Gaussian 16 GINC-CIBELES2-154 PAULAPLA Optimization fenbuconazole CONF17 water EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512736/Gau-13942.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512736/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF17/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenbuconazole CONF17 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.735 1.3366 1.4397 1.336 1.3061 1.3101 1.3468 1.1515 1.5463 1.5539 1.5205 1.4663 1.5285 1.0924 1.0914 1.0891 1.0876 1.3926 1.3895 1.5013 1.0918 1.0908 1.3906 1.3928 1.3854 1.0832 1.3887 1.0826 1.3872 1.0829 1.3843 1.0837 1.389 1.082 1.3856 1.0821 1.0784 1.0819 1.3838 1.0816 1.3867 1.0816 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.1996 109.5919 128.7306 102.38 101.9836 107.2723 113.6042 109.0855 109.495 106.2923 110.7772 115.9477 108.2457 107.9768 109.9957 108.3205 105.8757 112.8706 109.3602 107.4922 110.2986 108.8811 107.7723 118.9937 122.0398 118.866 113.5712 106.9102 109.9082 109.933 109.8765 106.3559 121.1081 120.4537 118.389 120.5906 120.568 118.8404 120.5856 120.7047 118.7096 121.2501 119.8719 118.8758 121.2456 119.872 118.8802 120.2406 119.5846 120.1747 120.2432 119.4717 120.2851 110.5276 123.2316 126.2157 119.4725 120.2364 120.291 118.9913 120.2444 120.7643 119.0127 120.3154 120.6719 115.5113 121.4265 123.0599 119.5053 119.3991 121.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 4 4 -1 -2 176.9791 estimate D2E/DX2|estimate D2E/DX2 176.3092 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 173.3702 0.6439 -94.0769 142.7416 26.001 77.1279 -46.0536 -162.7941 -0.8058 -179.0854 -172.8259 8.8944 -0.3006 179.1638 0.5697 178.7861 -0.1602 -179.6149 -171.3125 64.574 -49.6172 -50.1634 -174.2768 71.5319 73.9502 -50.1632 -164.3545 172.5078 -64.8334 53.2306 48.8035 171.4623 -70.4737 -70.9008 51.758 169.822 -48.0439 135.6445 71.8522 -104.4594 -171.236 12.4524 -58.4981 -179.9247 65.0424 64.7041 -56.7224 -171.7553 179.9897 58.5632 -56.4697 -176.9148 2.7106 -0.4848 179.1406 176.6261 -3.4885 0.31 -179.8046 105.6624 -71.7448 -134.6156 47.9773 -17.8955 164.6974 -176.1715 3.2825 1.2879 -179.2582 176.2486 -3.2007 -1.228 179.3227 0.381 -179.7824 -179.2507 0.5858 -0.0306 179.9565 -179.9183 0.0688 -0.2535 179.6871 -179.7128 0.2279 0.1355 -179.8883 179.5902 -0.4337 -0.0945 179.9647 -179.9301 0.1292 -0.0796 179.8611 179.9334 -0.1259 179.713 -0.8854 -0.2273 179.1743 -179.6542 0.9436 0.3697 -179.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2134.1205522227 41 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= 638 RedAO= T EigKep= 1.24D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 8.92D-07 NBFU= 635 Berny optimization. local minimum Step number 19 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00458 0.00574 0.00721 0.00856 0.00930 0.01585 0.01675 0.01750 0.02162 0.02196 0.02228 0.02233 0.02241 0.02247 0.02253 0.02257 0.02260 0.02262 0.02266 0.02275 0.02278 0.02284 0.02288 0.02296 0.02602 0.02645 0.02821 0.03735 0.04336 0.04466 0.04814 0.05275 0.05397 0.05763 0.06147 0.07460 0.08050 0.08516 0.08651 0.08937 0.09614 0.09792 0.12729 0.12988 0.13182 0.15660 0.15848 0.15992 0.15998 0.16000 0.16000 0.16001 0.16003 0.16007 0.16023 0.16062 0.18007 0.19554 0.20681 0.21992 0.22003 0.22011 0.22563 0.23003 0.23263 0.23522 0.23746 0.24718 0.25000 0.25078 0.25898 0.26529 0.27717 0.28701 0.29350 0.29981 0.31946 0.32275 0.34553 0.34613 0.34666 0.34824 0.34913 0.35062 0.35549 0.35603 0.35650 0.35729 0.35749 0.35756 0.35780 0.35805 0.35813 0.36061 0.36150 0.36237 0.39816 0.43111 0.43114 0.43226 0.43267 0.44542 0.47035 0.47289 0.47420 0.47609 0.47756 0.48044 0.48176 0.49041 0.50145 0.51416 0.55494 0.59515 0.63203 1.33625 -3.09237511e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34595 2.57645 2.74621 2.54284 2.49540 2.50580 2.57590 2.18185 2.95652 2.96089 2.90012 2.77774 2.90739 2.06558 2.06410 2.05917 2.05565 2.64610 2.63727 2.85464 2.06768 2.06306 2.64102 2.64565 2.63025 2.04792 2.63779 2.04688 2.63517 2.04835 2.63008 2.05005 2.63840 2.04875 2.63147 2.04867 2.03729 2.04865 2.62523 2.04603 2.63063 2.04614 2.03859 2.13552 1.91018 2.23506 1.79068 1.79154 1.85307 1.96176 1.90827 1.93966 1.85798 1.93834 2.02847 1.88344 1.86579 1.91932 1.89314 1.86676 1.99359 1.87901 1.88794 1.90619 1.89550 1.89983 2.07404 2.13482 2.07432 1.99078 1.86286 1.91407 1.91037 1.91439 1.86681 2.11342 2.10182 2.06717 2.10455 2.09753 2.08110 2.10513 2.10004 2.07801 2.11650 2.08786 2.07863 2.11680 2.08806 2.07823 2.09905 2.08683 2.09730 2.09867 2.08572 2.09879 1.92692 2.14254 2.21363 2.08464 2.09850 2.10004 2.07189 2.10631 2.10495 2.07164 2.10754 2.10400 2.00543 2.12444 2.15329 2.08106 2.07993 2.12219 3.08794 3.09681 3.07941 0.00717 -1.50307 2.66011 0.60975 1.55543 -0.56458 -2.61494 -0.00821 -3.13621 -3.07538 0.07981 -0.00404 3.13033 0.00531 3.13262 -0.00066 -3.13489 -2.97873 1.14012 -0.86255 -0.85451 -3.01885 1.26166 1.30647 -0.85787 -2.86055 -3.06271 -0.95777 1.11184 1.08220 -3.09604 -1.02643 -1.03060 1.07434 -3.13923 -0.93423 2.20775 1.13988 -2.00132 -3.07839 0.06358 -1.09283 3.07835 1.06202 1.05289 -1.05912 -3.07546 3.08880 0.97679 -1.03954 -3.14148 -0.00302 -0.00026 3.13820 3.14083 -0.00526 -0.00037 3.13672 1.89624 -1.20230 -2.30156 0.88308 -0.25843 2.92621 -3.08306 0.03735 0.01632 3.13673 3.08324 -0.04350 -0.01643 3.14002 -0.00007 -3.14086 -3.13855 0.00384 0.00134 3.14083 -3.13582 0.00367 -0.00210 3.13161 -3.12262 0.01109 0.00232 -3.13528 3.12914 -0.00846 0.00103 -3.13994 -3.14137 0.00085 -0.00165 3.13931 -3.14113 -0.00016 3.13367 -0.01270 -0.00004 3.13677 -3.13378 0.01259 0.00383 -3.13298 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 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-0.00001 0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00006 0.00003 0.00006 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 3.34594 2.57644 2.74621 2.54283 2.49539 2.50579 2.57588 2.18185 2.95652 2.96090 2.90012 2.77773 2.90738 2.06558 2.06410 2.05917 2.05564 2.64610 2.63727 2.85464 2.06768 2.06306 2.64102 2.64564 2.63025 2.04792 2.63779 2.04688 2.63517 2.04835 2.63008 2.05005 2.63840 2.04875 2.63147 2.04867 2.03729 2.04865 2.62523 2.04603 2.63063 2.04614 2.03859 2.13552 1.91017 2.23506 1.79068 1.79153 1.85309 1.96172 1.90826 1.93972 1.85796 1.93833 2.02845 1.88343 1.86580 1.91933 1.89314 1.86676 1.99360 1.87902 1.88793 1.90618 1.89553 1.89979 2.07405 2.13482 2.07431 1.99079 1.86287 1.91406 1.91039 1.91437 1.86680 2.11341 2.10183 2.06717 2.10456 2.09753 2.08109 2.10513 2.10004 2.07800 2.11650 2.08786 2.07863 2.11680 2.08806 2.07823 2.09905 2.08683 2.09730 2.09867 2.08572 2.09879 1.92693 2.14254 2.21362 2.08464 2.09851 2.10004 2.07189 2.10631 2.10496 2.07164 2.10754 2.10400 2.00543 2.12444 2.15329 2.08106 2.07993 2.12218 3.08793 3.09685 3.07930 0.00709 -1.50317 2.66001 0.60968 1.55530 -0.56470 -2.61503 -0.00821 -3.13616 -3.07536 0.07987 -0.00389 3.13034 0.00539 3.13266 -0.00080 -3.13489 -2.97865 1.14020 -0.86248 -0.85438 -3.01872 1.26179 1.30656 -0.85778 -2.86045 -3.06262 -0.95767 1.11192 1.08230 -3.09593 -1.02635 -1.03052 1.07444 -3.13916 -0.93405 2.20791 1.14010 -2.00113 -3.07817 0.06379 -1.09258 3.07856 1.06223 1.05312 -1.05893 -3.07526 3.08903 0.97699 -1.03934 -3.14148 -0.00301 -0.00024 3.13823 3.14083 -0.00524 -0.00039 3.13672 1.89625 -1.20227 -2.30152 0.88314 -0.25840 2.92627 -3.08306 0.03736 0.01630 3.13671 3.08322 -0.04352 -0.01643 3.14002 -0.00007 -3.14087 -3.13856 0.00382 0.00135 3.14084 -3.13582 0.00367 -0.00208 3.13161 -3.12261 0.01109 0.00233 -3.13529 3.12915 -0.00847 0.00101 -3.13995 -3.14138 0.00084 -0.00164 3.13932 -3.14112 -0.00015 3.13366 -0.01270 -0.00004 3.13678 -3.13378 0.01258 0.00384 -3.13298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001752 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.314056e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7706 1.3634 1.4532 1.3456 1.3205 1.326 1.3631 1.1546 1.5645 1.5668 1.5347 1.4699 1.5385 1.0931 1.0923 1.0897 1.0878 1.4003 1.3956 1.5106 1.0942 1.0917 1.3976 1.4 1.3919 1.0837 1.3959 1.0832 1.3945 1.0839 1.3918 1.0848 1.3962 1.0842 1.3925 1.0841 1.0781 1.0841 1.3892 1.0827 1.3921 1.0828 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.3562 109.445 128.0593 102.5985 102.6475 106.1732 112.4003 109.336 111.1346 106.4543 111.0585 116.2227 107.913 106.9017 109.9691 108.4689 106.9575 114.2241 107.6594 108.1711 109.2167 108.6041 108.852 118.834 122.3162 118.8498 114.0633 106.734 109.6682 109.4559 109.6865 106.9602 121.0902 120.4252 118.44 120.582 120.1798 119.2381 120.615 120.3232 119.0613 121.2666 119.6257 119.0968 121.2835 119.6372 119.0739 120.2669 119.5664 120.1667 120.2452 119.5028 120.2519 110.4045 122.7584 126.8318 119.4411 120.2355 120.3234 118.7107 120.6828 120.6049 118.6962 120.7532 120.5502 114.9025 121.7215 123.3747 119.236 119.1712 121.5923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 4 -1 176.926 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 176.437 0.411 -86.1197 152.4131 34.9359 89.1194 -32.3478 -149.825 -0.4705 -179.6915 -176.2065 4.5725 -0.2313 179.3549 0.3044 179.4859 -0.0376 -179.6161 -170.6685 65.3241 -49.4207 -48.96 -172.9675 72.2877 74.855 -49.1525 -163.8973 -175.4806 -54.8764 63.704 62.0056 -177.3902 -58.8098 -59.049 61.5553 -179.8644 -53.5275 126.4946 65.3104 -114.6674 -176.379 3.6431 -62.6143 176.3766 60.8491 60.326 -60.6832 -176.2107 176.9753 55.9662 -59.5613 -179.9933 -0.1733 -0.0147 179.8054 179.9564 -0.3011 -0.0214 179.7211 108.6468 -68.8868 -131.8696 50.5969 -14.8067 167.6597 -176.6465 2.1398 0.9348 179.7211 176.6564 -2.4924 -0.9416 179.9096 -0.0041 -179.9583 -179.8259 0.22 0.0766 179.9561 -179.6691 0.2104 -0.1201 179.4281 -178.9127 0.6355 0.1331 -179.6384 179.2866 -0.4849 0.0587 -179.9053 -179.9874 0.0485 -0.0946 179.8694 -179.9732 -0.0092 179.546 -0.7278 -0.0026 179.7237 -179.5523 0.7213 0.2197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0529193563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.421424 0.000000 9.382609 1.336643 0.000000 9.039264 2.174586 2.243882 0.000000 4.872120 3.688788 4.834896 4.529804 0.000000 6.651872 2.495263 3.328025 4.311898 2.615644 0.000000 6.717544 3.800228 4.576385 5.783740 3.459455 1.546271 0.000000 7.925344 1.439680 2.419295 3.573551 3.354477 1.553933 2.496500 0.000000 7.005648 2.859828 3.126057 4.305711 3.482609 1.520521 2.566282 2.510724 0.000000 6.013716 5.071190 5.740938 6.888103 3.990471 2.606865 1.528547 3.909818 3.058014 0.000000 4.514343 5.554829 6.370082 7.075333 3.395153 3.114131 2.534871 4.568046 3.573695 1.501272 0.000000 5.536644 2.982188 4.062120 4.274541 1.151543 1.466316 2.454337 2.417279 2.458430 3.164925 2.961640 0.000000 8.115555 3.548020 3.389651 5.086391 4.827781 2.510746 3.017594 3.143918 1.392551 3.388734 4.299617 3.746821 0.000000 6.625451 3.353077 3.516894 4.092223 3.482287 2.546430 3.749329 3.478823 1.389485 3.989541 4.054405 2.798122 2.395431 0.000000 3.985976 