Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization imibenconazole_trans CONF66 gas EM64L-G16RevC.01 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568302/Gau-20394.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568302/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF66/ #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 imibenconazole_trans CONF66 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7268 1.7276 1.7249 1.8158 1.7534 1.3353 1.4386 1.3421 1.2607 1.3886 1.31 1.3072 1.3507 1.5167 1.0894 1.0902 1.5024 1.0924 1.089 1.3892 1.3913 1.3865 1.0826 1.3851 1.083 1.3958 1.3946 1.3855 1.0813 1.3866 1.0812 1.0798 1.386 1.3821 1.0827 1.3837 1.0807 1.3868 1.0808 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.9566 121.497 109.8091 128.2108 123.4746 102.5924 102.6942 110.0732 107.6329 110.0159 110.7279 110.4003 107.9266 112.9278 103.8872 109.4757 111.251 111.2752 107.6588 120.297 113.1132 126.4778 120.1497 121.321 118.5289 121.1563 119.7358 119.0997 121.0605 120.1008 118.8189 122.9659 119.048 117.8741 119.2791 120.3867 120.3299 119.3619 120.1719 120.4655 110.0257 123.3379 126.6364 119.6128 118.9578 121.4294 121.381 118.3937 120.2233 119.6655 119.7246 120.6087 119.2401 120.0371 120.7215 119.4299 120.2323 120.3367 119.4173 119.9466 120.6357 114.8698 121.811 123.3175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -60.4335 178.9044 64.1405 -16.6824 159.7149 -173.5175 -0.8741 108.1558 -12.611 -129.9674 -63.0249 176.2082 58.8518 0.9879 -178.9991 173.0007 -6.9863 176.7624 0.8841 73.6051 -110.3285 0.508 -179.0365 -0.62 179.3664 0.0599 179.5966 -55.9522 120.1789 62.9367 -120.9322 -177.6004 -1.4693 131.2777 -48.4751 -112.3557 67.8915 7.6916 -172.0611 179.9484 -1.103 -0.292 178.6566 179.423 1.0595 -0.3336 -178.6972 0.7064 179.959 -178.2488 1.0038 0.532 -179.1649 178.9161 -0.7807 -3.6708 176.2737 -179.7807 0.1638 -177.2314 2.2524 -0.9646 178.5192 179.0868 -0.5023 -0.1663 -179.7553 -179.6961 -0.1074 -0.0002 179.5886 -179.4664 0.1372 0.5888 -179.8076 0.9967 -179.3715 -178.4778 1.154 179.6383 -0.5661 0.0375 179.8331 179.582 -0.2124 -0.0493 -179.8438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2764.1815516906 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.65D-07 NBFU= 657 Berny optimization. local minimum Step number 24 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00297 0.00534 0.01210 0.01365 0.01768 0.01927 0.02139 0.02205 0.02217 0.02235 0.02252 0.02260 0.02264 0.02264 0.02274 0.02277 0.02279 0.02288 0.02290 0.02298 0.02303 0.02335 0.02365 0.02601 0.02666 0.03058 0.03918 0.04335 0.04888 0.06256 0.06686 0.06799 0.07111 0.07881 0.09799 0.11615 0.13393 0.14595 0.15796 0.15939 0.15989 0.15996 0.16001 0.16003 0.16009 0.16024 0.16043 0.18889 0.21403 0.22017 0.22398 0.23127 0.23401 0.23458 0.23963 0.24363 0.24659 0.24972 0.24996 0.25028 0.25198 0.25417 0.25560 0.27124 0.27774 0.29111 0.30178 0.31098 0.32307 0.32922 0.32940 0.33237 0.34548 0.34909 0.34929 0.34996 0.35663 0.35693 0.35789 0.35840 0.35870 0.35901 0.35950 0.36141 0.36312 0.37946 0.41533 0.43298 0.43315 0.43521 0.44480 0.47181 0.47247 0.47587 0.47916 0.47954 0.48163 0.48303 0.48467 0.49502 0.50602 0.54207 0.57318 0.62216 0.67911 0.78268 0.87529 -4.82864469e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.32030 3.32470 3.31802 3.48715 3.35166 2.56652 2.75276 2.55897 2.39707 2.64826 2.49860 2.49371 2.57733 2.88883 2.05894 2.05806 2.85890 2.06645 2.05830 2.63991 2.64169 2.63123 2.04892 2.63077 2.04812 2.65164 2.65221 2.62974 2.04558 2.63004 2.04513 2.03918 2.63151 2.62358 2.04691 2.62551 2.04324 2.63220 2.04497 2.03924 1.75171 2.11684 1.91280 2.24700 2.15931 1.78844 1.79485 1.92281 1.87057 1.90793 1.93954 1.92346 1.89849 1.99339 1.79608 1.89723 1.94869 1.93025 1.89159 2.09895 1.97996 2.19917 2.08308 2.13094 2.06884 2.11498 2.08979 2.07803 2.11381 2.09423 2.07424 2.15569 2.06857 2.05567 2.07764 2.10787 2.09731 2.07854 2.10211 2.10223 1.92254 2.14475 2.21589 2.09329 2.06918 2.12071 2.11988 2.06343 2.09984 2.08399 2.08685 2.11221 2.07774 2.09683 2.10861 2.08039 2.10336 2.09940 2.08072 2.09072 2.11174 2.00603 2.12422 2.15291 -0.92601 -3.04143 1.23849 -0.34547 2.69408 -3.04223 -0.01320 1.78797 -0.32436 -2.37915 -1.21753 2.95333 0.89854 0.01329 -3.12755 3.03149 -0.10934 3.01806 -0.00776 1.34952 -1.88086 0.00931 -3.12487 -0.00698 3.13381 -0.00171 3.13233 -1.27074 1.76189 0.79980 -2.45076 2.90567 -0.34489 2.38325 -0.73109 -1.87127 1.29757 0.23656 -2.87779 -3.11107 0.00025 0.00425 3.11557 3.09286 -0.00255 -0.02170 -3.11711 0.01768 3.13005 -3.09384 0.01853 0.01675 -3.09848 3.11268 -0.00255 -0.07741 3.06574 -3.13084 0.01232 -3.08242 0.05040 -0.02448 3.10834 3.10164 -0.02289 -0.01092 -3.13544 -3.11855 0.00594 -0.00332 3.12117 -3.13586 0.00160 0.00419 -3.14154 0.01982 -3.13138 -3.11282 0.01916 3.13609 -0.00933 -0.00135 3.13642 3.13529 -0.00246 0.00329 -3.13446 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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3.32030 3.32470 3.31803 3.48715 3.35166 2.56651 2.75276 2.55896 2.39707 2.64827 2.49860 2.49371 2.57733 2.88883 2.05894 2.05806 2.85890 2.06645 2.05830 2.63991 2.64170 2.63123 2.04892 2.63077 2.04812 2.65164 2.65221 2.62974 2.04558 2.63004 2.04513 2.03918 2.63151 2.62358 2.04691 2.62552 2.04324 2.63220 2.04497 2.03924 1.75171 2.11684 1.91280 2.24700 2.15929 1.78845 1.79486 1.92283 1.87058 1.90792 1.93952 1.92344 1.89850 1.99338 1.79609 1.89723 1.94868 1.93025 1.89159 2.09896 1.97997 2.19915 2.08308 2.13094 2.06885 2.11497 2.08979 2.07804 2.11381 2.09423 2.07425 2.15566 2.06859 2.05567 2.07764 2.10787 2.09731 2.07854 2.10212 2.10223 1.92254 2.14475 2.21590 2.09328 2.06918 2.12072 2.11987 2.06344 2.09984 2.08399 2.08685 2.11221 2.07773 2.09684 2.10861 2.08039 2.10336 2.09940 2.08072 2.09072 2.11174 2.00602 2.12423 2.15291 -0.92601 -3.04143 1.23849 -0.34548 2.69410 -3.04234 -0.01327 1.78785 -0.32447 -2.37927 -1.21769 2.95317 0.89837 0.01323 -3.12750 3.03148 -0.10924 3.01799 -0.00787 1.34967 -1.88070 0.00950 -3.12490 -0.00682 3.13385 -0.00194 3.13233 -1.27074 1.76191 0.79981 -2.45072 2.90567 -0.34486 2.38322 -0.73112 -1.87130 1.29754 0.23653 -2.87782 -3.11107 0.00026 0.00424 3.11557 3.09287 -0.00255 -0.02169 -3.11711 0.01768 3.13006 -3.09385 0.01853 0.01674 -3.09849 3.11268 -0.00256 -0.07746 3.06573 -3.13089 0.01229 -3.08240 0.05042 -0.02445 3.10837 3.10164 -0.02288 -0.01092 -3.13544 -3.11855 0.00594 -0.00332 3.12118 -3.13583 0.00163 0.00419 -3.14154 0.01981 -3.13139 -3.11283 0.01916 3.13609 -0.00932 -0.00133 3.13644 3.13529 -0.00247 0.00328 -3.13447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000534 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.433486e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.757 1.7594 1.7558 1.8453 1.7736 1.3581 1.4567 1.3541 1.2685 1.4014 1.3222 1.3196 1.3639 1.5287 1.0895 1.0891 1.5129 1.0935 1.0892 1.397 1.3979 1.3924 1.0842 1.3921 1.0838 1.4032 1.4035 1.3916 1.0825 1.3918 1.0822 1.0791 1.3925 1.3883 1.0832 1.3894 1.0812 1.3929 1.0822 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.3654 121.2858 109.5956 128.7434 123.7191 102.4703 102.8374 110.1688 107.1755 109.3161 111.1276 110.206 108.7756 114.2126 102.9079 108.7034 111.6515 110.5954 108.38 120.2611 113.4432 126.0032 119.3519 122.0941 118.5361 121.1792 119.7359 119.0626 121.1124 119.9907 118.8452 123.5117 118.5203 117.781 119.0397 120.7719 120.1671 119.0914 120.4422 120.4491 110.1537 122.8852 126.9611 119.9369 118.555 121.508 121.4601 118.2258 120.3122 119.404 119.5679 121.0209 119.0456 120.1397 120.8143 119.1973 120.5137 120.2867 119.2163 119.7895 120.9938 114.937 121.7091 123.3524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -53.0567 -174.261 70.9603 -19.794 154.3597 -174.3069 -0.7562 102.443 -18.5842 -136.315 -69.7595 169.2134 51.4826 0.7612 -179.1951 173.6918 -6.2646 172.9218 -0.4446 77.3217 -107.7651 0.5335 -179.0421 -0.4001 179.554 -0.0982 179.4696 -72.8078 100.9486 45.8251 -140.4185 166.4827 -19.7609 136.5503 -41.8886 -107.216 74.345 13.5537 -164.8852 -178.2512 0.0144 0.2435 178.509 177.208 -0.1463 -1.2432 -178.5974 1.0129 179.3387 -177.2641 1.0618 0.9595 -177.53 178.3434 -0.1461 -4.4355 175.6541 -179.3837 0.7058 -176.6096 2.888 -1.4027 178.0949 177.7106 -1.3112 -0.6256 -179.6474 -178.6798 0.3404 -0.1904 178.8298 -179.6718 0.0914 0.2399 -179.997 1.1359 -179.4151 -178.3514 1.0977 179.6844 -0.5346 -0.0771 179.7039 179.639 -0.1407 0.1887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0515493997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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5.157609 6.396175 7.137938 7.931770 3.845638 8.262681 4.463460 4.168732 6.372647 9.136005 7.955987 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824198 0.1394573 0.1085330 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= 671 670 670 670 671 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.1284950863 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508393549 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2788.6860889745 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550507790 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.6057498681 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0531755651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2747.9757603435 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0516238968 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.2045562598 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0526835191 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.4016460121 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528961053 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.7843754387 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527818990 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.1774616733 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544107107 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2773.6461688792 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0533974291 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.0678866662 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0535342583 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2780.6237496572 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539878039 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2778.2472947995 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538094676 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2778.8284000444 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538530540 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2777.9265137789 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537554569 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2780.2944649342 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539374373 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2783.8369006041 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0542032723 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2785.7036752724 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0543493556 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2785.0705600032 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0542991622 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2789.1202518727 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0546198930 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.8671170352 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544262195 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.9615388608 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544357599 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.1129724999 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544456500 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.1364990010 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544459025 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.15317355396 -2653.30384405384 -0.150670499886 -2653.65967194294 -0.355827889102 -2653.72312345007 -0.063451507130 -2653.76845546666 -0.045332016582 -2653.76981838798 -0.001362921323 -2653.77012037629 -0.000301988307 -2653.77014894884 -0.000028572554 -2653.77015128404 -0.000002335200 -2653.77015178191 -0.000000497868 -2653.77015182121 -0.000000039307 -2653.77015182489 -0.000000003673 -2653.77015182521 -0.000000000321 -2653.77015182523 -0.000000000021 -2653.77015182531 -0.000000000076 -2653.77015182529 0.000000000016 -2653.77015182521 0.000000000075 -2653.77015183 17 2.647038581815e+03 -1.178928404448e+04 3.724345308549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.32318435e-01 -2.38553371e-03 -8.34594256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004262415 0.007136531 0.012161641 -0.001867257 -0.006939920 -0.012664278 0.007493780 -0.012361328 -0.002376068 0.000632652 0.012023357 0.004750505 0.003145941 -0.010426980 0.004235050 -0.007337778 -0.005319956 0.001562031 0.006574128 0.013129517 0.012023322 -0.004454497 0.002654893 -0.014579399 0.005154976 -0.004160157 0.005466762 -0.006803402 -0.001166131 0.003240742 0.003054785 0.004511419 0.001537451 -0.001801563 0.000891631 0.001344457 -0.001238445 -0.002997321 0.003962198 0.001196424 0.004721170 -0.001045297 0.000502128 -0.000691616 -0.002047380 -0.001714390 -0.004930276 0.001558229 0.001043689 0.003766672 -0.003952268 -0.003502320 -0.016095458 -0.003834550 -0.000433289 -0.004107697 -0.003332596 -0.004301437 -0.000233459 -0.004274759 0.001269552 0.002962706 0.005517670 0.003905366 -0.001427355 0.003391543 -0.002171954 -0.001935831 -0.004892081 -0.003371240 0.005314077 0.001225963 0.000674723 0.016120189 -0.008519267 0.000027396 0.000690719 0.000324952 -0.000518103 -0.000708011 -0.000223195 -0.000087774 0.001186785 -0.000110240 0.000707480 -0.000733989 0.000093042 0.000018141 -0.000423529 0.001073725 0.000214113 0.000509468 0.000058506 -0.000289161 -0.001039829 -0.000563354 0.000094417 -0.000012395 -0.001169341 -0.000097572 0.000037604 0.000761650 -0.000536153 0.000597451 -0.000228522 0.000441238 -0.000200364 0.000349836 0.000104562 -0.000949110 -0.000747615 0.000008429 0.000606521 -0.000079066 0.016120189 0.004917909 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77496527798 -2653.77496698537 -0.000001707389 -2653.77496698427 0.000000001095 -2653.77496700907 -0.000000024800 -2653.77496701300 -0.000000003922 -2653.77496701327 -0.000000000271 -2653.77496701359 -0.000000000326 -2653.77496701341 0.000000000186 -2653.77496701350 -0.000000000097 -2653.77496701313 0.000000000372 -2653.77496701 10 2.646279144139e+03 -1.183461767224e+04 3.747481507990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT156240.800S Sat Jul 24 00:31:22 2021 2.27981699e-02 -4.16636031e-01 -9.08308526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.774967 3.612E-9 4.46E-6 5.5922066,-0.9773512,-4.6148554,-1.1855302,-2.0334249,0.9300587 C01 [X(C17H13Cl3N4S1)] -0.4523131 0.0572334 0.8895318 0.000000413 0.000001961 0.000000990 -0.000000065 -0.000001048 -0.000003550 0.000002411 -0.000004307 -0.000002593 -0.000006591 0.000003072 -0.000002007 -0.000000316 -0.000002768 -0.000003273 0.000004416 0.000007607 0.000009837 -0.000015486 -0.000004714 -0.000003626 -0.000016101 0.000005791 0.000010515 -0.000001083 -0.000002276 -0.000002364 -0.000001533 0.000001336 0.000001786 0.000004472 -0.000009366 -0.000000273 -0.000000347 0.000002854 -0.000001232 0.000000291 -0.000000936 0.000001440 -0.000000913 0.000000620 0.000003185 -0.000000037 -0.000002082 -0.000004933 -0.000000516 -0.000002192 -0.000003954 0.000000462 -0.000001305 -0.000004064 0.000011992 0.000006165 0.000002744 -0.000005694 -0.000001333 -0.000005374 0.000001385 0.000001756 -0.000000960 0.000000560 0.000004739 0.000006319 0.000005646 -0.000003207 0.000003421 0.000002336 -0.000004391 -0.000001311 -0.000006740 0.000008528 -0.000000750 0.000021745 -0.000003364 -0.000003781 -0.000001408 -0.000000960 0.000003081 0.000000774 -0.000001667 0.000000814 -0.000000969 -0.000002865 -0.000000509 -0.000000040 -0.000000362 -0.000000144 0.000000286 