Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization imibenconazole_trans CONF78 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-2568310/Gau-28355.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568310/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF78/ #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 CONF78 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 1.7267 1.7275 1.7247 1.8143 1.7539 1.3353 1.4363 1.3422 1.2609 1.3883 1.31 1.3065 1.3504 1.5162 1.0898 1.0909 1.5023 1.0923 1.0891 1.3892 1.3913 1.3863 1.0824 1.3853 1.0832 1.3956 1.3949 1.3853 1.0813 1.3866 1.0812 1.0798 1.3861 1.3819 1.0825 1.3836 1.0807 1.387 1.0809 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99.7995 121.3624 109.7744 128.3903 123.6908 102.6061 102.7188 111.3261 107.7093 110.0041 110.0904 109.8911 107.7293 113.1152 103.9533 109.3285 111.1571 111.2409 107.6787 120.2077 113.551 126.2144 120.1549 121.2962 118.5483 121.1758 119.6524 119.165 121.0021 120.052 118.9339 123.0579 118.9718 117.846 119.2642 120.3823 120.3514 119.4051 120.2971 120.2977 110.0399 123.2774 126.6827 119.6255 118.9196 121.4543 121.3892 118.3958 120.2139 119.6751 119.7214 120.6028 119.2425 120.0249 120.7318 119.444 120.2203 120.3346 119.4369 119.9485 120.6143 114.8509 121.7872 123.3601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -62.9086 176.3996 61.6438 -13.2718 164.9575 -173.6226 -0.8852 104.2591 -16.5221 -133.6798 -67.011 172.2078 55.0501 1.0613 -178.9315 173.1451 -6.8476 177.1248 -0.8632 73.7299 -110.4133 0.4538 -179.0753 -0.7185 179.2739 0.1573 179.6781 -45.379 132.7243 73.9945 -107.9023 -167.5054 10.5978 129.4286 -50.8619 -114.0632 65.6463 5.923 -174.3675 179.3693 -1.5876 -0.348 178.6951 -179.7096 1.5656 0.0044 -178.7203 0.5048 179.9817 -178.5428 0.934 0.1751 -179.8398 178.9139 -1.1011 -3.6175 176.0912 -179.5182 0.1905 -177.0608 2.5522 -0.9876 178.6253 179.3762 -0.3182 -0.1009 -179.7952 -179.7106 -0.0164 0.3043 179.9986 -179.7369 -0.0754 0.5524 -179.7861 1.026 -179.3498 -178.5801 1.0441 179.7012 -0.5242 0.0422 179.8168 179.5226 -0.2508 -0.1012 -179.8746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2737.7994832873 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= 1.06D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-07 NBFU= 658 Berny optimization. local minimum Step number 28 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00296 0.00469 0.00907 0.01337 0.01806 0.02064 0.02162 0.02212 0.02227 0.02249 0.02259 0.02268 0.02271 0.02279 0.02281 0.02283 0.02288 0.02291 0.02295 0.02304 0.02339 0.02385 0.02445 0.02598 0.02631 0.03725 0.04010 0.05713 0.06297 0.06467 0.06515 0.06861 0.07138 0.07694 0.09773 0.11774 0.13358 0.14340 0.15706 0.15906 0.15941 0.15984 0.15998 0.16001 0.16004 0.16025 0.16032 0.19650 0.21692 0.22001 0.22426 0.22860 0.23177 0.23448 0.23789 0.23938 0.24208 0.24705 0.24805 0.24994 0.24997 0.25238 0.25523 0.26347 0.26985 0.28090 0.30185 0.31310 0.32370 0.32848 0.32963 0.34472 0.34551 0.34722 0.34890 0.35296 0.35626 0.35707 0.35726 0.35777 0.35843 0.35881 0.35899 0.35965 0.36478 0.37065 0.40721 0.42945 0.43328 0.43419 0.43851 0.45719 0.46976 0.47397 0.47808 0.47941 0.48052 0.48186 0.48407 0.48939 0.51009 0.53978 0.55996 0.62997 0.68032 0.81987 1.06854 -4.23084427e-10 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 3.32031 3.32471 3.31804 3.48716 3.35169 2.56650 2.75275 2.55894 2.39706 2.64828 2.49859 2.49371 2.57732 2.88883 2.05895 2.05806 2.85889 2.06644 2.05830 2.63991 2.64170 2.63123 2.04892 2.63077 2.04812 2.65164 2.65220 2.62973 2.04558 2.63004 2.04513 2.03918 2.63151 2.62359 2.04691 2.62552 2.04324 2.63219 2.04497 2.03924 1.75171 2.11685 1.91280 2.24699 2.15929 1.78845 1.79486 1.92284 1.87058 1.90794 1.93949 1.92345 1.89850 1.99336 1.79610 1.89723 1.94868 1.93027 1.89159 2.09896 1.97997 2.19916 