Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF148 gas EM64L-G16RevC.01 3-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-2617236/Gau-35808.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617236/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF148/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_RR CONF148 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 1.727 1.7241 1.3924 1.4176 1.4004 1.4118 1.3363 1.4358 1.3424 1.3098 1.3074 1.3509 1.5365 1.5258 1.5216 1.5141 1.0991 1.0987 1.0896 1.5247 1.0931 1.0948 1.0914 1.0877 1.3944 1.3911 1.5215 1.0948 1.094 1.3871 1.3842 1.0808 1.0909 1.0908 1.0897 1.3834 1.0806 1.3833 1.0807 1.0785 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 39 110.1753 107.8737 121.4341 109.5912 128.7617 102.6895 102.5565 107.1296 111.3282 110.2182 107.0896 110.918 110.0823 102.0119 110.1816 109.5859 114.7943 110.3208 109.6611 102.8522 111.2881 108.621 111.3331 113.8247 108.8101 112.3941 108.8855 109.1687 109.5468 110.1232 106.5436 111.4092 109.4036 108.0028 109.1704 110.6554 108.1309 123.1916 119.5 117.2945 112.3797 110.0928 109.5454 109.0857 109.5396 105.9949 121.8756 116.6057 121.5143 122.206 119.0802 118.7133 111.2635 111.1994 111.4541 107.4843 107.6166 107.6269 119.4102 120.0283 120.5614 118.9488 120.462 120.5892 110.242 123.1493 126.6071 119.3773 120.0059 120.6158 114.918 121.7654 123.3135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2.0304 114.7426 -122.8038 19.8312 142.1752 -97.0769 -18.6558 -138.189 101.6727 30.149 -89.1496 151.0851 -175.589 -0.4533 92.9062 -146.2928 -28.8168 -81.2134 39.5876 157.0636 0.5646 -179.853 175.2406 -5.177 0.2126 -179.1745 -0.3992 -179.9637 0.1126 179.489 -56.264 -177.2016 63.907 60.5333 -60.4043 -179.2956 -178.796 60.2664 -58.6249 -48.1485 133.2447 -166.6244 14.7688 75.0353 -103.5715 -29.9247 89.3426 -147.2322 -149.0568 -29.7895 93.6357 86.4516 -154.2811 -30.8559 179.066 57.5044 -58.442 -66.4754 171.963 56.0167 58.3632 -63.1983 -179.1447 -178.3658 59.8207 -56.3607 -57.1823 -178.9958 64.8228 59.6828 -62.1307 -178.3121 -0.4842 -179.7031 178.1513 -1.0676 179.7531 -0.5004 1.065 -179.1885 -60.0642 59.7197 179.8125 62.3206 -177.8955 -57.8027 177.9274 -62.2887 57.8041 -178.9237 1.0322 0.3344 -179.7096 -0.3202 179.6483 179.9324 -0.099 -179.9052 0.4552 0.1391 -179.5005 179.8995 -0.4632 -0.069 179.5683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2151.8767359167 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= 2.18D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.92D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00440 0.00480 0.00504 0.00579 0.00707 0.00950 0.01193 0.01555 0.01822 0.02203 0.02242 0.02265 0.02282 0.02301 0.02304 0.02310 0.02573 0.02616 0.02740 0.03559 0.03615 0.03655 0.03868 0.04168 0.04504 0.04885 0.04921 0.04995 0.05157 0.05549 0.05588 0.05616 0.05843 0.06836 0.08317 0.08351 0.08405 0.09341 0.09809 0.10487 0.10937 0.11231 0.12204 0.12249 0.12795 0.14974 0.15549 0.15997 0.15999 0.16000 0.16001 0.16004 0.16016 0.16072 0.16321 0.18649 0.20990 0.21872 0.21920 0.22106 0.22421 0.23514 0.24584 0.24715 0.24996 0.25109 0.25504 0.27756 0.29200 0.29633 0.30007 0.30334 0.31035 0.32878 0.32938 0.33814 0.34256 0.34288 0.34299 0.34400 0.34459 0.34683 0.34710 0.34731 0.34829 0.34920 0.35025 0.35302 0.35882 0.35914 0.35949 0.36206 0.36374 0.37922 0.39733 0.40614 0.40867 0.43459 0.43610 0.44938 0.45904 0.47974 0.48362 0.48403 0.49894 0.52544 0.54323 0.54961 0.61225 0.67766 -1.07869743e-07 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 3.32127 3.31688 2.66858 2.72047 2.69667 2.70739 2.56876 2.73858 2.55684 2.49822 2.49491 2.57805 2.92259 2.89470 2.88257 2.86705 2.07237 2.07371 2.05882 2.89781 2.06821 2.07085 2.06224 2.05374 2.64978 2.64125 2.89307 2.07265 2.07169 2.63310 2.62780 2.04427 2.06805 2.06773 2.06563 2.62535 2.04293 2.62551 2.04460 2.03725 2.03943 1.90409 1.88511 2.11834 1.91034 2.24842 1.78918 1.79214 1.86486 1.95632 1.91408 1.85675 1.93879 1.93158 1.76891 1.90561 1.90430 2.02760 1.92336 1.92553 1.79636 1.92700 1.88375 1.94023 1.99097 1.92085 1.96696 1.88658 1.89631 1.91876 1.92789 1.86399 1.94678 1.90648 1.88050 1.89140 1.92615 1.91241 2.15722 2.07641 2.04948 1.96195 1.91477 1.90838 1.90813 1.91316 1.85436 2.13298 2.03024 2.11996 2.13238 2.06199 2.08880 1.93843 1.93634 1.94407 1.87836 1.88198 1.88198 2.08006 2.09686 2.10626 2.07200 2.10976 2.10143 1.92614 2.14000 2.21699 2.07938 2.09141 2.11239 2.00694 2.12384 2.15236 -0.21027 1.81721 -2.31325 0.49498 2.64356 -1.53395 -0.19330 -2.28605 1.89381 0.48942 -1.58278 2.60022 -3.04046 -0.00727 1.66707 -2.52569 -0.44947 -1.34319 0.74724 2.82345 0.00815 -3.12311 3.03089 -0.10037 0.00432 -3.12661 -0.00509 3.12561 0.00036 3.13108 -0.96955 -3.06886 1.12023 1.06283 -1.03648 -3.13058 -3.11239 1.07149 -1.02261 -0.91465 2.24050 -2.97214 0.18302 1.25256 -1.87547 -0.58944 1.47350 -2.62531 -2.65191 -0.58896 1.59541 1.42543 -2.79481 -0.61044 3.12776 1.00367 -1.01291 -1.16963 2.98947 0.97288 1.03513 -1.08896 -3.10555 -3.10167 1.05445 -0.97272 -0.99591 -3.12297 1.13304 1.05678 -1.07028 -3.09745 -0.00472 3.14057 3.12350 -0.01439 -3.14156 -0.00602 0.01275 -3.13488 -1.04198 1.04639 -3.14009 1.08884 -3.10597 -1.00927 3.11496 -1.07985 1.01685 -3.13171 0.01036 0.00640 -3.13473 -0.00306 3.13724 -3.13851 0.00179 -3.14061 0.00389 0.00051 -3.13818 3.13898 -0.00554 -0.00133 3.13734 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00005 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00006 -0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00006 0.00004 0.00003 0.00012 0.00002 0.00006 -0.00003 -0.00004 -0.00004 -0.00016 -0.00005 -0.00013 0.00014 0.00013 0.00013 -0.00009 -0.00009 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00022 0.00003 -0.00022 0.00003 0.00037 -0.00009 0.00041 0.00015 -0.00049 -0.00004 -0.00009 -0.00010 -0.00010 -0.00019 -0.00020 -0.00020 -0.00011 -0.00012 -0.00012 0.00004 0.00003 0.00004 0.00003 0.00001 0.00001 -0.00006 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00001 -0.00005 -0.00000 0.00003 0.00006 0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00005 -0.00006 0.00001 0.00003 0.00002 0.00005 0.00001 -0.00002 0.00003 0.00000 3.32130 3.31694 2.66856 2.72049 2.69670 2.70740 2.56878 2.73858 2.55681 2.49819 2.49492 2.57804 2.92256 2.89468 2.88251 2.86705 2.07238 2.07371 2.05882 2.89780 2.06821 2.07085 2.06224 2.05374 2.64976 2.64127 2.89307 2.07265 2.07169 2.63310 2.62780 2.04427 2.06805 2.06773 2.06563 2.62534 2.04292 2.62549 2.04460 2.03725 2.03944 1.90412 1.88510 2.11833 1.91030 2.24848 1.78924 1.79218 1.86483 1.95626 1.91409 1.85671 1.93885 1.93164 1.76890 1.90561 1.90429 2.02759 1.92337 1.92553 1.79634 1.92702 1.88376 1.94024 1.99096 1.92084 1.96696 1.88658 1.89632 1.91875 1.92789 1.86399 1.94673 1.90650 1.88050 1.89141 1.92618 1.91239 2.15720 2.07647 2.04944 1.96194 1.91478 1.90838 1.90812 1.91315 1.85435 2.13295 2.03022 2.12001 2.13239 2.06199 2.08878 1.93843 1.93635 1.94407 1.87836 1.88198 1.88198 2.08002 2.09689 2.10628 2.07199 2.10976 2.10144 1.92614 2.14001 2.21698 2.07937 2.09139 2.11242 2.00688 2.12388 2.15238 -0.21015 1.81723 -2.31319 0.49495 2.64353 -1.53399 -0.19345 -2.28610 1.89368 0.48956 -1.58265 2.60035 -3.04055 -0.00736 1.66706 -2.52570 -0.44949 -1.34321 0.74722 2.82343 0.00794 -3.12308 3.03067 -0.10034 0.00468 -3.12669 -0.00468 3.12575 -0.00014 3.13105 -0.96964 -3.06896 1.12012 1.06264 -1.03668 -3.13078 -3.11250 1.07137 -1.02273 -0.91461 2.24054 -2.97210 0.18305 1.25257 -1.87546 -0.58950 1.47346 -2.62537 -2.65196 -0.58900 1.59535 1.42537 -2.79486 -0.61050 3.12775 1.00367 -1.01291 -1.16965 2.98946 0.97287 1.03512 -1.08895 -3.10554 -3.10167 1.05445 -0.97273 -0.99592 -3.12298 1.13303 1.05677 -1.07029 -3.09747 -0.00477 3.14056 3.12346 -0.01439 -3.14154 -0.00596 0.01278 -3.13483 -1.04200 1.04639 -3.14010 1.08884 -3.10596 -1.00926 3.11495 -1.07985 1.01684 -3.13169 0.01036 0.00637 -3.13476 -0.00307 3.13721 -3.13856 0.00172 -3.14060 0.00392 0.00053 -3.13813 3.13899 -0.00556 -0.00130 3.13734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.000560 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.374652e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.7575 1.7552 1.4122 1.4396 1.427 1.4327 1.3593 1.4492 1.353 1.322 1.3203 1.3642 1.5466 1.5318 1.5254 1.5172 1.0967 1.0974 1.0895 1.5335 1.0945 1.0958 1.0913 1.0868 1.4022 1.3977 1.5309 1.0968 1.0963 1.3934 1.3906 1.0818 1.0944 1.0942 1.0931 1.3893 1.0811 1.3894 1.082 1.0781 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.0966 108.0086 121.3721 109.4542 128.8253 102.5126 102.6823 106.8489 112.0888 109.6685 106.3839 111.0847 110.6714 101.351 109.1834 109.1082 116.1729 110.2004 110.3245 102.9237 110.4092 107.9312 111.1667 114.0741 110.0567 112.6985 108.0929 108.6506 109.9367 110.4598 106.7988 111.542 109.2333 107.7445 108.369 110.3604 109.5729 123.5997 118.9694 117.4266 112.4114 109.708 109.3422 109.3278 109.6158 106.2467 122.2106 116.3243 121.4647 122.1765 118.1434 119.6792 111.0638 110.9441 111.3873 107.6222 107.8296 107.8295 119.1788 120.1412 120.6799 118.717 120.8801 120.4028 110.3598 122.6132 127.024 119.1398 119.8289 121.031 114.9892 121.6869 123.3209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.3665 -179.6066 -0.1751 179.7508 -179.8235 0.1024 -179.9437 0.2229 0.0293 -179.8042 179.8502 -0.3174 -0.