0.000000214 -0.000000464 0.000001511 0.000001330 0.000002260 0.000000390 0.000000721 -0.000000940 -0.000000378 -0.000000261 0.000001017 -0.000000959 0.000001148 0.000000405 0.000000856 -0.000000515 -0.000000644 -0.000001162 -0.000000209 -0.000001658 0.000001101 0.000000626 -0.000000465 -0.000000711 0.000001659 0.000001055 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization imibenconazole_trans CONF66 gas EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF66 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/imibenconazole_trans/gas/CONF66/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.757 1.7594 1.7558 1.8453 1.7736 1.3581 1.4567 1.3541 1.2685 1.4014 1.3222 1.3196 1.3639 1.5287 1.0895 1.0891 1.5129 1.0935 1.0892 1.397 1.3979 1.3924 1.0842 1.3921 1.0838 1.4032 1.4035 1.3916 1.0825 1.3918 1.0822 1.0791 1.3925 1.3883 1.0832 1.3894 1.0812 1.3929 1.0822 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.3654 121.2858 109.5956 128.7434 123.7191 102.4703 102.8374 110.1688 107.1755 109.3161 111.1276 110.206 108.7756 114.2126 102.9079 108.7034 111.6515 110.5954 108.38 120.2611 113.4432 126.0032 119.3519 122.0941 118.5361 121.1792 119.7359 119.0626 121.1124 119.9907 118.8452 123.5117 118.5203 117.781 119.0397 120.7719 120.1671 119.0914 120.4422 120.4491 110.1537 122.8852 126.9611 119.9369 118.555 121.508 121.4601 118.2258 120.3122 119.404 119.5679 121.0209 119.0456 120.1397 120.8143 119.1973 120.5137 120.2867 119.2163 119.7895 120.9938 114.937 121.7091 123.3524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -53.0567 -174.261 70.9603 -19.794 154.3597 -174.3069 -0.7562 102.443 -18.5842 -136.315 -69.7595 169.2134 51.4826 0.7612 -179.1951 173.6918 -6.2646 172.9218 -0.4446 77.3217 -107.7651 0.5335 -179.0421 -0.4001 179.554 -0.0982 179.4696 -72.8078 100.9486 45.8251 -140.4185 166.4827 -19.7609 136.5503 -41.8886 -107.216 74.345 13.5537 -164.8852 -178.2512 0.0144 0.2435 178.509 177.208 -0.1463 -1.2432 -178.5974 1.0129 179.3387 -177.2641 1.0618 0.9595 -177.53 178.3434 -0.1461 -4.4355 175.6541 -179.3837 0.7058 -176.6096 2.888 -1.4027 178.0949 177.7106 -1.3112 -0.6256 -179.6474 -178.6798 0.3404 -0.1904 178.8298 -179.6718 0.0914 0.2399 -179.997 1.1359 -179.4151 -178.3514 1.0977 179.6844 -0.5346 -0.0771 179.7039 179.639 -0.1407 0.1887 -179.5911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00347 0.00447 0.00769 0.01093 0.01394 0.01654 0.01701 0.01710 0.01749 0.01799 0.01902 0.02128 0.02199 0.02218 0.02343 0.02426 0.02531 0.02556 0.02597 0.02677 0.02853 0.02928 0.02971 0.03053 0.03677 0.03886 0.04099 0.05090 0.05323 0.05782 0.06349 0.07141 0.07221 0.08150 0.08638 0.09138 0.10879 0.11272 0.11331 0.11613 0.11620 0.11642 0.11920 0.12206 0.12624 0.12658 0.13007 0.15163 0.15839 0.15963 0.16198 0.16994 0.17478 0.18065 0.18419 0.18742 0.19212 0.19363 0.19569 0.19985 0.21162 0.21476 0.22726 0.22836 0.23695 0.25335 0.25440 0.25618 0.25753 0.26956 0.28735 0.29412 0.31727 0.32789 0.33104 0.33278 0.34067 0.34430 0.34934 0.35530 0.35618 0.35946 0.36030 0.36163 0.36213 0.36432 0.36571 0.36973 0.37092 0.37764 0.40390 0.41185 0.41277 0.41856 0.42428 0.45020 0.45826 0.46154 0.46311 0.46359 0.47617 0.50563 0.50772 0.50849 0.60148 0.74884 0.89506 Angle between quadratic step and forces= 65.62 degrees. 1 2 0.00011931 0.00000003 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.32030 3.32470 3.31802 3.48715 3.35166 2.56652 2.75276 2.55897 2.39707 2.64826 2.49860 2.49371 2.57733 2.88883 2.05894 2.05806 2.85890 2.06645 2.05830 2.63991 2.64169 2.63123 2.04892 2.63077 2.04812 2.65164 2.65221 2.62974 2.04558 2.63004 2.04513 2.03918 2.63151 2.62358 2.04691 2.62551 2.04324 2.63220 2.04497 2.03924 1.75171 2.11684 1.91280 2.24700 2.15931 1.78844 1.79485 1.92281 1.87057 1.90793 1.93954 1.92346 1.89849 1.99339 1.79608 1.89723 1.94869 1.93025 1.89159 2.09895 1.97996 2.19917 2.08308 2.13094 2.06884 2.11498 2.08979 2.07803 2.11381 2.09423 2.07424 2.15569 2.06857 2.05567 2.07764 2.10787 2.09731 2.07854 2.10211 2.10223 1.92254 2.14475 2.21589 2.09329 2.06918 2.12071 2.11988 2.06343 2.09984 2.08399 2.08685 2.11221 2.07774 2.09683 2.10861 2.08039 2.10336 2.09940 2.08072 2.09072 2.11174 2.00603 2.12422 2.15291 -0.92601 -3.04143 1.23849 -0.34547 2.69408 -3.04223 -0.01320 1.78797 -0.32436 -2.37915 -1.21753 2.95333 0.89854 0.01329 -3.12755 3.03149 -0.10934 3.01806 -0.00776 1.34952 -1.88086 0.00931 -3.12487 -0.00698 3.13381 -0.00171 3.13233 -1.27074 1.76189 0.79980 -2.45076 2.90567 -0.34489 2.38325 -0.73109 -1.87127 1.29757 0.23656 -2.87779 -3.11107 0.00025 0.00425 3.11557 3.09286 -0.00255 -0.02170 -3.11711 0.01768 3.13005 -3.09384 0.01853 0.01675 -3.09848 3.11268 -0.00255 -0.07741 3.06574 -3.13084 0.01232 -3.08242 0.05040 -0.02448 3.10834 3.10164 -0.02289 -0.01092 -3.13544 -3.11855 0.00594 -0.00332 3.12117 -3.13586 0.00160 0.00419 -3.14154 0.01982 -3.13138 -3.11282 0.01916 3.13609 -0.00933 -0.00135 3.13642 3.13529 -0.00246 0.00329 -3.13446 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00003 -0.00008 -0.00002 -0.00009 -0.00003 0.00003 0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00006 0.00006 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00001 0.00005 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00006 -0.00006 -0.00007 -0.00003 0.00003 -0.00013 -0.00005 0.00006 0.00007 0.00007 -0.00004 -0.00003 -0.00003 -0.00004 0.00005 0.00006 0.00014 -0.00011 -0.00018 0.00023 0.00024 0.00012 -0.00002 0.00010 0.00001 -0.00015 0.00000 0.00011 0.00017 0.00013 0.00019 0.00009 0.00015 0.00002 0.00003 0.00003 0.00005 0.00003 0.00005 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00003 -0.00008 -0.00002 -0.00009 -0.00003 0.00003 0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00006 0.00006 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 3.32032 3.32472 3.31805 3.48714 3.35170 2.56651 2.75276 2.55895 2.39706 2.64828 2.49859 2.49371 2.57732 2.88882 2.05895 2.05807 2.85890 2.06644 2.05830 2.63991 2.64169 2.63123 2.04892 2.63077 2.04812 2.65163 2.65221 2.62973 2.04558 2.63003 2.04513 2.03918 2.63151 2.62359 2.04691 2.62551 2.04324 2.63219 2.04497 2.03924 1.75170 2.11685 1.91280 2.24700 2.15928 1.78845 1.79486 1.92285 1.87058 1.90793 1.93951 1.92344 1.89849 1.99336 1.79611 1.89723 1.94868 1.93026 1.89159 2.09895 1.97997 2.19916 2.08308 2.13094 2.06885 2.11497 2.08978 2.07804 2.11381 2.09422 2.07425 2.15565 2.06861 2.05567 2.07763 2.10787 2.09731 2.07853 2.10212 2.10223 1.92255 2.14475 2.21589 2.09327 2.06918 2.12073 2.11987 2.06344 2.09984 2.08398 2.08685 2.11223 2.07771 2.09685 2.10862 2.08038 2.10336 2.09940 2.08071 2.09071 2.11176 2.00602 2.12422 2.15292 -0.92608 -3.04149 1.23842 -0.34550 2.69411 -3.04236 -0.01325 1.78803 -0.32428 -2.37907 -1.21757 2.95330 0.89851 0.01325 -3.12750 3.03155 -0.10919 3.01794 -0.00794 1.34975 -1.88062 0.00943 -3.12490 -0.00688 3.13382 -0.00186 3.13234 -1.27062 1.76206 0.79993 -2.45057 2.90576 -0.34474 2.38327 -0.73106 -1.87124 1.29761 0.23659 -2.87774 -3.11107 0.00025 0.00423 3.11556 3.09287 -0.00254 -0.02168 -3.11708 0.01768 3.13006 -3.09384 0.01853 0.01674 -3.09850 3.11266 -0.00258 -0.07749 3.06572 -3.13093 0.01228 -3.08239 0.05041 -0.02444 3.10836 3.10165 -0.02287 -0.01091 -3.13543 -3.11856 0.00593 -0.00333 3.12117 -3.13580 0.00165 0.00419 -3.14154 0.01981 -3.13139 -3.11281 0.01918 3.13610 -0.00931 -0.00132 3.13645 3.13528 -0.00247 0.00327 -3.13448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000766 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.986687e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.757 1.7594 1.7558 1.8453 1.7736 1.3581 1.4567 1.3541 1.2685 1.4014 1.3222 1.3196 1.3639 1.5287 1.0895 1.0891 1.5129 1.0935 1.0892 1.397 1.3979 1.3924 1.0842 1.3921 1.0838 1.4032 1.4035 1.3916 1.0825 1.3918 1.0822 1.0791 1.3925 1.3883 1.0832 1.3894 1.0812 1.3929 1.0822 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.3654 121.2858 109.5956 128.7434 123.7191 102.4703 102.8374 110.1688 107.1755 109.3161 111.1276 110.206 108.7756 114.2126 102.9079 108.7034 111.6515 