Gaussian 16 GINC-DEPAZ04 PAULAPLA Optimization propiconazole_RS CONF75 gas EM64L-G16RevC.01 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2645912/Gau-5824.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2645912/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF75/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 propiconazole_RS CONF75 gas 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7302 1.7238 1.3906 1.4187 1.4002 1.4123 1.3364 1.4351 1.3418 1.3105 1.3078 1.3506 1.5394 1.5242 1.521 1.5125 1.1001 1.097 1.0908 1.5236 1.094 1.0954 1.089 1.0891 1.394 1.3907 1.5215 1.0944 1.0918 1.3864 1.3841 1.0807 1.0908 1.0898 1.0912 1.3837 1.0806 1.3834 1.0807 1.0789 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 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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.4487 109.1782 122.2322 109.6545 127.8493 102.616 102.5449 107.3322 107.4397 111.3517 110.9707 109.752 109.9512 101.7243 109.8614 109.7093 114.7794 110.297 110.1275 103.6596 111.0828 108.9991 111.5518 112.9816 108.5043 113.8211 108.6193 107.9365 109.9752 109.4471 106.7862 111.3028 108.7015 108.5758 109.6279 110.5261 108.0255 123.2722 119.4567 117.2551 112.1674 109.5452 109.3914 109.6246 109.4952 106.4524 121.8985 116.4452 121.6527 122.1694 118.9311 118.8993 111.1382 111.4284 111.4757 107.5131 107.5377 107.5437 119.303 120.1203 120.5767 118.9919 120.4837 120.5244 110.2325 122.9969 126.7705 119.3357 120.0417 120.6219 114.9474 121.8043 123.2464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -15.111 -134.5184 105.0291 26.9051 148.917 -89.8816 -4.7577 112.3614 -125.9101 20.8871 -99.0367 141.4595 175.1996 0.6729 -88.7989 32.041 149.3253 84.6693 -154.4909 -37.2065 -0.6712 179.4068 -174.8066 5.2714 -0.4826 179.0318 0.3442 -179.7374 0.0979 -179.4087 68.0698 -52.2249 -171.1933 -48.9835 -169.2782 71.7534 -170.5954 69.1099 -49.8585 -167.7747 13.722 -49.074 132.4227 73.2624 -105.2408 -28.5115 91.0922 -146.35 -147.0647 -27.461 95.0968 87.8475 -152.5488 -29.991 65.0556 -57.8184 -173.2464 178.9291 56.0551 -59.3729 -55.8943 -178.7684 65.8036 179.0553 57.0852 -59.2465 -58.8158 179.214 62.8824 58.1987 -63.7714 179.8969 -0.0606 -179.3449 178.4734 -0.8109 179.4402 -0.7138 0.8479 -179.3061 60.2341 -179.8763 -59.7186 -177.8411 -57.9514 62.2062 -61.4047 58.4849 178.6426 -179.079 0.9421 0.2423 -179.7366 -0.3102 179.7187 179.8438 -0.1273 -179.9652 0.3301 0.0136 -179.6911 179.9993 -0.298 -0.0295 179.6731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2158.9620727450 39 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= 602 RedAO= T EigKep= 1.84D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.36D-07 NBFU= 599 Berny optimization. local minimum Step number 15 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00300 0.00438 0.00482 0.00504 0.00590 0.01019 0.01284 0.01573 0.01869 0.02207 0.02256 0.02273 0.02286 0.02303 0.02305 0.02309 0.02602 0.02632 0.03632 0.03639 0.03688 0.04028 0.04359 0.04498 0.04755 0.04894 0.04931 0.05226 0.05479 0.05546 0.05598 0.05848 0.06867 0.07233 0.08296 0.08367 0.08494 0.09135 0.09742 0.10265 0.11118 0.11244 0.12192 0.12275 0.12711 0.14849 0.15749 0.15844 0.15974 0.16000 0.16002 0.16009 0.16026 0.16057 0.16253 0.19534 0.20627 0.21358 0.21902 0.22328 0.22512 0.23618 0.24077 0.24789 0.24977 0.25042 0.26180 0.27146 0.28487 0.29451 0.30073 0.30487 0.31005 0.32447 0.32793 0.33682 0.34062 0.34223 0.34324 0.34384 0.34612 0.34677 0.34696 0.34750 0.34829 0.34876 0.35197 0.35553 0.35910 0.35937 0.36033 0.36132 0.36959 0.38457 0.39888 0.40041 0.40730 0.41394 0.43795 0.45475 0.46878 0.48026 0.48366 0.48449 0.51214 0.53183 0.53958 0.58937 0.64772 0.67462 -3.85470590e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 3.32888 3.31629 2.66409 2.72171 2.69347 2.70862 2.56934 2.73648 2.55652 2.49837 2.49508 2.57739 2.92339 2.89706 2.88033 2.86636 2.07732 2.07053 2.06039 2.89488 2.06948 2.07368 2.05783 2.05676 2.64840 2.64151 2.89228 2.07316 2.06752 2.63211 2.62751 2.04459 2.06785 2.06582 2.06894 2.62588 2.04290 2.62566 2.04461 2.03818 2.03961 1.90007 1.89126 2.13065 1.91087 2.23604 1.78824 1.79210 1.86802 1.86695 1.94465 1.93804 1.91225 1.93277 1.77034 1.90437 1.89886 2.02050 1.92311 1.93683 1.80484 1.92555 1.88596 1.94224 1.98424 1.91712 1.97658 1.88473 1.88871 1.91800 1.91813 1.87457 1.94564 1.89091 1.89643 1.89972 1.91909 1.91168 2.16332 2.07212 2.04764 1.96310 1.90740 1.89608 1.91535 1.91733 1.86171 2.13336 2.02670 2.12312 2.13258 2.06000 2.09061 1.93599 1.94378 1.94112 1.88033 1.87911 1.88074 2.07814 2.09870 2.10634 2.07243 2.10964 2.10111 1.92586 2.13989 2.21735 2.07899 2.09185 2.11235 2.00766 2.12379 2.15169 -0.26886 -2.34723 1.82133 0.51404 2.65463 -1.51316 -0.11676 1.91506 -2.22764 0.42646 -1.65210 2.53495 3.04543 0.00905 -1.59887 0.49107 2.56673 1.41655 -2.77669 -0.70103 -0.00808 3.12016 -3.03633 0.09191 -0.00744 3.12491 0.00326 -3.12425 0.00284 -3.12935 1.16599 -0.91873 -3.01285 -0.86649 -2.95121 1.23786 -2.99507 1.20340 -0.89072 -2.96780 0.19005 -0.90399 2.25386 1.23964 -1.88570 -0.56274 1.50427 -2.60319 -2.62119 -0.55418 1.62154 1.44658 -2.76960 -0.59388 1.11920 -1.00885 -3.03294 3.10175 0.97370 -1.05039 -0.97292 -3.10097 1.15813 -3.13403 1.01732 -1.00764 -1.02470 3.12666 1.10169 1.03461 -1.09723 -3.12219 -0.00071 -3.14019 3.12484 -0.01464 3.13982 -0.00517 0.01341 -3.13158 1.04580 3.13997 -1.04506 -3.11006 -1.01589 1.08227 -1.06848 1.02569 3.12384 -3.13347 0.00895 0.00613 -3.13463 -0.00361 3.13777 3.14144 -0.00037 -3.14026 0.00430 0.00050 -3.13813 3.13904 -0.00554 -0.00235 3.13626 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00007 0.00009 0.00009 0.00009 0.00010 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 0.00002 -0.00006 -0.00000 0.00004 0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00004 -0.00000 0.00005 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 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0.00002 0.00003 0.00001 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 3.32891 3.31631 2.66404 2.72171 2.69350 2.70863 2.56937 2.73647 2.55652 2.49837 2.49509 2.57741 2.92338 2.89708 2.88033 2.86636 2.07733 2.07054 2.06040 2.89487 2.06949 2.07368 2.05784 2.05677 2.64838 2.64153 2.89228 2.07317 2.06752 2.63213 2.62751 2.04460 2.06785 2.06583 2.06894 2.62588 2.04290 2.62567 2.04461 2.03818 2.03961 1.90005 1.89127 2.13061 1.91087 2.23609 1.78824 1.79209 1.86802 1.86696 1.94467 1.93801 1.91225 1.93277 1.77033 1.90437 1.89886 2.02051 1.92313 1.93681 1.80487 1.92553 1.88598 1.94223 1.98426 1.91710 1.97658 1.88472 1.88871 1.91801 1.91814 1.87455 1.94563 1.89089 1.89648 1.89973 1.91910 1.91164 2.16333 2.07211 2.04764 1.96310 1.90740 1.89610 1.91535 1.91732 1.86170 2.13335 2.02670 2.12313 2.13258 2.06000 2.09060 1.93599 1.94378 1.94112 1.88033 1.87910 1.88073 2.07814 2.09869 2.10635 2.07243 2.10964 2.10112 1.92587 2.13990 2.21733 2.07899 2.09184 2.11235 2.00767 2.12379 2.15168 -0.26920 -2.34755 1.82100 0.51422 2.65481 -1.51300 -0.11638 1.91543 -2.22728 0.42619 -1.65236 2.53472 3.04552 0.00910 -1.59929 0.49064 2.56627 1.41616 -2.77709 -0.70146 -0.00814 3.12015 -3.03641 0.09187 -0.00747 3.12490 0.00329 -3.12426 0.00284 -3.12937 1.16594 -0.91876 -3.01283 -0.86652 -2.95122 1.23789 -2.99508 1.20340 -0.89067 -2.96776 0.19008 -0.90393 2.25391 1.23965 -1.88569 -0.56268 1.50431 -2.60318 -2.62112 -0.55413 1.62157 1.44664 -2.76955 -0.59386 1.11929 -1.00877 -3.03283 3.10183 0.97377 -1.05029 -0.97281 -3.10087 1.15825 -3.13397 1.01739 -1.00758 -1.02463 3.12673 1.10176 1.03466 -1.09717 -3.12213 -0.00074 -3.14021 3.12482 -0.01466 3.13984 -0.00514 0.01342 -3.13156 1.04584 3.14001 -1.04502 -3.11002 -1.01585 1.08230 -1.06845 1.02572 3.12387 -3.13346 0.00896 0.00614 -3.13463 -0.00361 3.13776 3.14143 -0.00038 -3.14025 0.00431 0.00051 -3.13812 3.13903 -0.00555 -0.00235 3.13626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001785 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.162936e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7616 1.7549 1.4098 1.4403 1.4253 1.4333 1.3596 1.4481 1.3529 1.3221 1.3203 1.3639 1.547 1.5331 1.5242 1.5168 1.0993 1.0957 1.0903 1.5319 1.0951 1.0973 1.089 1.0884 1.4015 1.3978 1.5305 1.0971 1.0941 1.3929 1.3904 1.082 1.0943 1.0932 1.0948 1.3896 1.0811 1.3894 1.082 1.0786 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.8662 108.3612 122.0774 109.4848 128.1155 102.4587 102.6796 107.0297 106.9683 111.4203 111.0417 109.5636 110.7395 101.4331 109.1126 108.7967 115.7663 110.1862 110.9719 103.4098 110.3259 108.0575 111.282 113.6888 109.8429 113.2494 107.9868 108.2152 109.8932 109.9008 107.4051 111.4768 108.341 108.6574 108.8459 109.9556 109.5315 123.9489 118.7235 117.3214 112.4774 109.2861 108.6376 