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0461710107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.327465 0.000000 2.933725 6.678025 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4.490026 5.031852 3.247157 1.402201 6.491895 0.000000 4.041858 4.013479 3.533624 2.734268 4.742589 5.773042 6.547518 2.524665 4.323998 3.637979 5.247320 3.498450 1.397691 6.390898 2.392731 0.000000 7.334502 10.332606 4.956299 5.931179 6.903766 6.751168 6.971551 6.106780 3.901914 4.591932 2.546638 7.178055 6.910180 1.530947 7.435287 7.517140 0.000000 2.683729 2.717662 4.316838 4.868378 5.893068 6.493042 8.009139 3.864821 5.586494 5.591129 6.151846 4.512398 2.438716 7.589727 1.393379 2.773845 8.422067 0.000000 4.540539 2.727111 4.710829 4.117676 6.030096 7.017834 7.906908 3.825072 5.580156 4.926865 6.332613 4.698938 2.440752 7.503586 2.784945 1.390573 8.496414 2.418773 0.000000 5.738699 9.086125 3.731942 3.011584 1.353023 2.214397 1.320252 3.272061 3.578155 3.604453 5.000117 2.527741 4.675199 5.543975 5.647339 5.332735 7.025887 6.934817 6.677620 0.000000 3.987129 1.755220 5.009964 4.994762 6.504069 7.310914 8.540758 4.333556 6.100341 5.757274 6.712526 5.098709 2.802676 8.029242 2.399819 2.391781 8.897451 1.389276 1.389362 7.364884 0.000000 5.826667 10.176057 4.098860 4.472742 2.091443 1.322003 1.364245 4.268677 3.941280 4.682183 4.998172 3.483537 5.709559 5.505808 6.333903 6.705377 6.778868 7.709338 8.019730 2.096448 8.444857 0.000000 4.931417 8.666572 2.075752 2.746122 2.728943 2.802074 3.102274 2.804098 1.096651 2.164421 2.158766 3.295238 4.216117 2.787997 5.027508 5.088968 4.197882 6.358254 6.407836 2.914865 6.937105 2.974699 0.000000 5.336297 6.955824 2.760556 2.086458 4.563453 5.307428 5.446899 2.832829 2.177119 1.097361 2.701173 4.221151 3.369120 3.271581 4.479936 3.438842 4.470337 5.387888 4.551598 4.672925 5.403333 5.739656 3.062493 0.000000 6.154455 8.348044 3.240425 2.049557 3.878463 4.639297 4.102841 3.195041 2.206718 1.089481 3.142366 4.074377 4.287829 3.247192 5.521697 4.473104 4.712546 6.619584 5.764872 3.510349 6.707749 4.694401 2.426183 1.791982 0.000000 4.726643 8.608190 2.615467 4.370520 4.751414 4.468938 5.421388 3.987841 2.128615 3.488878 1.094452 4.878368 4.838250 2.166526 5.148551 5.819093 2.771250 6.293492 6.859951 5.304878 7.050372 4.891531 2.481296 3.704337 4.078768 0.000000 4.843813 7.577101 2.628835 3.829717 5.243263 5.397311 6.137768 3.709281 2.136840 2.793878 1.095847 5.024353 4.209525 2.174201 4.684603 4.854098 2.807002 5.629666 5.775207 5.710335 6.102559 5.912909 3.053792 2.487778 3.523625 1.758396 0.000000 4.108229 6.640041 3.369233 2.600126 2.081591 3.269999 3.993729 2.155583 4.126966 3.929664 5.564888 1.091290 2.759717 6.629550 3.587703 3.350180 8.028320 4.654421 4.472314 2.763827 5.010354 4.143236 4.144378 4.623598 4.423203 5.866026 5.826539 0.000000 2.733894 6.675936 2.760381 3.334381 2.059442 2.538685 4.226704 2.177745 3.877031 4.311738 5.087193 1.086791 2.765598 6.357615 2.982112 3.925645 7.594185 4.219341 4.939336 3.341435 5.043688 3.783325 3.880075 4.980626 5.017203 5.063708 5.380176 1.779513 0.000000 6.958606 9.479330 4.110122 4.284051 5.720550 5.944627 5.742065 4.877881 2.791451 2.857456 2.165363 5.983526 5.791847 1.096798 6.668024 6.166493 2.158301 7.701015 7.267408 5.594083 7.953934 5.923583 3.144867 2.793208 2.715400 3.071083 2.516017 6.644190 6.654317 0.000000 6.859927 10.303155 4.072760 4.727680 5.224300 5.074374 4.914115 5.054425 2.749365 3.497561 2.160307 5.817412 6.232642 1.096290 6.978496 6.918928 2.161605 8.178929 8.128063 5.123172 8.679905 4.858357 2.545774 3.885791 3.354922 2.525470 3.072914 6.631320 6.362977 1.754316 0.000000 4.902378 4.870058 3.770011 2.299742 4.672386 5.829097 6.217989 2.677879 4.234942 3.215273 5.256029 3.633095 2.133108 6.197733 3.369753 1.081783 7.414952 3.855612 2.143276 4.988168 3.374329 6.587965 4.933177 3.042991 3.853777 5.976924 4.951385 3.360041 4.313092 5.817334 6.674237 0.000000 7.294351 9.830621 5.122343 6.091456 7.390479 7.344546 7.703893 6.234889 4.231888 4.768814 2.808277 7.462359 6.811760 2.178473 7.267159 7.314195 1.094364 8.110309 8.154680 7.601022 8.510170 7.521224 4.764871 4.399137 5.023327 3.119842 2.624542 8.276963 7.854566 2.523081 3.077734 7.267705 0.000000 7.207495 10.639389 5.097905 6.416892 7.014784 6.659084 7.105554 6.380107 4.207776 5.182958 2.808356 7.334075 7.198870 2.176845 7.562123 7.968426 1.094195 8.575825 8.941070 7.261559 9.203530 6.711189 4.392687 5.169739 5.399134 2.586333 3.170538 8.271428 7.613644 3.074254 2.521951 7.979080 1.766330 0.000000 8.387432 11.281277 5.890787 6.637875 7.613178 7.465276 7.412866 6.968846 4.713527 5.246881 3.500366 8.000583 7.835384 2.181547 8.444775 8.365050 1.093084 9.437300 9.366242 7.573866 9.850045 7.328808 4.884665 5.141153 5.163386 3.779846 3.807984 8.810690 8.485971 2.498233 2.505092 8.162316 1.767769 1.767631 0.000000 2.790117 2.859934 5.016809 5.845598 6.604615 7.050851 8.749203 4.734745 6.341805 6.513807 6.782033 5.259560 3.414632 8.262214 2.150113 3.854908 8.982168 1.081071 3.399379 7.737787 2.152085 8.317396 7.086199 6.315557 7.565663 6.780340 6.245277 5.465665 4.782082 8.469606 8.855962 4.936667 8.642830 9.032207 10.031243 0.000000 5.622218 2.871152 5.614373 4.715758 6.824396 7.896650 8.586851 4.680740 6.335979 5.484270 7.074978 5.545253 3.419939 8.125455 3.866900 2.156088 9.109372 3.398333 1.081957 7.329419 2.149990 8.826964 7.169261 5.017449 6.205547 7.697545 6.480294 5.191971 5.882571 7.764014 8.776748 2.481545 8.720064 9.643994 9.916257 4.292488 0.000000 6.208853 8.908877 4.146203 2.783624 2.136636 3.239078 2.149277 3.415305 3.936288 3.520594 5.399478 2.853014 4.676195 5.867197 5.813803 5.052906 7.391334 7.002282 6.376975 1.078065 7.229654 3.154541 3.466222 4.514781 3.284772 5.882353 5.995963 2.734359 3.825623 5.715799 5.537917 4.526224 7.893507 7.766876 7.891384 7.894311 6.894171 0.000000 6.451708 11.073743 4.846543 5.462029 3.131884 2.100303 2.154868 5.209865 4.616296 5.519309 5.441916 4.470315 6.634101 5.821013 7.153878 7.692255 6.947055 8.534012 8.993918 3.137524 9.351519 1.079221 3.596838 6.550624 5.496857 5.176256 6.426535 5.176294 4.631948 6.359649 5.053823 7.610035 7.777254 6.746015 7.434885 9.069057 9.830279 4.167288 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3488204 0.1414035 0.1230559 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= 614 614 614 614 614 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 2131.2059396530 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 -0.0459221305 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2135.0738765620 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 -0.0463400524 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2136.2007741402 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 -0.0466666737 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2135.5687587957 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 -0.0467407839 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2135.6145332250 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 -0.0466431838 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2136.2335005963 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 -0.0467040282 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2135.6105456625 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 -0.0466823109 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2135.1469909058 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 -0.0466439051 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2135.3259147358 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 -0.0466920514 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2135.3375681774 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 -0.0466911970 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2135.4045460795 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 -0.0466935097 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= 2.19D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.60D-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= 609 609 609 609 609 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69373050336 -1816.89491161442 -0.201181111066 -1817.19915625596 -0.304244641534 -1817.21999123387 -0.020834977918 -1817.23828686973 -0.018295635853 -1817.23906348215 -0.000776612427 -1817.23914836022 -0.000084878066 -1817.23915667912 -0.000008318898 -1817.23915724012 -0.000000561004 -1817.23915731307 -0.000000072951 -1817.23915731648 -0.000000003404 -1817.23915731825 -0.000000001774 -1817.23915731832 -0.000000000074 -1817.23915731829 0.000000000030 -1817.23915731828 0.000000000012 -1817.23915732 15 1.812064756865e+03 -8.580149697225e+03 2.799015218135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. -4.71637778e-01 8.68614408e-01 -8.66489028e-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 -0.000937143 0.002921713 0.014580245 0.002659680 -0.014275077 -0.002011238 -0.005049415 -0.002546615 0.013106553 0.007534278 0.005582510 -0.012436784 0.004703338 -0.009129011 -0.006950650 -0.002901649 -0.006078998 0.018206499 -0.002176951 0.014624419 -0.004659930 0.010636359 -0.007144477 0.001224768 -0.008369559 0.006275890 -0.002361501 -0.009940668 0.002609442 -0.005693879 -0.000876249 -0.001336409 0.002297523 0.007176916 -0.004606894 0.001091128 0.000176007 0.000101558 -0.000967845 -0.000554473 0.002086810 -0.002022502 0.000829622 -0.001931411 -0.003906938 0.000003803 0.002413913 -0.005069950 -0.003250488 -0.000463825 0.000553284 0.000150563 -0.003727624 0.003681962 0.000520264 -0.000460605 -0.005443806 0.005073213 -0.002565706 -0.016144002 -0.001106994 0.006137032 0.001154996 -0.005514903 0.013211993 0.010940836 0.001917889 -0.000508766 0.000240886 0.000953155 -0.001175672 0.000731164 0.000829469 0.000496783 -0.000044760 0.000928017 0.000155299 0.001194189 0.001057200 -0.000943216 -0.000344765 -0.000986868 0.000134547 -0.001525718 -0.001676590 -0.000372239 0.000354884 0.000606473 -0.000300200 -0.001477034 0.000437006 0.001630784 0.000567671 -0.000606399 0.001959728 0.000202485 -0.000065295 -0.002313840 -0.000587576 -0.000061057 0.000227429 0.002365124 -0.001771730 0.001269120 -0.001064917 0.000014332 -0.000336056 0.000441439 0.000252403 -0.000901965 -0.000771739 -0.000391951 -0.001020841 0.000083172 -0.000221609 0.000300478 0.000466724 0.018206499 0.005056433 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24381570087 -1817.24382386950 -0.000008168630 -1817.24382375948 0.000000110022 -1817.24382397032 -0.000000210836 -1817.24382397548 -0.000000005161 -1817.24382397675 -0.000000001274 -1817.24382397713 -0.000000000382 -1817.24382397722 -0.000000000090 -1817.24382397710 0.000000000122 -1817.24382397700 0.000000000107 -1817.24382398 10 1.811390090957e+03 -8.546711882181e+03 2.782720114677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT132893.900S Fri Sep 3 14:36:01 2021 -2.73044962e-01 8.22095751e-01 -8.54963726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.243824 2.124E-9 1.317E-5 7.9554512,-12.0674793,4.1120281,-3.0447849,-0.4904963,-0.6145325 C01 [X(C15H17Cl2N3O2)] -0.5305164 -0.4086592 -1.0163208 0.000001088 0.000003318 0.000007359 0.000004682 -0.000014819 -0.000002716 0.000020300 0.000007459 -0.000022719 -0.000011067 0.000025973 0.000002664 -0.000004448 -0.000013237 -0.000038306 -0.000029620 0.000017956 -0.000016698 -0.000055892 -0.000025406 -0.000003845 0.000006843 -0.000028922 0.000026368 0.000000353 -0.000005512 -0.000011081 0.000002834 0.000000232 0.000016781 0.000000961 0.000004436 -0.000001210 -0.000020732 0.000009717 0.000001556 -0.000005014 0.000013236 0.000007790 0.000002154 -0.000005492 0.000003446 -0.000001217 -0.000005935 -0.000027251 0.000002604 -0.000012293 -0.000001167 0.000002783 0.000000246 -0.000000361 0.000003183 -0.000011647 0.000013328 0.000006003 -0.000010137 0.000000711 0.000042747 -0.000003940 0.000015705 -0.000008935 0.000029403 -0.000001943 0.000047072 0.000017181 0.000033468 0.000000237 0.000006188 0.000002641 -0.000004699 0.000000391 -0.000002338 -0.000005729 -0.000001239 -0.000003395 -0.000000204 0.000000068 -0.000000467 -0.000001307 -0.000001530 0.000001147 0.000003646 -0.000004378 0.000002300 0.000006334 0.000002023 0.000000545 -0.000002432 0.000001267 -0.000000266 -0.000000638 0.000001323 -0.000000195 0.000003762 -0.000004020 0.000000604 -0.000000954 -0.000001158 0.000000694 -0.000000804 -0.000000515 0.000000972 -0.000001528 -0.000000179 0.000000712 0.000001808 0.000002412 -0.000002735 -0.000002117 0.000001437 -0.000000163 0.000001597 0.000003135 -0.000002858 -0.000003655 0.000002958 0.000000924 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-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF148 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_RR CONF148 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_RR/gas/CONF148/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 1.7575 1.7552 1.4122 1.4396 1.427 1.4327 1.3593 1.4492 1.353 1.322 1.3203 1.3642 1.5466 1.5318 1.5254 1.5172 1.0967 1.0974 1.0895 1.5335 1.0945 1.0958 1.0913 1.0868 1.4022 1.3977 1.5309 1.0968 1.0963 1.3934 1.3906 1.0818 1.0944 1.0942 1.0931 1.3893 1.0811 1.3894 1.082 1.0781 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 109.0966 108.0086 121.3721 109.4542 128.8253 102.5126 102.6823 106.8489 112.0888 109.6685 106.3839 111.0847 110.6714 101.351 109.1834 109.1082 116.1729 110.2004 110.3245 102.9237 110.4092 107.9312 111.1667 114.0741 110.0567 112.6985 108.0929 108.6506 109.9367 110.4598 106.7988 111.542 109.2333 107.7445 108.369 110.3604 109.5729 123.5997 118.9694 117.4266 112.4114 109.708 109.3422 109.3278 109.6158 106.2467 122.2106 116.3243 121.4647 122.1765 118.1434 119.6792 111.0638 110.9441 111.3873 107.6222 107.8296 107.8295 119.1788 120.1412 120.6799 118.717 120.8801 120.4028 110.3598 122.6132 127.024 119.1398 119.8289 121.031 114.9892 121.6869 123.3209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -12.0475 104.1186 -132.5397 28.3601 151.4649 -87.8891 -11.0751 -130.9813 108.5073 28.0419 -90.6866 148.9818 -174.2053 -0.4167 95.5163 -144.7112 -25.7528 -76.959 42.8135 161.7719 0.4671 -178.9409 173.6571 -5.751 0.2473 -179.1413 -0.2914 179.0841 0.0205 179.3979 -55.551 -175.8326 64.1843 60.8957 -59.3858 -179.3689 -178.3267 61.3917 -58.5914 -52.4056 128.3714 -170.291 10.486 71.7664 -107.4565 -33.7726 84.4254 -150.4194 -151.9432 -33.7452 91.41 81.6714 -160.1306 -34.9754 179.2077 57.5063 -58.0355 -67.0148 171.2838 55.7421 59.3085 -62.3929 -177.9347 -177.7127 60.4158 -55.7326 -57.0615 -178.933 64.9186 60.5492 -61.3223 -177.4708 -0.2704 179.9413 178.9636 -0.8246 -179.9984 -0.3448 0.7308 -179.6156 -59.7012 59.954 -179.9142 62.3861 -177.9587 -57.8269 178.4742 -61.8706 58.2613 -179.4336 0.5934 0.3665 -179.6066 -0.1751 179.7508 -179.8235 0.1024 -179.9437 0.2229 0.0293 -179.8042 179.8502 -0.3174 -0.0761 179.7563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00217 0.00274 0.00336 0.00355 0.00408 0.00609 0.00810 0.00844 0.00869 0.01323 0.01746 0.01784 0.02119 0.02299 0.02407 0.02509 0.02718 0.03025 0.03396 0.03593 0.03679 0.03754 0.03845 0.03869 0.03974 0.04267 0.04346 0.04565 0.04600 0.04772 0.05099 0.05242 0.05771 0.05949 0.06904 0.07221 0.07268 0.07312 0.08285 0.09042 0.09525 0.09880 0.10079 0.10705 0.10776 0.11298 0.11491 0.11569 0.11747 0.12181 0.12248 0.12459 0.13359 0.13874 0.15431 0.15955 0.16014 0.16197 0.17488 0.17674 0.18407 0.19387 0.20263 0.20517 0.21344 0.21698 0.22180 0.23306 0.24415 0.24631 0.24838 0.25654 0.25832 0.26189 0.27931 0.28782 0.29398 0.29970 0.30521 0.31481 0.31741 0.32035 0.32612 0.32761 0.32979 0.33112 0.33222 0.33458 0.33701 0.33986 0.34150 0.34347 0.35132 0.35218 0.36028 0.36262 0.36473 0.36747 0.37062 0.37230 0.37932 0.39502 0.41211 0.42705 0.45142 0.45752 0.46338 0.50249 0.50852 0.51998 0.60076 Angle between quadratic step and forces= 50.98 degrees. 1 2 0.00016149 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 3.32127 3.31688 2.66858 2.72047 2.69667 2.70739 2.56876 2.73858 2.55684 2.49822 2.49491 2.57805 2.92259 2.89470 2.88257 2.86705 2.07237 2.07371 2.05882 2.89781 2.06821 2.07085 2.06224 2.05374 2.64978 2.64125 2.89307 2.07265 2.07169 2.63310 2.62780 2.04427 2.06805 2.06773 2.06563 2.62535 2.04293 2.62551 2.04460 2.03725 2.03943 1.90409 1.88511 2.11834 1.91034 2.24842 1.78918 1.79214 1.86486 1.95632 1.91408 1.85675 1.93879 1.93158 1.76891 1.90561 1.90430 2.02760 1.92336 1.92553 1.79636 1.92700 1.88375 1.94023 1.99097 1.92085 1.96696 1.88658 1.89631 1.91876 1.92789 1.86399 1.94678 1.90648 1.88050 1.89140 1.92615 1.91241 2.15722 2.07641 2.04948 1.96195 1.91477 1.90838 1.90813 1.91316 1.85436 2.13298 2.03024 2.11996 2.13238 2.06199 2.08880 1.93843 1.93634 1.94407 1.87836 1.88198 1.88198 2.08006 2.09686 2.10626 2.07200 2.10976 2.10143 1.92614 2.14000 2.21699 2.07938 2.09141 2.11239 2.00694 2.12384 2.15236 -0.21027 1.81721 -2.31325 0.49498 2.64356 -1.53395 -0.19330 -2.28605 1.89381 0.48942 -1.58278 2.60022 -3.04046 -0.00727 1.66707 -2.52569 -0.44947 -1.34319 0.74724 2.82345 0.00815 -3.12311 3.03089 -0.10037 0.00432 -3.12661 -0.00509 3.12561 0.00036 3.13108 -0.96955 -3.06886 1.12023 1.06283 -1.03648 -3.13058 -3.11239 1.07149 -1.02261 -0.91465 2.24050 -2.97214 0.18302 1.25256 -1.87547 -0.58944 1.47350 -2.62531 -2.65191 -0.58896 1.59541 1.42543 -2.79481 -0.61044 3.12776 1.00367 -1.01291 -1.16963 2.98947 0.97288 1.03513 -1.08896 -3.10555 -3.10167 1.05445 -0.97272 -0.99591 -3.12297 1.13304 1.05678 -1.07028 -3.09745 -0.00472 3.14057 3.12350 -0.01439 -3.14156 -0.00602 0.01275 -3.13488 -1.04198 1.04639 -3.14009 1.08884 -3.10597 -1.00927 3.11496 -1.07985 1.01685 -3.13171 0.01036 0.00640 -3.13473 -0.00306 3.13724 -3.13851 0.00179 -3.14061 0.00389 0.00051 -3.13818 3.13898 -0.00554 -0.00133 3.13734 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 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-0.00001 0.00005 -0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00007 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00005 -0.00002 -0.00006 -0.00003 0.00010 0.00004 0.00003 -0.00006 -0.00003 0.00003 -0.00007 0.00006 0.00007 -0.00004 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00000 0.00002 -0.00006 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00002 0.00004 -0.00007 -0.00002 0.00007 -0.00006 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00007 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00003 -0.00004 0.00004 0.00001 0.00004 -0.00009 -0.00001 0.00006 0.00008 0.00006 -0.00012 -0.00002 -0.00009 0.00016 0.00016 0.00019 -0.00006 -0.00003 -0.00012 -0.00008 -0.00016 -0.00014 -0.00010 -0.00017 -0.00022 0.00001 -0.00021 0.00002 0.00028 -0.00009 0.00037 0.00012 -0.00041 -0.00003 -0.00004 -0.00008 -0.00003 -0.00016 -0.00021 -0.00015 -0.00010 -0.00015 -0.00009 