110.5954 108.38 120.2611 113.4432 126.0032 119.3519 122.0941 118.5361 121.1792 119.7359 119.0626 121.1124 119.9907 118.8452 123.5117 118.5203 117.781 119.0397 120.7719 120.1671 119.0914 120.4422 120.4491 110.1537 122.8852 126.9611 119.9369 118.555 121.508 121.4601 118.2258 120.3122 119.404 119.5679 121.0209 119.0456 120.1397 120.8143 119.1973 120.5137 120.2867 119.2163 119.7895 120.9938 114.937 121.7091 123.3524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -53.0567 -174.261 70.9603 -19.794 154.3597 -174.3069 -0.7562 102.443 -18.5842 -136.315 -69.7595 169.2134 51.4826 0.7612 -179.1951 173.6918 -6.2646 172.9218 -0.4446 77.3217 -107.7651 0.5335 -179.0421 -0.4001 179.554 -0.0982 179.4696 -72.8078 100.9486 45.8251 -140.4185 166.4827 -19.7609 136.5503 -41.8886 -107.216 74.345 13.5537 -164.8852 -178.2512 0.0144 0.2435 178.509 177.208 -0.1463 -1.2432 -178.5974 1.0129 179.3387 -177.2641 1.0618 0.9595 -177.53 178.3434 -0.1461 -4.4355 175.6541 -179.3837 0.7058 -176.6096 2.888 -1.4027 178.0949 177.7106 -1.3112 -0.6256 -179.6474 -178.6798 0.3404 -0.1904 178.8298 -179.6718 0.0914 0.2399 -179.997 1.1359 -179.4151 -178.3514 1.0977 179.6844 -0.5346 -0.0771 179.7039 179.639 -0.1407 0.1887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 685 A 660 A 660 1069 685 105 105 2787.1364990010 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544459025 0.000000 8.703418 0.000000 5.419972 7.609125 0.000000 4.794830 7.009304 8.505811 0.000000 4.893965 6.518076 7.144590 3.269716 0.000000 3.075951 6.032513 5.954822 2.649961 3.341451 0.000000 5.989757 7.192047 8.469451 3.556464 1.358141 4.443738 0.000000 6.814597 5.541433 7.728531 4.802959 2.192362 4.853387 2.264724 0.000000 3.543756 7.141163 6.732270 2.764059 1.456699 2.495141 2.453838 3.608930 0.000000 5.574635 6.061625 8.618236 1.845321 4.487420 2.878741 4.917917 5.520457 4.149357 0.000000 3.394619 6.537858 6.790012 1.773619 2.448366 1.268477 3.369726 4.254460 1.528705 2.780052 0.000000 5.995762 4.550247 8.009606 2.825575 4.357356 2.953007 4.920005 4.866241 4.361645 1.512864 3.132044 0.000000 6.228465 4.018972 7.569574 4.002408 5.344758 3.323485 6.095473 5.745096 5.249203 2.512412 3.956533 1.396981 0.000000 6.584252 4.020990 8.179884 3.215901 3.791669 3.558804 4.177230 3.755619 4.261296 2.547598 3.446062 1.397923 2.402409 0.000000 2.741684 5.966755 4.556285 3.986812 3.713305 1.401401 5.011250 5.036806 2.945916 4.195559 2.355117 3.955253 3.998754 4.383567 0.000000 6.989382 2.726895 7.302625 5.129538 5.795989 4.155348 6.588238 5.742357 5.931272 3.804520 4.847856 2.429886 1.392384 2.785894 4.460864 0.000000 7.294831 2.729259 7.919576 4.531193 4.375830 4.333437 4.839513 3.716036 5.054487 3.827204 4.424291 2.429697 2.784972 1.392141 4.794416 2.422757 0.000000 5.527355 5.473109 6.653013 4.118407 1.354146 3.687736 2.216273 1.319616 2.534699 4.891926 3.184639 4.324715 5.114406 3.516885 3.762257 5.237299 3.659695 0.000000 1.757029 7.220146 4.012794 4.877986 4.445478 2.470673 5.740979 5.969266 3.433478 5.322110 3.199387 5.288020 5.306964 5.751711 1.403190 5.780911 6.177367 4.651483 0.000000 4.031211 4.844101 4.017760 4.829198 4.138323 2.410796 5.439677 4.849707 3.828280 4.713124 3.336511 4.007529 3.770330 4.227134 1.403490 3.777570 4.218835 3.701779 2.403027 0.000000 7.468744 1.759356 7.472334 5.327581 5.354328 4.577352 6.026359 4.817807 5.825563 4.303294 5.025864 2.791291 2.399250 2.399813 4.817525 1.391598 1.391755 4.567929 6.179469 3.988821 0.000000 2.713926 7.527741 2.719317 6.220359 5.368446 3.738771 6.699825 6.621243 4.542676 6.579833 4.502564 6.360572 6.201116 6.734008 2.439361 6.427859 6.928777 5.340925 1.392537 2.785684 6.771914 0.000000 4.539707 5.268920 2.730053 6.175849 5.102528 3.695175 6.428957 5.611112 4.839796 6.091176 4.594779 5.332141 4.940137 5.472794 2.435396 4.693805 5.237200 4.517721 2.782834 1.388338 4.836156 2.421484 0.000000 4.007047 6.659058 1.755821 6.758739 5.638015 4.199261 6.990722 6.448153 5.128766 6.892300 5.056187 6.365572 6.035735 6.602554 2.800476 5.957250 6.516416 5.267923 2.397527 2.398825 6.189354 1.389361 1.392901 0.000000 6.982578 6.625406 8.707674 4.451674 2.090044 5.161397 1.322201 1.363867 3.489334 5.481661 4.266404 5.155704 6.264481 4.108376 5.602520 6.508522 4.439917 2.097925 6.461995 5.714996 5.692570 7.282872 6.610584 7.334696 0.000000 3.806123 8.136647 7.590515 2.877018 2.060691 3.287370 2.511824 4.225823 1.089546 4.557758 2.173651 5.046774 6.046925 4.979491 3.866400 6.847494 5.903913 3.354776 4.146148 4.871550 6.764918 5.279254 5.860342 6.023675 3.766325 0.000000 2.952469 7.348011 5.838141 3.706902 2.087487 2.673722 3.238884 4.020816 1.089078 4.922796 2.161739 5.015700 5.690207 4.967778 2.591053 6.251980 5.578967 2.814057 2.722862 3.485813 6.181014 3.663450 4.254630 4.317602 4.134630 1.771171 0.000000 6.534105 6.579413 9.704945 2.345745 5.169936 3.950697 5.351426 6.060159 4.948648 1.093517 3.698987 2.169173 3.164475 2.975994 5.283277 4.404103 4.273442 5.616826 6.391511 5.775732 4.838435 7.665430 7.153208 7.982044 5.864383 5.209738 5.819791 0.000000 5.206237 6.499702 8.417088 2.425000 5.142934 2.812700 5.726248 6.356529 4.540990 1.089206 3.041817 2.152771 2.601683 3.425859 4.071654 3.986358 4.569803 5.574965 5.058839 4.701177 4.777007 6.309645 6.024019 6.708302 6.384794 4.942094 5.162601 1.770106 0.000000 6.086361 4.866037 7.670937 4.294494 6.021718 3.473792 6.825433 6.673570 5.686453 2.702781 4.264705 2.151674 1.084244 3.388163 4.148226 2.140332 3.868792 5.927798 5.303867 4.093171 3.378420 6.205271 5.203326 6.151988 7.137723 6.422095 6.065581 3.334136 2.343238 0.000000 6.725272 4.866245 8.718927 2.886810 3.307446 3.870930 3.378553 3.283648 3.947863 2.764838 3.386298 2.154882 3.389303 1.083817 4.794783 3.869445 2.137421 3.243772 6.078174 4.825796 3.377193 7.130346 6.081650 7.117236 3.318885 4.501140 4.803169 3.011837 3.793206 4.290857 0.000000 7.424772 2.862298 7.218688 6.059524 6.722528 4.818798 7.591416 6.665125 6.777519 4.668706 5.673291 3.412114 2.157021 3.868329 4.929983 1.082475 3.401203 6.115579 6.138028 4.123121 2.149946 6.622124 4.801880 6.035688 7.509464 7.721354 6.986300 5.266062 4.661724 2.473014 4.951792 0.000000 7.916798 2.871176 8.280951 5.138429 4.414689 5.079482 4.703518 3.223959 5.360907 4.697994 5.012513 3.409526 3.866911 2.153140 5.445792 3.402802 1.082237 3.527002 6.776405 4.811872 2.152865 7.452086 5.701266 6.973864 4.023294 6.177246 5.877880 5.070573 5.525866 4.950460 2.463413 4.293531 0.000000 5.204770 4.958068 5.659681 4.519411 2.141244 3.412784 3.242755 2.149004 2.863102 5.039165 3.288362 4.306564 4.815461 3.662438 3.143226 4.782024 3.586590 1.079087 4.043693 2.807415 4.187441 4.561307 3.489178 4.310616 3.156651 3.854865 2.825587 5.891233 5.574531 5.583745 3.704918 5.536495 3.582273 0.000000 4.881015 3.845711 4.878807 4.632142 4.107405 2.600273 5.287626 4.471095 4.069672 4.250978 3.425347 3.266982 2.976144 3.370072 2.140336 2.803602 3.204211 3.502208 3.379970 1.083178 2.906400 3.868584 2.149127 3.385503 5.394668 5.133300 3.988134 5.245417 4.384094 3.508043 4.095687 3.262039 3.851870 2.677755 0.000000 2.841173 8.587740 2.864632 6.986129 6.128202 4.615789 7.417789 7.479739 5.209325 7.457306 5.289849 7.353651 7.211616 7.757625 3.415417 7.481634 7.994743 6.203712 2.149477 3.866903 7.852430 1.081238 3.403497 2.153708 8.072312 5.801098 4.254426 8.529032 7.128081 7.146994 8.106100 7.644012 8.502844 5.479911 4.949734 0.000000 5.621811 4.743912 2.872098 6.924282 5.718256 4.559993 6.987320 5.839942 5.671131 6.688817 5.436319 5.730423 5.211352 5.741565 3.415395 4.670916 5.242652 4.914770 3.864979 2.150395 4.674991 3.400255 1.082153 2.152116 6.978259 6.725402 5.144170 7.708021 6.683164 5.556304 6.421932 4.645497 5.614603 3.842308 2.484552 4.296013 0.000000 8.001145 7.190895 9.730622 5.166289 3.130466 6.164205 2.100618 2.154751 4.475831 6.169020 5.225496 5.868216 7.026170 4.734599 6.666903 7.243233 5.021260 3.138700 7.535260 6.755062 6.340473 8.357554 7.642787 8.391954 1.079118 4.608484 5.157609 6.396175 7.137938 7.931770 3.845638 8.262681 4.463460 4.168732 6.372647 9.136005 7.955987 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824198 0.1394573 0.1085330 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77496701323 -2653.77496701337 -0.000000000143 -2653.77496701 2 2.646279144236e+03 -1.183461767254e+04 3.747481508193e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.96% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.79D+02 5.79D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 1.25D+02 1.42D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 1.46D+00 8.28D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 9.08D-03 6.85D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.35D-05 3.70D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 6.97D-08 2.00D-05. 