2.08310 2.13092 2.06885 2.11497 2.08978 2.07804 2.11381 2.09423 2.07425 2.15564 2.06862 2.05566 2.07763 2.10787 2.09731 2.07853 2.10212 2.10223 1.92254 2.14476 2.21589 2.09327 2.06918 2.12073 2.11988 2.06344 2.09984 2.08399 2.08685 2.11223 2.07771 2.09685 2.10862 2.08038 2.10337 2.09940 2.08071 2.09071 2.11176 2.00602 2.12423 2.15292 -0.92607 -3.04147 1.23844 -0.34551 2.69410 -3.04232 -0.01325 1.78817 -0.32411 -2.37892 -1.21738 2.95352 0.89871 0.01325 -3.12748 3.03151 -0.10923 3.01797 -0.00790 1.34970 -1.88065 0.00943 -3.12490 -0.00688 3.13381 -0.00186 3.13234 -1.27052 1.76216 0.80002 -2.45049 2.90585 -0.34465 2.38314 -0.73119 -1.87138 1.29747 0.23646 -2.87787 -3.11108 0.00025 0.00423 3.11556 3.09287 -0.00253 -0.02168 -3.11707 0.01769 3.13007 -3.09384 0.01854 0.01674 -3.09849 3.11265 -0.00257 -0.07750 3.06572 -3.13094 0.01228 -3.08239 0.05042 -0.02443 3.10837 3.10166 -0.02287 -0.01091 -3.13544 -3.11857 0.00593 -0.00335 3.12115 -3.13580 0.00165 0.00419 -3.14154 0.01981 -3.13137 -3.11282 0.01919 3.13611 -0.00930 -0.00132 3.13646 3.13528 -0.00248 0.00325 -3.13450 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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3.32031 3.32472 3.31805 3.48715 3.35170 2.56650 2.75276 2.55895 2.39706 2.64828 2.49859 2.49371 2.57731 2.88882 2.05895 2.05807 2.85889 2.06644 2.05830 2.63991 2.64169 2.63123 2.04892 2.63077 2.04812 2.65164 2.65221 2.62973 2.04558 2.63003 2.04513 2.03918 2.63151 2.62359 2.04691 2.62552 2.04324 2.63219 2.04497 2.03924 1.75170 2.11685 1.91280 2.24699 2.15928 1.78845 1.79486 1.92285 1.87058 1.90793 1.93950 1.92345 1.89849 1.99336 1.79611 1.89723 1.94868 1.93026 1.89159 2.09895 1.97997 2.19916 2.08309 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 2.09732 2.07853 2.10212 2.10223 1.92255 2.14475 2.21588 2.09328 2.06918 2.12073 2.11987 2.06344 2.09984 2.08399 2.08685 2.11223 2.07771 2.09685 2.10861 2.08038 2.10336 2.09940 2.08071 2.09071 2.11176 2.00602 2.12422 2.15292 -0.92608 -3.04149 1.23842 -0.34549 2.69413 -3.04235 -0.01325 1.78802 -0.32428 -2.37908 -1.21757 2.95331 0.89852 0.01325 -3.12750 3.03154 -0.10921 3.01795 -0.00793 1.34972 -1.88064 0.00943 -3.12490 -0.00688 3.13383 -0.00186 3.13234 -1.27062 1.76206 0.79993 -2.45057 2.90576 -0.34474 2.38326 -0.73106 -1.87124 1.29761 0.23658 -2.87774 -3.11107 0.00025 0.00423 3.11555 3.09286 -0.00254 -0.02168 -3.11707 0.01769 3.13006 -3.09384 0.01853 0.01675 -3.09849 3.11266 -0.00257 -0.07748 3.06572 -3.13091 0.01229 -3.08239 0.05041 -0.02445 3.10835 3.10165 -0.02287 -0.01091 -3.13543 -3.11857 0.00593 -0.00334 3.12115 -3.13581 0.00164 0.00419 -3.14154 0.01981 -3.13138 -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| 0.000002 0.000001 0.000967 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.577104e-10 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 38 100.3658 121.2868 109.5955 128.7428 123.7179 102.4708 102.8379 110.1708 107.1763 109.3168 111.1244 110.2054 108.7759 114.2113 102.9087 108.7031 111.6512 110.5964 108.3801 120.2614 113.4437 126.0028 119.3527 122.093 118.5365 121.1789 119.7358 119.0629 121.1122 119.9903 118.8457 123.5091 118.523 117.7809 119.0395 120.7722 120.1671 119.091 120.4424 120.4492 110.1536 122.8855 126.961 119.9358 118.5552 121.5089 121.4599 118.2263 120.3118 119.4036 119.5676 121.0216 119.0442 120.1406 120.8148 119.1971 120.514 120.2866 119.216 119.7889 120.9947 114.9363 121.7093 123.3531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -53.0598 -174.2636 70.9573 -19.7961 154.3606 -174.3122 -0.7592 102.4547 -18.5704 -136.3023 -69.7508 169.2242 51.4923 0.7592 -179.1916 173.6926 -6.2583 172.9172 -0.4528 77.3323 -107.7534 0.5406 -179.0436 -0.3943 179.554 -0.1065 179.4699 -72.7956 100.9641 45.8376 -140.4026 166.4932 -19.7471 136.5439 -41.894 -107.2224 74.3397 13.548 -164.8899 -178.2515 