109.7415 109.8549 106.6678 122.2323 116.1215 121.646 122.1877 118.029 119.783 110.9241 111.3702 111.2178 107.735 107.6649 107.7582 119.0689 120.2465 120.6846 118.7416 120.8735 120.3849 110.3436 122.6064 127.0449 119.1172 119.8539 121.0287 115.0306 121.6842 123.283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.3513 -179.6013 -0.207 179.781 179.991 -0.0209 -179.9236 0.2463 0.0288 -179.8014 179.8535 -0.3175 -0.1345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471101370 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326727 0.000000 4.513146 6.649370 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2.591159 4.461296 4.295124 5.917468 3.248192 1.401470 6.503787 0.000000 4.044634 4.013501 2.731693 3.546593 4.776067 5.391193 6.793252 2.522683 3.584907 4.268181 4.777121 3.503054 1.397829 4.836879 2.390889 0.000000 8.898781 10.109610 4.370904 6.130772 6.191540 5.444059 6.821291 5.755773 3.906360 5.121075 2.545981 6.390608 6.635502 1.530526 8.000415 6.323608 0.000000 2.683968 2.717303 4.861730 4.324961 5.858687 6.916290 7.730596 3.869071 5.549123 5.535898 6.992526 4.514343 2.439779 7.397257 1.392854 2.774462 8.915595 0.000000 4.542145 2.727232 4.115223 4.723262 6.055977 6.721704 8.102862 3.824035 4.864780 5.515347 6.046406 4.703285 2.440871 5.966359 2.782635 1.390420 7.428694 2.419058 0.000000 4.479631 9.006113 3.868367 3.045211 1.352852 2.214925 1.320338 3.294578 4.284728 3.404930 4.863061 2.519042 4.624173 6.054194 5.088545 5.761386 6.947519 6.462545 7.010130 0.000000 3.988015 1.754905 4.990263 5.020773 6.500309 7.375024 8.498485 4.335305 5.700783 6.038020 7.032310 5.102179 2.803387 7.152325 2.398256 2.392021 8.650197 1.389557 1.389440 7.294629 0.000000 6.330988 10.210426 4.139494 4.338121 2.090957 1.322081 1.363895 4.255523 4.511434 4.136193 4.424940 3.486011 5.727115 5.404840 6.554171 6.534545 5.891698 7.901587 7.884050 2.096199 8.474239 0.000000 5.265204 6.800001 2.074380 2.766128 4.623432 4.911480 5.826944 2.786874 1.099272 2.165168 2.168563 4.202427 3.259497 2.780859 4.368294 3.302523 4.213921 5.255573 4.400428 5.224989 5.253758 5.601795 0.000000 4.985274 8.666119 2.777797 2.084708 2.885482 3.228469 3.071687 2.869172 2.176242 1.095678 2.683166 3.435117 4.248237 4.161129 5.060528 5.102809 5.114456 6.377770 6.411766 2.783968 6.944804 3.272766 3.060252 0.000000 4.741852 7.959584 3.234556 2.052335 4.268190 4.838904 4.726845 3.184076 2.201673 1.090314 3.142311 4.314632 4.061411 4.490274 4.692039 4.828695 5.624681 5.827548 5.940261 4.199903 6.357850 5.042124 2.415971 1.788942 0.000000 6.697478 9.230383 2.615195 3.796838 3.689880 3.142954 4.155324 3.698152 2.127416 2.774792 1.095123 4.178415 4.991146 2.165111 6.219087 5.265596 2.783226 7.400500 6.609420 4.237050 7.552759 3.458695 3.054586 2.462918 3.518648 0.000000 7.120603 9.291512 3.345781 4.129957 5.036882 4.776935 5.412510 4.375524 2.132008 2.812531 1.097344 5.314786 5.413574 2.166866 6.569009 5.572944 2.788688 7.631714 6.783077 5.400252 7.709930 5.003923 2.521730 2.875302 3.020388 1.767030 0.000000 4.193516 6.750021 2.555525 3.366700 2.067650 2.570919 4.236331 2.160406 3.909937 4.115689 4.672111 1.088957 2.831570 5.107273 3.683140 3.416952 6.251939 4.763364 4.558192 3.339400 5.115256 3.807814 4.566361 4.217830 5.133733 4.388144 5.660096 0.000000 2.724228 6.580867 3.321039 2.798681 2.071217 3.275157 3.965725 2.174184 4.363131 3.967996 5.436239 1.088392 2.704737 6.221791 2.919499 3.850099 7.461900 4.140973 4.850115 2.728109 4.953538 4.133040 4.952422 4.096404 4.806536 5.195191 6.239550 1.778459 0.000000 7.583615 8.218878 3.359412 5.046512 5.941672 5.642883 7.027716 4.659944 2.777111 4.222991 2.158809 5.709003 5.165566 1.097071 6.475432 4.675325 2.163423 7.218749 5.640227 6.762546 6.844859 6.347137 2.560269 4.678179 4.590456 3.066581 2.511008 5.660472 6.678469 0.000000 7.178206 8.145222 2.625345 4.766216 4.847763 4.345949 6.106205 4.022465 2.761557 4.185143 2.148256 4.664767 4.713674 1.094083 6.112031 4.299736 2.162636 6.966621 5.426422 5.868423 6.661979 5.213243 3.074042 4.425147 4.918455 2.500259 3.060027 4.387573 5.709423 1.757590 0.000000 4.904652 4.871272 2.299979 3.782743 4.733746 5.082092 6.700209 2.671553 3.160884 4.181924 4.096674 3.635827 2.132121 3.915168 3.367590 1.081952 5.359698 3.856387 2.144382 5.824185 3.375350 6.250303 2.922816 4.942691 4.825718 4.614503 4.958343 3.390645 4.245339 3.771982 3.304602 0.000000 9.028163 10.634168 4.521426 6.253214 5.844091 4.910386 6.281315 5.857278 4.219779 5.269087 2.807688 6.241949 6.901474 2.176270 8.261962 6.725786 1.094258 9.271750 7.916011 6.567862 9.105021 5.241451 4.764870 5.049216 5.888420 2.598774 3.149240 6.072194 7.325675 3.077895 2.519582 5.785985 0.000000 9.590876 10.287345 5.029916 6.958688 6.984614 6.208988 7.762023 6.439112 4.719392 6.046641 3.499303 7.061798 7.161232 2.181039 8.547105 6.654874 1.093186 9.350948 7.637818 7.846873 8.934848 6.758863 4.891502 6.118469 6.557827 3.787310 3.792307 6.788100 8.132573 2.506463 2.510198 5.622672 1.766701 0.000000 9.355906 10.698185 4.987194 6.468855 6.781013 6.090512 7.178074 6.315110 4.229046 5.295648 2.812056 7.060596 7.222391 2.180384 8.538490 6.978675 1.094835 9.467914 8.071704 7.376983 9.246436 6.369662 4.450149 5.267547 5.611517 3.144007 2.608352 7.053409 8.107659 2.529109 3.079485 6.072715 1.767242 1.767429 0.000000 2.789260 2.859559 5.838351 5.023057 6.552504 7.698800 8.317023 4.740033 6.475291 6.294832 7.949700 5.260740 3.415749 8.430742 2.150741 3.855511 9.951273 1.081056 3.399669 7.015630 2.152375 8.616036 6.187747 7.106759 6.499548 8.332943 8.542593 5.578772 4.710507 8.249778 8.024721 4.937425 10.294475 10.412063 10.475695 0.000000 5.623810 2.871272 4.715526 5.627724 6.867249 7.390710 8.927926 4.678565 5.416116 6.267308 6.431914 5.550045 3.420000 6.099290 3.864592 2.155884 7.481375 3.398519 1.081961 7.897619 2.149874 8.591780 4.866228 7.165513 6.682644 7.059740 7.165151 5.268842 5.790915 5.664757 5.529249 2.483066 8.043647 7.538475 8.146185 4.292658 0.000000 3.821919 8.755053 4.329295 2.937826 2.136832 3.239988 2.149980 3.457679 4.672693 3.562921 5.478357 2.838813 4.581313 6.733640 4.758264 5.862140 7.736879 6.103791 7.008026 1.078560 7.094619 3.154817 5.479022 3.121173 4.169086 5.000940 5.933614 3.810893 2.682958 7.327355 6.586137 6.107974 7.451831 8.648398 8.113180 6.519019 7.974643 0.000000 7.404258 11.141656 4.869458 5.289764 3.131599 2.100424 2.154252 5.190141 5.136429 4.897895 4.741182 4.475059 6.668466 5.600299 7.570241 7.369370 5.804407 8.905349 8.731950 3.137242 9.408718 1.079314 6.234580 3.973189 5.758191 3.675102 5.243398 4.662490 5.170250 6.620304 5.461566 6.972237 5.002574 6.646060 6.245671 9.651537 9.370597 4.167506 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3545308 0.1513524 0.1175242 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2139.5493871911 39 39 39 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 -0.0468916910 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.3006440495 39 39 39 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 -0.0472224847 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.4639243068 39 39 39 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 -0.0472099787 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.5881483095 39 39 39 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 -0.0471483662 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.2098434063 39 39 39 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 -0.0471696572 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.0794925664 39 39 39 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 -0.0471291598 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.0484437688 39 39 39 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 -0.0471396471 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.0314709628 39 39 39 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 -0.0471436708 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.0160169789 39 39 39 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 -0.0471408239 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.0186284438 39 39 39 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 -0.0471395042 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.0257694657 39 39 39 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 -0.0471383228 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.0188230375 39 39 39 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 -0.0471354272 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.0063960066 39 39 39 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 -0.0471324768 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.9922277579 39 39 39 