68 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.06D-10 9.21D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.48D-13 2.39D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 2.34D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 757 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.124 25.231 310.221 -4.312 26.912 227.217 434.901 45.076 519.796 -16.996 55.345 375.361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70137.700S Sat Jul 24 01:46:49 2021 2.27981252e-02 -4.16636154e-01 -9.08308561e-01 2.95124099e+02 2.52307569e+01 3.10220781e+02 -4.31152910e+00 2.69116080e+01 2.27216763e+02 -0.0017 -0.0006 0.0013 1.0043 2.3774 4.1088 14.2168 21.0215 28.2865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1142 20.9981 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0.000004421 0.000007611 0.000009837 -0.000015485 -0.000004717 -0.000003623 -0.000016101 0.000005790 0.000010512 -0.000001084 -0.000002274 -0.000002361 -0.000001533 0.000001336 0.000001787 0.000004471 -0.000009373 -0.000000277 -0.000000347 0.000002857 -0.000001232 0.000000290 -0.000000938 0.000001440 -0.000000910 0.000000619 0.000003182 -0.000000040 -0.000002083 -0.000004932 -0.000000516 -0.000002191 -0.000003957 0.000000460 -0.000001307 -0.000004064 0.000011994 0.000006164 0.000002750 -0.000005699 -0.000001334 -0.000005377 0.000001386 0.000001759 -0.000000958 0.000000561 0.000004742 0.000006323 0.000005645 -0.000003204 0.000003422 0.000002335 -0.000004386 -0.000001309 -0.000006737 0.000008524 -0.000000751 0.000021746 -0.000003362 -0.000003782 -0.000001409 -0.000000962 0.000003080 0.000000773 -0.000001665 0.000000814 -0.000000969 -0.000002865 -0.000000509 -0.000000040 -0.000000362 -0.000000145 0.000000286 0.000000214 -0.000000463 0.000001511 0.000001329 0.000002260 0.000000390 0.000000721 -0.000000940 -0.000000379 -0.000000261 0.000001018 -0.000000959 0.000001149 0.000000405 0.000000858 -0.000000516 -0.000000643 -0.000001162 -0.000000210 -0.000001658 0.000001102 0.000000625 -0.000000465 -0.000000711 0.000001660 0.000001053 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #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 imibenconazole_trans CONF66 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 685 A 660 A 660 1069 685 105 105 2787.1364990010 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544459025 0.000000 8.703418 0.000000 5.419972 7.609125 0.000000 4.794830 7.009304 8.505811 0.000000 4.893965 6.518076 7.144590 3.269716 0.000000 3.075951 6.032513 5.954822 2.649961 3.341451 0.000000 5.989757 7.192047 8.469451 3.556464 1.358141 4.443738 0.000000 6.814597 5.541433 7.728531 4.802959 2.192362 4.853387 2.264724 0.000000 3.543756 7.141163 6.732270 2.764059 1.456699 2.495141 2.453838 3.608930 0.000000 5.574635 6.061625 8.618236 1.845321 4.487420 2.878741 4.917917 5.520457 4.149357 0.000000 3.394619 6.537858 6.790012 1.773619 2.448366 1.268477 3.369726 4.254460 1.528705 2.780052 0.000000 5.995762 4.550247 8.009606 2.825575 4.357356 2.953007 4.920005 4.866241 4.361645 1.512864 3.132044 0.000000 6.228465 4.018972 7.569574 4.002408 5.344758 3.323485 6.095473 5.745096 5.249203 2.512412 3.956533 1.396981 0.000000 6.584252 4.020990 8.179884 3.215901 3.791669 3.558804 4.177230 3.755619 4.261296 2.547598 3.446062 1.397923 2.402409 0.000000 2.741684 5.966755 4.556285 3.986812 3.713305 1.401401 5.011250 5.036806 2.945916 4.195559 2.355117 3.955253 3.998754 4.383567 0.000000 6.989382 2.726895 7.302625 5.129538 5.795989 4.155348 6.588238 5.742357 5.931272 3.804520 4.847856 2.429886 1.392384 2.785894 4.460864 0.000000 7.294831 2.729259 7.919576 4.531193 4.375830 4.333437 4.839513 3.716036 5.054487 3.827204 4.424291 2.429697 2.784972 1.392141 4.794416 2.422757 0.000000 5.527355 5.473109 6.653013 4.118407 1.354146 3.687736 2.216273 1.319616 2.534699 4.891926 3.184639 4.324715 5.114406 3.516885 3.762257 5.237299 3.659695 0.000000 1.757029 7.220146 4.012794 4.877986 4.445478 2.470673 5.740979 5.969266 3.433478 5.322110 3.199387 5.288020 5.306964 5.751711 1.403190 5.780911 6.177367 4.651483 0.000000 4.031211 4.844101 4.017760 4.829198 4.138323 2.410796 5.439677 4.849707 3.828280 4.713124 3.336511 4.007529 3.770330 4.227134 1.403490 3.777570 4.218835 3.701779 2.403027 0.000000 7.468744 1.759356 7.472334 5.327581 5.354328 4.577352 6.026359 4.817807 5.825563 4.303294 5.025864 2.791291 2.399250 2.399813 4.817525 1.391598 1.391755 4.567929 6.179469 3.988821 0.000000 2.713926 7.527741 2.719317 6.220359 5.368446 3.738771 6.699825 6.621243 4.542676 6.579833 4.502564 6.360572 6.201116 6.734008 2.439361 6.427859 6.928777 5.340925 1.392537 2.785684 6.771914 0.000000 4.539707 5.268920 2.730053 6.175849 5.102528 3.695175 6.428957 5.611112 4.839796 6.091176 4.594779 5.332141 4.940137 5.472794 2.435396 4.693805 5.237200 4.517721 2.782834 1.388338 4.836156 2.421484 0.000000 4.007047 6.659058 1.755821 6.758739 5.638015 4.199261 6.990722 6.448153 5.128766 6.892300 5.056187 6.365572 6.035735 6.602554 2.800476 5.957250 6.516416 5.267923 2.397527 2.398825 6.189354 1.389361 1.392901 0.000000 6.982578 6.625406 8.707674 4.451674 2.090044 5.161397 1.322201 1.363867 3.489334 5.481661 4.266404 5.155704 6.264481 4.108376 5.602520 6.508522 4.439917 2.097925 6.461995 5.714996 5.692570 7.282872 6.610584 7.334696 0.000000 3.806123 8.136647 7.590515 2.877018 2.060691 3.287370 2.511824 4.225823 1.089546 4.557758 2.173651 5.046774 6.046925 4.979491 3.866400 6.847494 5.903913 3.354776 4.146148 4.871550 6.764918 5.279254 5.860342 6.023675 3.766325 0.000000 2.952469 7.348011 5.838141 3.706902 2.087487 2.673722 3.238884 4.020816 1.089078 4.922796 2.161739 5.015700 5.690207 4.967778 2.591053 6.251980 5.578967 2.814057 2.722862 3.485813 6.181014 3.663450 4.254630 4.317602 4.134630 1.771171 0.000000 6.534105 6.579413 9.704945 2.345745 5.169936 3.950697 5.351426 6.060159 4.948648 1.093517 3.698987 2.169173 3.164475 2.975994 5.283277 4.404103 4.273442 5.616826 6.391511 5.775732 4.838435 7.665430 7.153208 7.982044 5.864383 5.209738 5.819791 0.000000 5.206237 6.499702 8.417088 2.425000 5.142934 2.812700 5.726248 6.356529 4.540990 1.089206 3.041817 2.152771 2.601683 3.425859 4.071654 3.986358 4.569803 5.574965 5.058839 4.701177 4.777007 6.309645 6.024019 6.708302 6.384794 4.942094 5.162601 1.770106 0.000000 6.086361 4.866037 7.670937 4.294494 6.021718 3.473792 6.825433 6.673570 5.686453 2.702781 4.264705 2.151674 1.084244 3.388163 4.148226 2.140332 3.868792 5.927798 5.303867 4.093171 3.378420 6.205271 5.203326 6.151988 7.137723 6.422095 6.065581 3.334136 2.343238 0.000000 6.725272 4.866245 8.718927 2.886810 3.307446 3.870930 3.378553 3.283648 3.947863 2.764838 3.386298 2.154882 3.389303 1.083817 4.794783 3.869445 2.137421 3.243772 6.078174 4.825796 3.377193 7.130346 6.081650 7.117236 3.318885 4.501140 4.803169 3.011837 3.793206 4.290857 0.000000 7.424772 2.862298 7.218688 6.059524 6.722528 4.818798 7.591416 6.665125 6.777519 4.668706 5.673291 3.412114 2.157021 3.868329 4.929983 1.082475 3.401203 6.115579 6.138028 4.123121 2.149946 6.622124 4.801880 6.035688 7.509464 7.721354 6.986300 5.266062 4.661724 2.473014 4.951792 0.000000 7.916798 2.871176 8.280951 5.138429 4.414689 5.079482 4.703518 3.223959 5.360907 4.697994 