0.00006 0.00007 0.00008 0.00009 0.00009 0.00010 -0.00012 -0.00009 -0.00015 -0.00013 -0.00010 -0.00016 -0.00013 -0.00010 -0.00016 0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00010 -0.00002 -0.00011 -0.00003 0.00003 0.00006 0.00004 0.00006 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00006 0.00003 -0.00002 -0.00005 -0.00001 -0.00005 -0.00003 -0.00007 0.00001 0.00005 0.00004 0.00008 0.00000 -0.00004 0.00004 0.00000 0.00006 0.00008 -0.00007 0.00001 0.00009 -0.00001 0.00005 -0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00007 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00005 -0.00002 -0.00006 -0.00003 0.00010 0.00004 0.00003 -0.00006 -0.00003 0.00003 -0.00007 0.00006 0.00007 -0.00004 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00000 0.00002 -0.00006 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00002 0.00004 -0.00007 -0.00002 0.00007 -0.00006 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00007 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00003 -0.00004 0.00004 0.00001 0.00004 -0.00009 -0.00001 0.00006 0.00008 0.00006 -0.00012 -0.00002 -0.00009 0.00016 0.00016 0.00019 -0.00006 -0.00003 -0.00012 -0.00008 -0.00016 -0.00014 -0.00010 -0.00017 -0.00022 0.00001 -0.00021 0.00002 0.00028 -0.00009 0.00037 0.00012 -0.00041 -0.00003 -0.00004 -0.00008 -0.00003 -0.00016 -0.00021 -0.00015 -0.00010 -0.00015 -0.00009 0.00006 0.00007 0.00008 0.00009 0.00009 0.00010 -0.00012 -0.00009 -0.00015 -0.00013 -0.00010 -0.00016 -0.00013 -0.00010 -0.00016 0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00010 -0.00002 -0.00011 -0.00003 0.00003 0.00006 0.00004 0.00006 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00006 0.00003 -0.00002 -0.00005 -0.00001 -0.00005 -0.00003 -0.00007 0.00001 0.00005 0.00004 0.00008 0.00000 -0.00004 0.00004 0.00000 3.32133 3.31697 2.66850 2.72049 2.69676 2.70738 2.56881 2.73856 2.55681 2.49819 2.49493 2.57806 2.92258 2.89469 2.88250 2.86704 2.07239 2.07372 2.05883 2.89780 2.06821 2.07085 2.06225 2.05375 2.64977 2.64127 2.89307 2.07265 2.07169 2.63311 2.62781 2.04427 2.06805 2.06773 2.06563 2.62534 2.04291 2.62549 2.04460 2.03725 2.03944 1.90414 1.88508 2.11828 1.91031 2.24852 1.78923 1.79217 1.86480 1.95629 1.91411 1.85668 1.93885 1.93165 1.76887 1.90562 1.90430 2.02762 1.92338 1.92550 1.79634 1.92704 1.88378 1.94022 1.99099 1.92079 1.96696 1.88658 1.89633 1.91874 1.92789 1.86398 1.94676 1.90651 1.88049 1.89142 1.92619 1.91233 2.15721 2.07648 2.04942 1.96196 1.91479 1.90839 1.90811 1.91315 1.85434 2.13295 2.03021 2.12003 2.13240 2.06200 2.08877 1.93844 1.93635 1.94408 1.87836 1.88197 1.88197 2.08001 2.09689 2.10629 2.07199 2.10974 2.10145 1.92614 2.14004 2.21695 2.07937 2.09139 2.11242 2.00690 2.12388 2.15236 -0.21023 1.81712 -2.31326 0.49504 2.64364 -1.53389 -0.19342 -2.28608 1.89372 0.48959 -1.58262 2.60042 -3.04051 -0.00731 1.66695 -2.52577 -0.44963 -1.34332 0.74714 2.82328 0.00793 -3.12310 3.03067 -0.10036 0.00460 -3.12670 -0.00472 3.12573 -0.00006 3.13105 -0.96958 -3.06894 1.12020 1.06267 -1.03669 -3.13073 -3.11249 1.07134 -1.02271 -0.91459 2.24058 -2.97206 0.18311 1.25265 -1.87537 -0.58956 1.47341 -2.62546 -2.65204 -0.58906 1.59525 1.42531 -2.79490 -0.61059 3.12777 1.00369 -1.01289 -1.16965 2.98947 0.97288 1.03513 -1.08894 -3.10553 -3.10168 1.05444 -0.97273 -0.99593 -3.12299 1.13302 1.05674 -1.07031 -3.09749 -0.00482 3.14055 3.12340 -0.01442 -3.14153 -0.00596 0.01280 -3.13482 -1.04201 1.04638 -3.14011 1.08884 -3.10596 -1.00926 3.11493 -1.07987 1.01682 -3.13165 0.01039 0.00638 -3.13477 -0.00307 3.13719 -3.13855 0.00171 -3.14060 0.00394 0.00055 -3.13810 3.13898 -0.00558 -0.00129 3.13734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.000993 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.493691e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.7575 1.7552 1.4122 1.4396 1.427 1.4327 1.3593 1.4492 1.353 1.322 1.3203 1.3642 1.5466 1.5318 1.5254 1.5172 1.0967 1.0974 1.0895 1.5335 1.0945 1.0958 1.0913 1.0868 1.4022 1.3977 1.5309 1.0968 1.0963 1.3934 1.3906 1.0818 1.0944 1.0942 1.0931 1.3893 1.0811 1.3894 1.082 1.0781 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.0966 108.0086 121.3721 109.4542 128.8253 102.5126 102.6823 106.8489 112.0888 109.6685 106.3839 111.0847 110.6714 101.351 109.1834 109.1082 116.1729 110.2004 110.3245 102.9237 110.4092 107.9312 111.1667 114.0741 110.0567 112.6985 108.0929 108.6506 109.9367 110.4598 106.7988 111.542 109.2333 107.7445 108.369 110.3604 109.5729 123.5997 118.9694 117.4266 112.4114 109.708 109.3422 109.3278 109.6158 106.2467 122.2106 116.3243 121.4647 122.1765 118.1434 119.6792 111.0638 110.9441 111.3873 107.6222 107.8296 107.8295 119.1788 120.1412 120.6799 118.717 120.8801 120.4028 110.3598 122.6132 127.024 119.1398 119.8289 121.031 114.9892 121.6869 123.3209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 -12.0475 104.1186 -132.5397 28.3601 151.4649 -87.8891 -11.0751 -130.9813 108.5073 28.0419 -90.6866 148.9818 -174.2053 -0.4167 95.5163 -144.7112 -25.7528 -76.959 42.8135 161.7719 0.4671 -178.9409 173.6571 -5.751 0.2473 -179.1413 -0.2914 179.0841 0.0205 179.3979 -55.551 -175.8326 64.1843 60.8957 -59.3858 -179.3689 -178.3267 61.3917 -58.5914 -52.4056 128.3714 -170.291 10.486 71.7664 -107.4565 -33.7726 84.4254 -150.4194 -151.9432 -33.7452 91.41 81.6714 -160.1306 -34.9754 179.2077 57.5063 -58.0355 -67.0148 171.2838 55.7421 59.3085 -62.3929 -177.9347 -177.7127 60.4158 -55.7326 -57.0615 -178.933 64.9186 60.5492 -61.3223 -177.4708 -0.2704 179.9413 178.9636 -0.8246 -179.9984 -0.3448 0.7308 -179.6156 -59.7012 59.954 -179.9142 62.3861 -177.9587 -57.8269 178.4742 -61.8706 58.2613 -179.4336 0.5934 0.3665 -179.6066 -0.1751 179.7508 -179.8235 0.1024 -179.9437 0.2229 0.0293 -179.8042 179.8502 -0.3174 -0.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2135.4045460795 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 -0.0466935097 0.000000 5.382975 0.000000 3.036737 6.719949 0.000000 4.598157 6.698622 2.280071 0.000000 4.460506 8.225855 2.888660 2.837695 0.000000 4.545006 9.017922 3.216717 3.912861 1.359328 0.000000 6.505412 10.278468 4.427135 4.096487 2.194702 2.265536 0.000000 3.193707 6.088724 1.412150 1.427016 2.477494 3.340887 4.313420 0.000000 4.453853 7.795558 1.439613 2.314509 3.217678 3.504084 4.042141 2.323114 0.000000 5.144476 7.418360 2.294277 1.432689 3.578132 4.330714 4.349624 2.313678 1.525389 0.000000 4.986071 8.290338 2.410331 3.672197 4.621654 4.634749 5.254678 3.599232 1.517176 2.582674 0.000000 3.434615 6.802312 2.455320 2.381870 1.449197 2.449288 3.603888 1.546570 3.306086 3.468158 4.690973 0.000000 2.771706 4.557864 2.407642 2.440404 3.820292 4.656531 5.791269 1.531810 3.512617 3.316135 4.466707 2.531977 0.000000 6.509623 9.583059 3.789879 4.515024 5.501897 5.490487 5.569570 4.813270 2.539453 3.178197 1.533453 5.828294 5.785639 0.000000 1.757539 4.013240 2.997137 3.763148 4.568602 5.129023 6.668129 2.586475 4.333473 4.490026 5.031852 3.247157 1.402201 6.491895 0.000000 4.041858 4.013479 3.533624 2.734268 4.742589 5.773042 6.547518 2.524665 4.323998 3.637979 5.247320 3.498450 1.397691 6.390898 2.392731 0.000000 7.334502 10.332606 4.956299 5.931179 6.903766 6.751168 6.971551 6.106780 3.901914 4.591932 2.546638 7.178055 6.910180 1.530947 7.435287 7.517140 0.000000 2.683729 2.717662 4.316838 4.868378 5.893068 6.493042 8.009139 3.864821 5.586494 5.591129 6.151846 4.512398 2.438716 7.589727 1.393379 2.773845 8.422067 0.000000 4.540539 2.727111 4.710829 4.117676 6.030096 7.017834 7.906908 3.825072 5.580156 4.926865 6.332613 4.698938 2.440752 7.503586 2.784945 1.390573 8.496414 2.418773 0.000000 5.738699 9.086125 3.731942 3.011584 1.353023 2.214397 1.320252 3.272061 3.578155 3.604453 5.000117 2.527741 4.675199 5.543975 5.647339 5.332735 7.025887 6.934817 6.677620 0.000000 3.987129 1.755220 5.009964 4.994762 6.504069 7.310914 8.540758 4.333556 6.100341 5.757274 6.712526 5.098709 2.802676 8.029242 2.399819 2.391781 8.897451 1.389276 1.389362 7.364884 0.000000 5.826667 10.176057 4.098860 4.472742 2.091443 1.322003 1.364245 4.268677 3.941280 4.682183 4.998172 3.483537 5.709559 5.505808 6.333903 6.705377 6.778868 7.709338 8.019730 2.096448 8.444857 0.000000 4.931417 8.666572 2.075752 2.746122 2.728943 2.802074 3.102274 2.804098 1.096651 2.164421 2.158766 3.295238 4.216117 2.787997 5.027508 5.088968 4.197882 6.358254 6.407836 2.914865 6.937105 2.974699 0.000000 5.336297 6.955824 2.760556 2.086458 4.563453 5.307428 5.446899 2.832829 2.177119 1.097361 2.701173 4.221151 3.369120 3.271581 4.479936 3.438842 4.470337 5.387888 4.551598 4.672925 5.403333 5.739656 3.062493 0.000000 6.154455 8.348044 3.240425 2.049557 3.878463 4.639297 4.102841 3.195041 2.206718 1.089481 3.142366 4.074377 4.287829 3.247192 5.521697 4.473104 4.712546 6.619584 5.764872 3.510349 6.707749 4.694401 2.426183 1.791982 0.000000 4.726643 8.608190 2.615467 4.370520 4.751414 4.468938 5.421388 3.987841 2.128615 3.488878 1.094452 4.878368 4.838250 2.166526 5.148551 5.819093 2.771250 6.293492 6.859951 5.304878 7.050372 4.891531 2.481296 3.704337 4.078768 0.000000 4.843813 7.577101 2.628835 3.829717 5.243263 5.397311 6.137768 3.709281 2.136840 2.793878 1.095847 5.024353 4.209525 2.174201 4.684603 4.854098 2.807002 5.629666 5.775207 5.710335 6.102559 5.912909 3.053792 2.487778 3.523625 1.758396 0.000000 4.108229 6.640041 3.369233 2.600126 