5.831568 6.515743 7.031082 3.547066 3.587079 3.506531 5.129309 3.556455 2.518925 1.390644 3.267053 4.359439 3.565128 0.000000 3.984570 6.170877 7.171225 7.648455 3.457067 3.876405 3.208434 5.130844 4.683874 2.512598 1.392766 3.374078 5.521005 5.141781 2.390702 0.000000 8.786640 4.477847 3.983839 5.608790 5.859290 3.793885 4.355356 4.381099 2.412903 4.477638 5.263632 4.868389 1.385398 2.768497 5.031244 6.578474 0.000000 7.435734 4.324871 4.091198 4.723869 4.813869 3.820065 4.894199 4.628637 2.413055 4.951957 5.069533 4.184911 2.768480 1.388710 4.365133 6.267821 2.396487 0.000000 8.201655 1.335966 2.183800 1.310150 3.464030 3.280650 4.689374 2.502843 3.659859 5.867940 6.049579 3.166408 4.596145 3.715918 6.181434 6.514661 5.407951 4.682312 0.000000 8.484548 4.812509 4.304904 5.451098 5.859218 4.312558 5.144568 5.002844 2.793619 5.161267 5.601999 5.049938 2.405600 2.405592 5.039030 6.911159 1.388992 1.385636 5.449287 0.000000 2.699939 6.631022 7.393674 7.536051 3.742412 4.597957 4.675795 6.071921 4.629080 3.798579 2.420699 3.881098 5.583408 4.330160 1.387206 2.772903 6.172891 5.071322 6.729577 5.952271 0.000000 2.700937 6.933278 7.981583 8.120157 3.656972 4.827858 4.452598 6.072106 5.548815 3.791992 2.419984 3.972032 6.537083 5.709243 2.772421 1.384324 7.497120 6.791476 7.039514 7.614964 2.412393 0.000000 9.673149 2.059372 1.306077 1.346830 5.180501 4.248248 5.645946 3.441800 3.958612 6.746931 7.177158 4.641917 4.390124 3.917418 7.152607 7.933665 4.759355 4.324644 2.064752 4.732188 7.855000 8.578078 0.000000 1.734961 7.125033 8.064699 8.050350 3.777148 5.116796 5.044884 6.474659 5.507339 4.279167 2.779403 4.178684 6.546206 5.343339 2.387440 2.387750 7.305744 6.254606 7.122812 7.181684 1.383762 1.386700 8.524198 0.000000 6.652148 4.105497 5.080960 6.068718 3.377982 2.154511 1.092371 2.734444 3.482784 2.161404 2.828811 2.600157 4.057324 4.567182 3.996273 3.001346 5.415880 5.811028 4.853734 6.170267 4.980796 4.215160 6.101400 5.052120 0.000000 7.776614 3.934501 4.490810 6.048607 4.434430 2.150291 1.091384 2.603865 2.883122 2.139237 3.453785 3.368976 2.847250 4.231064 4.392805 4.172072 4.169662 5.216490 5.035050 5.197346 5.647063 5.473360 5.695950 6.084094 1.742599 0.000000 7.915399 2.073291 3.232487 3.975993 3.297853 2.185229 2.767157 1.089148 3.455955 4.245153 4.788433 2.595144 4.161307 4.358575 5.521350 5.058215 5.441720 5.595655 2.758131 6.057022 6.354960 5.952288 4.102528 6.528618 2.554601 2.967194 0.000000 8.758170 2.048612 2.509573 4.196420 4.371959 2.165960 2.648256 1.087594 2.819854 4.060587 5.019959 3.355679 2.944300 3.990018 5.661965 5.678756 4.160196 4.956852 3.316655 5.032153 6.749303 6.762018 3.742431 7.220639 3.001579 2.287613 1.758476 0.000000 6.494623 5.893562 6.567174 7.817564 4.850327 3.506158 2.121163 4.612649 4.058434 1.091799 2.136221 4.083605 4.189178 5.062315 3.302442 2.738322 5.254718 5.978203 6.750162 6.065305 4.488204 4.084520 7.646094 4.784826 2.427976 2.414161 4.810645 4.615656 0.000000 6.482056 5.231581 5.665677 6.977369 4.579154 2.901762 2.159099 4.221436 2.788586 1.090770 2.134739 3.674157 2.791188 3.669749 2.618516 3.393503 3.664217 4.374538 6.106561 4.376869 4.001076 4.548549 6.672346 4.774251 3.059119 2.445924 4.786151 4.241099 1.747149 0.000000 8.633662 3.797496 3.686998 5.609627 5.267506 2.710216 2.758200 3.102990 2.155593 3.272701 4.477309 4.125660 1.083151 3.384366 4.832186 5.611294 2.130781 3.851414 5.006458 3.378712 6.141871 6.775391 4.862561 6.985230 3.747806 2.214447 4.017834 2.582729 3.844274 2.762950 0.000000 5.924562 3.475897 3.904528 3.899697 2.779985 2.772966 4.060344 3.695753 2.153840 4.315654 4.041359 2.431537 3.385284 1.082641 3.466085 4.919337 3.850927 2.131919 3.469032 3.376781 3.923187 5.261885 4.086066 4.806342 4.684068 4.740202 4.384121 4.441070 5.405306 4.215132 4.293345 0.000000 4.832405 5.725401 6.198944 6.872588 4.058993 3.610392 3.689886 5.143935 3.129465 2.728425 2.146284 3.591841 3.739754 3.023781 1.082866 3.376870 4.181359 3.559362 6.166552 4.106875 2.132548 3.855234 6.830709 3.364537 4.420022 4.406386 5.730424 5.569189 3.591779 2.384591 4.337439 3.174430 0.000000 4.831595 6.328894 7.380295 7.964862 3.917016 4.109928 3.166130 5.145341 5.139584 2.717359 2.148916 3.763993 5.875329 5.806066 3.377353 1.083738 7.044725 6.991268 6.751666 7.543604 3.856588 2.130731 8.230013 3.366094 2.658242 4.002705 4.904380 5.598290 2.607277 3.744751 5.776358 5.646775 4.279639 0.000000 9.714383 5.255041 4.623332 6.430849 6.865303 4.647819 4.998713 5.105931 3.389105 5.076710 6.018934 5.833121 2.137808 3.850478 5.863715 7.345624 1.082011 3.379800 6.277654 2.147296 7.058449 8.339318 5.445801 8.198216 6.060081 4.612639 6.152152 4.684872 5.699190 4.187392 2.442107 4.932935 4.990108 7.741437 0.000000 7.430043 5.019383 4.786867 5.001435 5.213516 4.684030 5.819447 5.480228 3.388030 5.808721 5.711804 4.790932 3.850495 2.139622 4.815677 6.841205 3.381109 1.082061 5.129816 2.145481 5.261672 7.176837 4.753672 6.459947 6.679700 6.229227 6.391865 5.907636 6.853584 5.264889 4.933456 2.441159 4.036649 7.652163 4.279879 0.000000 7.623034 2.127626 3.211264 2.132817 2.898366 3.451664 4.750611 2.840618 4.128063 5.895501 5.879416 2.919612 5.231516 4.156600 6.067297 6.125912 6.152395 5.268956 1.078387 6.173108 6.458796 6.514619 3.121533 6.657224 4.710369 5.261555 2.741905 3.811213 6.744404 6.298540 5.614438 3.676608 6.233225 6.334015 7.072075 5.654316 0.000000 9.221445 5.759222 5.112083 6.185221 6.864654 5.394353 6.193022 6.039906 3.875556 6.124866 6.539792 6.101766 3.386572 3.387448 5.874162 7.870421 2.147889 2.145442 6.341709 1.081939 6.710407 8.526297 5.404702 7.998837 7.232368 6.200217 7.104322 6.020785 6.988058 5.267270 4.269435 4.268215 4.876990 8.537688 2.477685 2.477045 7.104559 0.000000 2.851204 7.104061 7.753941 7.768330 4.360056 5.263479 5.526321 6.720769 5.039650 4.663255 3.398317 4.548552 5.966441 4.463982 2.146045 3.854440 6.342932 4.959191 7.114289 5.896660 1.081553 3.394076 8.088453 2.148397 5.928221 6.457214 7.096120 7.410885 5.405476 4.680051 6.656066 4.017804 2.454945 4.938128 7.234778 4.939760 6.897350 6.525183 0.000000 2.850033 7.602561 8.731656 8.755001 4.231309 5.620053 5.190681 6.723908 6.486029 4.655443 3.398551 4.688391 7.495401 6.675786 3.853995 2.144236 8.511684 7.803652 7.631562 8.654752 3.393032 1.081599 9.305770 2.150118 4.759321 6.188074 6.448442 7.434334 4.804333 5.499214 7.673817 6.166379 4.936803 2.453753 9.351042 8.171581 6.992663 9.581097 4.288856 0.000000 10.523716 3.098267 2.082923 2.136020 6.177274 5.182178 6.553076 4.426060 4.680882 7.589178 8.056511 5.637120 4.912625 4.524628 7.941708 8.890824 5.008336 4.624896 3.106313 4.870972 8.646108 9.532424 1.078689 9.401643 7.081169 6.525900 5.131852 4.585796 8.491797 7.402682 5.413417 4.779032 7.514760 9.222233 5.572178 4.944798 4.133660 5.352206 8.791311 10.294912 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3903622 0.1433916 0.1347968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.569687 0.000000 9.415905 1.363397 0.000000 9.266947 2.193888 2.262227 0.000000 5.076927 3.570643 4.576384 4.378747 0.000000 6.812864 2.536804 3.336228 4.444140 2.622920 0.000000 6.791515 3.839110 4.689797 5.865026 3.482084 1.564525 0.000000 8.101903 1.453232 2.468092 3.605871 3.379367 1.566835 2.503662 0.000000 7.205604 3.066527 3.241816 4.756479 3.501465 1.534678 2.575448 2.558164 0.000000 6.066905 5.145922 5.861865 7.060576 4.032256 2.634759 1.538522 3.931263 3.057892 0.000000 4.557866 5.646376 6.451253 7.263308 3.485549 3.192154 2.558179 4.638396 3.649761 1.510610 0.000000 5.726672 2.911281 3.889458 4.245545 1.154584 1.469915 2.476145 2.433175 2.477304 3.207329 3.059845 0.000000 8.356076 3.744039 3.605627 5.554302 4.856363 2.527590 3.059772 3.137367 1.400256 3.454242 4.433431 3.773918 0.000000 6.759513 3.692941 3.677072 4.826805 3.498401 2.567652 3.713412 3.614348 1.395584 3.877598 4.006738 2.816655 2.407117 0.000000 4.026310 6.010227 6.629419 7.384970 3.643621 3.703806 3.557873 5.255935 3.691419 2.532887 1.397569 3.387104 4.559791 3.554050 0.000000 4.025117 6.190343 7.191143 7.687295 3.584270 3.943664 3.211553 5.179742 4.758816 2.526656 1.400016 3.484528 5.636057 5.128935 2.403514 0.000000 9.016864 4.772231 4.299320 6.296584 5.892681 3.818290 4.374820 4.421923 2.425115 4.485595 5.349560 4.900915 1.391871 2.781894 5.187557 6.660047 0.000000 7.563059 4.734568 4.360788 5.666656 4.837953 3.848103 4.857881 4.775149 2.424916 4.822263 5.004592 4.211422 2.782207 1.395859 4.332398 6.239920 2.408255 0.000000 8.484985 1.345611 2.211562 1.326010 3.438632 3.417181 4.722261 2.516660 4.081426 5.990535 6.221238 3.212507 4.966946 4.410703 6.524148 6.555007 5.944600 5.490564 0.000000 8.663224 5.200468 4.642022 6.351841 5.891265 4.342216 5.131577 5.109834 2.807996 5.083953 5.601464 5.082814 2.417767 2.417781 5.093629 6.929794 1.396183 1.392516 6.176947 0.000000 2.732698 6.816833 7.479772 7.893203 3.883253 4.734962 4.732893 6.226101 4.797577 3.819786 2.433260 4.033413 5.805910 4.388267 1.394470 2.788415 6.368945 5.111836 7.099052 6.067836 0.000000 2.734167 6.976253 7.985266 8.178569 3.826573 4.925013 4.473667 6.159485 5.666499 3.813629 2.433250 4.115242 6.690866 5.749480 2.788655 1.391776 7.626168 6.818119 7.126576 7.687466 2.427753 0.000000 9.761814 2.094751 1.320509 1.363107 4.918925 4.326481 5.773273 3.496650 4.266009 6.923619 7.321302 4.510541 4.793297 4.370812 7.384127 7.967206 5.350566 4.976528 2.099494 5.438636 8.055289 8.596957 0.000000 1.770598 7.242041 8.095822 8.257938 3.950245 5.239527 5.083191 6.605292 5.659502 4.296707 2.787302 4.336874 6.740280 5.411495 2.394929 2.394890 7.478493 6.309515 7.364104 7.292340 1.389213 1.392072 8.618194 0.000000 6.672754 4.069624 5.140862 5.988921 3.391210 2.166677 1.093059 2.738921 3.493162 2.170362 2.818599 2.611180 4.094513 4.540552 4.006504 2.963837 5.437525 5.784409 4.733252 6.164781 4.990249 4.188641 6.118370 5.040783 0.000000 7.848692 3.994427 4.690284 6.155596 4.448038 2.152779 1.092275 2.585762 2.879028 2.150543 3.475970 3.378235 2.866284 4.202021 4.450465 4.166617 4.173993 5.186202 5.058717 5.180678 5.708710 5.485829 5.896395 6.119972 1.756213 0.000000 8.095453 2.063979 3.292684 3.932936 3.422118 2.183173 2.667042 1.089664 3.492151 4.174504 4.795567 2.673662 4.110483 4.516952 5.606407 5.048854 5.443486 5.759811 2.677941 6.153402 6.489420 6.007558 4.129764 6.644182 2.449130 2.806558 0.000000 8.939480 2.069100 2.608474 4.225323 4.402739 2.173888 2.732957 1.087801 2.769575 4.126897 5.120410 3.374440 2.823288 4.004019 5.781943 5.781585 4.069080 4.964448 3.310439 4.997018 6.891487 6.889183 3.824915 7.360825 3.133624 2.361408 1.771073 0.000000 6.539062 5.951111 6.706752 7.945618 4.923981 3.532643 2.129241 4.622503 4.042404 1.094172 2.140147 4.144950 4.218262 4.942924 3.299707 2.760047 5.219045 5.823502 6.815650 5.947361 4.493658 4.107634 7.818246 4.793983 2.461325 2.407140 4.711589 4.686912 0.000000 6.529010 5.328813 