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 -0.0471299108 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= 602 RedAO= T EigKep= 1.90D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.62D-07 NBFU= 599 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= 613 612 612 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69030210388 -1816.89089674895 -0.200594645067 -1817.20297181451 -0.312075065565 -1817.22111241258 -0.018140598064 -1817.23988417174 -0.018771759160 -1817.24065392355 -0.000769751819 -1817.24074958668 -0.000095663121 -1817.24075934577 -0.000009759093 -1817.24076002654 -0.000000680769 -1817.24076011428 -0.000000087740 -1817.24076012148 -0.000000007206 -1817.24076012310 -0.000000001614 -1817.24076012335 -0.000000000249 -1817.24076012337 -0.000000000025 -1817.24076012341 -0.000000000036 -1817.24076012344 -0.000000000034 -1817.24076012 16 1.812072044147e+03 -8.594263726570e+03 2.806035959692e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -4.02314347e-01 9.72267861e-01 2.66845803e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001044917 0.014417289 0.004539839 0.014196005 -0.003690199 -0.000795940 -0.004252993 -0.008792829 -0.011410053 0.003281032 0.011227338 0.009528961 0.012410977 0.001550916 0.000426847 -0.004403674 -0.015084165 -0.011453164 -0.010670540 0.009234750 0.006144769 0.009056597 0.001427318 -0.008583345 -0.004207417 -0.004293413 0.008214010 -0.008991777 -0.002493689 0.008484856 -0.002210421 0.000434626 0.000996734 0.005855379 0.001733041 -0.006288603 -0.000022183 -0.000926866 -0.000282182 0.001635333 -0.001216963 -0.001182775 0.001628864 -0.004152939 -0.001916627 -0.003190188 -0.004568325 -0.001665618 -0.002523010 -0.002128514 -0.000844339 0.004072128 0.003076991 0.001519884 0.000031750 -0.005131577 -0.001857202 0.010928556 0.010899300 0.007649636 -0.006086961 0.001783331 0.000437413 -0.017597011 -0.002141975 -0.002347785 0.001233997 0.000378692 -0.000699760 0.000526759 0.000630151 -0.001996179 0.001072921 0.000414846 0.000391765 0.000592117 0.000982026 -0.001043310 -0.000342874 -0.000239828 0.001726538 -0.000535748 -0.001870246 0.000647420 0.000068487 -0.000056160 0.001782942 0.001328188 -0.000869265 0.001171043 0.001231626 0.001286712 -0.001240972 -0.002008345 0.000372990 0.000252215 -0.001362440 0.001642635 -0.001188857 0.000104336 -0.002111358 -0.001170222 -0.000873412 -0.000249971 0.002387875 0.000387336 0.000349121 0.000134444 0.000749301 -0.000845670 -0.000319060 0.000490585 -0.000676257 0.000051447 -0.000558363 -0.000301863 -0.000202648 0.017597011 0.005079929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24503028904 -1817.24503337680 -0.000003087762 -1817.24503336081 0.000000015988 -1817.24503341712 -0.000000056311 -1817.24503341923 -0.000000002108 -1817.24503341990 -0.000000000667 -1817.24503341989 0.000000000002 -1817.24503341991 -0.000000000020 -1817.24503341987 0.000000000043 -1817.24503342 9 1.811393944488e+03 -8.559825722422e+03 2.789241646667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT121623.400S Thu Sep 16 02:24:49 2021 -3.64341515e-01 1.00196443e+00 2.97784556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2450334 4.915E-9 5.38E-6 -5.5420534,2.3443998,3.1976535,8.37562,-3.4864772,-1.9186587 C01 [X(C15H17Cl2N3O2)] 0.3187499 -1.003287 0.3422962 -0.000001057 0.000004073 0.000001721 -0.000001838 0.000000514 0.000000184 0.000012508 0.000010989 0.000005128 -0.000001117 0.000000296 0.000005820 0.000015049 0.000009557 0.000006685 -0.000007420 -0.000017805 -0.000008744 -0.000012005 0.000013050 0.000010631 -0.000018203 -0.000018203 0.000000745 -0.000002588 0.000001839 -0.000004337 0.000009831 -0.000001707 -0.000004051 0.000002016 -0.000007523 -0.000004675 -0.000003840 0.000004362 -0.000001648 0.000009325 0.000006789 0.000000209 -0.000002217 0.000005220 0.000005262 -0.000002866 -0.000003211 -0.000001000 -0.000001291 -0.000001357 0.000000649 0.000003297 0.000002284 -0.000001386 -0.000000767 -0.000005996 -0.000001752 -0.000008293 -0.000001424 -0.000001293 0.000009765 -0.000004278 0.000004223 0.000010352 0.000005052 0.000001985 0.000000499 -0.000001439 -0.000008239 0.000001230 -0.000002707 -0.000001038 -0.000004316 0.000000483 0.000002686 -0.000002430 0.000001239 0.000002162 -0.000001018 0.000001302 -0.000000496 -0.000001782 0.000001681 0.000002152 0.000001345 -0.000001134 -0.000002015 0.000000522 -0.000000213 -0.000006659 0.000001403 -0.000001684 -0.000000657 0.000001560 -0.000000359 -0.000003272 -0.000000086 -0.000000889 -0.000000680 -0.000000873 0.000000852 -0.000001585 0.000000288 -0.000002160 -0.000001214 -0.000001060 -0.000000623 0.000001285 -0.000000413 0.000002449 0.000001197 -0.000000394 -0.000000783 -0.000000870 -0.000003454 0.000000493 0.000001905 0.000000338 0.000000972 0.000000980 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ04 PAULAPLA Optimization propiconazole_RS CONF75 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RS CONF75 gas 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/propiconazole_RS/gas/CONF75/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7616 1.7549 1.4098 1.4403 1.4253 1.4333 1.3596 1.4481 1.3529 1.3221 1.3203 1.3639 1.547 1.5331 1.5242 1.5168 1.0993 1.0957 1.0903 1.5319 1.0951 1.0973 1.089 1.0884 1.4015 1.3978 1.5305 1.0971 1.0941 1.3929 1.3904 1.082 1.0943 1.0932 1.0948 1.3896 1.0811 1.3894 1.082 1.0786 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.8662 108.3612 122.0774 109.4848 128.1155 102.4587 102.6796 107.0297 106.9683 111.4203 111.0417 109.5636 110.7395 101.4331 109.1126 108.7967 115.7663 110.1862 110.9719 103.4098 110.3259 108.0575 111.282 113.6888 109.8429 113.2494 107.9868 108.2152 109.8932 109.9008 107.4051 111.4768 108.341 108.6574 108.8459 109.9556 109.5315 123.9489 118.7235 117.3214 112.4774 109.2861 108.6376 109.7415 109.8549 106.6678 122.2323 116.1215 121.646 122.1877 118.029 119.783 110.9241 111.3702 111.2178 107.735 107.6649 107.7582 119.0689 120.2465 120.6846 118.7416 120.8735 120.3849 110.3436 122.6064 127.0449 119.1172 119.8539 121.0287 115.0306 121.6842 123.283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -15.4044 -134.4866 104.3547 29.4523 152.0989 -86.6978 -6.6901 109.7247 -127.6343 24.4345 -94.6581 145.2422 174.4903 0.5186 -91.6083 28.1363 147.063 81.1625 -159.0929 -40.1662 -0.4632 178.772 -173.9689 5.2663 -0.4261 179.0442 0.1865 -179.0063 0.1625 -179.2984 66.8061 -52.6395 -172.6236 -49.6463 -169.0919 70.924 -171.6048 68.9496 -51.0345 -170.0422 10.8892 -51.7945 129.1368 71.026 -108.0426 -32.2426 86.1883 -149.152 -150.183 -31.7521 92.9076 82.8828 -158.6863 -34.0266 64.1253 -57.8028 -173.7746 177.7169 55.7888 -60.183 -55.7442 -177.6723 66.3559 -179.5669 58.2882 -57.7336 -58.7109 179.1442 63.1224 59.2786 -62.8664 -178.8881 -0.0407 -179.9196 179.04 -0.8389 179.8987 -0.2961 0.7683 -179.4265 59.9199 179.9072 -59.8775 -178.1933 -58.2059 62.0093 -61.2195 58.7678 178.983 -179.5346 0.5128 0.3513 -179.6013 -0.207 179.781 179.991 -0.0209 -179.9236 0.2463 0.0288 -179.8014 179.8535 -0.3175 -0.1345 179.6944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00107 0.00228 0.00286 0.00334 0.00360 0.00387 0.00742 0.00903 0.00934 0.01347 0.01745 0.01793 0.02124 0.02282 0.02434 0.02528 0.02719 0.03035 0.03280 0.03601 0.03673 0.03789 0.03838 0.03847 0.03971 0.04268 0.04409 0.04567 0.04598 0.04789 0.05175 0.05195 0.05786 0.05891 0.06998 0.07240 0.07243 0.07473 0.08275 0.09105 0.09491 0.09881 0.10115 0.10650 0.10816 0.11314 0.11583 0.11626 0.11762 0.12161 0.12228 0.12334 0.13756 0.13829 0.15241 0.15854 0.15998 0.16154 0.17371 0.18120 0.18393 0.19384 0.20159 0.21029 0.21242 0.21975 0.22166 0.23288 0.23973 0.24501 0.24939 0.25580 0.25859 0.26193 0.28006 0.28751 0.29364 0.30148 0.30323 0.31149 0.32053 0.32203 0.32665 0.32868 0.32905 0.33162 0.33306 0.33492 0.33715 0.34141 0.34262 0.34417 0.34857 0.35106 0.36005 0.36252 0.36462 0.36725 0.36965 0.37152 0.37901 0.39082 0.41185 0.42691 0.45145 0.45768 0.46346 0.50294 0.50869 0.52146 0.60031 Angle between quadratic step and forces= 77.03 degrees. 