5.012513 3.409526 3.866911 2.153140 5.445792 3.402802 1.082237 3.527002 6.776405 4.811872 2.152865 7.452086 5.701266 6.973864 4.023294 6.177246 5.877880 5.070573 5.525866 4.950460 2.463413 4.293531 0.000000 5.204770 4.958068 5.659681 4.519411 2.141244 3.412784 3.242755 2.149004 2.863102 5.039165 3.288362 4.306564 4.815461 3.662438 3.143226 4.782024 3.586590 1.079087 4.043693 2.807415 4.187441 4.561307 3.489178 4.310616 3.156651 3.854865 2.825587 5.891233 5.574531 5.583745 3.704918 5.536495 3.582273 0.000000 4.881015 3.845711 4.878807 4.632142 4.107405 2.600273 5.287626 4.471095 4.069672 4.250978 3.425347 3.266982 2.976144 3.370072 2.140336 2.803602 3.204211 3.502208 3.379970 1.083178 2.906400 3.868584 2.149127 3.385503 5.394668 5.133300 3.988134 5.245417 4.384094 3.508043 4.095687 3.262039 3.851870 2.677755 0.000000 2.841173 8.587740 2.864632 6.986129 6.128202 4.615789 7.417789 7.479739 5.209325 7.457306 5.289849 7.353651 7.211616 7.757625 3.415417 7.481634 7.994743 6.203712 2.149477 3.866903 7.852430 1.081238 3.403497 2.153708 8.072312 5.801098 4.254426 8.529032 7.128081 7.146994 8.106100 7.644012 8.502844 5.479911 4.949734 0.000000 5.621811 4.743912 2.872098 6.924282 5.718256 4.559993 6.987320 5.839942 5.671131 6.688817 5.436319 5.730423 5.211352 5.741565 3.415395 4.670916 5.242652 4.914770 3.864979 2.150395 4.674991 3.400255 1.082153 2.152116 6.978259 6.725402 5.144170 7.708021 6.683164 5.556304 6.421932 4.645497 5.614603 3.842308 2.484552 4.296013 0.000000 8.001145 7.190895 9.730622 5.166289 3.130466 6.164205 2.100618 2.154751 4.475831 6.169020 5.225496 5.868216 7.026170 4.734599 6.666903 7.243233 5.021260 3.138700 7.535260 6.755062 6.340473 8.357554 7.642787 8.391954 1.079118 4.608484 5.157609 6.396175 7.137938 7.931770 3.845638 8.262681 4.463460 4.168732 6.372647 9.136005 7.955987 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824198 0.1394573 0.1085330 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77496701343 -2653.77496701354 -0.000000000112 -2653.77496701 2 2.646279144204e+03 -1.183461767317e+04 3.747481508857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT999.600S Sat Jul 24 01:47:57 2021 GINC-CIBELES06 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.774967 RMSD=2.543e-10 Dipole=-0.4523131,0.0572335,0.8895319 Quadrupole=5.5922066,-0.9773518,-4.6148548,-1.1855296,-2.0334244,0.9300592 PG=C01 [X(C17H13Cl3N4S1)] 0 2.0162963444 -0.6625941405 3.4618089588 0 -2.807442168 -1.1604623005 -3.7654426984 0 2.8647062485 -4.6622024102 -0.0962003519 0 -0.9424972268 2.7109554174 1.7721060726 0 1.5064986364 2.3470033963 -0.3635438164 0 -0.2091073289 0.1778447965 1.5117543986 0 1.4931317504 3.6782493965 -0.6321582313 0 1.1841947605 2.4786668062 -2.528084315 0 1.5702315057 1.8520250563 1.0049979409 0 -2.5508734648 1.8519819318 1.4883795484 0 0.1888736658 1.3811623108 1.4600545513 0 -2.6486867475 1.1423437921 0.1558615832 0 -3.2018263501 -0.139313789 0.1015782171 0 -2.1727285913 1.7149333968 -1.0272676364 0 0.580016863 -0.9191681029 1.1405799452 0 -3.2774966499 -0.8415557783 -1.0983653345 0 -2.2209362201 1.0203137992 -2.2327706698 0 1.3105100632 1.650721268 -1.5083109903 0 1.5981803854 -1.4494472776 1.9474802376 0 0.2742430624 -1.5913685547 -0.0529164272 0 -2.7718450836 -0.2575550733 -2.2558644355 0 2.2975796805 -2.5953502776 1.5774711373 0 0.9710172384 -2.7267099978 -0.4440533716 0 1.9799979289 -3.2218416235 0.3787320255 0 1.304304672 3.7036245957 -1.9405605102 0 1.9305726969 2.6708994978 1.6268576548 0 2.2839069971 1.0310999763 1.058298964 0 -3.2788206942 2.6641619236 1.5673543208 0 -2.7238017134 1.154946006 2.3072846716 0 -3.5547821879 -0.6116999349 1.0114455686 0 -1.7183370459 2.6987189833 -1.0084681259 0 -3.6977498903 -1.8385879451 -1.1310072497 0 -1.8132446386 1.4581757668 -3.134602631 0 1.2692928344 0.5728503749 -1.5387203622 0 -0.5315802605 -1.2062564974 -0.6657891963 0 3.0781501815 -2.9849330121 2.2162286642 0 0.7286651129 -3.2275869257 -1.3721926374 0 1.2582269237 4.6317926745 -2.4890833816 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #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 imibenconazole_trans CONF66 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 685 A 660 A 660 1069 685 105 105 2787.1364990010 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544459025 0.000000 8.703418 0.000000 5.419972 7.609125 0.000000 4.794830 7.009304 8.505811 0.000000 4.893965 6.518076 7.144590 3.269716 0.000000 3.075951 6.032513 5.954822 2.649961 3.341451 0.000000 5.989757 7.192047 8.469451 3.556464 1.358141 4.443738 0.000000 6.814597 5.541433 7.728531 4.802959 2.192362 4.853387 2.264724 0.000000 3.543756 7.141163 6.732270 2.764059 1.456699 2.495141 2.453838 3.608930 0.000000 5.574635 6.061625 8.618236 1.845321 4.487420 2.878741 4.917917 5.520457 4.149357 0.000000 3.394619 6.537858 6.790012 1.773619 2.448366 1.268477 3.369726 4.254460 1.528705 2.780052 0.000000 5.995762 4.550247 8.009606 2.825575 4.357356 2.953007 4.920005 4.866241 4.361645 1.512864 3.132044 0.000000 6.228465 4.018972 7.569574 4.002408 5.344758 3.323485 6.095473 5.745096 5.249203 2.512412 3.956533 1.396981 0.000000 6.584252 4.020990 8.179884 3.215901 3.791669 3.558804 4.177230 3.755619 4.261296 2.547598 3.446062 1.397923 2.402409 0.000000 2.741684 5.966755 4.556285 3.986812 3.713305 1.401401 5.011250 5.036806 2.945916 4.195559 2.355117 3.955253 3.998754 4.383567 0.000000 6.989382 2.726895 7.302625 5.129538 5.795989 4.155348 6.588238 5.742357 5.931272 3.804520 4.847856 2.429886 1.392384 2.785894 4.460864 0.000000 7.294831 2.729259 7.919576 4.531193 4.375830 4.333437 4.839513 3.716036 5.054487 3.827204 4.424291 2.429697 2.784972 1.392141 4.794416 2.422757 0.000000 5.527355 5.473109 6.653013 4.118407 1.354146 3.687736 2.216273 1.319616 2.534699 4.891926 3.184639 4.324715 5.114406 3.516885 3.762257 5.237299 3.659695 0.000000 1.757029 7.220146 4.012794 4.877986 4.445478 2.470673 5.740979 5.969266 3.433478 5.322110 3.199387 5.288020 5.306964 5.751711 1.403190 5.780911 6.177367 4.651483 0.000000 4.031211 4.844101 4.017760 4.829198 4.138323 2.410796 5.439677 4.849707 3.828280 4.713124 3.336511 4.007529 3.770330 4.227134 1.403490 3.777570 4.218835 3.701779 2.403027 0.000000 7.468744 1.759356 7.472334 5.327581 5.354328 4.577352 6.026359 4.817807 5.825563 4.303294 5.025864 2.791291 2.399250 2.399813 4.817525 1.391598 1.391755 4.567929 6.179469 3.988821 0.000000 2.713926 7.527741 2.719317 6.220359 5.368446 3.738771 6.699825 6.621243 4.542676 6.579833 4.502564 6.360572 6.201116 6.734008 2.439361 6.427859 6.928777 5.340925 1.392537 2.785684 6.771914 0.000000 4.539707 5.268920 2.730053 6.175849 5.102528 3.695175 6.428957 5.611112 4.839796 6.091176 4.594779 5.332141 4.940137 5.472794 2.435396 4.693805 5.237200 4.517721 2.782834 1.388338 4.836156 2.421484 0.000000 4.007047 6.659058 1.755821 6.758739 5.638015 4.199261 6.990722 6.448153 5.128766 6.892300 5.056187 6.365572 6.035735 6.602554 2.800476 5.957250 6.516416 5.267923 2.397527 2.398825 6.189354 1.389361 1.392901 0.000000 6.982578 6.625406 8.707674 4.451674 2.090044 5.161397 1.322201 1.363867 3.489334 5.481661 4.266404 5.155704 6.264481 4.108376 5.602520 6.508522 4.439917 2.097925 6.461995 5.714996 5.692570 7.282872 6.610584 7.334696 0.000000 3.806123 8.136647 7.590515 2.877018 2.060691 3.287370 2.511824 4.225823 1.089546 4.557758 2.173651 5.046774 6.046925 4.979491 3.866400 6.847494 5.903913 3.354776 4.146148 4.871550 6.764918 5.279254 5.860342 6.023675 3.766325 0.000000 2.952469 7.348011 5.838141 3.706902 2.087487 2.673722 3.238884 4.020816 1.089078 4.922796 2.161739 5.015700 5.690207 4.967778 2.591053 6.251980 5.578967 2.814057 2.722862 3.485813 6.181014 3.663450 4.254630 4.317602 4.134630 1.771171 0.000000 6.534105 6.579413 9.704945 2.345745 5.169936 3.950697 5.351426 6.060159 4.948648 1.093517 3.698987 2.169173 3.164475 2.975994 5.283277 4.404103 4.273442 5.616826 6.391511 5.775732 4.838435 7.665430 7.153208 7.982044 5.864383 5.209738 5.819791 0.000000 5.206237 6.499702 