5.803526 7.235676 4.566142 2.892548 2.165537 4.222231 2.737138 1.091723 2.141243 3.665704 2.845049 3.477630 2.621181 3.410711 3.645255 4.160411 6.297054 4.236197 4.012013 4.570498 6.908498 4.786527 3.068380 2.474364 4.702638 4.261887 1.756695 0.000000 8.896418 3.873490 3.856936 5.884619 5.290190 2.715949 2.844912 3.009743 2.158904 3.434630 4.675760 4.145482 1.083713 3.393870 5.086679 5.772503 2.141320 3.865838 5.179258 3.393989 6.401942 6.962633 5.148415 7.210265 3.817061 2.278766 3.853133 2.390056 3.974359 2.957816 0.000000 6.000894 3.793377 3.983643 4.607602 2.784763 2.786494 4.001412 3.854778 2.155757 4.162248 3.925452 2.438173 3.395030 1.083163 3.356695 4.853529 3.864937 2.142546 4.193814 3.391711 3.890731 5.248176 4.435175 4.808317 4.633495 4.697660 4.600851 4.489618 5.256419 3.983236 4.299116 0.000000 4.874848 5.946631 6.352387 7.334246 4.107100 3.713620 3.742872 5.269771 3.257228 2.736421 2.150775 3.673292 3.957643 2.972382 1.083941 3.388792 4.353720 3.484033 6.591880 4.150276 2.142321 3.872531 7.145641 3.375181 4.436192 4.475799 5.811921 5.670094 3.580781 2.378365 4.614946 3.010916 0.000000 4.874446 6.272273 7.366690 7.874410 4.018316 4.134421 3.136544 5.137346 5.170311 2.725733 2.153842 3.837300 5.938314 5.768040 3.389319 1.084841 7.078313 6.939505 6.651611 7.526173 3.873226 2.140400 8.192111 3.376370 2.593321 3.959379 4.818566 5.672547 2.640707 3.761650 5.882316 5.570913 4.289471 0.000000 9.967333 5.520514 4.957689 7.083490 6.901625 4.672528 5.034382 5.119512 3.403153 5.121927 6.136315 5.867865 2.145196 3.866014 6.053304 7.450645 1.084152 3.393454 6.757852 2.155460 7.282965 8.489394 6.042321 8.394444 6.095770 4.630923 6.110297 4.570127 5.696338 4.231035 2.456158 4.949080 5.203886 7.795062 0.000000 7.505188 5.460984 5.051789 6.059869 5.236714 4.714126 5.768669 5.655515 3.401669 5.639384 5.591164 4.817212 3.866277 2.148066 4.701660 6.768705 3.394561 1.084112 6.032427 2.153026 5.223171 7.156824 5.441846 6.457006 6.638750 6.190562 6.605409 5.941020 6.658001 5.005917 4.949933 2.455893 3.861649 7.566864 4.295205 0.000000 8.045917 2.131402 3.237886 2.152795 3.095171 3.618801 4.729202 2.835987 4.583508 5.990374 6.074385 3.114569 5.583775 4.939283 6.484056 6.177236 6.673398 6.146868 1.078089 6.922982 6.944648 6.655175 3.156763 7.006386 4.504174 5.187439 2.604685 3.764407 6.751313 6.468962 5.738094 4.571200 6.727182 6.196224 7.517221 6.666707 0.000000 9.391228 6.171136 5.480801 7.170921 6.898971 5.426260 6.176842 6.155233 3.892096 6.035391 6.523683 6.136856 3.400454 3.401735 5.908740 7.875897 2.156146 2.153773 7.119300 1.084101 6.808832 8.586498 6.181055 8.096643 7.223633 6.181840 7.210883 5.989193 6.850235 5.117774 4.287567 4.286420 4.898106 8.508887 2.486893 2.486035 7.908877 0.000000 2.871443 7.337387 7.861486 8.230545 4.486836 5.412326 5.594897 6.899684 5.232222 4.689258 3.414667 4.697390 6.220192 4.553213 2.158166 3.871122 6.582289 5.037726 7.581165 6.058097 1.082713 3.407602 8.345107 2.152608 5.946734 6.536055 7.264147 7.561104 5.412013 4.695592 6.941970 4.008929 2.474140 4.955922 7.505152 4.929722 7.504911 6.671905 0.000000 2.871777 7.601465 8.700707 8.713456 4.402795 5.707522 5.205879 6.796179 6.596036 4.681721 3.415533 4.824393 7.635891 6.722798 3.871414 2.156521 8.632238 7.839133 7.630305 8.728137 3.406828 1.082769 9.256094 2.154656 4.728538 6.191138 6.492162 7.560429 4.839349 5.527093 7.841875 6.169730 4.955280 2.472681 9.489777 8.168088 7.028775 9.643942 4.298951 0.000000 10.546001 3.135102 2.098931 2.153992 5.853161 5.247308 6.703537 4.485575 4.958032 7.785563 8.194277 5.465769 5.339645 4.908090 8.148024 8.915101 5.653938 5.248416 3.140892 5.615020 8.801333 9.521622 1.078775 9.448952 7.123408 6.776101 5.172471 4.687400 8.698477 7.664993 5.752532 5.027591 7.810749 9.189624 6.262721 5.597788 4.169578 6.200468 8.993864 10.214068 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3529870 0.1421365 0.1270375 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2093.3176786024 41 41 41 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 -0.0502498856 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 662 A 638 A 638 1017 662 88 88 2103.7019697005 41 41 41 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 -0.0518452443 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 662 A 638 A 638 1017 662 88 88 2108.1399226834 41 41 41 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 -0.0515915932 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 662 A 638 A 638 1017 662 88 88 2108.5076813696 41 41 41 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 -0.0517863000 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 662 A 638 A 638 1017 662 88 88 2103.3231788759 41 41 41 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 -0.0512060628 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 662 A 638 A 638 1017 662 88 88 2100.3931735530 41 41 41 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 -0.0509010507 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 662 A 638 A 638 1017 662 88 88 2102.2428079496 41 41 41 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 -0.0511163603 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 662 A 638 A 638 1017 662 88 88 2101.7865732742 41 41 41 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 -0.0510328340 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 662 A 638 A 638 1017 662 88 88 2097.4515218657 41 41 41 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 -0.0506332931 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 662 A 638 A 638 1017 662 88 88 2099.9104896128 41 41 41 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 -0.0508155539 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 662 A 638 A 638 1017 662 88 88 2098.5998669668 41 41 41 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 -0.0507302220 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 662 A 638 A 638 1017 662 88 88 2098.3284154832 41 41 41 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 -0.0507320353 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 662 A 638 A 638 1017 662 88 88 2098.8801634932 41 41 41 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 -0.0507843172 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 662 A 638 A 638 1017 662 88 88 2098.0537345456 41 41 41 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 -0.0507217913 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 662 A 638 A 638 1017 662 88 88 2098.3129695980 41 41 41 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 -0.0507413240 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 662 A 638 A 638 1017 662 88 88 2097.9554851163 41 41 41 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 -0.0507154924 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 662 A 638 A 638 1017 662 88 88 2098.1002847993 41 41 41 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 -0.0507254909 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 662 A 638 A 638 1017 662 88 88 2097.9083016596 41 41 41 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 -0.0507115375 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= 638 RedAO= T EigKep= 1.38D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.61D-07 NBFU= 635 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= 652 652 652 652 652 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.23773372630 -1413.46052555061 -0.222791824312 -1413.71281280359 -0.252287252987 -1413.45205045492 0.260762348677 -1413.75053846736 -0.298488012444 -1413.77423526596 -0.023696798600 -1413.77451594290 -0.000280676938 -1413.77452434788 -0.000008404978 -1413.77452548040 -0.000001132524 -1413.77452566201 -0.000000181610 -1413.77452566745 -0.000000005442 -1413.77452566849 -0.000000001038 -1413.77452566869 -0.000000000200 -1413.77452566844 0.000000000255 -1413.77452566856 -0.000000000128 -1413.77452567 15 1.409157950553e+03 -7.576988884386e+03 2.619981212513e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. -7.15029790e-01 1.94109102e+00 2.81595065e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010321659 -0.001714989 -0.011112626 0.003455188 -0.011967354 0.000695027 -0.006641067 0.009276984 0.014587374 -0.002243704 0.006042229 -0.013597315 0.002636469 -0.002033158 -0.005921837 0.001263358 -0.001128254 -0.001604119 -0.002823421 -0.004983348 0.004724652 -0.003264663 -0.007819560 0.005513056 0.000550237 0.000515813 0.000777491 0.001235060 0.001048254 0.004545802 0.000013190 0.000051466 0.003261973 -0.001043792 0.000330024 0.001476097 -0.001890681 -0.002583989 0.005225227 0.002011681 -0.001250933 -0.004769757 0.000215538 0.005032525 0.001990561 -0.001489616 -0.004540120 0.002038644 -0.001341158 0.001963090 0.004097152 0.001964686 0.002878941 -0.003755896 0.006363917 -0.013724696 -0.007036749 0.000493354 0.005297359 0.001164622 0.002070853 0.005123612 -0.001186047 0.000846377 -0.005584579 -0.000882341 -0.008573312 0.016279702 -0.003671816 -0.004846151 0.000762761 0.005146316 0.000512225 -0.000605374 -0.001299476 -0.000774108 0.000974495 -0.000090647 0.000676723 -0.000539724 -0.001185214 0.000403455 0.001282132 0.000510688 0.000563969 -0.001463776 0.000843726 -0.000206312 0.001113001 -0.000592586 -0.000059166 -0.000640983 -0.000430142 -0.000207779 -0.000905171 -0.000248615 -0.000917981 0.000590242 0.000198690 -0.000904927 -0.000359837 0.000469104 -0.000534376 0.000617061 0.001332397 0.000618121 0.000925423 -0.001030263 0.000442072 -0.000119377 0.001266986 0.000080426 0.001605717 0.000244669 0.000684394 0.000465260 -0.000866972 0.000533955 -0.000666088 -0.000831694 -0.000194694 0.000455216 0.000003857 0.016279702 0.004210610 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.77848985062 -1413.77853217721 -0.000042326592 -1413.77853231544 -0.000000138231 -1413.77853273929 -0.000000423850 -1413.77853277085 -0.000000031553 -1413.77853278149 -0.000000010646 -1413.77853278263 -0.000000001141 -1413.77853278259 0.000000000040 -1413.77853278279 -0.000000000197 -1413.77853278278 0.000000000015 -1413.77853278 10 1.408474430273e+03 -7.504026957436e+03 2.583907733572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT115455S Tue Jul 13 15:25:04 2021 -7.68851730e-01 2.12082184e+00 3.09214327e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7785328 5.442E-9 5.647E-6 -13.5422804,16.3482165,-2.8059361,13.1198196,-7.5672732,-4.0190619 C01 [X(C19H17Cl1N4)] -0.87985 -0.6013177 3.6762276 0.000003096 0.000002292 -0.000003714 -0.000004771 -0.000006901 0.000000297 -0.000022752 -0.000014692 -0.000006725 -0.000020001 -0.000013390 0.000010001 -0.000000082 -0.000000475 0.000000845 -0.000001104 -0.000001811 -0.000005817 0.000007077 0.000006384 0.000008031 0.000002970 0.000001261 -0.000005184 0.000008081 -0.000004247 0.000004131 0.000001786 0.000001083 -0.000003737 0.000004861 0.000005386 0.000002669 -0.000004600 -0.000006020 0.000006043 0.000002582 0.000004100 