1 2 0.00038161 0.00000013 0.00000009 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 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 3.32888 3.31629 2.66409 2.72171 2.69347 2.70862 2.56934 2.73648 2.55652 2.49837 2.49508 2.57739 2.92339 2.89706 2.88033 2.86636 2.07732 2.07053 2.06039 2.89488 2.06948 2.07368 2.05783 2.05676 2.64840 2.64151 2.89228 2.07316 2.06752 2.63211 2.62751 2.04459 2.06785 2.06582 2.06894 2.62588 2.04290 2.62566 2.04461 2.03818 2.03961 1.90007 1.89126 2.13065 1.91087 2.23604 1.78824 1.79210 1.86802 1.86695 1.94465 1.93804 1.91225 1.93277 1.77034 1.90437 1.89886 2.02050 1.92311 1.93683 1.80484 1.92555 1.88596 1.94224 1.98424 1.91712 1.97658 1.88473 1.88871 1.91800 1.91813 1.87457 1.94564 1.89091 1.89643 1.89972 1.91909 1.91168 2.16332 2.07212 2.04764 1.96310 1.90740 1.89608 1.91535 1.91733 1.86171 2.13336 2.02670 2.12312 2.13258 2.06000 2.09061 1.93599 1.94378 1.94112 1.88033 1.87911 1.88074 2.07814 2.09870 2.10634 2.07243 2.10964 2.10111 1.92586 2.13989 2.21735 2.07899 2.09185 2.11235 2.00766 2.12379 2.15169 -0.26886 -2.34723 1.82133 0.51404 2.65463 -1.51316 -0.11676 1.91506 -2.22764 0.42646 -1.65210 2.53495 3.04543 0.00905 -1.59887 0.49107 2.56673 1.41655 -2.77669 -0.70103 -0.00808 3.12016 -3.03633 0.09191 -0.00744 3.12491 0.00326 -3.12425 0.00284 -3.12935 1.16599 -0.91873 -3.01285 -0.86649 -2.95121 1.23786 -2.99507 1.20340 -0.89072 -2.96780 0.19005 -0.90399 2.25386 1.23964 -1.88570 -0.56274 1.50427 -2.60319 -2.62119 -0.55418 1.62154 1.44658 -2.76960 -0.59388 1.11920 -1.00885 -3.03294 3.10175 0.97370 -1.05039 -0.97292 -3.10097 1.15813 -3.13403 1.01732 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-0.00000 0.00001 0.00002 -0.00001 -0.00011 -0.00001 0.00002 -0.00012 -0.00002 0.00001 -0.00011 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00017 0.00018 0.00011 0.00018 0.00020 0.00012 0.00017 0.00019 0.00012 0.00019 0.00018 0.00022 0.00018 0.00018 0.00022 0.00021 0.00020 0.00024 0.00014 0.00013 0.00013 0.00013 0.00012 0.00012 0.00011 0.00010 0.00011 -0.00003 -0.00003 -0.00000 -0.00000 0.00002 0.00003 -0.00000 0.00001 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00009 0.00009 0.00009 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 3.32889 3.31627 2.66401 2.72170 2.69350 2.70860 2.56939 2.73647 2.55652 2.49837 2.49510 2.57741 2.92340 2.89709 2.88035 2.86636 2.07733 2.07055 2.06040 2.89485 2.06949 2.07369 2.05784 2.05676 2.64838 2.64152 2.89227 2.07317 2.06753 2.63212 2.62750 2.04459 2.06785 2.06583 2.06894 2.62588 2.04291 2.62568 2.04461 2.03818 2.03961 1.90009 1.89128 2.13059 1.91087 2.23611 1.78823 1.79208 1.86802 1.86695 1.94466 1.93806 1.91223 1.93275 1.77035 1.90436 1.89885 2.02049 1.92314 1.93682 1.80488 1.92555 1.88599 1.94222 1.98424 1.91708 1.97658 1.88471 1.88872 1.91801 1.91815 1.87454 1.94562 1.89085 1.89651 1.89968 1.91915 1.91164 2.16334 2.07209 2.04765 1.96310 1.90741 1.89610 1.91535 1.91732 1.86169 2.13335 2.02671 2.12312 2.13257 2.06001 2.09060 1.93599 1.94378 1.94112 1.88033 1.87910 1.88073 2.07816 2.09867 2.10636 2.07244 2.10964 2.10111 1.92587 2.13990 2.21732 2.07900 2.09185 2.11233 2.00768 2.12379 2.15167 -0.26908 -2.34747 1.82111 0.51407 2.65464 -1.51316 -0.11644 1.91539 -2.22733 0.42616 -1.65240 2.53469 3.04557 0.00908 -1.59962 0.49024 2.56586 1.41593 -2.77741 -0.70178 -0.00810 3.12013 -3.03646 0.09178 -0.00747 3.12492 0.00325 -3.12424 0.00286 -3.12936 1.16588 -0.91875 -3.01283 -0.86661 -2.95123 1.23787 -2.99518 1.20339 -0.89069 -2.96779 0.19004 -0.90397 2.25386 1.23965 -1.88571 -0.56257 1.50445 -2.60308 -2.62100 -0.55398 1.62167 1.44675 -2.76941 -0.59376 1.11939 -1.00867 -3.03271 3.10193 0.97387 -1.05017 -0.97271 -3.10077 1.15837 -3.13390 1.01745 -1.00751 -1.02457 3.12677 1.10182 1.03472 -1.09712 -3.12208 -0.00074 -3.14022 3.12483 -0.01465 3.13984 -0.00513 0.01341 -3.13157 1.04590 3.14007 -1.04496 -3.10995 -1.01577 1.08237 -1.06839 1.02578 3.12393 -3.13347 0.00895 0.00613 -3.13463 -0.00360 3.13778 3.14143 -0.00037 -3.14025 0.00430 0.00051 -3.13812 3.13902 -0.00555 -0.00236 3.13625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002695 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.912517e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.9922277579 39 39 39 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 -0.0471299108 0.000000 5.382622 0.000000 4.591423 6.694558 0.000000 3.037438 6.730275 2.279469 0.000000 4.367221 8.221680 2.897579 2.822520 0.000000 5.676349 9.091143 3.151718 3.783725 1.359635 0.000000 5.781495 10.229216 4.564610 4.037820 2.194414 2.265826 0.000000 3.204599 6.090143 1.409778 1.425321 2.475983 3.313806 4.323173 0.000000 5.143414 7.355400 1.440268 2.321851 3.682028 3.869773 4.792543 2.318401 0.000000 4.444901 7.727386 2.295188 1.433338 3.268656 3.796691 3.981200 2.317992 1.524207 0.000000 6.579325 8.649817 2.409499 3.666732 4.271980 3.966698 4.986406 3.597011 1.516811 2.575640 0.000000 3.436228 6.805579 2.377738 2.451142 1.448081 2.456976 3.599533 1.546994 3.505411 3.343206 4.448371 0.000000 2.775013 4.558260 2.432358 2.417681 3.815581 4.699336 5.761619 1.533059 3.284789 3.471337 4.666104 2.534392 0.000000 7.471356 8.641806 2.980829 4.802691 5.222277 4.747693 6.194553 4.367161 2.545949 3.934129 1.531903 5.185924 5.145470 0.000000 1.761565 4.011626 3.753886 3.004119 4.525605 5.628165 6.348811 2.591159 4.461296 4.295124 5.917468 3.248192 1.401470 6.503787 0.000000 4.044634 4.013501 2.731693 3.546593 4.776067 5.391193 6.793252 2.522683 3.584907 4.268181 4.777121 3.503054 1.397829 4.836879 2.390889 0.000000 8.898781 10.109610 4.370904 6.130772 6.191540 5.444059 6.821291 5.755773 3.906360 5.121075 2.545981 6.390608 6.635502 1.530526 8.000415 6.323608 0.000000 2.683968 2.717303 4.861730 4.324961 5.858687 6.916290 7.730596 3.869071 5.549123 5.535898 6.992526 4.514343 2.439779 7.397257 1.392854 2.774462 8.915595 0.000000 4.542145 2.727232 4.115223 4.723262 6.055977 6.721704 8.102862 3.824035 4.864780 5.515347 6.046406 4.703285 2.440871 5.966359 2.782635 1.390420 7.428694 2.419058 0.000000 4.479631 9.006113 3.868367 3.045211 1.352852 2.214925 1.320338 3.294578 4.284728 3.404930 4.863061 2.519042 4.624173 6.054194 5.088545 5.761386 6.947519 6.462545 7.010130 0.000000 3.988015 1.754905 4.990263 5.020773 6.500309 7.375024 8.498485 4.335305 5.700783 6.038020 7.032310 5.102179 2.803387 7.152325 2.398256 2.392021 8.650197 1.389557 1.389440 7.294629 0.000000 6.330988 10.210426 4.139494 4.338121 2.090957 1.322081 1.363895 4.255523 4.511434 4.136193 4.424940 3.486011 5.727115 5.404840 6.554171 6.534545 5.891698 7.901587 7.884050 2.096199 8.474239 0.000000 5.265204 6.800001 2.074380 2.766128 4.623432 4.911480 5.826944 2.786874 1.099272 2.165168 2.168563 4.202427 3.259497 2.780859 4.368294 3.302523 4.213921 5.255573 4.400428 5.224989 5.253758 5.601795 0.000000 4.985274 8.666119 2.777797 2.084708 2.885482 3.228469 3.071687 2.869172 2.176242 1.095678 2.683166 3.435117 4.248237 4.161129 5.060528 5.102809 5.114456 6.377770 6.411766 2.783968 6.944804 3.272766 3.060252 0.000000 4.741852 7.959584 3.234556 2.052335 4.268190 4.838904 4.726845 3.184076 2.201673 1.090314 3.142311 4.314632 4.061411 4.490274 4.692039 4.828695 5.624681 5.827548 5.940261 4.199903 6.357850 5.042124 2.415971 1.788942 0.000000 6.697478 9.230383 2.615195 3.796838 3.689880 3.142954 4.155324 3.698152 2.127416 2.774792 1.095123 4.178415 4.991146 2.165111 6.219087 5.265596 2.783226 7.400500 6.609420 4.237050 7.552759 3.458695 3.054586 2.462918 3.518648 0.000000 7.120603 9.291512 3.345781 4.129957 5.036882 4.776935 5.412510 4.375524 2.132008 2.812531 1.097344 5.314786 5.413574 2.166866 6.569009 5.572944 2.788688 7.631714 6.783077 5.400252 7.709930 5.003923 2.521730 2.875302 3.020388 1.767030 0.000000 4.193516 6.750021 2.555525 3.366700 2.067650 2.570919 4.236331 2.160406 3.909937 4.115689 4.672111 1.088957 2.831570 5.107273 3.683140 3.416952 6.251939 4.763364 4.558192 3.339400 5.115256 3.807814 4.566361 4.217830 5.133733 4.388144 5.660096 0.000000 2.724228 6.580867 3.321039 2.798681 2.071217 3.275157 3.965725 2.174184 4.363131 3.967996 5.436239 1.088392 2.704737 6.221791 2.919499 3.850099 7.461900 4.140973 4.850115 2.728109 4.953538 4.133040 4.952422 4.096404 4.806536 5.195191 6.239550 1.778459 0.000000 7.583615 8.218878 3.359412 5.046512 5.941672 5.642883 7.027716 4.659944 2.777111 4.222991 2.158809 5.709003 5.165566 1.097071 6.475432 4.675325 2.163423 7.218749 5.640227 6.762546 6.844859 6.347137 2.560269 4.678179 4.590456 3.066581 2.511008 5.660472 6.678469 0.000000 7.178206 8.145222 2.625345 4.766216 4.847763 4.345949 6.106205 4.022465 2.761557 4.185143 2.148256 4.664767 4.713674 1.094083 6.112031 4.299736 2.162636 6.966621 5.426422 5.868423 6.661979 5.213243 3.074042 4.425147 4.918455 2.500259 3.060027 4.387573 5.709423 1.757590 0.000000 4.904652 4.871272 2.299979 3.782743 4.733746 5.082092 6.700209 2.671553 3.160884 4.181924 4.096674 3.635827 2.132121 3.915168 3.367590 1.081952 5.359698 3.856387 2.144382 5.824185 3.375350 6.250303 2.922816 4.942691 4.825718 4.614503 4.958343 3.390645 4.245339 3.771982 3.304602 0.000000 9.028163 10.634168 4.521426 6.253214 5.844091 4.910386 6.281315 5.857278 4.219779 5.269087 2.807688 6.241949 6.901474 2.176270 8.261962 6.725786 1.094258 9.271750 7.916011 6.567862 9.105021 5.241451 4.764870 5.049216 5.888420 2.598774 3.149240 6.072194 7.325675 3.077895 2.519582 5.785985 0.000000 