8.417088 2.425000 5.142934 2.812700 5.726248 6.356529 4.540990 1.089206 3.041817 2.152771 2.601683 3.425859 4.071654 3.986358 4.569803 5.574965 5.058839 4.701177 4.777007 6.309645 6.024019 6.708302 6.384794 4.942094 5.162601 1.770106 0.000000 6.086361 4.866037 7.670937 4.294494 6.021718 3.473792 6.825433 6.673570 5.686453 2.702781 4.264705 2.151674 1.084244 3.388163 4.148226 2.140332 3.868792 5.927798 5.303867 4.093171 3.378420 6.205271 5.203326 6.151988 7.137723 6.422095 6.065581 3.334136 2.343238 0.000000 6.725272 4.866245 8.718927 2.886810 3.307446 3.870930 3.378553 3.283648 3.947863 2.764838 3.386298 2.154882 3.389303 1.083817 4.794783 3.869445 2.137421 3.243772 6.078174 4.825796 3.377193 7.130346 6.081650 7.117236 3.318885 4.501140 4.803169 3.011837 3.793206 4.290857 0.000000 7.424772 2.862298 7.218688 6.059524 6.722528 4.818798 7.591416 6.665125 6.777519 4.668706 5.673291 3.412114 2.157021 3.868329 4.929983 1.082475 3.401203 6.115579 6.138028 4.123121 2.149946 6.622124 4.801880 6.035688 7.509464 7.721354 6.986300 5.266062 4.661724 2.473014 4.951792 0.000000 7.916798 2.871176 8.280951 5.138429 4.414689 5.079482 4.703518 3.223959 5.360907 4.697994 5.012513 3.409526 3.866911 2.153140 5.445792 3.402802 1.082237 3.527002 6.776405 4.811872 2.152865 7.452086 5.701266 6.973864 4.023294 6.177246 5.877880 5.070573 5.525866 4.950460 2.463413 4.293531 0.000000 5.204770 4.958068 5.659681 4.519411 2.141244 3.412784 3.242755 2.149004 2.863102 5.039165 3.288362 4.306564 4.815461 3.662438 3.143226 4.782024 3.586590 1.079087 4.043693 2.807415 4.187441 4.561307 3.489178 4.310616 3.156651 3.854865 2.825587 5.891233 5.574531 5.583745 3.704918 5.536495 3.582273 0.000000 4.881015 3.845711 4.878807 4.632142 4.107405 2.600273 5.287626 4.471095 4.069672 4.250978 3.425347 3.266982 2.976144 3.370072 2.140336 2.803602 3.204211 3.502208 3.379970 1.083178 2.906400 3.868584 2.149127 3.385503 5.394668 5.133300 3.988134 5.245417 4.384094 3.508043 4.095687 3.262039 3.851870 2.677755 0.000000 2.841173 8.587740 2.864632 6.986129 6.128202 4.615789 7.417789 7.479739 5.209325 7.457306 5.289849 7.353651 7.211616 7.757625 3.415417 7.481634 7.994743 6.203712 2.149477 3.866903 7.852430 1.081238 3.403497 2.153708 8.072312 5.801098 4.254426 8.529032 7.128081 7.146994 8.106100 7.644012 8.502844 5.479911 4.949734 0.000000 5.621811 4.743912 2.872098 6.924282 5.718256 4.559993 6.987320 5.839942 5.671131 6.688817 5.436319 5.730423 5.211352 5.741565 3.415395 4.670916 5.242652 4.914770 3.864979 2.150395 4.674991 3.400255 1.082153 2.152116 6.978259 6.725402 5.144170 7.708021 6.683164 5.556304 6.421932 4.645497 5.614603 3.842308 2.484552 4.296013 0.000000 8.001145 7.190895 9.730622 5.166289 3.130466 6.164205 2.100618 2.154751 4.475831 6.169020 5.225496 5.868216 7.026170 4.734599 6.666903 7.243233 5.021260 3.138700 7.535260 6.755062 6.340473 8.357554 7.642787 8.391954 1.079118 4.608484 5.157609 6.396175 7.137938 7.931770 3.845638 8.262681 4.463460 4.168732 6.372647 9.136005 7.955987 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824198 0.1394573 0.1085330 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77496701342 -2653.77496701369 -0.000000000262 -2653.77496701 2 2.646279144204e+03 -1.183461767317e+04 3.747481508857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 3.9819 311.37 0.0447 0.000 105 106 0.67620 -2653.62863391 2 Singlet-A 4.5731 271.11 0.0274 0.000 101 106 0.13246 102 106 0.13221 105 107 0.63379 3 Singlet-A 4.6111 268.88 0.0201 0.000 103 106 0.16602 104 106 0.65957 4 Singlet-A 4.7162 262.89 0.1018 0.000 103 106 0.63545 104 106 -0.17805 105 109 0.14554 5 Singlet-A 4.9339 251.29 0.0142 0.000 102 106 0.12763 104 109 -0.14166 104 110 0.12169 105 108 0.53542 105 110 -0.29513 6 Singlet-A 5.0101 247.47 0.0117 0.000 102 106 0.13024 103 106 -0.13152 104 108 -0.15255 104 110 0.10782 105 108 -0.23455 105 109 0.50334 105 110 -0.23334 7 Singlet-A 5.0992 243.15 0.0232 0.000 101 106 0.31938 102 106 0.20573 104 107 0.48307 105 107 -0.17665 105 110 0.25002 8 Singlet-A 5.1135 242.46 0.0575 0.000 101 106 0.34213 102 106 -0.27238 104 107 -0.20645 104 110 -0.12774 105 108 0.26845 105 109 0.35354 9 Singlet-A 5.1604 240.26 0.0091 0.000 100 106 0.13834 101 106 -0.29530 103 107 0.48605 103 108 -0.19731 104 107 0.13676 104 110 -0.13348 105 109 0.18521 10 Singlet-A 5.1674 239.94 0.0226 0.000 102 106 0.36092 104 107 -0.34709 104 108 -0.13645 104 109 -0.10609 104 110 0.10861 105 110 0.37616 PT35601S Sat Jul 24 02:27:34 2021 GINC-CIBELES06 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.774967 RMSD=3.024e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 2.0162963444 -0.6625941405 3.4618089588 0 -2.807442168 -1.1604623005 -3.7654426984 0 2.8647062485 -4.6622024102 -0.0962003519 0 -0.9424972268 2.7109554174 1.7721060726 0 1.5064986364 2.3470033963 -0.3635438164 0 -0.2091073289 0.1778447965 1.5117543986 0 1.4931317504 3.6782493965 -0.6321582313 0 1.1841947605 2.4786668062 -2.528084315 0 1.5702315057 1.8520250563 1.0049979409 0 -2.5508734648 1.8519819318 1.4883795484 0 0.1888736658 1.3811623108 1.4600545513 0 -2.6486867475 1.1423437921 0.1558615832 0 -3.2018263501 -0.139313789 0.1015782171 0 -2.1727285913 1.7149333968 -1.0272676364 0 0.580016863 -0.9191681029 1.1405799452 0 -3.2774966499 -0.8415557783 -1.0983653345 0 -2.2209362201 1.0203137992 -2.2327706698 0 1.3105100632 1.650721268 -1.5083109903 0 1.5981803854 -1.4494472776 1.9474802376 0 0.2742430624 -1.5913685547 -0.0529164272 0 -2.7718450836 -0.2575550733 -2.2558644355 0 2.2975796805 -2.5953502776 1.5774711373 0 0.9710172384 -2.7267099978 -0.4440533716 0 1.9799979289 -3.2218416235 0.3787320255 0 1.304304672 3.7036245957 -1.9405605102 0 1.9305726969 2.6708994978 1.6268576548 0 2.2839069971 1.0310999763 1.058298964 0 -3.2788206942 2.6641619236 1.5673543208 0 -2.7238017134 1.154946006 2.3072846716 0 -3.5547821879 -0.6116999349 1.0114455686 0 -1.7183370459 2.6987189833 -1.0084681259 0 -3.6977498903 -1.8385879451 -1.1310072497 0 -1.8132446386 1.4581757668 -3.134602631 0 1.2692928344 0.5728503749 -1.5387203622 0 -0.5315802605 -1.2062564974 -0.6657891963 0 3.0781501815 -2.9849330121 2.2162286642 0 0.7286651129 -3.2275869257 -1.3721926374 0 1.2582269237 4.6317926745 -2.4890833816 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #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 imibenconazole_trans CONF66 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1274 A 1124 A 1124 1658 1274 105 105 2787.1364990010 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544459025 0.000000 8.703418 0.000000 5.419972 7.609125 0.000000 4.794830 7.009304 8.505811 0.000000 4.893965 6.518076 7.144590 3.269716 0.000000 3.075951 6.032513 5.954822 2.649961 3.341451 0.000000 5.989757 7.192047 8.469451 3.556464 1.358141 4.443738 0.000000 6.814597 5.541433 7.728531 4.802959 2.192362 4.853387 2.264724 0.000000 3.543756 7.141163 6.732270 2.764059 1.456699 2.495141 2.453838 3.608930 0.000000 5.574635 6.061625 8.618236 1.845321 4.487420 2.878741 4.917917 5.520457 4.149357 0.000000 3.394619 6.537858 6.790012 1.773619 2.448366 1.268477 3.369726 4.254460 1.528705 2.780052 0.000000 5.995762 4.550247 8.009606 2.825575 4.357356 2.953007 4.920005 4.866241 4.361645 1.512864 3.132044 0.000000 6.228465 4.018972 7.569574 4.002408 5.344758 3.323485 6.095473 5.745096 5.249203 2.512412 3.956533 1.396981 0.000000 6.584252 4.020990 8.179884 3.215901 3.791669 3.558804 4.177230 3.755619 4.261296 2.547598 3.446062 1.397923 2.402409 0.000000 2.741684 5.966755 4.556285 3.986812 3.713305 1.401401 5.011250 5.036806 2.945916 4.195559 2.355117 3.955253 3.998754 4.383567 0.000000 6.989382 2.726895 7.302625 5.129538 5.795989 4.155348 6.588238 5.742357 5.931272 3.804520 4.847856 2.429886 1.392384 2.785894 4.460864 0.000000 7.294831 2.729259 7.919576 4.531193 4.375830 4.333437 4.839513 3.716036 5.054487 3.827204 4.424291 2.429697 2.784972 1.392141 4.794416 2.422757 0.000000 5.527355 5.473109 6.653013 4.118407 1.354146 3.687736 2.216273 1.319616 2.534699 4.891926 