.1343418347 -1.7775137242 0 0.6106324966 2.1619123519 0.2012918233 0 -0.4352076782 2.4102139007 1.0394969833 0 -0.597947602 3.6818560805 -0.8227831909 0 3.6675564719 -0.987055094 -0.065361706 0 4.392978426 -0.3505768914 1.094995046 0 4.6711810084 -1.7889588023 0.726862731 0 2.1944311449 -1.3541969591 0.0304400861 0 1.2507041931 -0.1817266056 -0.3888212234 0 1.9074724544 -2.6145922852 -0.7962241411 0 1.5631392425 1.0858200545 0.452008743 0 -0.2206486254 -0.5477445657 -0.2022176233 0 -0.6656823128 -1.0579316254 1.0227998192 0 -1.1601922442 -0.3209820872 -1.2096776158 0 -2.0087954881 -1.3500171471 1.2380714458 0 -2.5117815216 -0.6048301279 -1.0120321926 0 0.4866449238 2.9185437061 -0.9013863187 0 -2.9186160804 -1.1181736799 0.2117010889 0 -1.1232965931 3.327343579 0.3826839725 0 3.9995969258 -0.6852484644 -1.0553567555 0 3.8220497124 -0.1659661656 1.998077232 0 5.1511139859 0.39367093 0.8794699773 0 5.6203207815 -2.0275230614 0.2611965371 0 4.2816464222 -2.5600538132 1.3830972914 0 1.9846216032 -1.5713075464 1.08227125 0 2.1194537186 -2.4422490115 -1.8545737718 0 0.8661681659 -2.9319574993 -0.7058319393 0 2.5426537927 -3.4346228555 -0.4531236154 0 2.5577695505 1.4524037905 0.203417134 0 1.527519118 0.8585094132 1.514982651 0 2.3465045592 0.4243311129 -1.9071900795 0 0.0329478705 -1.2238414128 1.8333396977 0 -0.8477993354 0.0867319241 -2.1605975786 0 -2.3400476694 -1.7450366348 2.1900447323 0 -3.2309939729 -0.4243540315 -1.8009060208 0 1.1981184379 2.8928565615 -1.7099671519 0 -2.0254818192 3.7582729956 0.78793538