9.590876 10.287345 5.029916 6.958688 6.984614 6.208988 7.762023 6.439112 4.719392 6.046641 3.499303 7.061798 7.161232 2.181039 8.547105 6.654874 1.093186 9.350948 7.637818 7.846873 8.934848 6.758863 4.891502 6.118469 6.557827 3.787310 3.792307 6.788100 8.132573 2.506463 2.510198 5.622672 1.766701 0.000000 9.355906 10.698185 4.987194 6.468855 6.781013 6.090512 7.178074 6.315110 4.229046 5.295648 2.812056 7.060596 7.222391 2.180384 8.538490 6.978675 1.094835 9.467914 8.071704 7.376983 9.246436 6.369662 4.450149 5.267547 5.611517 3.144007 2.608352 7.053409 8.107659 2.529109 3.079485 6.072715 1.767242 1.767429 0.000000 2.789260 2.859559 5.838351 5.023057 6.552504 7.698800 8.317023 4.740033 6.475291 6.294832 7.949700 5.260740 3.415749 8.430742 2.150741 3.855511 9.951273 1.081056 3.399669 7.015630 2.152375 8.616036 6.187747 7.106759 6.499548 8.332943 8.542593 5.578772 4.710507 8.249778 8.024721 4.937425 10.294475 10.412063 10.475695 0.000000 5.623810 2.871272 4.715526 5.627724 6.867249 7.390710 8.927926 4.678565 5.416116 6.267308 6.431914 5.550045 3.420000 6.099290 3.864592 2.155884 7.481375 3.398519 1.081961 7.897619 2.149874 8.591780 4.866228 7.165513 6.682644 7.059740 7.165151 5.268842 5.790915 5.664757 5.529249 2.483066 8.043647 7.538475 8.146185 4.292658 0.000000 3.821919 8.755053 4.329295 2.937826 2.136832 3.239988 2.149980 3.457679 4.672693 3.562921 5.478357 2.838813 4.581313 6.733640 4.758264 5.862140 7.736879 6.103791 7.008026 1.078560 7.094619 3.154817 5.479022 3.121173 4.169086 5.000940 5.933614 3.810893 2.682958 7.327355 6.586137 6.107974 7.451831 8.648398 8.113180 6.519019 7.974643 0.000000 7.404258 11.141656 4.869458 5.289764 3.131599 2.100424 2.154252 5.190141 5.136429 4.897895 4.741182 4.475059 6.668466 5.600299 7.570241 7.369370 5.804407 8.905349 8.731950 3.137242 9.408718 1.079314 6.234580 3.973189 5.758191 3.675102 5.243398 4.662490 5.170250 6.620304 5.461566 6.972237 5.002574 6.646060 6.245671 9.651537 9.370597 4.167506 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3545308 0.1513524 0.1175242 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= 602 RedAO= T EigKep= 1.90D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.62D-07 NBFU= 599 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= 613 612 612 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24503341998 -1817.24503342 1 1.811393945064e+03 -8.559825723209e+03 2.789241646878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.70% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.53D+02 6.45D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.93D+01 1.28D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 4.98D-01 5.50D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.75D-03 3.79D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.90D-06 2.57D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.37D-08 1.12D-05. 45 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.96D-11 2.98D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.69D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.346 -10.273 224.295 3.781 -19.856 160.937 387.100 -14.927 343.580 5.592 -48.003 263.084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93489.400S Thu Sep 16 03:29:50 2021 -3.64341946e-01 1.00196484e+00 2.97783913e-01 2.89345897e+02 -1.02727724e+01 2.24294717e+02 3.78063623e+00 -1.98563722e+01 1.60937340e+02 -5.2076 -0.0027 -0.0026 -0.0023 3.4705 4.8083 18.4169 26.5749 34.9205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4078 26.5732 34.9136 56.6746 57.7392 81.7644 83.6508 97.8951 120.1955 154.0349 165.0496 172.7395 187.6145 202.9963 248.2719 252.5422 263.5354 290.0339 307.1902 349.6039 370.3235 384.6810 402.6155 408.8267 462.3526 484.1090 501.4781 545.5678 577.3639 635.5215 659.6431 675.4744 682.9536 693.3839 722.4704 753.7451 760.4245 803.4160 815.9687 845.6910 858.9176 859.7943 887.7788 896.6442 906.1891 909.1930 934.8491 970.5777 976.8163 988.5988 1017.3124 1020.3483 1034.4656 1041.8262 1060.3609 1074.2592 1080.1734 1108.8734 1121.0133 1142.9535 1157.5573 1159.0395 1170.4653 1186.2796 1210.8266 1225.7258 1231.8480 1248.4524 1278.8513 1286.9264 1296.2284 1304.9776 1307.6576 1339.3598 1347.1945 1359.3851 1375.3232 1385.8670 1396.8536 1399.4802 1408.6104 1417.4743 1432.0862 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-0.000000655 0.000001561 -0.000000359 -0.000003273 -0.000000091 -0.000000890 -0.000000681 -0.000000873 0.000000852 -0.000001585 0.000000288 -0.000002160 -0.000001214 -0.000001060 -0.000000623 0.000001287 -0.000000416 0.000002450 0.000001197 -0.000000399 -0.000000774 -0.000000868 -0.000003451 0.000000494 0.000001907 0.000000332 0.000000970 0.000000978 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF75/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF75 gas 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 624 A 602 A 602 962 624 89 89 2141.9922277579 39 39 39 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 -0.0471299108 0.000000 5.382622 0.000000 4.591423 6.694558 0.000000 3.037438 6.730275 2.279469 0.000000 4.367221 8.221680 2.897579 2.822520 0.000000 5.676349 9.091143 3.151718 3.783725 1.359635 0.000000 5.781495 10.229216 4.564610 4.037820 2.194414 2.265826 0.000000 3.204599 6.090143 1.409778 1.425321 2.475983 3.313806 4.323173 0.000000 5.143414 7.355400 1.440268 2.321851 3.682028 3.869773 4.792543 2.318401 0.000000 4.444901 7.727386 2.295188 1.433338 3.268656 3.796691 3.981200 2.317992 1.524207 0.000000 6.579325 8.649817 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2.774462 8.915595 0.000000 4.542145 2.727232 4.115223 4.723262 6.055977 6.721704 8.102862 3.824035 4.864780 5.515347 6.046406 4.703285 2.440871 5.966359 2.782635 1.390420 7.428694 2.419058 0.000000 4.479631 9.006113 3.868367 3.045211 1.352852 2.214925 1.320338 3.294578 4.284728 3.404930 4.863061 2.519042 4.624173 6.054194 5.088545 5.761386 6.947519 6.462545 7.010130 0.000000 3.988015 1.754905 4.990263 5.020773 6.500309 7.375024 8.498485 4.335305 5.700783 6.038020 7.032310 5.102179 2.803387 7.152325 2.398256 2.392021 8.650197 1.389557 1.389440 7.294629 0.000000 6.330988 10.210426 4.139494 4.338121 2.090957 1.322081 1.363895 4.255523 4.511434 4.136193 4.424940 3.486011 5.727115 5.404840 6.554171 6.534545 5.891698 7.901587 7.884050 2.096199 8.474239 0.000000 5.265204 6.800001 2.074380 2.766128 4.623432 4.911480 5.826944 2.786874 1.099272 2.165168 2.168563 4.202427 3.259497 2.780859 4.368294 3.302523 4.213921 5.255573 4.400428 5.224989 5.253758 5.601795 0.000000 4.985274 8.666119 2.777797 2.084708 2.885482 3.228469 3.071687 2.869172 2.176242 1.095678 2.683166 3.435117 4.248237 4.161129 5.060528 5.102809 5.114456 6.377770 6.411766 2.783968 6.944804 3.272766 3.060252 0.000000 4.741852 7.959584 3.234556 2.052335 4.268190 4.838904 4.726845 3.184076 2.201673 1.090314 3.142311 4.314632 4.061411 4.490274 4.692039 4.828695 5.624681 5.827548 5.940261 4.199903 6.357850 5.042124 2.415971 1.788942 0.000000 6.697478 9.230383 2.615195 3.796838 3.689880 3.142954 4.155324 3.698152 2.127416 2.774792 1.095123 4.178415 4.991146 2.165111 6.219087 5.265596 2.783226 7.400500 6.609420 4.237050 7.552759 3.458695 3.054586 2.462918 3.518648 0.000000 7.120603 9.291512 3.345781 4.129957 5.036882 4.776935 5.412510 4.375524 2.132008 2.812531 1.097344 5.314786 5.413574 2.166866 6.569009 5.572944 2.788688 7.631714 6.783077 5.400252 7.709930 5.003923 2.521730 2.875302 3.020388 1.767030 0.000000 4.193516 6.750021 2.555525 3.366700 2.067650 2.570919 4.236331 2.160406 3.909937 4.115689 4.672111 1.088957 2.831570 5.107273 3.683140 3.416952 6.251939 4.763364 4.558192 3.339400 5.115256 3.807814 4.566361 4.217830 5.133733 4.388144 5.660096 0.000000 2.724228 6.580867 3.321039 2.798681 2.071217 3.275157 3.965725 2.174184 4.363131 3.967996 5.436239 1.088392 2.704737 6.221791 2.919499 3.850099 7.461900 4.140973 4.850115 2.728109 4.953538 4.133040 4.952422 4.096404 4.806536 5.195191 6.239550 1.778459 0.000000 7.583615 8.218878 3.359412 5.046512 5.941672 5.642883 7.027716 4.659944 2.777111 4.222991 2.158809 5.709003 5.165566 1.097071 6.475432 4.675325 2.163423 7.218749 5.640227 6.762546 6.844859 6.347137 2.560269 4.678179 4.590456 3.066581 2.511008 5.660472 6.678469 0.000000 7.178206 8.145222 2.625345 4.766216 4.847763 4.345949 6.106205 4.022465 2.761557 4.185143 2.148256 4.664767 4.713674 1.094083 6.112031 4.299736 2.162636 6.966621 5.426422 5.868423 6.661979 5.213243 3.074042 4.425147 4.918455 2.500259 3.060027 4.387573 5.709423 1.757590 0.000000 4.904652 4.871272 2.299979 3.782743 4.733746 5.082092 6.700209 2.671553 3.160884 4.181924 4.096674 3.635827 2.132121 3.915168 3.367590 1.081952 5.359698 3.856387 2.144382 5.824185 3.375350 