2.081591 3.269999 3.993729 2.155583 4.126966 3.929664 5.564888 1.091290 2.759717 6.629550 3.587703 3.350180 8.028320 4.654421 4.472314 2.763827 5.010354 4.143236 4.144378 4.623598 4.423203 5.866026 5.826539 0.000000 2.733894 6.675936 2.760381 3.334381 2.059442 2.538685 4.226704 2.177745 3.877031 4.311738 5.087193 1.086791 2.765598 6.357615 2.982112 3.925645 7.594185 4.219341 4.939336 3.341435 5.043688 3.783325 3.880075 4.980626 5.017203 5.063708 5.380176 1.779513 0.000000 6.958606 9.479330 4.110122 4.284051 5.720550 5.944627 5.742065 4.877881 2.791451 2.857456 2.165363 5.983526 5.791847 1.096798 6.668024 6.166493 2.158301 7.701015 7.267408 5.594083 7.953934 5.923583 3.144867 2.793208 2.715400 3.071083 2.516017 6.644190 6.654317 0.000000 6.859927 10.303155 4.072760 4.727680 5.224300 5.074374 4.914115 5.054425 2.749365 3.497561 2.160307 5.817412 6.232642 1.096290 6.978496 6.918928 2.161605 8.178929 8.128063 5.123172 8.679905 4.858357 2.545774 3.885791 3.354922 2.525470 3.072914 6.631320 6.362977 1.754316 0.000000 4.902378 4.870058 3.770011 2.299742 4.672386 5.829097 6.217989 2.677879 4.234942 3.215273 5.256029 3.633095 2.133108 6.197733 3.369753 1.081783 7.414952 3.855612 2.143276 4.988168 3.374329 6.587965 4.933177 3.042991 3.853777 5.976924 4.951385 3.360041 4.313092 5.817334 6.674237 0.000000 7.294351 9.830621 5.122343 6.091456 7.390479 7.344546 7.703893 6.234889 4.231888 4.768814 2.808277 7.462359 6.811760 2.178473 7.267159 7.314195 1.094364 8.110309 8.154680 7.601022 8.510170 7.521224 4.764871 4.399137 5.023327 3.119842 2.624542 8.276963 7.854566 2.523081 3.077734 7.267705 0.000000 7.207495 10.639389 5.097905 6.416892 7.014784 6.659084 7.105554 6.380107 4.207776 5.182958 2.808356 7.334075 7.198870 2.176845 7.562123 7.968426 1.094195 8.575825 8.941070 7.261559 9.203530 6.711189 4.392687 5.169739 5.399134 2.586333 3.170538 8.271428 7.613644 3.074254 2.521951 7.979080 1.766330 0.000000 8.387432 11.281277 5.890787 6.637875 7.613178 7.465276 7.412866 6.968846 4.713527 5.246881 3.500366 8.000583 7.835384 2.181547 8.444775 8.365050 1.093084 9.437300 9.366242 7.573866 9.850045 7.328808 4.884665 5.141153 5.163386 3.779846 3.807984 8.810690 8.485971 2.498233 2.505092 8.162316 1.767769 1.767631 0.000000 2.790117 2.859934 5.016809 5.845598 6.604615 7.050851 8.749203 4.734745 6.341805 6.513807 6.782033 5.259560 3.414632 8.262214 2.150113 3.854908 8.982168 1.081071 3.399379 7.737787 2.152085 8.317396 7.086199 6.315557 7.565663 6.780340 6.245277 5.465665 4.782082 8.469606 8.855962 4.936667 8.642830 9.032207 10.031243 0.000000 5.622218 2.871152 5.614373 4.715758 6.824396 7.896650 8.586851 4.680740 6.335979 5.484270 7.074978 5.545253 3.419939 8.125455 3.866900 2.156088 9.109372 3.398333 1.081957 7.329419 2.149990 8.826964 7.169261 5.017449 6.205547 7.697545 6.480294 5.191971 5.882571 7.764014 8.776748 2.481545 8.720064 9.643994 9.916257 4.292488 0.000000 6.208853 8.908877 4.146203 2.783624 2.136636 3.239078 2.149277 3.415305 3.936288 3.520594 5.399478 2.853014 4.676195 5.867197 5.813803 5.052906 7.391334 7.002282 6.376975 1.078065 7.229654 3.154541 3.466222 4.514781 3.284772 5.882353 5.995963 2.734359 3.825623 5.715799 5.537917 4.526224 7.893507 7.766876 7.891384 7.894311 6.894171 0.000000 6.451708 11.073743 4.846543 5.462029 3.131884 2.100303 2.154868 5.209865 4.616296 5.519309 5.441916 4.470315 6.634101 5.821013 7.153878 7.692255 6.947055 8.534012 8.993918 3.137524 9.351519 1.079221 3.596838 6.550624 5.496857 5.176256 6.426535 5.176294 4.631948 6.359649 5.053823 7.610035 7.777254 6.746015 7.434885 9.069057 9.830279 4.167288 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3488204 0.1414035 0.1230559 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= 2.19D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.60D-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= 609 609 609 609 609 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24382397705 -1817.24382398 1 1.811390090866e+03 -8.546711880141e+03 2.782720112728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 6606028800 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 77.01% of shell-pairs survive, threshold= 0.20 IRatSp=77. 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= 2.56D+02 6.34D+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= 6.40D+01 1.03D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 6.29D-01 5.56D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.93D-03 3.14D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 9.07D-06 2.40D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.69D-08 1.22D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.48D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.27D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 741 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.857 -10.441 176.667 7.137 -4.946 206.985 390.046 -20.671 242.155 7.788 -10.773 361.264 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118760.900S Fri Sep 3 16:40:31 2021 -2.73045417e-01 8.22095810e-01 -8.54963693e-01 2.89856529e+02 -1.04413194e+01 1.76666575e+02 7.13712845e+00 -4.94646787e+00 2.06985162e+02 -0.0010 0.0011 0.0019 1.0465 2.2094 3.5686 23.6326 36.6122 45.5026 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 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0.000000229 0.000016791 0.000000968 0.000004438 -0.000001209 -0.000020731 0.000009740 0.000001561 -0.000005021 0.000013253 0.000007761 0.000002156 -0.000005493 0.000003445 -0.000001211 -0.000005963 -0.000027201 0.000002607 -0.000012313 -0.000001182 0.000002784 0.000000246 -0.000000361 0.000003185 -0.000011661 0.000013334 0.000006007 -0.000010151 0.000000712 0.000042748 -0.000003946 0.000015702 -0.000008942 0.000029431 -0.000001954 0.000047075 0.000017166 0.000033473 0.000000239 0.000006186 0.000002642 -0.000004701 0.000000386 -0.000002340 -0.000005730 -0.000001237 -0.000003397 -0.000000204 0.000000067 -0.000000466 -0.000001308 -0.000001534 0.000001146 0.000003649 -0.000004379 0.000002296 0.000006334 0.000002020 0.000000550 -0.000002432 0.000001267 -0.000000265 -0.000000638 0.000001322 -0.000000195 0.000003761 -0.000004016 0.000000603 -0.000000954 -0.000001159 0.000000694 -0.000000804 -0.000000514 0.000000973 -0.000001529 -0.000000178 0.000000712 0.000001808 0.000002413 -0.000002734 -0.000002119 0.000001442 -0.000000156 0.000001599 0.000003134 -0.000002865 -0.000003656 0.000002960 0.000000924 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 3-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_RR/gas/CONF148/ #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_RR CONF148 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 2135.4045460795 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 -0.0466935097 0.000000 5.382975 0.000000 3.036737 6.719949 0.000000 4.598157 6.698622 2.280071 0.000000 4.460506 8.225855 2.888660 2.837695 0.000000 4.545006 9.017922 3.216717 3.912861 1.359328 0.000000 6.505412 10.278468 4.427135 4.096487 2.194702 2.265536 0.000000 3.193707 6.088724 1.412150 1.427016 2.477494 3.340887 4.313420 0.000000 4.453853 7.795558 1.439613 2.314509 3.217678 3.504084 4.042141 2.323114 0.000000 5.144476 7.418360 2.294277 1.432689 3.578132 4.330714 4.349624 2.313678 1.525389 0.000000 4.986071 8.290338 2.410331 3.672197 4.621654 4.634749 5.254678 3.599232 1.517176 2.582674 0.000000 3.434615 6.802312 2.455320 2.381870 1.449197 2.449288 3.603888 1.546570 3.306086 3.468158 4.690973 0.000000 2.771706 4.557864 2.407642 2.440404 3.820292 4.656531 5.791269 1.531810 3.512617 3.316135 4.466707 2.531977 0.000000 6.509623 9.583059 3.789879 4.515024 5.501897 5.490487 5.569570 4.813270 2.539453 3.178197 1.533453 5.828294 5.785639 0.000000 1.757539 4.013240 2.997137 3.763148 4.568602 5.129023 6.668129 2.586475 4.333473 4.490026 5.031852 3.247157 1.402201 6.491895 0.000000 4.041858 4.013479 3.533624 2.734268 4.742589 5.773042 6.547518 2.524665 4.323998 3.637979 5.247320 3.498450 1.397691 6.390898 2.392731 0.000000 7.334502 10.332606 4.956299 5.931179 6.903766 6.751168 6.971551 6.106780 3.901914 4.591932 2.546638 7.178055 6.910180 1.530947 7.435287 7.517140 0.000000 2.683729 2.717662 4.316838 4.868378 5.893068 6.493042 8.009139 3.864821 5.586494 5.591129 6.151846 4.512398 2.438716 7.589727 1.393379 2.773845 8.422067 0.000000 4.540539 2.727111 4.710829 4.117676 6.030096 7.017834 7.906908 3.825072 5.580156 4.926865 6.332613 4.698938 2.440752 7.503586 2.784945 1.390573 8.496414 2.418773 0.000000 5.738699 9.086125 3.731942 3.011584 1.353023 2.214397 1.320252 3.272061 3.578155 3.604453 5.000117 2.527741 4.675199 5.543975 5.647339 5.332735 7.025887 6.934817 6.677620 0.000000 3.987129 1.755220 5.009964 4.994762 6.504069 7.310914 8.540758 4.333556 6.100341 5.757274 6.712526 5.098709 2.802676 8.029242 2.399819 2.391781 8.897451 1.389276 1.389362 7.364884 0.000000 5.826667 10.176057 4.098860 4.472742 2.091443 1.322003 1.364245 4.268677 3.941280 4.682183 4.998172 3.483537 5.709559 5.505808 6.333903 6.705377 6.778868 7.709338 8.019730 2.096448 8.444857 0.000000 4.931417 8.666572 2.075752 2.746122 2.728943 2.802074 3.102274 2.804098 1.096651 2.164421 2.158766 3.295238 4.216117 2.787997 5.027508 5.088968 4.197882 6.358254 6.407836 2.914865 6.937105 2.974699 0.000000 5.336297 6.955824 2.760556 2.086458 4.563453 5.307428 5.446899 2.832829 2.177119 1.097361 