0.000000152 -0.000000055 -0.000003474 -0.000000660 -0.000002883 0.000001548 -0.000000904 0.000000356 0.000005063 0.000001893 -0.000001049 -0.000002206 -0.000001583 -0.000003423 0.000002687 -0.000003185 0.000007981 0.000006590 0.000006549 -0.000002576 0.000000934 -0.000006410 0.000002960 0.000002289 -0.000003032 0.000005180 0.000003983 -0.000003878 0.000025607 -0.000006298 -0.000000994 -0.000003248 0.000002900 0.000004776 0.000002692 0.000001764 0.000002659 0.000002824 0.000001598 0.000002671 0.000001236 -0.000005125 0.000009541 -0.000002600 -0.000005157 -0.000000439 0.000003302 0.000005608 0.000001091 -0.000000064 0.000007456 -0.000000374 0.000002396 0.000003197 0.000000586 -0.000002463 -0.000000246 -0.000002512 -0.000001146 0.000004679 -0.000002620 0.000004571 0.000003052 0.000003280 -0.000001583 0.000002593 -0.000003693 -0.000004782 0.000000241 -0.000005185 -0.000001552 -0.000006883 0.000002655 -0.000004763 0.000001984 -0.000006730 -0.000001870 0.000003080 -0.000003391 0.000003326 0.000002671 0.000003360 -0.000005516 -0.000007498 -0.000000461 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-154 PAULAPLA Optimization fenbuconazole CONF17 water EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization fenbuconazole CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF17/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7706 1.3634 1.4532 1.3456 1.3205 1.326 1.3631 1.1546 1.5645 1.5668 1.5347 1.4699 1.5385 1.0931 1.0923 1.0897 1.0878 1.4003 1.3956 1.5106 1.0942 1.0917 1.3976 1.4 1.3919 1.0837 1.3959 1.0832 1.3945 1.0839 1.3918 1.0848 1.3962 1.0842 1.3925 1.0841 1.0781 1.0841 1.3892 1.0827 1.3921 1.0828 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.3562 109.445 128.0593 102.5985 102.6475 106.1732 112.4003 109.336 111.1346 106.4543 111.0585 116.2227 107.913 106.9017 109.9691 108.4689 106.9575 114.2241 107.6594 108.1711 109.2167 108.6041 108.852 118.834 122.3162 118.8498 114.0633 106.734 109.6682 109.4559 109.6865 106.9602 121.0902 120.4252 118.44 120.582 120.1798 119.2381 120.615 120.3232 119.0613 121.2666 119.6257 119.0968 121.2835 119.6372 119.0739 120.2669 119.5664 120.1667 120.2452 119.5028 120.2519 110.4045 122.7584 126.8318 119.4411 120.2355 120.3234 118.7107 120.6828 120.6049 118.6962 120.7532 120.5502 114.9025 121.7215 123.3747 119.236 119.1712 121.5923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 4 4 -1 -2 176.926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.434 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 176.437 0.411 -86.1197 152.4131 34.9359 89.1194 -32.3478 -149.825 -0.4705 -179.6915 -176.2065 4.5725 -0.2313 179.3549 0.3044 179.4859 -0.0376 -179.6161 -170.6685 65.3241 -49.4207 -48.96 -172.9675 72.2877 74.855 -49.1525 -163.8973 -175.4806 -54.8764 63.704 62.0056 -177.3902 -58.8098 -59.049 61.5553 -179.8644 -53.5275 126.4946 65.3104 -114.6674 -176.379 3.6431 -62.6143 176.3766 60.8491 60.326 -60.6832 -176.2107 176.9753 55.9662 -59.5613 -179.9933 -0.1733 -0.0147 179.8054 179.9564 -0.3011 -0.0214 179.7211 108.6468 -68.8868 -131.8696 50.5969 -14.8067 167.6597 -176.6465 2.1398 0.9348 179.7211 176.6564 -2.4924 -0.9416 179.9096 -0.0041 -179.9583 -179.8259 0.22 0.0766 179.9561 -179.6691 0.2104 -0.1201 179.4281 -178.9127 0.6355 0.1331 -179.6384 179.2866 -0.4849 0.0587 -179.9053 -179.9874 0.0485 -0.0946 179.8694 -179.9732 -0.0092 179.546 -0.7278 -0.0026 179.7237 -179.5523 0.7213 0.2197 -179.5067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00257 0.00398 0.00596 0.00652 0.00758 0.00841 0.01069 0.01564 0.01588 0.01715 0.01719 0.01750 0.01783 0.02075 0.02184 0.02238 0.02328 0.02425 0.02457 0.02547 0.02608 0.02611 0.02854 0.02857 0.02881 0.02902 0.03726 0.03826 0.04075 0.04281 0.04350 0.04763 0.05246 0.05759 0.06533 0.06980 0.07190 0.07258 0.07527 0.08073 0.08576 0.08889 0.09522 0.10766 0.11194 0.11210 0.11403 0.11486 0.11660 0.11851 0.11990 0.12112 0.12259 0.12561 0.12750 0.13079 0.13513 0.14985 0.17566 0.17914 0.18294 0.18800 0.19214 0.19300 0.19363 0.19466 0.20289 0.20611 0.22136 0.22323 0.23637 0.24790 0.24921 0.25153 0.25730 0.26210 0.27720 0.28456 0.29297 0.30856 0.31725 0.32472 0.33032 0.33300 0.33788 0.33864 0.34128 0.34381 0.35086 0.35496 0.35588 0.35643 0.35769 0.35811 0.36024 0.36172 0.36205 0.36416 0.37080 0.37491 0.37817 0.39832 0.41038 0.41091 0.41744 0.41772 0.42272 0.44145 0.46222 0.46251 0.46352 0.46639 0.48824 0.50264 0.50318 0.54881 1.20919 Angle between quadratic step and forces= 65.33 degrees. 1 2 0.00039818 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34595 2.57645 2.74621 2.54284 2.49540 2.50580 2.57590 2.18185 2.95652 2.96089 2.90012 2.77774 2.90739 2.06558 2.06410 2.05917 2.05565 2.64610 2.63727 2.85464 2.06768 2.06306 2.64102 2.64565 2.63025 2.04792 2.63779 2.04688 2.63517 2.04835 2.63008 2.05005 2.63840 2.04875 2.63147 2.04867 2.03729 2.04865 2.62523 2.04603 2.63063 2.04614 2.03859 2.13552 1.91018 2.23506 1.79068 1.79154 1.85307 1.96176 1.90827 1.93966 1.85798 1.93834 2.02847 1.88344 1.86579 1.91932 1.89314 1.86676 1.99359 1.87901 1.88794 1.90619 1.89550 1.89983 2.07404 2.13482 2.07432 1.99078 1.86286 1.91407 1.91037 1.91439 1.86681 2.11342 2.10182 2.06717 2.10455 2.09753 2.08110 2.10513 2.10004 2.07801 2.11650 2.08786 2.07863 2.11680 2.08806 2.07823 2.09905 2.08683 2.09730 2.09867 2.08572 2.09879 1.92692 2.14254 2.21363 2.08464 2.09850 2.10004 2.07189 2.10631 2.10495 2.07164 2.10754 2.10400 2.00543 2.12444 2.15329 2.08106 2.07993 2.12219 3.08794 3.09681 3.07941 0.00717 -1.50307 2.66011 0.60975 1.55543 -0.56458 -2.61494 -0.00821 -3.13621 -3.07538 0.07981 -0.00404 3.13033 0.00531 3.13262 -0.00066 -3.13489 -2.97873 1.14012 -0.86255 -0.85451 -3.01885 1.26166 1.30647 -0.85787 -2.86055 -3.06271 -0.95777 1.11184 1.08220 -3.09604 -1.02643 -1.03060 1.07434 -3.13923 -0.93423 2.20775 1.13988 -2.00132 -3.07839 0.06358 -1.09283 3.07835 1.06202 1.05289 -1.05912 -3.07546 3.08880 0.97679 -1.03954 -3.14148 -0.00302 -0.00026 3.13820 3.14083 -0.00526 -0.00037 3.13672 1.89624 -1.20230 -2.30156 0.88308 -0.25843 2.92621 -3.08306 0.03735 0.01632 3.13673 3.08324 -0.04350 -0.01643 3.14002 -0.00007 -3.14086 -3.13855 0.00384 0.00134 3.14083 -3.13582 0.00367 -0.00210 3.13161 -3.12262 0.01109 0.00232 -3.13528 3.12914 -0.00846 0.00103 -3.13994 -3.14137 0.00085 -0.00165 3.13931 -3.14113 -0.00016 3.13367 -0.01270 -0.00004 3.13677 -3.13378 0.01259 0.00383 -3.13298 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00007 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 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 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00007 -0.00023 -0.00006 -0.00009 -0.00010 -0.00005 -0.00029 -0.00030 -0.00025 -0.00004 0.00006 0.00014 0.00024 0.00015 -0.00002 0.00012 0.00002 -0.00017 0.00000 0.00009 0.00009 0.00009 0.00016 0.00016 0.00016 0.00009 0.00009 0.00009 0.00016 0.00020 0.00015 0.00018 0.00023 0.00018 0.00015 0.00020 0.00014 0.00007 0.00001 0.00010 0.00004 0.00014 0.00008 0.00018 0.00016 0.00017 0.00017 0.00014 0.00016 0.00018 0.00015 0.00017 -0.00005 -0.00002 0.00000 0.00003 0.00005 0.00005 -0.00001 -0.00001 0.00011 0.00013 0.00013 0.00014 0.00012 0.00014 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00007 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 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 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00007 -0.00023 -0.00006 -0.00009 -0.00010 -0.00005 -0.00029 -0.00030 -0.00025 -0.00004 0.00006 0.00014 0.00024 0.00015 -0.00002 0.00012 0.00002 -0.00017 0.00000 0.00009 0.00009 0.00009 0.00016 0.00016 0.00016 0.00009 0.00009 0.00009 0.00016 0.00020 0.00015 0.00018 0.00023 0.00018 0.00015 0.00020 0.00014 0.00007 0.00001 0.00010 0.00004 0.00014 0.00008 0.00018 0.00016 0.00017 0.00017 0.00014 0.00016 0.00018 0.00015 0.00017 -0.00005 -0.00002 0.00000 0.00003 0.00005 0.00005 -0.00001 -0.00001 0.00011 0.00013 0.00013 0.00014 0.00012 0.00014 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 3.34597 2.57645 2.74621 2.54283 2.49538 2.50579 2.57588 2.18185 2.95654 2.96091 2.90013 2.77772 2.90738 2.06558 2.06410 2.05917 2.05564 2.64611 2.63727 2.85464 2.06768 2.06306 2.64102 2.64565 2.63025 2.04792 2.63780 2.04688 2.63517 2.04835 2.63008 2.05005 2.63841 2.04875 2.63147 2.04867 2.03729 2.04865 2.62523 2.04603 2.63063 2.04613 2.03859 2.13550 1.91016 2.23507 1.79069 1.79153 1.85309 1.96168 1.90826 1.93975 1.85797 1.93833 2.02845 1.88342 1.86580 1.91934 1.89314 1.86676 1.99361 1.87905 1.88792 1.90617 1.89553 1.89978 2.07405 2.13482 2.07431 1.99081 1.86286 1.91405 1.91037 1.91438 1.86680 2.11341 2.10183 2.06717 2.10456 2.09754 2.08108 2.10513 2.10004 2.07800 2.11651 2.08786 2.07863 2.11680 2.08806 2.07823 2.09905 2.08683 2.09730 2.09867 2.08572 2.09879 1.92693 2.14255 2.21361 2.08464 2.09851 2.10004 2.07189 2.10631 2.10496 2.07163 2.10754 2.10401 2.00543 2.12444 2.15329 2.08106 2.07993 2.12219 3.08792 3.09688 3.07918 0.00711 -1.50316 2.66001 0.60970 1.55514 -0.56487 -2.61519 -0.00825 -3.13615 -3.07524 0.08004 -0.00389 3.13031 0.00543 3.13264 -0.00083 -3.13489 -2.97864 1.14021 -0.86246 -0.85435 -3.01869 1.26182 1.30656 -0.85778 -2.86045 -3.06256 -0.95757 1.11199 1.08239 -3.09581 -1.02625 -1.03045 1.07454 -3.13908 -0.93416 2.20776 1.13998 -2.00128 -3.07826 0.06367 -1.09265 3.07851 1.06219 1.05305 -1.05898 -3.07530 3.08898 0.97695 -1.03937 -3.14153 -0.00305 -0.00025 3.13822 3.14088 -0.00521 -0.00038 3.13672 1.89635 -1.20218 -2.30143 0.88323 -0.25831 2.92635 -3.08307 0.03734 0.01629 3.13670 3.08323 -0.04350 -0.01642 3.14003 -0.00006 -3.14087 -3.13857 0.00381 0.00134 3.14083 -3.13582 0.00367 -0.00208 3.13162 -3.12260 0.01109 0.00233 -3.13529 3.12915 -0.00847 0.00101 -3.13996 -3.14138 0.00084 -0.00164 3.13933 -3.14112 -0.00015 3.13367 -0.01270 -0.00003 3.13679 -3.13379 0.01257 0.00383 -3.13299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001647 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.314336e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7706 1.3634 1.4532 1.3456 1.3205 1.326 1.3631 1.1546 1.5645 1.5668 1.5347 1.4699 1.5385 1.0931 1.0923 1.0897 1.0878 1.4003 1.3956 1.5106 1.0942 1.0917 1.3976 1.4 1.3919 1.0837 1.3959 1.0832 1.3945 1.0839 1.3918 1.0848 1.3962 1.0842 1.3925 1.0841 1.0781 1.0841 1.3892 1.0827 1.3921 1.0828 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 122.3562 109.445 128.0593 102.5985 102.6475 106.1732 112.4003 109.336 111.1346 106.4543 111.0585 116.2227 107.913 106.9017 109.9691 108.4689 106.9575 114.2241 107.6594 108.1711 109.2167 108.6041 108.852 118.834 122.3162 118.8498 114.0633 106.734 109.6682 109.4559 109.6865 106.9602 121.0902 120.4252 118.44 120.582 120.1798 119.2381 120.615 120.3232 119.0613 121.2666 119.6257 119.0968 121.2835 119.6372 119.0739 120.2669 119.5664 120.1667 120.2452 119.5028 120.2519 110.4045 122.7584 126.8318 119.4411 120.2355 120.3234 118.7107 120.6828 120.6049 118.6962 120.7532 120.5502 114.9025 121.7215 