6.250303 2.922816 4.942691 4.825718 4.614503 4.958343 3.390645 4.245339 3.771982 3.304602 0.000000 9.028163 10.634168 4.521426 6.253214 5.844091 4.910386 6.281315 5.857278 4.219779 5.269087 2.807688 6.241949 6.901474 2.176270 8.261962 6.725786 1.094258 9.271750 7.916011 6.567862 9.105021 5.241451 4.764870 5.049216 5.888420 2.598774 3.149240 6.072194 7.325675 3.077895 2.519582 5.785985 0.000000 9.590876 10.287345 5.029916 6.958688 6.984614 6.208988 7.762023 6.439112 4.719392 6.046641 3.499303 7.061798 7.161232 2.181039 8.547105 6.654874 1.093186 9.350948 7.637818 7.846873 8.934848 6.758863 4.891502 6.118469 6.557827 3.787310 3.792307 6.788100 8.132573 2.506463 2.510198 5.622672 1.766701 0.000000 9.355906 10.698185 4.987194 6.468855 6.781013 6.090512 7.178074 6.315110 4.229046 5.295648 2.812056 7.060596 7.222391 2.180384 8.538490 6.978675 1.094835 9.467914 8.071704 7.376983 9.246436 6.369662 4.450149 5.267547 5.611517 3.144007 2.608352 7.053409 8.107659 2.529109 3.079485 6.072715 1.767242 1.767429 0.000000 2.789260 2.859559 5.838351 5.023057 6.552504 7.698800 8.317023 4.740033 6.475291 6.294832 7.949700 5.260740 3.415749 8.430742 2.150741 3.855511 9.951273 1.081056 3.399669 7.015630 2.152375 8.616036 6.187747 7.106759 6.499548 8.332943 8.542593 5.578772 4.710507 8.249778 8.024721 4.937425 10.294475 10.412063 10.475695 0.000000 5.623810 2.871272 4.715526 5.627724 6.867249 7.390710 8.927926 4.678565 5.416116 6.267308 6.431914 5.550045 3.420000 6.099290 3.864592 2.155884 7.481375 3.398519 1.081961 7.897619 2.149874 8.591780 4.866228 7.165513 6.682644 7.059740 7.165151 5.268842 5.790915 5.664757 5.529249 2.483066 8.043647 7.538475 8.146185 4.292658 0.000000 3.821919 8.755053 4.329295 2.937826 2.136832 3.239988 2.149980 3.457679 4.672693 3.562921 5.478357 2.838813 4.581313 6.733640 4.758264 5.862140 7.736879 6.103791 7.008026 1.078560 7.094619 3.154817 5.479022 3.121173 4.169086 5.000940 5.933614 3.810893 2.682958 7.327355 6.586137 6.107974 7.451831 8.648398 8.113180 6.519019 7.974643 0.000000 7.404258 11.141656 4.869458 5.289764 3.131599 2.100424 2.154252 5.190141 5.136429 4.897895 4.741182 4.475059 6.668466 5.600299 7.570241 7.369370 5.804407 8.905349 8.731950 3.137242 9.408718 1.079314 6.234580 3.973189 5.758191 3.675102 5.243398 4.662490 5.170250 6.620304 5.461566 6.972237 5.002574 6.646060 6.245671 9.651537 9.370597 4.167506 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3545308 0.1513524 0.1175242 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= 602 RedAO= T EigKep= 1.90D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.62D-07 NBFU= 599 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= 613 612 612 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24503342001 -1817.24503341996 0.000000000055 -1817.24503342 2 1.811393944705e+03 -8.559825721435e+03 2.789241645463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1187.900S Thu Sep 16 03:30:41 2021 GINC-DEPAZ04 PAULAPLA 16-Sep-2021 0 Wavefunction propiconazole_RS CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2450334 RMSD=4.306e-09 Dipole=0.3187501,-1.0032872,0.342296 Quadrupole=-5.5420514,2.344399,3.1976524,8.3756189,-3.4864777,-1.9186585 PG=C01 [X(C15H17Cl2N3O2)] 0 1.8643969667 2.3962897954 0.7080487818 0 5.4902863159 -1.4366483232 -0.3569095383 0 -1.1820189241 -0.9260175659 -0.1653291083 0 -0.6569483999 0.788786719 1.2416981256 0 -2.0840402162 1.6916124668 -1.0199236541 0 -3.1599004484 1.0782240357 -1.5810725189 0 -3.8211792948 2.7970619334 -0.261119387 0 -0.3629188507 0.2132240054 -0.0286612817 0 -1.7120403567 -1.2763219184 1.1272407419 0 -1.7693596096 0.0854775466 1.8094608917 0 -3.0439274522 -1.9786527161 0.9441492754 0 -0.7385566743 1.179718125 -1.176692015 0 1.1238200353 -0.1550879328 -0.0936469815 0 -2.9262712987 -3.3148207089 0.204190122 0 2.1642162145 0.7331587446 0.2108412589 0 1.4792458316 -1.4453494729 -0.4971609677 0 -4.2809212891 -4.0029145871 0.0199040596 0 3.5003990883 0.3474734272 0.1340004763 0 2.804970353 -1.8555153805 -0.5836766945 0 -2.5040944943 2.7087847509 -0.2330799479 0 3.8072638357 -0.9487497909 -0.2616100802 0 -4.1715794381 1.780336272 -1.0999871211 0 -0.9910008882 -1.9279097911 1.6409866662 0 -2.7058489018 0.6060093351 1.5802349118 0 -1.6254693558 0.0408562073 2.8893169349 0 -3.7086197533 -1.30487119 0.3932429998 0 -3.4866218161 -2.1383628847 1.9354500571 0 -0.6847391093 0.6412171426 -2.1216515052 0 -0.0466014551 2.0195984401 -1.196578344 0 -2.2467966876 -3.9760716388 0.7561198226 0 -2.4651638429 -3.1347569155 -0.7715015393 0 0.6852935376 -2.137629949 -0.744156346 0 -4.964325438 -3.3722717152 -0.5568532999 0 -4.1762721277 -4.9528091903 -0.510949018 0 -4.754632921 -4.2101275623 0.9849547745 0 4.2848211173 1.049416289 0.3802551304 0 3.055908511 -2.8608029607 -0.8952321243 0 -1.8233134151 3.3266656014 0.3308814121 0 -5.1934354883 1.5588332943 -1.367692148 Gaussian 16 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF75/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 propiconazole_RS CONF75 gas 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 624 A 602 A 602 962 624 89 89 2141.9922277579 39 39 39 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 -0.0471299108 0.000000 5.382622 0.000000 4.591423 6.694558 0.000000 3.037438 6.730275 2.279469 0.000000 4.367221 8.221680 2.897579 2.822520 0.000000 5.676349 9.091143 3.151718 3.783725 1.359635 0.000000 5.781495 10.229216 4.564610 4.037820 2.194414 2.265826 0.000000 3.204599 6.090143 1.409778 1.425321 2.475983 3.313806 4.323173 0.000000 5.143414 7.355400 1.440268 2.321851 3.682028 3.869773 4.792543 2.318401 0.000000 4.444901 7.727386 2.295188 1.433338 3.268656 3.796691 3.981200 2.317992 1.524207 0.000000 6.579325 8.649817 2.409499 3.666732 4.271980 3.966698 4.986406 3.597011 1.516811 2.575640 0.000000 3.436228 6.805579 2.377738 2.451142 1.448081 2.456976 3.599533 1.546994 3.505411 3.343206 4.448371 0.000000 2.775013 4.558260 2.432358 2.417681 3.815581 4.699336 5.761619 1.533059 3.284789 3.471337 4.666104 2.534392 0.000000 7.471356 8.641806 2.980829 4.802691 5.222277 4.747693 6.194553 4.367161 2.545949 3.934129 1.531903 5.185924 5.145470 0.000000 1.761565 4.011626 3.753886 3.004119 4.525605 5.628165 6.348811 2.591159 4.461296 4.295124 5.917468 3.248192 1.401470 6.503787 0.000000 4.044634 4.013501 2.731693 3.546593 4.776067 5.391193 6.793252 2.522683 3.584907 4.268181 4.777121 3.503054 1.397829 4.836879 2.390889 0.000000 8.898781 10.109610 4.370904 6.130772 6.191540 5.444059 6.821291 5.755773 3.906360 5.121075 2.545981 6.390608 6.635502 1.530526 8.000415 6.323608 0.000000 2.683968 2.717303 4.861730 4.324961 5.858687 6.916290 7.730596 3.869071 5.549123 5.535898 6.992526 4.514343 2.439779 7.397257 1.392854 2.774462 8.915595 0.000000 4.542145 2.727232 4.115223 4.723262 6.055977 6.721704 8.102862 3.824035 4.864780 5.515347 6.046406 4.703285 2.440871 5.966359 2.782635 1.390420 7.428694 2.419058 0.000000 4.479631 9.006113 3.868367 3.045211 1.352852 2.214925 1.320338 3.294578 4.284728 3.404930 4.863061 2.519042 4.624173 6.054194 5.088545 5.761386 6.947519 6.462545 7.010130 0.000000 3.988015 1.754905 4.990263 5.020773 6.500309 7.375024 8.498485 4.335305 5.700783 6.038020 7.032310 5.102179 2.803387 7.152325 2.398256 2.392021 8.650197 1.389557 1.389440 7.294629 0.000000 6.330988 10.210426 4.139494 4.338121 2.090957 1.322081 1.363895 4.255523 4.511434 4.136193 4.424940 3.486011 5.727115 5.404840 6.554171 6.534545 5.891698 7.901587 7.884050 2.096199 8.474239 0.000000 5.265204 6.800001 2.074380 2.766128 4.623432 4.911480 5.826944 2.786874 1.099272 2.165168 2.168563 4.202427 3.259497 2.780859 4.368294 3.302523 4.213921 5.255573 4.400428 5.224989 5.253758 5.601795 0.000000 4.985274 8.666119 2.777797 2.084708 2.885482 3.228469 3.071687 2.869172 2.176242 1.095678 2.683166 3.435117 4.248237 4.161129 5.060528 5.102809 5.114456 6.377770 6.411766 2.783968 6.944804 3.272766 3.060252 0.000000 4.741852 7.959584 3.234556 2.052335 4.268190 4.838904 4.726845 3.184076 2.201673 1.090314 3.142311 4.314632 4.061411 4.490274 4.692039 4.828695 5.624681 5.827548 5.940261 4.199903 6.357850 5.042124 2.415971 1.788942 0.000000 6.697478 9.230383 2.615195 3.796838 3.689880 3.142954 4.155324 3.698152 2.127416 2.774792 1.095123 4.178415 4.991146 2.165111 6.219087 5.265596 2.783226 7.400500 6.609420 4.237050 7.552759 3.458695 3.054586 2.462918 3.518648 0.000000 7.120603 9.291512 3.345781 4.129957 5.036882 4.776935 5.412510 4.375524 2.132008 2.812531 1.097344 5.314786 5.413574 2.166866 6.569009 5.572944 2.788688 7.631714 6.783077 5.400252 7.709930 5.003923 2.521730 2.875302 3.020388 1.767030 0.000000 4.193516 6.750021 2.555525 3.366700 2.067650 2.570919 4.236331 2.160406 3.909937 