2.701173 4.221151 3.369120 3.271581 4.479936 3.438842 4.470337 5.387888 4.551598 4.672925 5.403333 5.739656 3.062493 0.000000 6.154455 8.348044 3.240425 2.049557 3.878463 4.639297 4.102841 3.195041 2.206718 1.089481 3.142366 4.074377 4.287829 3.247192 5.521697 4.473104 4.712546 6.619584 5.764872 3.510349 6.707749 4.694401 2.426183 1.791982 0.000000 4.726643 8.608190 2.615467 4.370520 4.751414 4.468938 5.421388 3.987841 2.128615 3.488878 1.094452 4.878368 4.838250 2.166526 5.148551 5.819093 2.771250 6.293492 6.859951 5.304878 7.050372 4.891531 2.481296 3.704337 4.078768 0.000000 4.843813 7.577101 2.628835 3.829717 5.243263 5.397311 6.137768 3.709281 2.136840 2.793878 1.095847 5.024353 4.209525 2.174201 4.684603 4.854098 2.807002 5.629666 5.775207 5.710335 6.102559 5.912909 3.053792 2.487778 3.523625 1.758396 0.000000 4.108229 6.640041 3.369233 2.600126 2.081591 3.269999 3.993729 2.155583 4.126966 3.929664 5.564888 1.091290 2.759717 6.629550 3.587703 3.350180 8.028320 4.654421 4.472314 2.763827 5.010354 4.143236 4.144378 4.623598 4.423203 5.866026 5.826539 0.000000 2.733894 6.675936 2.760381 3.334381 2.059442 2.538685 4.226704 2.177745 3.877031 4.311738 5.087193 1.086791 2.765598 6.357615 2.982112 3.925645 7.594185 4.219341 4.939336 3.341435 5.043688 3.783325 3.880075 4.980626 5.017203 5.063708 5.380176 1.779513 0.000000 6.958606 9.479330 4.110122 4.284051 5.720550 5.944627 5.742065 4.877881 2.791451 2.857456 2.165363 5.983526 5.791847 1.096798 6.668024 6.166493 2.158301 7.701015 7.267408 5.594083 7.953934 5.923583 3.144867 2.793208 2.715400 3.071083 2.516017 6.644190 6.654317 0.000000 6.859927 10.303155 4.072760 4.727680 5.224300 5.074374 4.914115 5.054425 2.749365 3.497561 2.160307 5.817412 6.232642 1.096290 6.978496 6.918928 2.161605 8.178929 8.128063 5.123172 8.679905 4.858357 2.545774 3.885791 3.354922 2.525470 3.072914 6.631320 6.362977 1.754316 0.000000 4.902378 4.870058 3.770011 2.299742 4.672386 5.829097 6.217989 2.677879 4.234942 3.215273 5.256029 3.633095 2.133108 6.197733 3.369753 1.081783 7.414952 3.855612 2.143276 4.988168 3.374329 6.587965 4.933177 3.042991 3.853777 5.976924 4.951385 3.360041 4.313092 5.817334 6.674237 0.000000 7.294351 9.830621 5.122343 6.091456 7.390479 7.344546 7.703893 6.234889 4.231888 4.768814 2.808277 7.462359 6.811760 2.178473 7.267159 7.314195 1.094364 8.110309 8.154680 7.601022 8.510170 7.521224 4.764871 4.399137 5.023327 3.119842 2.624542 8.276963 7.854566 2.523081 3.077734 7.267705 0.000000 7.207495 10.639389 5.097905 6.416892 7.014784 6.659084 7.105554 6.380107 4.207776 5.182958 2.808356 7.334075 7.198870 2.176845 7.562123 7.968426 1.094195 8.575825 8.941070 7.261559 9.203530 6.711189 4.392687 5.169739 5.399134 2.586333 3.170538 8.271428 7.613644 3.074254 2.521951 7.979080 1.766330 0.000000 8.387432 11.281277 5.890787 6.637875 7.613178 7.465276 7.412866 6.968846 4.713527 5.246881 3.500366 8.000583 7.835384 2.181547 8.444775 8.365050 1.093084 9.437300 9.366242 7.573866 9.850045 7.328808 4.884665 5.141153 5.163386 3.779846 3.807984 8.810690 8.485971 2.498233 2.505092 8.162316 1.767769 1.767631 0.000000 2.790117 2.859934 5.016809 5.845598 6.604615 7.050851 8.749203 4.734745 6.341805 6.513807 6.782033 5.259560 3.414632 8.262214 2.150113 3.854908 8.982168 1.081071 3.399379 7.737787 2.152085 8.317396 7.086199 6.315557 7.565663 6.780340 6.245277 5.465665 4.782082 8.469606 8.855962 4.936667 8.642830 9.032207 10.031243 0.000000 5.622218 2.871152 5.614373 4.715758 6.824396 7.896650 8.586851 4.680740 6.335979 5.484270 7.074978 5.545253 3.419939 8.125455 3.866900 2.156088 9.109372 3.398333 1.081957 7.329419 2.149990 8.826964 7.169261 5.017449 6.205547 7.697545 6.480294 5.191971 5.882571 7.764014 8.776748 2.481545 8.720064 9.643994 9.916257 4.292488 0.000000 6.208853 8.908877 4.146203 2.783624 2.136636 3.239078 2.149277 3.415305 3.936288 3.520594 5.399478 2.853014 4.676195 5.867197 5.813803 5.052906 7.391334 7.002282 6.376975 1.078065 7.229654 3.154541 3.466222 4.514781 3.284772 5.882353 5.995963 2.734359 3.825623 5.715799 5.537917 4.526224 7.893507 7.766876 7.891384 7.894311 6.894171 0.000000 6.451708 11.073743 4.846543 5.462029 3.131884 2.100303 2.154868 5.209865 4.616296 5.519309 5.441916 4.470315 6.634101 5.821013 7.153878 7.692255 6.947055 8.534012 8.993918 3.137524 9.351519 1.079221 3.596838 6.550624 5.496857 5.176256 6.426535 5.176294 4.631948 6.359649 5.053823 7.610035 7.777254 6.746015 7.434885 9.069057 9.830279 4.167288 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3488204 0.1414035 0.1230559 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= 2.19D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.60D-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= 609 609 609 609 609 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24382397712 -1817.24382398 1 1.811390091012e+03 -8.546711881635e+03 2.782720114076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT893.700S Fri Sep 3 16:41:32 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Wavefunction propiconazole_RR CONF148 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.243824 RMSD=4.676e-09 Dipole=-0.5305166,-0.4086587,-1.0163207 Quadrupole=7.955453,-12.0674807,4.1120276,-3.0447823,-0.4904959,-0.6145359 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7106801095 -1.4296330838 2.2975626806 0 1.8350879659 -5.4629580223 -1.0853977115 0 -0.7727157095 0.5224689903 0.505746372 0 0.0644416136 0.9795657988 -1.5652323909 0 1.2375711995 2.5961240294 0.4504613782 0 0.8221216014 3.0684129399 1.6554999979 0 0.6750762068 4.6838303492 0.0738997842 0 0.3793416558 0.3969399352 -0.3012076556 0 -1.6998375048 1.419508746 -0.133198448 0 -1.3477746079 1.2178268776 -1.6036359483 0 -3.1135312312 1.0481367853 0.2734668983 0 1.5749963454 1.1992492751 0.2632283247 0 0.7442941274 -1.0830788938 -0.4521867791 0 -4.1696625955 1.9691424404 -0.3492790791 0 0.9065227331 -1.9568329135 0.632435145 0 0.9453871844 -1.603409985 -1.7337311881 0 -5.5888478366 1.6236798828 0.1093784062 0 1.2380880335 -3.2969400358 0.4435374556 0 1.2786716331 -2.9363623665 -1.9478641879 0 1.1348872656 3.5757078814 -0.4771937249 0 1.4189033167 -3.7743222803 -0.8485535021 0 0.5001488338 4.3200082139 1.3770494272 0 -1.4731654251 2.4479038283 0.1728514222 0 -1.8713524281 0.3483107779 -2.0207804463 0 -1.5232827229 2.0940416584 -2.2268643563 0 -3.1760982111 1.093223763 1.3651984214 0 -3.2979124736 0.0061975704 -0.0115705793 0 2.4047884898 1.1211621923 -0.4412297421 0 1.8772008611 0.7993663369 1.2275313923 0 -4.1163150986 1.9066161119 -1.4429929189 0 -3.9421960617 3.0097842387 -0.0900975503 0 0.8294450739 -0.9378759588 -2.5786426329 0 -5.8508026951 0.5963861026 -0.1620604393 0 -5.6813555437 1.7130401777 1.1959873678 0 -6.3276685355 2.2887370472 -0.3452368245 0 1.3516968544 -3.9532752384 1.2950251503 0 1.4256632306 -3.3180053975 -2.9495498076 0 1.3937550835 3.4247111959 -1.5127667761 0 0.1371091297 4.9945287622 2.1372743335 Gaussian 16 3-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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_RR/gas/CONF148/ #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_RR CONF148 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 2135.4045460795 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 -0.0466935097 0.000000 5.382975 0.000000 3.036737 6.719949 0.000000 4.598157 6.698622 2.280071 0.000000 4.460506 8.225855 2.888660 2.837695 0.000000 4.545006 9.017922 3.216717 3.912861 1.359328 0.000000 6.505412 10.278468 4.427135 4.096487 2.194702 2.265536 0.000000 3.193707 6.088724 1.412150 1.427016 2.477494 3.340887 4.313420 0.000000 4.453853 7.795558 1.439613 2.314509 3.217678 3.504084 4.042141 2.323114 0.000000 5.144476 7.418360 2.294277 1.432689 3.578132 4.330714 4.349624 2.313678 1.525389 0.000000 4.986071 8.290338 2.410331 3.672197 4.621654 4.634749 5.254678 3.599232 1.517176 2.582674 0.000000 3.434615 6.802312 2.455320 2.381870 1.449197 2.449288 3.603888 1.546570 3.306086 3.468158 4.690973 0.000000 2.771706 4.557864 2.407642 2.440404 3.820292 4.656531 5.791269 1.531810 3.512617 3.316135 4.466707 2.531977 0.000000 6.509623 9.583059 3.789879 4.515024 5.501897 5.490487 5.569570 4.813270 2.539453 3.178197 1.533453 5.828294 5.785639 0.000000 1.757539 4.013240 2.997137 3.763148 4.568602 5.129023 6.668129 2.586475 4.333473 4.490026 5.031852 3.247157 1.402201 6.491895 0.000000 4.041858 4.013479 3.533624 2.734268 4.742589 5.773042 6.547518 2.524665 4.323998 3.637979 5.247320 3.498450 1.397691 6.390898 2.392731 0.000000 7.334502 10.332606 4.956299 5.931179 6.903766 6.751168 6.971551 6.106780 3.901914 4.591932 2.546638 7.178055 6.910180 1.530947 7.435287 7.517140 0.000000 2.683729 2.717662 4.316838 4.868378 5.893068 6.493042 8.009139 3.864821 5.586494 5.591129 6.151846 4.512398 2.438716 7.589727 1.393379 2.773845 8.422067 0.000000 4.540539 2.727111 4.710829 4.117676 6.030096 7.017834 7.906908 3.825072 5.580156 4.926865 6.332613 4.698938 2.440752 7.503586 2.784945 1.390573 8.496414 2.418773 0.000000 5.738699 9.086125 3.731942 3.011584 1.353023 2.214397 1.320252 3.272061 3.578155 3.604453 5.000117 2.527741 4.675199 5.543975 5.647339 5.332735 7.025887 6.934817 6.677620 0.000000 3.987129 1.755220 5.009964 4.994762 6.504069 7.310914 8.540758 4.333556 6.100341 5.757274 6.712526 5.098709 2.802676 8.029242 2.399819 2.391781 8.897451 1.389276 1.389362 