123.3747 119.236 119.1712 121.5923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 4 -1 176.926 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 176.437 0.411 -86.1197 152.4131 34.9359 89.1194 -32.3478 -149.825 -0.4705 -179.6915 -176.2065 4.5725 -0.2313 179.3549 0.3044 179.4859 -0.0376 -179.6161 -170.6685 65.3241 -49.4207 -48.96 -172.9675 72.2877 74.855 -49.1525 -163.8973 -175.4806 -54.8764 63.704 62.0056 -177.3902 -58.8098 -59.049 61.5553 -179.8644 -53.5275 126.4946 65.3104 -114.6674 -176.379 3.6431 -62.6143 176.3766 60.8491 60.326 -60.6832 -176.2107 176.9753 55.9662 -59.5613 -179.9933 -0.1733 -0.0147 179.8054 179.9564 -0.3011 -0.0214 179.7211 108.6468 -68.8868 -131.8696 50.5969 -14.8067 167.6597 -176.6465 2.1398 0.9348 179.7211 176.6564 -2.4924 -0.9416 179.9096 -0.0041 -179.9583 -179.8259 0.22 0.0766 179.9561 -179.6691 0.2104 -0.1201 179.4281 -178.9127 0.6355 0.1331 -179.6384 179.2866 -0.4849 0.0587 -179.9053 -179.9874 0.0485 -0.0946 179.8694 -179.9732 -0.0092 179.546 -0.7278 -0.0026 179.7237 -179.5523 0.7213 0.2197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 662 A 638 A 638 1017 662 88 88 2097.9083016596 41 41 41 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 -0.0507115375 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.569687 0.000000 9.415905 1.363397 0.000000 9.266947 2.193888 2.262227 0.000000 5.076927 3.570643 4.576384 4.378747 0.000000 6.812864 2.536804 3.336228 4.444140 2.622920 0.000000 6.791515 3.839110 4.689797 5.865026 3.482084 1.564525 0.000000 8.101903 1.453232 2.468092 3.605871 3.379367 1.566835 2.503662 0.000000 7.205604 3.066527 3.241816 4.756479 3.501465 1.534678 2.575448 2.558164 0.000000 6.066905 5.145922 5.861865 7.060576 4.032256 2.634759 1.538522 3.931263 3.057892 0.000000 4.557866 5.646376 6.451253 7.263308 3.485549 3.192154 2.558179 4.638396 3.649761 1.510610 0.000000 5.726672 2.911281 3.889458 4.245545 1.154584 1.469915 2.476145 2.433175 2.477304 3.207329 3.059845 0.000000 8.356076 3.744039 3.605627 5.554302 4.856363 2.527590 3.059772 3.137367 1.400256 3.454242 4.433431 3.773918 0.000000 6.759513 3.692941 3.677072 4.826805 3.498401 2.567652 3.713412 3.614348 1.395584 3.877598 4.006738 2.816655 2.407117 0.000000 4.026310 6.010227 6.629419 7.384970 3.643621 3.703806 3.557873 5.255935 3.691419 2.532887 1.397569 3.387104 4.559791 3.554050 0.000000 4.025117 6.190343 7.191143 7.687295 3.584270 3.943664 3.211553 5.179742 4.758816 2.526656 1.400016 3.484528 5.636057 5.128935 2.403514 0.000000 9.016864 4.772231 4.299320 6.296584 5.892681 3.818290 4.374820 4.421923 2.425115 4.485595 5.349560 4.900915 1.391871 2.781894 5.187557 6.660047 0.000000 7.563059 4.734568 4.360788 5.666656 4.837953 3.848103 4.857881 4.775149 2.424916 4.822263 5.004592 4.211422 2.782207 1.395859 4.332398 6.239920 2.408255 0.000000 8.484985 1.345611 2.211562 1.326010 3.438632 3.417181 4.722261 2.516660 4.081426 5.990535 6.221238 3.212507 4.966946 4.410703 6.524148 6.555007 5.944600 5.490564 0.000000 8.663224 5.200468 4.642022 6.351841 5.891265 4.342216 5.131577 5.109834 2.807996 5.083953 5.601464 5.082814 2.417767 2.417781 5.093629 6.929794 1.396183 1.392516 6.176947 0.000000 2.732698 6.816833 7.479772 7.893203 3.883253 4.734962 4.732893 6.226101 4.797577 3.819786 2.433260 4.033413 5.805910 4.388267 1.394470 2.788415 6.368945 5.111836 7.099052 6.067836 0.000000 2.734167 6.976253 7.985266 8.178569 3.826573 4.925013 4.473667 6.159485 5.666499 3.813629 2.433250 4.115242 6.690866 5.749480 2.788655 1.391776 7.626168 6.818119 7.126576 7.687466 2.427753 0.000000 9.761814 2.094751 1.320509 1.363107 4.918925 4.326481 5.773273 3.496650 4.266009 6.923619 7.321302 4.510541 4.793297 4.370812 7.384127 7.967206 5.350566 4.976528 2.099494 5.438636 8.055289 8.596957 0.000000 1.770598 7.242041 8.095822 8.257938 3.950245 5.239527 5.083191 6.605292 5.659502 4.296707 2.787302 4.336874 6.740280 5.411495 2.394929 2.394890 7.478493 6.309515 7.364104 7.292340 1.389213 1.392072 8.618194 0.000000 6.672754 4.069624 5.140862 5.988921 3.391210 2.166677 1.093059 2.738921 3.493162 2.170362 2.818599 2.611180 4.094513 4.540552 4.006504 2.963837 5.437525 5.784409 4.733252 6.164781 4.990249 4.188641 6.118370 5.040783 0.000000 7.848692 3.994427 4.690284 6.155596 4.448038 2.152779 1.092275 2.585762 2.879028 2.150543 3.475970 3.378235 2.866284 4.202021 4.450465 4.166617 4.173993 5.186202 5.058717 5.180678 5.708710 5.485829 5.896395 6.119972 1.756213 0.000000 8.095453 2.063979 3.292684 3.932936 3.422118 2.183173 2.667042 1.089664 3.492151 4.174504 4.795567 2.673662 4.110483 4.516952 5.606407 5.048854 5.443486 5.759811 2.677941 6.153402 6.489420 6.007558 4.129764 6.644182 2.449130 2.806558 0.000000 8.939480 2.069100 2.608474 4.225323 4.402739 2.173888 2.732957 1.087801 2.769575 4.126897 5.120410 3.374440 2.823288 4.004019 5.781943 5.781585 4.069080 4.964448 3.310439 4.997018 6.891487 6.889183 3.824915 7.360825 3.133624 2.361408 1.771073 0.000000 6.539062 5.951111 6.706752 7.945618 4.923981 3.532643 2.129241 4.622503 4.042404 1.094172 2.140147 4.144950 4.218262 4.942924 3.299707 2.760047 5.219045 5.823502 6.815650 5.947361 4.493658 4.107634 7.818246 4.793983 2.461325 2.407140 4.711589 4.686912 0.000000 6.529010 5.328813 5.803526 7.235676 4.566142 2.892548 2.165537 4.222231 2.737138 1.091723 2.141243 3.665704 2.845049 3.477630 2.621181 3.410711 3.645255 4.160411 6.297054 4.236197 4.012013 4.570498 6.908498 4.786527 3.068380 2.474364 4.702638 4.261887 1.756695 0.000000 8.896418 3.873490 3.856936 5.884619 5.290190 2.715949 2.844912 3.009743 2.158904 3.434630 4.675760 4.145482 1.083713 3.393870 5.086679 5.772503 2.141320 3.865838 5.179258 3.393989 6.401942 6.962633 5.148415 7.210265 3.817061 2.278766 3.853133 2.390056 3.974359 2.957816 0.000000 6.000894 3.793377 3.983643 4.607602 2.784763 2.786494 4.001412 3.854778 2.155757 4.162248 3.925452 2.438173 3.395030 1.083163 3.356695 4.853529 3.864937 2.142546 4.193814 3.391711 3.890731 5.248176 4.435175 4.808317 4.633495 4.697660 4.600851 4.489618 5.256419 3.983236 4.299116 0.000000 4.874848 5.946631 6.352387 7.334246 4.107100 3.713620 3.742872 5.269771 3.257228 2.736421 2.150775 3.673292 3.957643 2.972382 1.083941 3.388792 4.353720 3.484033 6.591880 4.150276 2.142321 3.872531 7.145641 3.375181 4.436192 4.475799 5.811921 5.670094 3.580781 2.378365 4.614946 3.010916 0.000000 4.874446 6.272273 7.366690 7.874410 4.018316 4.134421 3.136544 5.137346 5.170311 2.725733 2.153842 3.837300 5.938314 5.768040 3.389319 1.084841 7.078313 6.939505 6.651611 7.526173 3.873226 2.140400 8.192111 3.376370 2.593321 3.959379 4.818566 5.672547 2.640707 3.761650 5.882316 5.570913 4.289471 0.000000 9.967333 5.520514 4.957689 7.083490 6.901625 4.672528 5.034382 5.119512 3.403153 5.121927 6.136315 5.867865 2.145196 3.866014 6.053304 7.450645 1.084152 3.393454 6.757852 2.155460 7.282965 8.489394 6.042321 8.394444 6.095770 4.630923 6.110297 4.570127 5.696338 4.231035 2.456158 4.949080 5.203886 7.795062 0.000000 7.505188 5.460984 5.051789 6.059869 5.236714 4.714126 5.768669 5.655515 3.401669 5.639384 5.591164 4.817212 3.866277 2.148066 4.701660 6.768705 3.394561 1.084112 6.032427 2.153026 5.223171 7.156824 5.441846 6.457006 6.638750 6.190562 6.605409 5.941020 6.658001 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4.695592 6.941970 4.008929 2.474140 4.955922 7.505152 4.929722 7.504911 6.671905 0.000000 2.871777 7.601465 8.700707 8.713456 4.402795 5.707522 5.205879 6.796179 6.596036 4.681721 3.415533 4.824393 7.635891 6.722798 3.871414 2.156521 8.632238 7.839133 7.630305 8.728137 3.406828 1.082769 9.256094 2.154656 4.728538 6.191138 6.492162 7.560429 4.839349 5.527093 7.841875 6.169730 4.955280 2.472681 9.489777 8.168088 7.028775 9.643942 4.298951 0.000000 10.546001 3.135102 2.098931 2.153992 5.853161 5.247308 6.703537 4.485575 4.958032 7.785563 8.194277 5.465769 5.339645 4.908090 8.148024 8.915101 5.653938 5.248416 3.140892 5.615020 8.801333 9.521622 1.078775 9.448952 7.123408 6.776101 5.172471 4.687400 8.698477 7.664993 5.752532 5.027591 7.810749 9.189624 6.262721 5.597788 4.169578 6.200468 8.993864 10.214068 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3529870 0.1421365 0.1270375 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= 638 RedAO= T EigKep= 1.38D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.61D-07 NBFU= 635 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= 652 652 652 652 652 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77853278264 -1413.77853278 1 1.408474430417e+03 -7.504026961081e+03 2.583907737074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12653 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.73D+02 4.56D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 5.18D+01 1.18D+00. 123 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 5.57D-01 5.94D-02. 123 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 2.30D-03 3.02D-03. 123 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 6.38D-06 1.83D-04. 121 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 1.51D-08 9.46D-06. 44 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 2.50D-11 3.86D-07. 3 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 3.36D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 783 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.672 -68.550 360.449 -21.934 -1.725 376.321 354.657 -82.034 387.952 -28.948 2.508 412.086 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66891.700S Tue Jul 13 16:34:50 2021 -7.68851127e-01 2.12082165e+00 3.09214284e+00 3.42671927e+02 -6.85495225e+01 3.60449127e+02 -2.19338422e+01 -1.72519535e+00 3.76321380e+02 -9.7245 -0.0010 -0.0008 0.0018 5.5291 8.0734 25.7545 27.4474 31.4767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 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AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF17/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenbuconazole CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2097.9083016596 41 41 41 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 -0.0507115375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.569687 0.000000 9.415905 1.363397 0.000000 9.266947 2.193888 2.262227 0.000000 5.076927 3.570643 4.576384 4.378747 0.000000 6.812864 2.536804 3.336228 4.444140 2.622920 0.000000 6.791515 3.839110 4.689797 5.865026 3.482084 1.564525 0.000000 8.101903 1.453232 2.468092 3.605871 3.379367 1.566835 2.503662 0.000000 7.205604 3.066527 3.241816 4.756479 3.501465 1.534678 2.575448 2.558164 0.000000 6.066905 5.145922 5.861865 7.060576 4.032256 2.634759 1.538522 3.931263 3.057892 0.000000 4.557866 5.646376 6.451253 7.263308 3.485549 3.192154 2.558179 4.638396 3.649761 1.510610 0.000000 5.726672 2.911281 3.889458 4.245545 1.154584 1.469915 2.476145 2.433175 2.477304 3.207329 3.059845 0.000000 8.356076 3.744039 3.605627 5.554302 4.856363 2.527590 3.059772 3.137367 1.400256 