4.115689 4.672111 1.088957 2.831570 5.107273 3.683140 3.416952 6.251939 4.763364 4.558192 3.339400 5.115256 3.807814 4.566361 4.217830 5.133733 4.388144 5.660096 0.000000 2.724228 6.580867 3.321039 2.798681 2.071217 3.275157 3.965725 2.174184 4.363131 3.967996 5.436239 1.088392 2.704737 6.221791 2.919499 3.850099 7.461900 4.140973 4.850115 2.728109 4.953538 4.133040 4.952422 4.096404 4.806536 5.195191 6.239550 1.778459 0.000000 7.583615 8.218878 3.359412 5.046512 5.941672 5.642883 7.027716 4.659944 2.777111 4.222991 2.158809 5.709003 5.165566 1.097071 6.475432 4.675325 2.163423 7.218749 5.640227 6.762546 6.844859 6.347137 2.560269 4.678179 4.590456 3.066581 2.511008 5.660472 6.678469 0.000000 7.178206 8.145222 2.625345 4.766216 4.847763 4.345949 6.106205 4.022465 2.761557 4.185143 2.148256 4.664767 4.713674 1.094083 6.112031 4.299736 2.162636 6.966621 5.426422 5.868423 6.661979 5.213243 3.074042 4.425147 4.918455 2.500259 3.060027 4.387573 5.709423 1.757590 0.000000 4.904652 4.871272 2.299979 3.782743 4.733746 5.082092 6.700209 2.671553 3.160884 4.181924 4.096674 3.635827 2.132121 3.915168 3.367590 1.081952 5.359698 3.856387 2.144382 5.824185 3.375350 6.250303 2.922816 4.942691 4.825718 4.614503 4.958343 3.390645 4.245339 3.771982 3.304602 0.000000 9.028163 10.634168 4.521426 6.253214 5.844091 4.910386 6.281315 5.857278 4.219779 5.269087 2.807688 6.241949 6.901474 2.176270 8.261962 6.725786 1.094258 9.271750 7.916011 6.567862 9.105021 5.241451 4.764870 5.049216 5.888420 2.598774 3.149240 6.072194 7.325675 3.077895 2.519582 5.785985 0.000000 9.590876 10.287345 5.029916 6.958688 6.984614 6.208988 7.762023 6.439112 4.719392 6.046641 3.499303 7.061798 7.161232 2.181039 8.547105 6.654874 1.093186 9.350948 7.637818 7.846873 8.934848 6.758863 4.891502 6.118469 6.557827 3.787310 3.792307 6.788100 8.132573 2.506463 2.510198 5.622672 1.766701 0.000000 9.355906 10.698185 4.987194 6.468855 6.781013 6.090512 7.178074 6.315110 4.229046 5.295648 2.812056 7.060596 7.222391 2.180384 8.538490 6.978675 1.094835 9.467914 8.071704 7.376983 9.246436 6.369662 4.450149 5.267547 5.611517 3.144007 2.608352 7.053409 8.107659 2.529109 3.079485 6.072715 1.767242 1.767429 0.000000 2.789260 2.859559 5.838351 5.023057 6.552504 7.698800 8.317023 4.740033 6.475291 6.294832 7.949700 5.260740 3.415749 8.430742 2.150741 3.855511 9.951273 1.081056 3.399669 7.015630 2.152375 8.616036 6.187747 7.106759 6.499548 8.332943 8.542593 5.578772 4.710507 8.249778 8.024721 4.937425 10.294475 10.412063 10.475695 0.000000 5.623810 2.871272 4.715526 5.627724 6.867249 7.390710 8.927926 4.678565 5.416116 6.267308 6.431914 5.550045 3.420000 6.099290 3.864592 2.155884 7.481375 3.398519 1.081961 7.897619 2.149874 8.591780 4.866228 7.165513 6.682644 7.059740 7.165151 5.268842 5.790915 5.664757 5.529249 2.483066 8.043647 7.538475 8.146185 4.292658 0.000000 3.821919 8.755053 4.329295 2.937826 2.136832 3.239988 2.149980 3.457679 4.672693 3.562921 5.478357 2.838813 4.581313 6.733640 4.758264 5.862140 7.736879 6.103791 7.008026 1.078560 7.094619 3.154817 5.479022 3.121173 4.169086 5.000940 5.933614 3.810893 2.682958 7.327355 6.586137 6.107974 7.451831 8.648398 8.113180 6.519019 7.974643 0.000000 7.404258 11.141656 4.869458 5.289764 3.131599 2.100424 2.154252 5.190141 5.136429 4.897895 4.741182 4.475059 6.668466 5.600299 7.570241 7.369370 5.804407 8.905349 8.731950 3.137242 9.408718 1.079314 6.234580 3.973189 5.758191 3.675102 5.243398 4.662490 5.170250 6.620304 5.461566 6.972237 5.002574 6.646060 6.245671 9.651537 9.370597 4.167506 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3545308 0.1513524 0.1175242 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= 602 RedAO= T EigKep= 1.90D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.62D-07 NBFU= 599 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= 613 612 612 613 613 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24503342001 -1817.24503341999 0.000000000013 -1817.24503342 2 1.811393944705e+03 -8.559825721435e+03 2.789241645463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 4.9743 249.25 0.0035 0.000 87 90 -0.40684 88 91 -0.16793 89 91 0.53841 -1817.06223134 2 Singlet-A 5.3779 230.54 0.0950 0.000 85 90 0.12501 86 90 0.10822 87 91 0.13653 88 90 0.33466 89 90 0.56645 3 Singlet-A 5.5146 224.83 0.0031 0.000 85 91 0.18526 86 91 0.13852 87 91 -0.14615 88 91 0.58859 89 91 0.23978 4 Singlet-A 5.5304 224.19 0.0524 0.000 85 90 0.21116 86 90 0.18240 87 90 -0.13374 87 91 -0.25883 88 90 0.47754 89 90 -0.31145 5 Singlet-A 5.7653 215.05 0.0064 0.000 85 90 0.37870 86 90 0.43931 87 90 -0.11285 87 91 0.14877 88 90 -0.32001 6 Singlet-A 5.7937 214.00 0.0021 0.000 88 92 -0.20217 89 92 0.61125 89 93 0.22894 7 Singlet-A 5.8282 212.73 0.0092 0.000 83 91 -0.10620 85 91 0.39648 86 91 0.46058 87 91 -0.17108 88 91 -0.19658 89 91 -0.17475 8 Singlet-A 5.8998 210.15 0.0007 0.000 85 90 0.43842 85 91 0.10467 85 92 -0.10132 85 93 0.14306 86 90 -0.37657 86 92 0.15724 86 93 -0.21205 86 94 0.10680 9 Singlet-A 6.0391 205.30 0.0017 0.000 84 90 -0.16560 84 91 0.12080 85 90 -0.13732 85 91 0.46312 86 90 0.15224 86 91 -0.42515 10 Singlet-A 6.0637 204.47 0.0212 0.000 84 90 0.56379 84 91 0.19874 85 91 0.15532 86 91 -0.10218 86 92 -0.10857 86 93 0.13172 87 91 0.12424 PT39901.300S Thu Sep 16 03:58:28 2021 GINC-DEPAZ04 PAULAPLA 16-Sep-2021 0 Electronic spectrum propiconazole_RS CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2450334 RMSD=4.294e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 1.8643969667 2.3962897954 0.7080487818 0 5.4902863159 -1.4366483232 -0.3569095383 0 -1.1820189241 -0.9260175659 -0.1653291083 0 -0.6569483999 0.788786719 1.2416981256 0 -2.0840402162 1.6916124668 -1.0199236541 0 -3.1599004484 1.0782240357 -1.5810725189 0 -3.8211792948 2.7970619334 -0.261119387 0 -0.3629188507 0.2132240054 -0.0286612817 0 -1.7120403567 -1.2763219184 1.1272407419 0 -1.7693596096 0.0854775466 1.8094608917 0 -3.0439274522 -1.9786527161 0.9441492754 0 -0.7385566743 1.179718125 -1.176692015 0 1.1238200353 -0.1550879328 -0.0936469815 0 -2.9262712987 -3.3148207089 0.204190122 0 2.1642162145 0.7331587446 0.2108412589 0 1.4792458316 -1.4453494729 -0.4971609677 0 -4.2809212891 -4.0029145871 0.0199040596 0 3.5003990883 0.3474734272 0.1340004763 0 2.804970353 -1.8555153805 -0.5836766945 0 -2.5040944943 2.7087847509 -0.2330799479 0 3.8072638357 -0.9487497909 -0.2616100802 0 -4.1715794381 1.780336272 -1.0999871211 0 -0.9910008882 -1.9279097911 1.6409866662 0 -2.7058489018 0.6060093351 1.5802349118 0 -1.6254693558 0.0408562073 2.8893169349 0 -3.7086197533 -1.30487119 0.3932429998 0 -3.4866218161 -2.1383628847 1.9354500571 0 -0.6847391093 0.6412171426 -2.1216515052 0 -0.0466014551 2.0195984401 -1.196578344 0 -2.2467966876 -3.9760716388 0.7561198226 0 -2.4651638429 -3.1347569155 -0.7715015393 0 0.6852935376 -2.137629949 -0.744156346 0 -4.964325438 -3.3722717152 -0.5568532999 0 -4.1762721277 -4.9528091903 -0.510949018 0 -4.754632921 -4.2101275623 0.9849547745 0 4.2848211173 1.049416289 0.3802551304 0 3.055908511 -2.8608029607 -0.8952321243 0 -1.8233134151 3.3266656014 0.3308814121 0 -5.1934354883 1.5588332943 -1.367692148 Gaussian 16 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF75/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF75 gas 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1159 A 1027 A 1027 1497 1159 89 89 2141.9922277579 39 39 39 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 -0.0471299108 0.000000 5.382622 0.000000 4.591423 6.694558 0.000000 3.037438 6.730275 2.279469 0.000000 4.367221 8.221680 2.897579 2.822520 0.000000 5.676349 9.091143 3.151718 3.783725 1.359635 0.000000 5.781495 10.229216 4.564610 4.037820 2.194414 2.265826 0.000000 3.204599 6.090143 1.409778 1.425321 2.475983 3.313806 4.323173 0.000000 5.143414 7.355400 1.440268 2.321851 3.682028 3.869773 4.792543 2.318401 0.000000 4.444901 7.727386 2.295188 1.433338 3.268656 3.796691 3.981200 2.317992 1.524207 0.000000 6.579325 8.649817 2.409499 3.666732 4.271980 3.966698 4.986406 3.597011 1.516811 2.575640 0.000000 3.436228 6.805579 2.377738 2.451142 1.448081 2.456976 3.599533 1.546994 3.505411 3.343206 4.448371 0.000000 2.775013 4.558260 2.432358 2.417681 3.815581 4.699336 5.761619 1.533059 3.284789 3.471337 4.666104 2.534392 0.000000 7.471356 8.641806 2.980829 4.802691 5.222277 4.747693 6.194553 4.367161 2.545949 3.934129 1.531903 5.185924 5.145470 0.000000 1.761565 4.011626 3.753886 3.004119 4.525605 5.628165 6.348811 2.591159 4.461296 4.295124 5.917468 3.248192 1.401470 6.503787 0.000000 4.044634 4.013501 2.731693 3.546593 4.776067 5.391193 6.793252 2.522683 3.584907 4.268181 4.777121 3.503054 1.397829 4.836879 2.390889 0.000000 