0.0146 0.2422 178.5082 177.2083 -0.1447 -1.2419 -178.5949 1.0133 179.3398 -177.2642 1.0623 0.9591 -177.5302 178.3418 -0.1475 -4.4402 175.653 -179.3897 0.7035 -176.6078 2.8889 -1.3999 178.0967 177.7117 -1.3106 -0.6252 -179.6475 -178.6809 0.3398 -0.1918 178.829 -179.668 0.0948 0.2401 -179.9972 1.1348 -179.4145 -178.3514 1.0993 179.6857 -0.533 -0.0754 179.7059 179.6382 -0.1419 0.1862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0497297050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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5.157560 6.396523 7.138244 7.932231 3.846298 8.263282 4.464314 4.168731 6.373040 9.136252 7.956392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824156 0.1394521 0.1085291 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= 673 673 673 673 673 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 2709.3194725052 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 -0.0489895982 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.9733715928 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 -0.0527633730 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2732.7903641753 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 -0.0503794300 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2717.2671841668 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 -0.0494509880 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2724.7063710880 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 -0.0501603279 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2728.2787617753 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 -0.0502556376 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2743.2353686248 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 -0.0513128504 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2813.3399216615 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 -0.0574483388 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2779.3459878163 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 -0.0532532753 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.9754837711 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 -0.0520034464 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.9839013859 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 -0.0522666969 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2777.0538409580 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 -0.0534184905 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2774.6904554625 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 -0.0533553436 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2774.9156904007 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 -0.0534878716 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2777.2670450406 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 -0.0537472280 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.9131689959 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 -0.0537008622 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2778.3058975866 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 -0.0538024417 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2780.2271713244 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 -0.0539689224 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2781.7112396348 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 -0.0540838395 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.4086656970 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 -0.0542810662 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2783.0519907625 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 -0.0541570656 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.9174587725 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 -0.0544919900 