3.454242 4.433431 3.773918 0.000000 6.759513 3.692941 3.677072 4.826805 3.498401 2.567652 3.713412 3.614348 1.395584 3.877598 4.006738 2.816655 2.407117 0.000000 4.026310 6.010227 6.629419 7.384970 3.643621 3.703806 3.557873 5.255935 3.691419 2.532887 1.397569 3.387104 4.559791 3.554050 0.000000 4.025117 6.190343 7.191143 7.687295 3.584270 3.943664 3.211553 5.179742 4.758816 2.526656 1.400016 3.484528 5.636057 5.128935 2.403514 0.000000 9.016864 4.772231 4.299320 6.296584 5.892681 3.818290 4.374820 4.421923 2.425115 4.485595 5.349560 4.900915 1.391871 2.781894 5.187557 6.660047 0.000000 7.563059 4.734568 4.360788 5.666656 4.837953 3.848103 4.857881 4.775149 2.424916 4.822263 5.004592 4.211422 2.782207 1.395859 4.332398 6.239920 2.408255 0.000000 8.484985 1.345611 2.211562 1.326010 3.438632 3.417181 4.722261 2.516660 4.081426 5.990535 6.221238 3.212507 4.966946 4.410703 6.524148 6.555007 5.944600 5.490564 0.000000 8.663224 5.200468 4.642022 6.351841 5.891265 4.342216 5.131577 5.109834 2.807996 5.083953 5.601464 5.082814 2.417767 2.417781 5.093629 6.929794 1.396183 1.392516 6.176947 0.000000 2.732698 6.816833 7.479772 7.893203 3.883253 4.734962 4.732893 6.226101 4.797577 3.819786 2.433260 4.033413 5.805910 4.388267 1.394470 2.788415 6.368945 5.111836 7.099052 6.067836 0.000000 2.734167 6.976253 7.985266 8.178569 3.826573 4.925013 4.473667 6.159485 5.666499 3.813629 2.433250 4.115242 6.690866 5.749480 2.788655 1.391776 7.626168 6.818119 7.126576 7.687466 2.427753 0.000000 9.761814 2.094751 1.320509 1.363107 4.918925 4.326481 5.773273 3.496650 4.266009 6.923619 7.321302 4.510541 4.793297 4.370812 7.384127 7.967206 5.350566 4.976528 2.099494 5.438636 8.055289 8.596957 0.000000 1.770598 7.242041 8.095822 8.257938 3.950245 5.239527 5.083191 6.605292 5.659502 4.296707 2.787302 4.336874 6.740280 5.411495 2.394929 2.394890 7.478493 6.309515 7.364104 7.292340 1.389213 1.392072 8.618194 0.000000 6.672754 4.069624 5.140862 5.988921 3.391210 2.166677 1.093059 2.738921 3.493162 2.170362 2.818599 2.611180 4.094513 4.540552 4.006504 2.963837 5.437525 5.784409 4.733252 6.164781 4.990249 4.188641 6.118370 5.040783 0.000000 7.848692 3.994427 4.690284 6.155596 4.448038 2.152779 1.092275 2.585762 2.879028 2.150543 3.475970 3.378235 2.866284 4.202021 4.450465 4.166617 4.173993 5.186202 5.058717 5.180678 5.708710 5.485829 5.896395 6.119972 1.756213 0.000000 8.095453 2.063979 3.292684 3.932936 3.422118 2.183173 2.667042 1.089664 3.492151 4.174504 4.795567 2.673662 4.110483 4.516952 5.606407 5.048854 5.443486 5.759811 2.677941 6.153402 6.489420 6.007558 4.129764 6.644182 2.449130 2.806558 0.000000 8.939480 2.069100 2.608474 4.225323 4.402739 2.173888 2.732957 1.087801 2.769575 4.126897 5.120410 3.374440 2.823288 4.004019 5.781943 5.781585 4.069080 4.964448 3.310439 4.997018 6.891487 6.889183 3.824915 7.360825 3.133624 2.361408 1.771073 0.000000 6.539062 5.951111 6.706752 7.945618 4.923981 3.532643 2.129241 4.622503 4.042404 1.094172 2.140147 4.144950 4.218262 4.942924 3.299707 2.760047 5.219045 5.823502 6.815650 5.947361 4.493658 4.107634 7.818246 4.793983 2.461325 2.407140 4.711589 4.686912 0.000000 6.529010 5.328813 5.803526 7.235676 4.566142 2.892548 2.165537 4.222231 2.737138 1.091723 2.141243 3.665704 2.845049 3.477630 2.621181 3.410711 3.645255 4.160411 6.297054 4.236197 4.012013 4.570498 6.908498 4.786527 3.068380 2.474364 4.702638 4.261887 1.756695 0.000000 8.896418 3.873490 3.856936 5.884619 5.290190 2.715949 2.844912 3.009743 2.158904 3.434630 4.675760 4.145482 1.083713 3.393870 5.086679 5.772503 2.141320 3.865838 5.179258 3.393989 6.401942 6.962633 5.148415 7.210265 3.817061 2.278766 3.853133 2.390056 3.974359 2.957816 0.000000 6.000894 3.793377 3.983643 4.607602 2.784763 2.786494 4.001412 3.854778 2.155757 4.162248 3.925452 2.438173 3.395030 1.083163 3.356695 4.853529 3.864937 2.142546 4.193814 3.391711 3.890731 5.248176 4.435175 4.808317 4.633495 4.697660 4.600851 4.489618 5.256419 3.983236 4.299116 0.000000 4.874848 5.946631 6.352387 7.334246 4.107100 3.713620 3.742872 5.269771 3.257228 2.736421 2.150775 3.673292 3.957643 2.972382 1.083941 3.388792 4.353720 3.484033 6.591880 4.150276 2.142321 3.872531 7.145641 3.375181 4.436192 4.475799 5.811921 5.670094 3.580781 2.378365 4.614946 3.010916 0.000000 4.874446 6.272273 7.366690 7.874410 4.018316 4.134421 3.136544 5.137346 5.170311 2.725733 2.153842 3.837300 5.938314 5.768040 3.389319 1.084841 7.078313 6.939505 6.651611 7.526173 3.873226 2.140400 8.192111 3.376370 2.593321 3.959379 4.818566 5.672547 2.640707 3.761650 5.882316 5.570913 4.289471 0.000000 9.967333 5.520514 4.957689 7.083490 6.901625 4.672528 5.034382 5.119512 3.403153 5.121927 6.136315 5.867865 2.145196 3.866014 6.053304 7.450645 1.084152 3.393454 6.757852 2.155460 7.282965 8.489394 6.042321 8.394444 6.095770 4.630923 6.110297 4.570127 5.696338 4.231035 2.456158 4.949080 5.203886 7.795062 0.000000 7.505188 5.460984 5.051789 6.059869 5.236714 4.714126 5.768669 5.655515 3.401669 5.639384 5.591164 4.817212 3.866277 2.148066 4.701660 6.768705 3.394561 1.084112 6.032427 2.153026 5.223171 7.156824 5.441846 6.457006 6.638750 6.190562 6.605409 5.941020 6.658001 5.005917 4.949933 2.455893 3.861649 7.566864 4.295205 0.000000 8.045917 2.131402 3.237886 2.152795 3.095171 3.618801 4.729202 2.835987 4.583508 5.990374 6.074385 3.114569 5.583775 4.939283 6.484056 6.177236 6.673398 6.146868 1.078089 6.922982 6.944648 6.655175 3.156763 7.006386 4.504174 5.187439 2.604685 3.764407 6.751313 6.468962 5.738094 4.571200 6.727182 6.196224 7.517221 6.666707 0.000000 9.391228 6.171136 5.480801 7.170921 6.898971 5.426260 6.176842 6.155233 3.892096 6.035391 6.523683 6.136856 3.400454 3.401735 5.908740 7.875897 2.156146 2.153773 7.119300 1.084101 6.808832 8.586498 6.181055 8.096643 7.223633 6.181840 7.210883 5.989193 6.850235 5.117774 4.287567 4.286420 4.898106 8.508887 2.486893 2.486035 7.908877 0.000000 2.871443 7.337387 7.861486 8.230545 4.486836 5.412326 5.594897 6.899684 5.232222 4.689258 3.414667 4.697390 6.220192 4.553213 2.158166 3.871122 6.582289 5.037726 7.581165 6.058097 1.082713 3.407602 8.345107 2.152608 5.946734 6.536055 7.264147 7.561104 5.412013 4.695592 6.941970 4.008929 2.474140 4.955922 7.505152 4.929722 7.504911 6.671905 0.000000 2.871777 7.601465 8.700707 8.713456 4.402795 5.707522 5.205879 6.796179 6.596036 4.681721 3.415533 4.824393 7.635891 6.722798 3.871414 2.156521 8.632238 7.839133 7.630305 8.728137 3.406828 1.082769 9.256094 2.154656 4.728538 6.191138 6.492162 7.560429 4.839349 5.527093 7.841875 6.169730 4.955280 2.472681 9.489777 8.168088 7.028775 9.643942 4.298951 0.000000 10.546001 3.135102 2.098931 2.153992 5.853161 5.247308 6.703537 4.485575 4.958032 7.785563 8.194277 5.465769 5.339645 4.908090 8.148024 8.915101 5.653938 5.248416 3.140892 5.615020 8.801333 9.521622 1.078775 9.448952 7.123408 6.776101 5.172471 4.687400 8.698477 7.664993 5.752532 5.027591 7.810749 9.189624 6.262721 5.597788 4.169578 6.200468 8.993864 10.214068 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3529870 0.1421365 0.1270375 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= 638 RedAO= T EigKep= 1.38D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.61D-07 NBFU= 635 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= 652 652 652 652 652 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77853278266 -1413.77853278261 0.000000000056 -1413.77853278 2 1.408474430339e+03 -7.504026960868e+03 2.583907736938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. PT931.900S Tue Jul 13 16:35:52 2021 GINC-CIBELES2-154 PAULAPLA 13-Jul-2021 0 Wavefunction fenbuconazole CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7785328 RMSD=3.624e-09 Dipole=-0.8798497,-0.6013177,3.6762274 Quadrupole=-13.5422799,16.3482166,-2.8059367,13.1198196,-7.5672743,-4.0190614 PG=C01 [X(C19H17Cl1N4)] 0 4.8967776206 -1.8126421013 -1.9772126503 0 -3.3644896929 0.058602408 -0.6774275984 0 -3.8671483762 1.319285051 -0.5475605892 0 -4.0154035585 0.6233675247 -2.6949750334 0 -0.1124266132 -1.0580827619 -1.640023969 0 -1.2264332297 -0.3480385271 0.6259274844 0 -0.7378483013 -1.2873610057 1.7777510008 0 -2.7511517846 -0.6522231197 0.4318186697 0 -0.9941155243 1.1354830791 0.9428326782 0 0.6803867225 -1.0251492047 2.3133859593 0 1.7720566956 -1.2203883281 1.2876764851 0 -0.5625888105 -0.7303993778 -0.6285685952 0 -1.4916590859 1.6553960762 2.1440233969 0 -0.3048919441 1.9845530632 0.07582355 0 2.4685874036 -0.1303519212 0.7586540412 0 2.0729741573 -2.5005811058 0.8074675898 0 -1.3019371731 2.9956779894 2.4679903034 0 -0.114714165 3.3290067486 0.3993950324 0 -3.4577790147 -0.330709336 -1.9621074315 0 -0.6111029963 3.8394343625 1.596124509 0 3.4287387417 -0.2997860385 -0.2383148615 0 3.0271767019 -2.6935523729 -0.1871681836 0 -4.2442016345 1.6073826283 -1.7798650033 0 3.6890338238 -1.582830905 -0.7030233168 0 -0.8196460284 -2.3195074237 1.427378192 0 -1.4455225724 -1.1736922097 2.6019719638 0 -2.8843293297 -1.7191367887 0.2548262691 0 -3.2783806001 -0.3785994858 1.3431204626 0 0.8353355106 -1.7170494306 3.1467385258 0 0.7373756174 -0.014946498 2.7233872154 0 -2.0328107856 1.0160800783 2.8316736302 0 0.094015023 1.6065057318 -0.8575553931 0 2.2477852515 0.869852436 1.1132890932 0 1.5451184275 -3.3606673698 1.2055889972 0 -1.6935882159 3.3807230025 3.4027287099 0 0.424023854 3.9723121273 -0.2870581359 0 -3.1259890473 -1.2977613278 -2.3041635773 0 -0.4622959439 4.8829120531 1.8496719252 0 3.9562014914 0.5524225785 -0.6479386018 0 3.2490035939 -3.6869712819 -0.5563568589 0 -4.7035931195 2.5518291522 -2.0263115848 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF17/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fenbuconazole CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2097.9083016596 41 41 41 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 -0.0507115375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.569687 0.000000 9.415905 1.363397 0.000000 9.266947 2.193888 2.262227 0.000000 5.076927 3.570643 4.576384 4.378747 0.000000 6.812864 2.536804 3.336228 4.444140 2.622920 0.000000 6.791515 3.839110 4.689797 5.865026 3.482084 1.564525 0.000000 8.101903 1.453232 2.468092 3.605871 3.379367 1.566835 2.503662 0.000000 7.205604 3.066527 3.241816 4.756479 3.501465 1.534678 2.575448 2.558164 0.000000 6.066905 5.145922 5.861865 7.060576 4.032256 2.634759 1.538522 3.931263 3.057892 0.000000 4.557866 5.646376 6.451253 7.263308 3.485549 3.192154 2.558179 4.638396 3.649761 1.510610 0.000000 5.726672 2.911281 3.889458 4.245545 1.154584 1.469915 2.476145 2.433175 2.477304 3.207329 3.059845 0.000000 8.356076 3.744039 3.605627 5.554302 4.856363 2.527590 3.059772 3.137367 1.400256 3.454242 4.433431 3.773918 0.000000 6.759513 3.692941 3.677072 4.826805 3.498401 2.567652 3.713412 3.614348 1.395584 3.877598 4.006738 2.816655 2.407117 0.000000 4.026310 6.010227 6.629419 7.384970 