7.364884 0.000000 5.826667 10.176057 4.098860 4.472742 2.091443 1.322003 1.364245 4.268677 3.941280 4.682183 4.998172 3.483537 5.709559 5.505808 6.333903 6.705377 6.778868 7.709338 8.019730 2.096448 8.444857 0.000000 4.931417 8.666572 2.075752 2.746122 2.728943 2.802074 3.102274 2.804098 1.096651 2.164421 2.158766 3.295238 4.216117 2.787997 5.027508 5.088968 4.197882 6.358254 6.407836 2.914865 6.937105 2.974699 0.000000 5.336297 6.955824 2.760556 2.086458 4.563453 5.307428 5.446899 2.832829 2.177119 1.097361 2.701173 4.221151 3.369120 3.271581 4.479936 3.438842 4.470337 5.387888 4.551598 4.672925 5.403333 5.739656 3.062493 0.000000 6.154455 8.348044 3.240425 2.049557 3.878463 4.639297 4.102841 3.195041 2.206718 1.089481 3.142366 4.074377 4.287829 3.247192 5.521697 4.473104 4.712546 6.619584 5.764872 3.510349 6.707749 4.694401 2.426183 1.791982 0.000000 4.726643 8.608190 2.615467 4.370520 4.751414 4.468938 5.421388 3.987841 2.128615 3.488878 1.094452 4.878368 4.838250 2.166526 5.148551 5.819093 2.771250 6.293492 6.859951 5.304878 7.050372 4.891531 2.481296 3.704337 4.078768 0.000000 4.843813 7.577101 2.628835 3.829717 5.243263 5.397311 6.137768 3.709281 2.136840 2.793878 1.095847 5.024353 4.209525 2.174201 4.684603 4.854098 2.807002 5.629666 5.775207 5.710335 6.102559 5.912909 3.053792 2.487778 3.523625 1.758396 0.000000 4.108229 6.640041 3.369233 2.600126 2.081591 3.269999 3.993729 2.155583 4.126966 3.929664 5.564888 1.091290 2.759717 6.629550 3.587703 3.350180 8.028320 4.654421 4.472314 2.763827 5.010354 4.143236 4.144378 4.623598 4.423203 5.866026 5.826539 0.000000 2.733894 6.675936 2.760381 3.334381 2.059442 2.538685 4.226704 2.177745 3.877031 4.311738 5.087193 1.086791 2.765598 6.357615 2.982112 3.925645 7.594185 4.219341 4.939336 3.341435 5.043688 3.783325 3.880075 4.980626 5.017203 5.063708 5.380176 1.779513 0.000000 6.958606 9.479330 4.110122 4.284051 5.720550 5.944627 5.742065 4.877881 2.791451 2.857456 2.165363 5.983526 5.791847 1.096798 6.668024 6.166493 2.158301 7.701015 7.267408 5.594083 7.953934 5.923583 3.144867 2.793208 2.715400 3.071083 2.516017 6.644190 6.654317 0.000000 6.859927 10.303155 4.072760 4.727680 5.224300 5.074374 4.914115 5.054425 2.749365 3.497561 2.160307 5.817412 6.232642 1.096290 6.978496 6.918928 2.161605 8.178929 8.128063 5.123172 8.679905 4.858357 2.545774 3.885791 3.354922 2.525470 3.072914 6.631320 6.362977 1.754316 0.000000 4.902378 4.870058 3.770011 2.299742 4.672386 5.829097 6.217989 2.677879 4.234942 3.215273 5.256029 3.633095 2.133108 6.197733 3.369753 1.081783 7.414952 3.855612 2.143276 4.988168 3.374329 6.587965 4.933177 3.042991 3.853777 5.976924 4.951385 3.360041 4.313092 5.817334 6.674237 0.000000 7.294351 9.830621 5.122343 6.091456 7.390479 7.344546 7.703893 6.234889 4.231888 4.768814 2.808277 7.462359 6.811760 2.178473 7.267159 7.314195 1.094364 8.110309 8.154680 7.601022 8.510170 7.521224 4.764871 4.399137 5.023327 3.119842 2.624542 8.276963 7.854566 2.523081 3.077734 7.267705 0.000000 7.207495 10.639389 5.097905 6.416892 7.014784 6.659084 7.105554 6.380107 4.207776 5.182958 2.808356 7.334075 7.198870 2.176845 7.562123 7.968426 1.094195 8.575825 8.941070 7.261559 9.203530 6.711189 4.392687 5.169739 5.399134 2.586333 3.170538 8.271428 7.613644 3.074254 2.521951 7.979080 1.766330 0.000000 8.387432 11.281277 5.890787 6.637875 7.613178 7.465276 7.412866 6.968846 4.713527 5.246881 3.500366 8.000583 7.835384 2.181547 8.444775 8.365050 1.093084 9.437300 9.366242 7.573866 9.850045 7.328808 4.884665 5.141153 5.163386 3.779846 3.807984 8.810690 8.485971 2.498233 2.505092 8.162316 1.767769 1.767631 0.000000 2.790117 2.859934 5.016809 5.845598 6.604615 7.050851 8.749203 4.734745 6.341805 6.513807 6.782033 5.259560 3.414632 8.262214 2.150113 3.854908 8.982168 1.081071 3.399379 7.737787 2.152085 8.317396 7.086199 6.315557 7.565663 6.780340 6.245277 5.465665 4.782082 8.469606 8.855962 4.936667 8.642830 9.032207 10.031243 0.000000 5.622218 2.871152 5.614373 4.715758 6.824396 7.896650 8.586851 4.680740 6.335979 5.484270 7.074978 5.545253 3.419939 8.125455 3.866900 2.156088 9.109372 3.398333 1.081957 7.329419 2.149990 8.826964 7.169261 5.017449 6.205547 7.697545 6.480294 5.191971 5.882571 7.764014 8.776748 2.481545 8.720064 9.643994 9.916257 4.292488 0.000000 6.208853 8.908877 4.146203 2.783624 2.136636 3.239078 2.149277 3.415305 3.936288 3.520594 5.399478 2.853014 4.676195 5.867197 5.813803 5.052906 7.391334 7.002282 6.376975 1.078065 7.229654 3.154541 3.466222 4.514781 3.284772 5.882353 5.995963 2.734359 3.825623 5.715799 5.537917 4.526224 7.893507 7.766876 7.891384 7.894311 6.894171 0.000000 6.451708 11.073743 4.846543 5.462029 3.131884 2.100303 2.154868 5.209865 4.616296 5.519309 5.441916 4.470315 6.634101 5.821013 7.153878 7.692255 6.947055 8.534012 8.993918 3.137524 9.351519 1.079221 3.596838 6.550624 5.496857 5.176256 6.426535 5.176294 4.631948 6.359649 5.053823 7.610035 7.777254 6.746015 7.434885 9.069057 9.830279 4.167288 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3488204 0.1414035 0.1230559 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= 2.19D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.60D-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= 609 609 609 609 609 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24382397712 -1817.24382398 1 1.811390091012e+03 -8.546711881635e+03 2.782720114076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 4.9665 249.64 0.0054 0.000 87 90 0.38431 87 91 -0.15510 89 90 0.21632 89 91 0.51564 -1817.06130889 2 Singlet-A 5.4082 229.25 0.0446 0.000 85 90 -0.16499 86 90 0.14164 88 90 0.57434 89 90 0.31925 3 Singlet-A 5.4927 225.73 0.0714 0.000 87 90 -0.15089 87 91 -0.29116 88 90 -0.29483 88 91 -0.16321 89 90 0.45890 89 91 -0.22558 4 Singlet-A 5.5023 225.33 0.0147 0.000 85 91 -0.16429 86 91 0.13245 88 91 0.63572 89 90 0.17792 5 Singlet-A 5.8264 212.80 0.0021 0.000 83 90 0.12541 85 90 -0.34528 86 90 0.52825 87 90 0.10682 88 90 -0.23200 6 Singlet-A 5.8457 212.09 0.0011 0.000 89 92 0.49903 89 93 0.45143 89 94 -0.11739 7 Singlet-A 5.8915 210.45 0.0088 0.000 83 91 0.11874 85 90 0.10431 85 91 -0.36887 86 91 0.49276 87 91 0.16273 88 91 -0.21744 8 Singlet-A 5.9201 209.43 0.0019 0.000 85 90 0.45424 85 91 0.14317 85 92 0.18482 85 93 -0.13043 86 90 0.27756 86 92 0.26873 86 93 -0.18314 9 Singlet-A 6.0623 204.52 0.3816 0.000 84 90 0.31877 86 91 -0.14429 87 90 -0.10710 87 91 0.47411 89 90 0.23269 89 91 0.12814 89 93 -0.13630 10 Singlet-A 6.0942 203.44 0.2411 0.000 84 91 -0.22930 85 90 0.12540 85 91 -0.19116 86 91 -0.22408 87 90 0.43248 87 91 0.15192 89 91 -0.30288 PT64439.200S Fri Sep 3 17:48:53 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Electronic spectrum propiconazole_RR CONF148 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.243824 RMSD=4.313e-09 PG=C01[X(C15H17Cl2N3O2)] 0 0.7106801095 -1.4296330838 2.2975626806 0 1.8350879659 -5.4629580223 -1.0853977115 0 -0.7727157095 0.5224689903 0.505746372 0 0.0644416136 0.9795657988 -1.5652323909 0 1.2375711995 2.5961240294 0.4504613782 0 0.8221216014 3.0684129399 1.6554999979 0 0.6750762068 4.6838303492 0.0738997842 0 0.3793416558 0.3969399352 -0.3012076556 0 -1.6998375048 1.419508746 -0.133198448 0 -1.3477746079 1.2178268776 -1.6036359483 0 -3.1135312312 1.0481367853 0.2734668983 0 1.5749963454 1.1992492751 0.2632283247 0 0.7442941274 -1.0830788938 -0.4521867791 0 -4.1696625955 1.9691424404 -0.3492790791 0 0.9065227331 -1.9568329135 0.632435145 0 0.9453871844 -1.603409985 -1.7337311881 0 -5.5888478366 1.6236798828 0.1093784062 0 1.2380880335 -3.2969400358 0.4435374556 0 1.2786716331 -2.9363623665 -1.9478641879 0 1.1348872656 3.5757078814 -0.4771937249 0 1.4189033167 -3.7743222803 -0.8485535021 0 0.5001488338 4.3200082139 1.3770494272 0 -1.4731654251 2.4479038283 0.1728514222 0 -1.8713524281 0.3483107779 -2.0207804463 0 -1.5232827229 2.0940416584 -2.2268643563 0 -3.1760982111 1.093223763 1.3651984214 0 -3.2979124736 0.0061975704 -0.0115705793 0 2.4047884898 1.1211621923 -0.4412297421 0 1.8772008611 0.7993663369 1.2275313923 0 -4.1163150986 1.9066161119 -1.4429929189 0 -3.9421960617 3.0097842387 -0.0900975503 0 0.8294450739 -0.9378759588 -2.5786426329 0 -5.8508026951 0.5963861026 -0.1620604393 0 -5.6813555437 1.7130401777 1.1959873678 0 -6.3276685355 2.2887370472 -0.3452368245 0 1.3516968544 -3.9532752384 1.2950251503 0 1.4256632306 -3.3180053975 -2.9495498076 0 1.3937550835 3.4247111959 -1.5127667761 0 0.1371091297 4.9945287622 2.1372743335 Gaussian 16 3-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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_RR/gas/CONF148/ #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_RR CONF148 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 2135.4045460795 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 -0.0466935097 0.000000 5.382975 0.000000 3.036737 6.719949 0.000000 4.598157 6.698622 2.280071 0.000000 4.460506 8.225855 2.888660 2.837695 0.000000 4.545006 9.017922 3.216717 3.912861 1.359328 0.000000 6.505412 10.278468 4.427135 4.096487 2.194702 2.265536 0.000000 3.193707 6.088724 1.412150 1.427016 2.477494 3.340887 4.313420 0.000000 4.453853 7.795558 1.439613 2.314509 3.217678 3.504084 4.042141 2.323114 0.000000 5.144476 7.418360 2.294277 1.432689 3.578132 4.330714 4.349624 2.313678 1.525389 0.000000 4.986071 8.290338 2.410331 