8.898781 10.109610 4.370904 6.130772 6.191540 5.444059 6.821291 5.755773 3.906360 5.121075 2.545981 6.390608 6.635502 1.530526 8.000415 6.323608 0.000000 2.683968 2.717303 4.861730 4.324961 5.858687 6.916290 7.730596 3.869071 5.549123 5.535898 6.992526 4.514343 2.439779 7.397257 1.392854 2.774462 8.915595 0.000000 4.542145 2.727232 4.115223 4.723262 6.055977 6.721704 8.102862 3.824035 4.864780 5.515347 6.046406 4.703285 2.440871 5.966359 2.782635 1.390420 7.428694 2.419058 0.000000 4.479631 9.006113 3.868367 3.045211 1.352852 2.214925 1.320338 3.294578 4.284728 3.404930 4.863061 2.519042 4.624173 6.054194 5.088545 5.761386 6.947519 6.462545 7.010130 0.000000 3.988015 1.754905 4.990263 5.020773 6.500309 7.375024 8.498485 4.335305 5.700783 6.038020 7.032310 5.102179 2.803387 7.152325 2.398256 2.392021 8.650197 1.389557 1.389440 7.294629 0.000000 6.330988 10.210426 4.139494 4.338121 2.090957 1.322081 1.363895 4.255523 4.511434 4.136193 4.424940 3.486011 5.727115 5.404840 6.554171 6.534545 5.891698 7.901587 7.884050 2.096199 8.474239 0.000000 5.265204 6.800001 2.074380 2.766128 4.623432 4.911480 5.826944 2.786874 1.099272 2.165168 2.168563 4.202427 3.259497 2.780859 4.368294 3.302523 4.213921 5.255573 4.400428 5.224989 5.253758 5.601795 0.000000 4.985274 8.666119 2.777797 2.084708 2.885482 3.228469 3.071687 2.869172 2.176242 1.095678 2.683166 3.435117 4.248237 4.161129 5.060528 5.102809 5.114456 6.377770 6.411766 2.783968 6.944804 3.272766 3.060252 0.000000 4.741852 7.959584 3.234556 2.052335 4.268190 4.838904 4.726845 3.184076 2.201673 1.090314 3.142311 4.314632 4.061411 4.490274 4.692039 4.828695 5.624681 5.827548 5.940261 4.199903 6.357850 5.042124 2.415971 1.788942 0.000000 6.697478 9.230383 2.615195 3.796838 3.689880 3.142954 4.155324 3.698152 2.127416 2.774792 1.095123 4.178415 4.991146 2.165111 6.219087 5.265596 2.783226 7.400500 6.609420 4.237050 7.552759 3.458695 3.054586 2.462918 3.518648 0.000000 7.120603 9.291512 3.345781 4.129957 5.036882 4.776935 5.412510 4.375524 2.132008 2.812531 1.097344 5.314786 5.413574 2.166866 6.569009 5.572944 2.788688 7.631714 6.783077 5.400252 7.709930 5.003923 2.521730 2.875302 3.020388 1.767030 0.000000 4.193516 6.750021 2.555525 3.366700 2.067650 2.570919 4.236331 2.160406 3.909937 4.115689 4.672111 1.088957 2.831570 5.107273 3.683140 3.416952 6.251939 4.763364 4.558192 3.339400 5.115256 3.807814 4.566361 4.217830 5.133733 4.388144 5.660096 0.000000 2.724228 6.580867 3.321039 2.798681 2.071217 3.275157 3.965725 2.174184 4.363131 3.967996 5.436239 1.088392 2.704737 6.221791 2.919499 3.850099 7.461900 4.140973 4.850115 2.728109 4.953538 4.133040 4.952422 4.096404 4.806536 5.195191 6.239550 1.778459 0.000000 7.583615 8.218878 3.359412 5.046512 5.941672 5.642883 7.027716 4.659944 2.777111 4.222991 2.158809 5.709003 5.165566 1.097071 6.475432 4.675325 2.163423 7.218749 5.640227 6.762546 6.844859 6.347137 2.560269 4.678179 4.590456 3.066581 2.511008 5.660472 6.678469 0.000000 7.178206 8.145222 2.625345 4.766216 4.847763 4.345949 6.106205 4.022465 2.761557 4.185143 2.148256 4.664767 4.713674 1.094083 6.112031 4.299736 2.162636 6.966621 5.426422 5.868423 6.661979 5.213243 3.074042 4.425147 4.918455 2.500259 3.060027 4.387573 5.709423 1.757590 0.000000 4.904652 4.871272 2.299979 3.782743 4.733746 5.082092 6.700209 2.671553 3.160884 4.181924 4.096674 3.635827 2.132121 3.915168 3.367590 1.081952 5.359698 3.856387 2.144382 5.824185 3.375350 6.250303 2.922816 4.942691 4.825718 4.614503 4.958343 3.390645 4.245339 3.771982 3.304602 0.000000 9.028163 10.634168 4.521426 6.253214 5.844091 4.910386 6.281315 5.857278 4.219779 5.269087 2.807688 6.241949 6.901474 2.176270 8.261962 6.725786 1.094258 9.271750 7.916011 6.567862 9.105021 5.241451 4.764870 5.049216 5.888420 2.598774 3.149240 6.072194 7.325675 3.077895 2.519582 5.785985 0.000000 9.590876 10.287345 5.029916 6.958688 6.984614 6.208988 7.762023 6.439112 4.719392 6.046641 3.499303 7.061798 7.161232 2.181039 8.547105 6.654874 1.093186 9.350948 7.637818 7.846873 8.934848 6.758863 4.891502 6.118469 6.557827 3.787310 3.792307 6.788100 8.132573 2.506463 2.510198 5.622672 1.766701 0.000000 9.355906 10.698185 4.987194 6.468855 6.781013 6.090512 7.178074 6.315110 4.229046 5.295648 2.812056 7.060596 7.222391 2.180384 8.538490 6.978675 1.094835 9.467914 8.071704 7.376983 9.246436 6.369662 4.450149 5.267547 5.611517 3.144007 2.608352 7.053409 8.107659 2.529109 3.079485 6.072715 1.767242 1.767429 0.000000 2.789260 2.859559 5.838351 5.023057 6.552504 7.698800 8.317023 4.740033 6.475291 6.294832 7.949700 5.260740 3.415749 8.430742 2.150741 3.855511 9.951273 1.081056 3.399669 7.015630 2.152375 8.616036 6.187747 7.106759 6.499548 8.332943 8.542593 5.578772 4.710507 8.249778 8.024721 4.937425 10.294475 10.412063 10.475695 0.000000 5.623810 2.871272 4.715526 5.627724 6.867249 7.390710 8.927926 4.678565 5.416116 6.267308 6.431914 5.550045 3.420000 6.099290 3.864592 2.155884 7.481375 3.398519 1.081961 7.897619 2.149874 8.591780 4.866228 7.165513 6.682644 7.059740 7.165151 5.268842 5.790915 5.664757 5.529249 2.483066 8.043647 7.538475 8.146185 4.292658 0.000000 3.821919 8.755053 4.329295 2.937826 2.136832 3.239988 2.149980 3.457679 4.672693 3.562921 5.478357 2.838813 4.581313 6.733640 4.758264 5.862140 7.736879 6.103791 7.008026 1.078560 7.094619 3.154817 5.479022 3.121173 4.169086 5.000940 5.933614 3.810893 2.682958 7.327355 6.586137 6.107974 7.451831 8.648398 8.113180 6.519019 7.974643 0.000000 7.404258 11.141656 4.869458 5.289764 3.131599 2.100424 2.154252 5.190141 5.136429 4.897895 4.741182 4.475059 6.668466 5.600299 7.570241 7.369370 5.804407 8.905349 8.731950 3.137242 9.408718 1.079314 6.234580 3.973189 5.758191 3.675102 5.243398 4.662490 5.170250 6.620304 5.461566 6.972237 5.002574 6.646060 6.245671 9.651537 9.370597 4.167506 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3545308 0.1513524 0.1175242 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= 1027 RedAO= T EigKep= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.47D-07 NBFU= 1024 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= 1128 1128 1128 1128 1128 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24947874620 -1817.31694725576 -0.067468509563 -1817.31671287251 0.000234383254 -1817.31747518779 -0.000762315285 -1817.31750244643 -0.000027258635 -1817.31750997045 -0.000007524025 -1817.31751104236 -0.000001071906 -1817.31751110573 -0.000000063369 -1817.31751111767 -0.000000011938 -1817.31751111876 -0.000000001095 -1817.31751111894 -0.000000000181 -1817.31751111880 0.000000000141 -1817.31751111846 0.000000000343 -1817.31751112 13 1.811068831482e+03 -8.559971736902e+03 2.789640296455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT41125.100S Thu Sep 16 04:27:03 2021 GINC-DEPAZ04 PAULAPLA 16-Sep-2021 0 Single Point propiconazole_RS CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3175111 RMSD=3.096e-09 Dipole=0.3229286,-0.9724825,0.3341732 Quadrupole=-5.6065663,2.3313425,3.2752238,8.1961849,-3.3239966,-1.8055944 PG=C01 [X(C15H17Cl2N3O2)] 0 1.8643969667 2.3962897954 0.7080487818 0 5.4902863159 -1.4366483232 -0.3569095383 0 -1.1820189241 -0.9260175659 -0.1653291083 0 -0.6569483999 0.788786719 1.2416981256 0 -2.0840402162 1.6916124668 -1.0199236541 0 -3.1599004484 1.0782240357 -1.5810725189 0 -3.8211792948 2.7970619334 -0.261119387 0 -0.3629188507 0.2132240054 -0.0286612817 0 -1.7120403567 -1.2763219184 1.1272407419 0 -1.7693596096 0.0854775466 1.8094608917 0 -3.0439274522 -1.9786527161 0.9441492754 0 -0.7385566743 1.179718125 -1.176692015 0 1.1238200353 -0.1550879328 -0.0936469815 0 -2.9262712987 -3.3148207089 0.204190122 0 2.1642162145 0.7331587446 0.2108412589 0 1.4792458316 -1.4453494729 -0.4971609677 0 -4.2809212891 -4.0029145871 0.0199040596 0 3.5003990883 0.3474734272 0.1340004763 0 2.804970353 -1.8555153805 -0.5836766945 0 -2.5040944943 2.7087847509 -0.2330799479 0 3.8072638357 -0.9487497909 -0.2616100802 0 -4.1715794381 1.780336272 -1.0999871211 0 -0.9910008882 -1.9279097911 1.6409866662 0 -2.7058489018 0.6060093351 1.5802349118 0 -1.6254693558 0.0408562073 2.8893169349 0 -3.7086197533 -1.30487119 0.3932429998 0 -3.4866218161 -2.1383628847 1.9354500571 0 -0.6847391093 0.6412171426 -2.1216515052 0 -0.0466014551 2.0195984401 -1.196578344 0 -2.2467966876 -3.9760716388 0.7561198226 0 -2.4651638429 -3.1347569155 -0.7715015393 0 0.6852935376 -2.137629949 -0.744156346 0 -4.964325438 -3.3722717152 -0.5568532999 0 -4.1762721277 -4.9528091903 -0.510949018 0 -4.754632921 -4.2101275623 0.9849547745 0 4.2848211173 1.049416289 0.3802551304 0 3.055908511 -2.8608029607 -0.8952321243 0 -1.8233134151 3.3266656014 0.3308814121 0 -5.1934354883 1.5588332943 -1.367692148