3.643621 3.703806 3.557873 5.255935 3.691419 2.532887 1.397569 3.387104 4.559791 3.554050 0.000000 4.025117 6.190343 7.191143 7.687295 3.584270 3.943664 3.211553 5.179742 4.758816 2.526656 1.400016 3.484528 5.636057 5.128935 2.403514 0.000000 9.016864 4.772231 4.299320 6.296584 5.892681 3.818290 4.374820 4.421923 2.425115 4.485595 5.349560 4.900915 1.391871 2.781894 5.187557 6.660047 0.000000 7.563059 4.734568 4.360788 5.666656 4.837953 3.848103 4.857881 4.775149 2.424916 4.822263 5.004592 4.211422 2.782207 1.395859 4.332398 6.239920 2.408255 0.000000 8.484985 1.345611 2.211562 1.326010 3.438632 3.417181 4.722261 2.516660 4.081426 5.990535 6.221238 3.212507 4.966946 4.410703 6.524148 6.555007 5.944600 5.490564 0.000000 8.663224 5.200468 4.642022 6.351841 5.891265 4.342216 5.131577 5.109834 2.807996 5.083953 5.601464 5.082814 2.417767 2.417781 5.093629 6.929794 1.396183 1.392516 6.176947 0.000000 2.732698 6.816833 7.479772 7.893203 3.883253 4.734962 4.732893 6.226101 4.797577 3.819786 2.433260 4.033413 5.805910 4.388267 1.394470 2.788415 6.368945 5.111836 7.099052 6.067836 0.000000 2.734167 6.976253 7.985266 8.178569 3.826573 4.925013 4.473667 6.159485 5.666499 3.813629 2.433250 4.115242 6.690866 5.749480 2.788655 1.391776 7.626168 6.818119 7.126576 7.687466 2.427753 0.000000 9.761814 2.094751 1.320509 1.363107 4.918925 4.326481 5.773273 3.496650 4.266009 6.923619 7.321302 4.510541 4.793297 4.370812 7.384127 7.967206 5.350566 4.976528 2.099494 5.438636 8.055289 8.596957 0.000000 1.770598 7.242041 8.095822 8.257938 3.950245 5.239527 5.083191 6.605292 5.659502 4.296707 2.787302 4.336874 6.740280 5.411495 2.394929 2.394890 7.478493 6.309515 7.364104 7.292340 1.389213 1.392072 8.618194 0.000000 6.672754 4.069624 5.140862 5.988921 3.391210 2.166677 1.093059 2.738921 3.493162 2.170362 2.818599 2.611180 4.094513 4.540552 4.006504 2.963837 5.437525 5.784409 4.733252 6.164781 4.990249 4.188641 6.118370 5.040783 0.000000 7.848692 3.994427 4.690284 6.155596 4.448038 2.152779 1.092275 2.585762 2.879028 2.150543 3.475970 3.378235 2.866284 4.202021 4.450465 4.166617 4.173993 5.186202 5.058717 5.180678 5.708710 5.485829 5.896395 6.119972 1.756213 0.000000 8.095453 2.063979 3.292684 3.932936 3.422118 2.183173 2.667042 1.089664 3.492151 4.174504 4.795567 2.673662 4.110483 4.516952 5.606407 5.048854 5.443486 5.759811 2.677941 6.153402 6.489420 6.007558 4.129764 6.644182 2.449130 2.806558 0.000000 8.939480 2.069100 2.608474 4.225323 4.402739 2.173888 2.732957 1.087801 2.769575 4.126897 5.120410 3.374440 2.823288 4.004019 5.781943 5.781585 4.069080 4.964448 3.310439 4.997018 6.891487 6.889183 3.824915 7.360825 3.133624 2.361408 1.771073 0.000000 6.539062 5.951111 6.706752 7.945618 4.923981 3.532643 2.129241 4.622503 4.042404 1.094172 2.140147 4.144950 4.218262 4.942924 3.299707 2.760047 5.219045 5.823502 6.815650 5.947361 4.493658 4.107634 7.818246 4.793983 2.461325 2.407140 4.711589 4.686912 0.000000 6.529010 5.328813 5.803526 7.235676 4.566142 2.892548 2.165537 4.222231 2.737138 1.091723 2.141243 3.665704 2.845049 3.477630 2.621181 3.410711 3.645255 4.160411 6.297054 4.236197 4.012013 4.570498 6.908498 4.786527 3.068380 2.474364 4.702638 4.261887 1.756695 0.000000 8.896418 3.873490 3.856936 5.884619 5.290190 2.715949 2.844912 3.009743 2.158904 3.434630 4.675760 4.145482 1.083713 3.393870 5.086679 5.772503 2.141320 3.865838 5.179258 3.393989 6.401942 6.962633 5.148415 7.210265 3.817061 2.278766 3.853133 2.390056 3.974359 2.957816 0.000000 6.000894 3.793377 3.983643 4.607602 2.784763 2.786494 4.001412 3.854778 2.155757 4.162248 3.925452 2.438173 3.395030 1.083163 3.356695 4.853529 3.864937 2.142546 4.193814 3.391711 3.890731 5.248176 4.435175 4.808317 4.633495 4.697660 4.600851 4.489618 5.256419 3.983236 4.299116 0.000000 4.874848 5.946631 6.352387 7.334246 4.107100 3.713620 3.742872 5.269771 3.257228 2.736421 2.150775 3.673292 3.957643 2.972382 1.083941 3.388792 4.353720 3.484033 6.591880 4.150276 2.142321 3.872531 7.145641 3.375181 4.436192 4.475799 5.811921 5.670094 3.580781 2.378365 4.614946 3.010916 0.000000 4.874446 6.272273 7.366690 7.874410 4.018316 4.134421 3.136544 5.137346 5.170311 2.725733 2.153842 3.837300 5.938314 5.768040 3.389319 1.084841 7.078313 6.939505 6.651611 7.526173 3.873226 2.140400 8.192111 3.376370 2.593321 3.959379 4.818566 5.672547 2.640707 3.761650 5.882316 5.570913 4.289471 0.000000 9.967333 5.520514 4.957689 7.083490 6.901625 4.672528 5.034382 5.119512 3.403153 5.121927 6.136315 5.867865 2.145196 3.866014 6.053304 7.450645 1.084152 3.393454 6.757852 2.155460 7.282965 8.489394 6.042321 8.394444 6.095770 4.630923 6.110297 4.570127 5.696338 4.231035 2.456158 4.949080 5.203886 7.795062 0.000000 7.505188 5.460984 5.051789 6.059869 5.236714 4.714126 5.768669 5.655515 3.401669 5.639384 5.591164 4.817212 3.866277 2.148066 4.701660 6.768705 3.394561 1.084112 6.032427 2.153026 5.223171 7.156824 5.441846 6.457006 6.638750 6.190562 6.605409 5.941020 6.658001 5.005917 4.949933 2.455893 3.861649 7.566864 4.295205 0.000000 8.045917 2.131402 3.237886 2.152795 3.095171 3.618801 4.729202 2.835987 4.583508 5.990374 6.074385 3.114569 5.583775 4.939283 6.484056 6.177236 6.673398 6.146868 1.078089 6.922982 6.944648 6.655175 3.156763 7.006386 4.504174 5.187439 2.604685 3.764407 6.751313 6.468962 5.738094 4.571200 6.727182 6.196224 7.517221 6.666707 0.000000 9.391228 6.171136 5.480801 7.170921 6.898971 5.426260 6.176842 6.155233 3.892096 6.035391 6.523683 6.136856 3.400454 3.401735 5.908740 7.875897 2.156146 2.153773 7.119300 1.084101 6.808832 8.586498 6.181055 8.096643 7.223633 6.181840 7.210883 5.989193 6.850235 5.117774 4.287567 4.286420 4.898106 8.508887 2.486893 2.486035 7.908877 0.000000 2.871443 7.337387 7.861486 8.230545 4.486836 5.412326 5.594897 6.899684 5.232222 4.689258 3.414667 4.697390 6.220192 4.553213 2.158166 3.871122 6.582289 5.037726 7.581165 6.058097 1.082713 3.407602 8.345107 2.152608 5.946734 6.536055 7.264147 7.561104 5.412013 4.695592 6.941970 4.008929 2.474140 4.955922 7.505152 4.929722 7.504911 6.671905 0.000000 2.871777 7.601465 8.700707 8.713456 4.402795 5.707522 5.205879 6.796179 6.596036 4.681721 3.415533 4.824393 7.635891 6.722798 3.871414 2.156521 8.632238 7.839133 7.630305 8.728137 3.406828 1.082769 9.256094 2.154656 4.728538 6.191138 6.492162 7.560429 4.839349 5.527093 7.841875 6.169730 4.955280 2.472681 9.489777 8.168088 7.028775 9.643942 4.298951 0.000000 10.546001 3.135102 2.098931 2.153992 5.853161 5.247308 6.703537 4.485575 4.958032 7.785563 8.194277 5.465769 5.339645 4.908090 8.148024 8.915101 5.653938 5.248416 3.140892 5.615020 8.801333 9.521622 1.078775 9.448952 7.123408 6.776101 5.172471 4.687400 8.698477 7.664993 5.752532 5.027591 7.810749 9.189624 6.262721 5.597788 4.169578 6.200468 8.993864 10.214068 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3529870 0.1421365 0.1270375 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= 638 RedAO= T EigKep= 1.38D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.61D-07 NBFU= 635 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= 652 652 652 652 652 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77853278266 -1413.77853278275 -0.000000000085 -1413.77853278 2 1.408474430339e+03 -7.504026960868e+03 2.583907736938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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 5.0358 246.21 0.0185 0.000 85 89 -0.12750 85 90 0.21432 85 91 0.14348 86 90 0.14218 88 89 0.49393 88 90 0.26189 88 91 -0.18391 88 92 -0.15153 -1413.59347088 2 Singlet-A 5.2331 236.92 0.0042 0.000 85 89 -0.15519 86 89 0.24660 86 91 0.30512 86 92 -0.10092 87 89 -0.25689 87 90 -0.24595 87 92 -0.29538 88 89 -0.10484 88 91 -0.15614 88 92 -0.17997 3 Singlet-A 5.3961 229.77 0.0672 0.000 86 89 0.16085 88 89 0.43234 88 90 -0.40037 88 91 0.28894 4 Singlet-A 5.5289 224.25 0.0887 0.000 85 89 -0.15107 87 89 -0.12014 88 90 0.39167 88 91 0.51831 5 Singlet-A 5.6070 221.12 0.0232 0.000 87 89 -0.37375 88 90 0.13201 88 91 -0.17832 88 92 0.52587 6 Singlet-A 5.6530 219.32 0.0211 0.000 85 90 -0.10533 86 89 0.21091 87 89 0.46685 87 90 -0.19584 87 92 -0.20627 88 90 0.16757 88 92 0.29239 7 Singlet-A 5.7738 214.73 0.0147 0.000 86 89 0.27193 86 90 0.18378 86 91 -0.10618 87 90 0.19659 87 91 0.53366 88 93 0.13211 8 Singlet-A 5.7817 214.44 0.0289 0.000 85 89 0.11107 86 89 0.11794 86 90 -0.11868 87 90 0.53272 87 91 -0.20160 87 92 -0.28118 88 91 -0.10068 88 92 -0.11603 9 Singlet-A 5.8208 213.00 0.0080 0.000 86 89 -0.20030 86 91 0.10974 87 93 0.12024 88 93 0.39102 88 94 -0.35246 88 95 -0.31921 88 97 0.13289 10 Singlet-A 5.8465 212.06 0.0214 0.000 85 89 0.11745 86 89 -0.23375 86 91 0.16729 87 93 0.18249 88 93 0.34465 88 94 0.32499 88 95 0.28105 PT29043.500S Tue Jul 13 17:06:14 2021 GINC-CIBELES2-154 PAULAPLA 13-Jul-2021 0 Electronic spectrum fenbuconazole CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7785328 RMSD=3.626e-09 PG=C01 [X(C19H17Cl1N4)] 0 4.8967776206 -1.8126421013 -1.9772126503 0 -3.3644896929 0.058602408 -0.6774275984 0 -3.8671483762 1.319285051 -0.5475605892 0 -4.0154035585 0.6233675247 -2.6949750334 0 -0.1124266132 -1.0580827619 -1.640023969 0 -1.2264332297 -0.3480385271 0.6259274844 0 -0.7378483013 -1.2873610057 1.7777510008 0 -2.7511517846 -0.6522231197 0.4318186697 0 -0.9941155243 1.1354830791 0.9428326782 0 0.6803867225 -1.0251492047 2.3133859593 0 1.7720566956 -1.2203883281 1.2876764851 0 -0.5625888105 -0.7303993778 -0.6285685952 0 -1.4916590859 1.6553960762 2.1440233969 0 -0.3048919441 1.9845530632 0.07582355 0 2.4685874036 -0.1303519212 0.7586540412 0 2.0729741573 -2.5005811058 0.8074675898 0 -1.3019371731 2.9956779894 2.4679903034 0 -0.114714165 3.3290067486 0.3993950324 0 -3.4577790147 -0.330709336 -1.9621074315 0 -0.6111029963 3.8394343625 1.596124509 0 3.4287387417 -0.2997860385 -0.2383148615 0 3.0271767019 -2.6935523729 -0.1871681836 0 -4.2442016345 1.6073826283 -1.7798650033 0 3.6890338238 -1.582830905 -0.7030233168 0 -0.8196460284 -2.3195074237 1.427378192 0 -1.4455225724 -1.1736922097 2.6019719638 0 -2.8843293297 -1.7191367887 0.2548262691 0 -3.2783806001 -0.3785994858 1.3431204626 0 0.8353355106 -1.7170494306 3.1467385258 0 0.7373756174 -0.014946498 2.7233872154 0 -2.0328107856 1.0160800783 2.8316736302 0 0.094015023 1.6065057318 -0.8575553931 0 2.2477852515 0.869852436 1.1132890932 0 1.5451184275 -3.3606673698 1.2055889972 0 -1.6935882159 3.3807230025 3.4027287099 0 0.424023854 3.9723121273 -0.2870581359 0 -3.1259890473 -1.2977613278 -2.3041635773 0 -0.4622959439 4.8829120531 1.8496719252 0 3.9562014914 0.5524225785 -0.6479386018 0 3.2490035939 -3.6869712819 -0.5563568589 0 -4.7035931195 2.5518291522 -2.0263115848 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF17/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenbuconazole CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1241 A 1097 A 1097 1596 1241 88 88 2097.9083016596 