3.672197 4.621654 4.634749 5.254678 3.599232 1.517176 2.582674 0.000000 3.434615 6.802312 2.455320 2.381870 1.449197 2.449288 3.603888 1.546570 3.306086 3.468158 4.690973 0.000000 2.771706 4.557864 2.407642 2.440404 3.820292 4.656531 5.791269 1.531810 3.512617 3.316135 4.466707 2.531977 0.000000 6.509623 9.583059 3.789879 4.515024 5.501897 5.490487 5.569570 4.813270 2.539453 3.178197 1.533453 5.828294 5.785639 0.000000 1.757539 4.013240 2.997137 3.763148 4.568602 5.129023 6.668129 2.586475 4.333473 4.490026 5.031852 3.247157 1.402201 6.491895 0.000000 4.041858 4.013479 3.533624 2.734268 4.742589 5.773042 6.547518 2.524665 4.323998 3.637979 5.247320 3.498450 1.397691 6.390898 2.392731 0.000000 7.334502 10.332606 4.956299 5.931179 6.903766 6.751168 6.971551 6.106780 3.901914 4.591932 2.546638 7.178055 6.910180 1.530947 7.435287 7.517140 0.000000 2.683729 2.717662 4.316838 4.868378 5.893068 6.493042 8.009139 3.864821 5.586494 5.591129 6.151846 4.512398 2.438716 7.589727 1.393379 2.773845 8.422067 0.000000 4.540539 2.727111 4.710829 4.117676 6.030096 7.017834 7.906908 3.825072 5.580156 4.926865 6.332613 4.698938 2.440752 7.503586 2.784945 1.390573 8.496414 2.418773 0.000000 5.738699 9.086125 3.731942 3.011584 1.353023 2.214397 1.320252 3.272061 3.578155 3.604453 5.000117 2.527741 4.675199 5.543975 5.647339 5.332735 7.025887 6.934817 6.677620 0.000000 3.987129 1.755220 5.009964 4.994762 6.504069 7.310914 8.540758 4.333556 6.100341 5.757274 6.712526 5.098709 2.802676 8.029242 2.399819 2.391781 8.897451 1.389276 1.389362 7.364884 0.000000 5.826667 10.176057 4.098860 4.472742 2.091443 1.322003 1.364245 4.268677 3.941280 4.682183 4.998172 3.483537 5.709559 5.505808 6.333903 6.705377 6.778868 7.709338 8.019730 2.096448 8.444857 0.000000 4.931417 8.666572 2.075752 2.746122 2.728943 2.802074 3.102274 2.804098 1.096651 2.164421 2.158766 3.295238 4.216117 2.787997 5.027508 5.088968 4.197882 6.358254 6.407836 2.914865 6.937105 2.974699 0.000000 5.336297 6.955824 2.760556 2.086458 4.563453 5.307428 5.446899 2.832829 2.177119 1.097361 2.701173 4.221151 3.369120 3.271581 4.479936 3.438842 4.470337 5.387888 4.551598 4.672925 5.403333 5.739656 3.062493 0.000000 6.154455 8.348044 3.240425 2.049557 3.878463 4.639297 4.102841 3.195041 2.206718 1.089481 3.142366 4.074377 4.287829 3.247192 5.521697 4.473104 4.712546 6.619584 5.764872 3.510349 6.707749 4.694401 2.426183 1.791982 0.000000 4.726643 8.608190 2.615467 4.370520 4.751414 4.468938 5.421388 3.987841 2.128615 3.488878 1.094452 4.878368 4.838250 2.166526 5.148551 5.819093 2.771250 6.293492 6.859951 5.304878 7.050372 4.891531 2.481296 3.704337 4.078768 0.000000 4.843813 7.577101 2.628835 3.829717 5.243263 5.397311 6.137768 3.709281 2.136840 2.793878 1.095847 5.024353 4.209525 2.174201 4.684603 4.854098 2.807002 5.629666 5.775207 5.710335 6.102559 5.912909 3.053792 2.487778 3.523625 1.758396 0.000000 4.108229 6.640041 3.369233 2.600126 2.081591 3.269999 3.993729 2.155583 4.126966 3.929664 5.564888 1.091290 2.759717 6.629550 3.587703 3.350180 8.028320 4.654421 4.472314 2.763827 5.010354 4.143236 4.144378 4.623598 4.423203 5.866026 5.826539 0.000000 2.733894 6.675936 2.760381 3.334381 2.059442 2.538685 4.226704 2.177745 3.877031 4.311738 5.087193 1.086791 2.765598 6.357615 2.982112 3.925645 7.594185 4.219341 4.939336 3.341435 5.043688 3.783325 3.880075 4.980626 5.017203 5.063708 5.380176 1.779513 0.000000 6.958606 9.479330 4.110122 4.284051 5.720550 5.944627 5.742065 4.877881 2.791451 2.857456 2.165363 5.983526 5.791847 1.096798 6.668024 6.166493 2.158301 7.701015 7.267408 5.594083 7.953934 5.923583 3.144867 2.793208 2.715400 3.071083 2.516017 6.644190 6.654317 0.000000 6.859927 10.303155 4.072760 4.727680 5.224300 5.074374 4.914115 5.054425 2.749365 3.497561 2.160307 5.817412 6.232642 1.096290 6.978496 6.918928 2.161605 8.178929 8.128063 5.123172 8.679905 4.858357 2.545774 3.885791 3.354922 2.525470 3.072914 6.631320 6.362977 1.754316 0.000000 4.902378 4.870058 3.770011 2.299742 4.672386 5.829097 6.217989 2.677879 4.234942 3.215273 5.256029 3.633095 2.133108 6.197733 3.369753 1.081783 7.414952 3.855612 2.143276 4.988168 3.374329 6.587965 4.933177 3.042991 3.853777 5.976924 4.951385 3.360041 4.313092 5.817334 6.674237 0.000000 7.294351 9.830621 5.122343 6.091456 7.390479 7.344546 7.703893 6.234889 4.231888 4.768814 2.808277 7.462359 6.811760 2.178473 7.267159 7.314195 1.094364 8.110309 8.154680 7.601022 8.510170 7.521224 4.764871 4.399137 5.023327 3.119842 2.624542 8.276963 7.854566 2.523081 3.077734 7.267705 0.000000 7.207495 10.639389 5.097905 6.416892 7.014784 6.659084 7.105554 6.380107 4.207776 5.182958 2.808356 7.334075 7.198870 2.176845 7.562123 7.968426 1.094195 8.575825 8.941070 7.261559 9.203530 6.711189 4.392687 5.169739 5.399134 2.586333 3.170538 8.271428 7.613644 3.074254 2.521951 7.979080 1.766330 0.000000 8.387432 11.281277 5.890787 6.637875 7.613178 7.465276 7.412866 6.968846 4.713527 5.246881 3.500366 8.000583 7.835384 2.181547 8.444775 8.365050 1.093084 9.437300 9.366242 7.573866 9.850045 7.328808 4.884665 5.141153 5.163386 3.779846 3.807984 8.810690 8.485971 2.498233 2.505092 8.162316 1.767769 1.767631 0.000000 2.790117 2.859934 5.016809 5.845598 6.604615 7.050851 8.749203 4.734745 6.341805 6.513807 6.782033 5.259560 3.414632 8.262214 2.150113 3.854908 8.982168 1.081071 3.399379 7.737787 2.152085 8.317396 7.086199 6.315557 7.565663 6.780340 6.245277 5.465665 4.782082 8.469606 8.855962 4.936667 8.642830 9.032207 10.031243 0.000000 5.622218 2.871152 5.614373 4.715758 6.824396 7.896650 8.586851 4.680740 6.335979 5.484270 7.074978 5.545253 3.419939 8.125455 3.866900 2.156088 9.109372 3.398333 1.081957 7.329419 2.149990 8.826964 7.169261 5.017449 6.205547 7.697545 6.480294 5.191971 5.882571 7.764014 8.776748 2.481545 8.720064 9.643994 9.916257 4.292488 0.000000 6.208853 8.908877 4.146203 2.783624 2.136636 3.239078 2.149277 3.415305 3.936288 3.520594 5.399478 2.853014 4.676195 5.867197 5.813803 5.052906 7.391334 7.002282 6.376975 1.078065 7.229654 3.154541 3.466222 4.514781 3.284772 5.882353 5.995963 2.734359 3.825623 5.715799 5.537917 4.526224 7.893507 7.766876 7.891384 7.894311 6.894171 0.000000 6.451708 11.073743 4.846543 5.462029 3.131884 2.100303 2.154868 5.209865 4.616296 5.519309 5.441916 4.470315 6.634101 5.821013 7.153878 7.692255 6.947055 8.534012 8.993918 3.137524 9.351519 1.079221 3.596838 6.550624 5.496857 5.176256 6.426535 5.176294 4.631948 6.359649 5.053823 7.610035 7.777254 6.746015 7.434885 9.069057 9.830279 4.167288 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3488204 0.1414035 0.1230559 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= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.87D-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= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24826834476 -1817.31573147169 -0.067463126929 -1817.31548721135 0.000244260338 -1817.31626650642 -0.000779295067 -1817.31629411840 -0.000027611980 -1817.31630128747 -0.000007169068 -1817.31630241789 -0.000001130425 -1817.31630249344 -0.000000075549 -1817.31630250526 -0.000000011816 -1817.31630250657 -0.000000001309 -1817.31630250658 -0.000000000010 -1817.31630250636 0.000000000219 -1817.31630251 12 1.811065016800e+03 -8.546858023119e+03 2.783118851242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT50253.300S Fri Sep 3 18:41:24 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Single Point propiconazole_RR CONF148 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3163025 RMSD=7.933e-09 Dipole=-0.5119958,-0.4012734,-0.9923063 Quadrupole=7.8184104,-11.9079173,4.0895069,-2.8603314,-0.5685,-0.6726202 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7106801095 -1.4296330838 2.2975626806 0 1.8350879659 -5.4629580223 -1.0853977115 0 -0.7727157095 0.5224689903 0.505746372 0 0.0644416136 0.9795657988 -1.5652323909 0 1.2375711995 2.5961240294 0.4504613782 0 0.8221216014 3.0684129399 1.6554999979 0 0.6750762068 4.6838303492 0.0738997842 0 0.3793416558 0.3969399352 -0.3012076556 0 -1.6998375048 1.419508746 -0.133198448 0 -1.3477746079 1.2178268776 -1.6036359483 0 -3.1135312312 1.0481367853 0.2734668983 0 1.5749963454 1.1992492751 0.2632283247 0 0.7442941274 -1.0830788938 -0.4521867791 0 -4.1696625955 1.9691424404 -0.3492790791 0 0.9065227331 -1.9568329135 0.632435145 0 0.9453871844 -1.603409985 -1.7337311881 0 -5.5888478366 1.6236798828 0.1093784062 0 1.2380880335 -3.2969400358 0.4435374556 0 1.2786716331 -2.9363623665 -1.9478641879 0 1.1348872656 3.5757078814 -0.4771937249 0 1.4189033167 -3.7743222803 -0.8485535021 0 0.5001488338 4.3200082139 1.3770494272 0 -1.4731654251 2.4479038283 0.1728514222 0 -1.8713524281 0.3483107779 -2.0207804463 0 -1.5232827229 2.0940416584 -2.2268643563 0 -3.1760982111 1.093223763 1.3651984214 0 -3.2979124736 0.0061975704 -0.0115705793 0 2.4047884898 1.1211621923 -0.4412297421 0 1.8772008611 0.7993663369 1.2275313923 0 -4.1163150986 1.9066161119 -1.4429929189 0 -3.9421960617 3.0097842387 -0.0900975503 0 0.8294450739 -0.9378759588 -2.5786426329 0 -5.8508026951 0.5963861026 -0.1620604393 0 -5.6813555437 1.7130401777 1.1959873678 0 -6.3276685355 2.2887370472 -0.3452368245 0 1.3516968544 -3.9532752384 1.2950251503 0 1.4256632306 -3.3180053975 -2.9495498076 0 1.3937550835 3.4247111959 -1.5127667761 0 0.1371091297 4.9945287622 2.1372743335