3.184639 4.324715 5.114406 3.516885 3.762257 5.237299 3.659695 0.000000 1.757029 7.220146 4.012794 4.877986 4.445478 2.470673 5.740979 5.969266 3.433478 5.322110 3.199387 5.288020 5.306964 5.751711 1.403190 5.780911 6.177367 4.651483 0.000000 4.031211 4.844101 4.017760 4.829198 4.138323 2.410796 5.439677 4.849707 3.828280 4.713124 3.336511 4.007529 3.770330 4.227134 1.403490 3.777570 4.218835 3.701779 2.403027 0.000000 7.468744 1.759356 7.472334 5.327581 5.354328 4.577352 6.026359 4.817807 5.825563 4.303294 5.025864 2.791291 2.399250 2.399813 4.817525 1.391598 1.391755 4.567929 6.179469 3.988821 0.000000 2.713926 7.527741 2.719317 6.220359 5.368446 3.738771 6.699825 6.621243 4.542676 6.579833 4.502564 6.360572 6.201116 6.734008 2.439361 6.427859 6.928777 5.340925 1.392537 2.785684 6.771914 0.000000 4.539707 5.268920 2.730053 6.175849 5.102528 3.695175 6.428957 5.611112 4.839796 6.091176 4.594779 5.332141 4.940137 5.472794 2.435396 4.693805 5.237200 4.517721 2.782834 1.388338 4.836156 2.421484 0.000000 4.007047 6.659058 1.755821 6.758739 5.638015 4.199261 6.990722 6.448153 5.128766 6.892300 5.056187 6.365572 6.035735 6.602554 2.800476 5.957250 6.516416 5.267923 2.397527 2.398825 6.189354 1.389361 1.392901 0.000000 6.982578 6.625406 8.707674 4.451674 2.090044 5.161397 1.322201 1.363867 3.489334 5.481661 4.266404 5.155704 6.264481 4.108376 5.602520 6.508522 4.439917 2.097925 6.461995 5.714996 5.692570 7.282872 6.610584 7.334696 0.000000 3.806123 8.136647 7.590515 2.877018 2.060691 3.287370 2.511824 4.225823 1.089546 4.557758 2.173651 5.046774 6.046925 4.979491 3.866400 6.847494 5.903913 3.354776 4.146148 4.871550 6.764918 5.279254 5.860342 6.023675 3.766325 0.000000 2.952469 7.348011 5.838141 3.706902 2.087487 2.673722 3.238884 4.020816 1.089078 4.922796 2.161739 5.015700 5.690207 4.967778 2.591053 6.251980 5.578967 2.814057 2.722862 3.485813 6.181014 3.663450 4.254630 4.317602 4.134630 1.771171 0.000000 6.534105 6.579413 9.704945 2.345745 5.169936 3.950697 5.351426 6.060159 4.948648 1.093517 3.698987 2.169173 3.164475 2.975994 5.283277 4.404103 4.273442 5.616826 6.391511 5.775732 4.838435 7.665430 7.153208 7.982044 5.864383 5.209738 5.819791 0.000000 5.206237 6.499702 8.417088 2.425000 5.142934 2.812700 5.726248 6.356529 4.540990 1.089206 3.041817 2.152771 2.601683 3.425859 4.071654 3.986358 4.569803 5.574965 5.058839 4.701177 4.777007 6.309645 6.024019 6.708302 6.384794 4.942094 5.162601 1.770106 0.000000 6.086361 4.866037 7.670937 4.294494 6.021718 3.473792 6.825433 6.673570 5.686453 2.702781 4.264705 2.151674 1.084244 3.388163 4.148226 2.140332 3.868792 5.927798 5.303867 4.093171 3.378420 6.205271 5.203326 6.151988 7.137723 6.422095 6.065581 3.334136 2.343238 0.000000 6.725272 4.866245 8.718927 2.886810 3.307446 3.870930 3.378553 3.283648 3.947863 2.764838 3.386298 2.154882 3.389303 1.083817 4.794783 3.869445 2.137421 3.243772 6.078174 4.825796 3.377193 7.130346 6.081650 7.117236 3.318885 4.501140 4.803169 3.011837 3.793206 4.290857 0.000000 7.424772 2.862298 7.218688 6.059524 6.722528 4.818798 7.591416 6.665125 6.777519 4.668706 5.673291 3.412114 2.157021 3.868329 4.929983 1.082475 3.401203 6.115579 6.138028 4.123121 2.149946 6.622124 4.801880 6.035688 7.509464 7.721354 6.986300 5.266062 4.661724 2.473014 4.951792 0.000000 7.916798 2.871176 8.280951 5.138429 4.414689 5.079482 4.703518 3.223959 5.360907 4.697994 5.012513 3.409526 3.866911 2.153140 5.445792 3.402802 1.082237 3.527002 6.776405 4.811872 2.152865 7.452086 5.701266 6.973864 4.023294 6.177246 5.877880 5.070573 5.525866 4.950460 2.463413 4.293531 0.000000 5.204770 4.958068 5.659681 4.519411 2.141244 3.412784 3.242755 2.149004 2.863102 5.039165 3.288362 4.306564 4.815461 3.662438 3.143226 4.782024 3.586590 1.079087 4.043693 2.807415 4.187441 4.561307 3.489178 4.310616 3.156651 3.854865 2.825587 5.891233 5.574531 5.583745 3.704918 5.536495 3.582273 0.000000 4.881015 3.845711 4.878807 4.632142 4.107405 2.600273 5.287626 4.471095 4.069672 4.250978 3.425347 3.266982 2.976144 3.370072 2.140336 2.803602 3.204211 3.502208 3.379970 1.083178 2.906400 3.868584 2.149127 3.385503 5.394668 5.133300 3.988134 5.245417 4.384094 3.508043 4.095687 3.262039 3.851870 2.677755 0.000000 2.841173 8.587740 2.864632 6.986129 6.128202 4.615789 7.417789 7.479739 5.209325 7.457306 5.289849 7.353651 7.211616 7.757625 3.415417 7.481634 7.994743 6.203712 2.149477 3.866903 7.852430 1.081238 3.403497 2.153708 8.072312 5.801098 4.254426 8.529032 7.128081 7.146994 8.106100 7.644012 8.502844 5.479911 4.949734 0.000000 5.621811 4.743912 2.872098 6.924282 5.718256 4.559993 6.987320 5.839942 5.671131 6.688817 5.436319 5.730423 5.211352 5.741565 3.415395 4.670916 5.242652 4.914770 3.864979 2.150395 4.674991 3.400255 1.082153 2.152116 6.978259 6.725402 5.144170 7.708021 6.683164 5.556304 6.421932 4.645497 5.614603 3.842308 2.484552 4.296013 0.000000 8.001145 7.190895 9.730622 5.166289 3.130466 6.164205 2.100618 2.154751 4.475831 6.169020 5.225496 5.868216 7.026170 4.734599 6.666903 7.243233 5.021260 3.138700 7.535260 6.755062 6.340473 8.357554 7.642787 8.391954 1.079118 4.608484 5.157609 6.396175 7.137938 7.931770 3.845638 8.262681 4.463460 4.168732 6.372647 9.136005 7.955987 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824198 0.1394573 0.1085330 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= 1124 RedAO= T EigKep= 1.09D-06 NBF= 1124 NBsUse= 1118 1.00D-06 EigRej= 9.92D-07 NBFU= 1118 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= 1254 1253 1254 1254 1254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77871387980 -2653.85862864231 -0.079914762509 -2653.85815358123 0.000475061082 -2653.85929570806 -0.001142126827 -2653.85932862412 -0.000032916066 -2653.85933664135 -0.000008017229 -2653.85933839186 -0.000001750514 -2653.85933845455 -0.000000062689 -2653.85933847685 -0.000000022294 -2653.85933847794 -0.000000001089 -2653.85933847811 -0.000000000170 -2653.85933847858 -0.000000000472 -2653.85933847855 0.000000000026 -2653.85933848 13 2.645911201741e+03 -1.183487249927e+04 3.748019905957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT31908.200S Sat Jul 24 03:03:06 2021 GINC-CIBELES06 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8593385 RMSD=4.382e-09 Dipole=-0.4773222,0.0817058,0.8826893 Quadrupole=5.4874862,-1.0146369,-4.4728493,-1.1229056,-2.0134168,0.8580014 PG=C01 [X(C17H13Cl3N4S1)] 0 2.0162963444 -0.6625941405 3.4618089588 0 -2.807442168 -1.1604623005 -3.7654426984 0 2.8647062485 -4.6622024102 -0.0962003519 0 -0.9424972268 2.7109554174 1.7721060726 0 1.5064986364 2.3470033963 -0.3635438164 0 -0.2091073289 0.1778447965 1.5117543986 0 1.4931317504 3.6782493965 -0.6321582313 0 1.1841947605 2.4786668062 -2.528084315 0 1.5702315057 1.8520250563 1.0049979409 0 -2.5508734648 1.8519819318 1.4883795484 0 0.1888736658 1.3811623108 1.4600545513 0 -2.6486867475 1.1423437921 0.1558615832 0 -3.2018263501 -0.139313789 0.1015782171 0 -2.1727285913 1.7149333968 -1.0272676364 0 0.580016863 -0.9191681029 1.1405799452 0 -3.2774966499 -0.8415557783 -1.0983653345 0 -2.2209362201 1.0203137992 -2.2327706698 0 1.3105100632 1.650721268 -1.5083109903 0 1.5981803854 -1.4494472776 1.9474802376 0 0.2742430624 -1.5913685547 -0.0529164272 0 -2.7718450836 -0.2575550733 -2.2558644355 0 2.2975796805 -2.5953502776 1.5774711373 0 0.9710172384 -2.7267099978 -0.4440533716 0 1.9799979289 -3.2218416235 0.3787320255 0 1.304304672 3.7036245957 -1.9405605102 0 1.9305726969 2.6708994978 1.6268576548 0 2.2839069971 1.0310999763 1.058298964 0 -3.2788206942 2.6641619236 1.5673543208 0 -2.7238017134 1.154946006 2.3072846716 0 -3.5547821879 -0.6116999349 1.0114455686 0 -1.7183370459 2.6987189833 -1.0084681259 0 -3.6977498903 -1.8385879451 -1.1310072497 0 -1.8132446386 1.4581757668 -3.134602631 0 1.2692928344 0.5728503749 -1.5387203622 0 -0.5315802605 -1.2062564974 -0.6657891963 0 3.0781501815 -2.9849330121 2.2162286642 0 0.7286651129 -3.2275869257 -1.3721926374 0 1.2582269237 4.6317926745 -2.4890833816