41 41 41 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 -0.0507115375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.569687 0.000000 9.415905 1.363397 0.000000 9.266947 2.193888 2.262227 0.000000 5.076927 3.570643 4.576384 4.378747 0.000000 6.812864 2.536804 3.336228 4.444140 2.622920 0.000000 6.791515 3.839110 4.689797 5.865026 3.482084 1.564525 0.000000 8.101903 1.453232 2.468092 3.605871 3.379367 1.566835 2.503662 0.000000 7.205604 3.066527 3.241816 4.756479 3.501465 1.534678 2.575448 2.558164 0.000000 6.066905 5.145922 5.861865 7.060576 4.032256 2.634759 1.538522 3.931263 3.057892 0.000000 4.557866 5.646376 6.451253 7.263308 3.485549 3.192154 2.558179 4.638396 3.649761 1.510610 0.000000 5.726672 2.911281 3.889458 4.245545 1.154584 1.469915 2.476145 2.433175 2.477304 3.207329 3.059845 0.000000 8.356076 3.744039 3.605627 5.554302 4.856363 2.527590 3.059772 3.137367 1.400256 3.454242 4.433431 3.773918 0.000000 6.759513 3.692941 3.677072 4.826805 3.498401 2.567652 3.713412 3.614348 1.395584 3.877598 4.006738 2.816655 2.407117 0.000000 4.026310 6.010227 6.629419 7.384970 3.643621 3.703806 3.557873 5.255935 3.691419 2.532887 1.397569 3.387104 4.559791 3.554050 0.000000 4.025117 6.190343 7.191143 7.687295 3.584270 3.943664 3.211553 5.179742 4.758816 2.526656 1.400016 3.484528 5.636057 5.128935 2.403514 0.000000 9.016864 4.772231 4.299320 6.296584 5.892681 3.818290 4.374820 4.421923 2.425115 4.485595 5.349560 4.900915 1.391871 2.781894 5.187557 6.660047 0.000000 7.563059 4.734568 4.360788 5.666656 4.837953 3.848103 4.857881 4.775149 2.424916 4.822263 5.004592 4.211422 2.782207 1.395859 4.332398 6.239920 2.408255 0.000000 8.484985 1.345611 2.211562 1.326010 3.438632 3.417181 4.722261 2.516660 4.081426 5.990535 6.221238 3.212507 4.966946 4.410703 6.524148 6.555007 5.944600 5.490564 0.000000 8.663224 5.200468 4.642022 6.351841 5.891265 4.342216 5.131577 5.109834 2.807996 5.083953 5.601464 5.082814 2.417767 2.417781 5.093629 6.929794 1.396183 1.392516 6.176947 0.000000 2.732698 6.816833 7.479772 7.893203 3.883253 4.734962 4.732893 6.226101 4.797577 3.819786 2.433260 4.033413 5.805910 4.388267 1.394470 2.788415 6.368945 5.111836 7.099052 6.067836 0.000000 2.734167 6.976253 7.985266 8.178569 3.826573 4.925013 4.473667 6.159485 5.666499 3.813629 2.433250 4.115242 6.690866 5.749480 2.788655 1.391776 7.626168 6.818119 7.126576 7.687466 2.427753 0.000000 9.761814 2.094751 1.320509 1.363107 4.918925 4.326481 5.773273 3.496650 4.266009 6.923619 7.321302 4.510541 4.793297 4.370812 7.384127 7.967206 5.350566 4.976528 2.099494 5.438636 8.055289 8.596957 0.000000 1.770598 7.242041 8.095822 8.257938 3.950245 5.239527 5.083191 6.605292 5.659502 4.296707 2.787302 4.336874 6.740280 5.411495 2.394929 2.394890 7.478493 6.309515 7.364104 7.292340 1.389213 1.392072 8.618194 0.000000 6.672754 4.069624 5.140862 5.988921 3.391210 2.166677 1.093059 2.738921 3.493162 2.170362 2.818599 2.611180 4.094513 4.540552 4.006504 2.963837 5.437525 5.784409 4.733252 6.164781 4.990249 4.188641 6.118370 5.040783 0.000000 7.848692 3.994427 4.690284 6.155596 4.448038 2.152779 1.092275 2.585762 2.879028 2.150543 3.475970 3.378235 2.866284 4.202021 4.450465 4.166617 4.173993 5.186202 5.058717 5.180678 5.708710 5.485829 5.896395 6.119972 1.756213 0.000000 8.095453 2.063979 3.292684 3.932936 3.422118 2.183173 2.667042 1.089664 3.492151 4.174504 4.795567 2.673662 4.110483 4.516952 5.606407 5.048854 5.443486 5.759811 2.677941 6.153402 6.489420 6.007558 4.129764 6.644182 2.449130 2.806558 0.000000 8.939480 2.069100 2.608474 4.225323 4.402739 2.173888 2.732957 1.087801 2.769575 4.126897 5.120410 3.374440 2.823288 4.004019 5.781943 5.781585 4.069080 4.964448 3.310439 4.997018 6.891487 6.889183 3.824915 7.360825 3.133624 2.361408 1.771073 0.000000 6.539062 5.951111 6.706752 7.945618 4.923981 3.532643 2.129241 4.622503 4.042404 1.094172 2.140147 4.144950 4.218262 4.942924 3.299707 2.760047 5.219045 5.823502 6.815650 5.947361 4.493658 4.107634 7.818246 4.793983 2.461325 2.407140 4.711589 4.686912 0.000000 6.529010 5.328813 5.803526 7.235676 4.566142 2.892548 2.165537 4.222231 2.737138 1.091723 2.141243 3.665704 2.845049 3.477630 2.621181 3.410711 3.645255 4.160411 6.297054 4.236197 4.012013 4.570498 6.908498 4.786527 3.068380 2.474364 4.702638 4.261887 1.756695 0.000000 8.896418 3.873490 3.856936 5.884619 5.290190 2.715949 2.844912 3.009743 2.158904 3.434630 4.675760 4.145482 1.083713 3.393870 5.086679 5.772503 2.141320 3.865838 5.179258 3.393989 6.401942 6.962633 5.148415 7.210265 3.817061 2.278766 3.853133 2.390056 3.974359 2.957816 0.000000 6.000894 3.793377 3.983643 4.607602 2.784763 2.786494 4.001412 3.854778 2.155757 4.162248 3.925452 2.438173 3.395030 1.083163 3.356695 4.853529 3.864937 2.142546 4.193814 3.391711 3.890731 5.248176 4.435175 4.808317 4.633495 4.697660 4.600851 4.489618 5.256419 3.983236 4.299116 0.000000 4.874848 5.946631 6.352387 7.334246 4.107100 3.713620 3.742872 5.269771 3.257228 2.736421 2.150775 3.673292 3.957643 2.972382 1.083941 3.388792 4.353720 3.484033 6.591880 4.150276 2.142321 3.872531 7.145641 3.375181 4.436192 4.475799 5.811921 5.670094 3.580781 2.378365 4.614946 3.010916 0.000000 4.874446 6.272273 7.366690 7.874410 4.018316 4.134421 3.136544 5.137346 5.170311 2.725733 2.153842 3.837300 5.938314 5.768040 3.389319 1.084841 7.078313 6.939505 6.651611 7.526173 3.873226 2.140400 8.192111 3.376370 2.593321 3.959379 4.818566 5.672547 2.640707 3.761650 5.882316 5.570913 4.289471 0.000000 9.967333 5.520514 4.957689 7.083490 6.901625 4.672528 5.034382 5.119512 3.403153 5.121927 6.136315 5.867865 2.145196 3.866014 6.053304 7.450645 1.084152 3.393454 6.757852 2.155460 7.282965 8.489394 6.042321 8.394444 6.095770 4.630923 6.110297 4.570127 5.696338 4.231035 2.456158 4.949080 5.203886 7.795062 0.000000 7.505188 5.460984 5.051789 6.059869 5.236714 4.714126 5.768669 5.655515 3.401669 5.639384 5.591164 4.817212 3.866277 2.148066 4.701660 6.768705 3.394561 1.084112 6.032427 2.153026 5.223171 7.156824 5.441846 6.457006 6.638750 6.190562 6.605409 5.941020 6.658001 5.005917 4.949933 2.455893 3.861649 7.566864 4.295205 0.000000 8.045917 2.131402 3.237886 2.152795 3.095171 3.618801 4.729202 2.835987 4.583508 5.990374 6.074385 3.114569 5.583775 4.939283 6.484056 6.177236 6.673398 6.146868 1.078089 6.922982 6.944648 6.655175 3.156763 7.006386 4.504174 5.187439 2.604685 3.764407 6.751313 6.468962 5.738094 4.571200 6.727182 6.196224 7.517221 6.666707 0.000000 9.391228 6.171136 5.480801 7.170921 6.898971 5.426260 6.176842 6.155233 3.892096 6.035391 6.523683 6.136856 3.400454 3.401735 5.908740 7.875897 2.156146 2.153773 7.119300 1.084101 6.808832 8.586498 6.181055 8.096643 7.223633 6.181840 7.210883 5.989193 6.850235 5.117774 4.287567 4.286420 4.898106 8.508887 2.486893 2.486035 7.908877 0.000000 2.871443 7.337387 7.861486 8.230545 4.486836 5.412326 5.594897 6.899684 5.232222 4.689258 3.414667 4.697390 6.220192 4.553213 2.158166 3.871122 6.582289 5.037726 7.581165 6.058097 1.082713 3.407602 8.345107 2.152608 5.946734 6.536055 7.264147 7.561104 5.412013 4.695592 6.941970 4.008929 2.474140 4.955922 7.505152 4.929722 7.504911 6.671905 0.000000 2.871777 7.601465 8.700707 8.713456 4.402795 5.707522 5.205879 6.796179 6.596036 4.681721 3.415533 4.824393 7.635891 6.722798 3.871414 2.156521 8.632238 7.839133 7.630305 8.728137 3.406828 1.082769 9.256094 2.154656 4.728538 6.191138 6.492162 7.560429 4.839349 5.527093 7.841875 6.169730 4.955280 2.472681 9.489777 8.168088 7.028775 9.643942 4.298951 0.000000 10.546001 3.135102 2.098931 2.153992 5.853161 5.247308 6.703537 4.485575 4.958032 7.785563 8.194277 5.465769 5.339645 4.908090 8.148024 8.915101 5.653938 5.248416 3.140892 5.615020 8.801333 9.521622 1.078775 9.448952 7.123408 6.776101 5.172471 4.687400 8.698477 7.664993 5.752532 5.027591 7.810749 9.189624 6.262721 5.597788 4.169578 6.200468 8.993864 10.214068 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3529870 0.1421365 0.1270375 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= 1097 RedAO= T EigKep= 1.08D-06 NBF= 1097 NBsUse= 1092 1.00D-06 EigRej= 9.05D-07 NBFU= 1092 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= 1223 1223 1223 1223 1223 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78334869058 -1413.84719051783 -0.063841827251 -1413.84717484752 0.000015670307 -1413.84747853754 -0.000303690021 -1413.84751515529 -0.000036617743 -1413.84752016885 -0.000005013562 -1413.84752109075 -0.000000921898 -1413.84752114059 -0.000000049839 -1413.84752114733 -0.000000006748 -1413.84752114759 -0.000000000257 -1413.84752114761 -0.000000000015 -1413.84752114737 0.000000000234 -1413.84752115 12 1.408159455345e+03 -7.504099865555e+03 2.584226628255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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. PT27048.400S Tue Jul 13 17:34:29 2021 GINC-CIBELES2-154 PAULAPLA 13-Jul-2021 0 Single Point fenbuconazole CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8475211 RMSD=4.677e-09 Dipole=-0.887718,-0.5859414,3.6688643 Quadrupole=-13.2818855,16.0603773,-2.7784918,12.9764472,-7.2536128,-4.0432933 PG=C01 [X(C19H17Cl1N4)] 0 4.8967776206 -1.8126421013 -1.9772126503 0 -3.3644896929 0.058602408 -0.6774275984 0 -3.8671483762 1.319285051 -0.5475605892 0 -4.0154035585 0.6233675247 -2.6949750334 0 -0.1124266132 -1.0580827619 -1.640023969 0 -1.2264332297 -0.3480385271 0.6259274844 0 -0.7378483013 -1.2873610057 1.7777510008 0 -2.7511517846 -0.6522231197 0.4318186697 0 -0.9941155243 1.1354830791 0.9428326782 0 0.6803867225 -1.0251492047 2.3133859593 0 1.7720566956 -1.2203883281 1.2876764851 0 -0.5625888105 -0.7303993778 -0.6285685952 0 -1.4916590859 1.6553960762 2.1440233969 0 -0.3048919441 1.9845530632 0.07582355 0 2.4685874036 -0.1303519212 0.7586540412 0 2.0729741573 -2.5005811058 0.8074675898 0 -1.3019371731 2.9956779894 2.4679903034 0 -0.114714165 3.3290067486 0.3993950324 0 -3.4577790147 -0.330709336 -1.9621074315 0 -0.6111029963 3.8394343625 1.596124509 0 3.4287387417 -0.2997860385 -0.2383148615 0 3.0271767019 -2.6935523729 -0.1871681836 0 -4.2442016345 1.6073826283 -1.7798650033 0 3.6890338238 -1.582830905 -0.7030233168 0 -0.8196460284 -2.3195074237 1.427378192 0 -1.4455225724 -1.1736922097 2.6019719638 0 -2.8843293297 -1.7191367887 0.2548262691 0 -3.2783806001 -0.3785994858 1.3431204626 0 0.8353355106 -1.7170494306 3.1467385258 0 0.7373756174 -0.014946498 2.7233872154 0 -2.0328107856 1.0160800783 2.8316736302 0 0.094015023 1.6065057318 -0.8575553931 0 2.2477852515 0.869852436 1.1132890932 0 1.5451184275 -3.3606673698 1.2055889972 0 -1.6935882159 3.3807230025 3.4027287099 0 0.424023854 3.9723121273 -0.2870581359 0 -3.1259890473 -1.2977613278 -2.3041635773 0 -0.4622959439 4.8829120531 1.8496719252 0 3.9562014914 0.5524225785 -0.6479386018 0 3.2490035939 -3.6869712819 -0.5563568589 0 -4.7035931195 2.5518291522 -2.0263115848