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.9731320462 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 -0.0542633533 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.4759677032 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 -0.0543908158 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.1890902940 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 -0.0544503596 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.1493752904 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 -0.0544465651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.1125667783 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 -0.0544441203 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 -2653.15002898428 -2653.29840216078 -0.148373176502 -2653.65973263180 -0.361330471012 -2653.71553939786 -0.055806766067 -2653.76783799530 -0.052298597437 -2653.76932335307 -0.001485357768 -2653.76962810591 -0.000304752845 -2653.76965969434 -0.000031588425 -2653.76966204977 -0.000002355434 -2653.76966257396 -0.000000524186 -2653.76966261043 -0.000000036471 -2653.76966261352 -0.000000003090 -2653.76966261400 -0.000000000480 -2653.76966261397 0.000000000029 -2653.76966261431 -0.000000000338 -2653.76966261412 0.000000000189 -2653.76966261406 0.000000000056 -2653.76966261 17 2.647039249490e+03 -1.173651186974e+04 3.697953204049e+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. 2.32694232e-01 1.99793633e-01 -7.31257811e-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 0.004655878 0.006849619 0.012219224 -0.003331908 -0.006596957 -0.012669869 0.007119862 -0.012597492 -0.002716182 0.000852238 0.011874473 0.004384557 0.002481467 -0.011745985 0.001799542 -0.007099757 -0.005195701 0.001302019 0.007227150 0.010427009 0.014471441 -0.004163982 0.005948281 -0.014134081 0.004822152 -0.005656616 0.004273148 -0.006600788 -0.001377042 0.003630893 0.002747813 0.004280341 0.001389899 -0.001783489 0.000778758 0.001757837 -0.000674229 -0.002989148 0.004065250 0.001182407 0.004733384 -0.001013012 0.000305897 -0.000399413 -0.001985889 -0.001493839 -0.005037055 0.001557676 0.000678607 0.003893317 -0.003969754 -0.003975168 -0.014745981 -0.006811301 -0.000496328 -0.004109137 -0.003430402 -0.004254433 -0.000135292 -0.004100258 0.001829786 0.002718635 0.005512982 0.003936848 -0.001600084 0.003347317 -0.002291624 -0.001919865 -0.004869170 -0.003237856 0.005579393 0.001297373 0.001629910 0.017404383 -0.004587457 0.000109231 0.000488844 0.000472238 -0.000550815 -0.000618642 -0.000419395 -0.000060974 0.001241903 -0.000123461 0.000667314 -0.000644656 0.000047081 0.000178261 -0.000494883 0.000982036 0.000116500 0.000668402 0.000185786 -0.000311035 -0.001010138 -0.000589195 -0.000041148 0.000100131 -0.001206182 -0.000062771 -0.000279972 0.000543853 -0.000674043 0.000679722 -0.000184848 0.000430007 -0.000236406 0.000327361 0.000090236 -0.000951205 -0.000723328 0.000042624 0.000675076 -0.000033731 0.017404383 0.004930849 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77496625053 -2653.77496701655 -0.000000766016 -2653.77496701568 0.000000000871 -2653.77496702658 -0.000000010898 -2653.77496702777 -0.000000001193 -2653.77496702763 0.000000000146 -2653.77496702767 -0.000000000047 -2653.77496702755 0.000000000120 -2653.77496702787 -0.000000000317 -2653.77496703 9 2.646279190985e+03 -1.183456963462e+04 3.747457353948e+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) PT321605.200S Sat Jul 24 05:41:11 2021 2.28342323e-02 -4.16368693e-01 -9.08339802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.774967 6.95E-9 1.344E-6 5.384868,-1.0764997,-4.3083682,-1.1142805,-2.4595145,1.2327134 C01 [X(C17H13Cl3N4S1)] -0.418439 0.0069596 0.9076485 -0.000000285 -0.000000914 0.000000345 0.000000361 -0.000000079 -0.000002319 0.000001004 -0.000000842 -0.000001477 -0.000001401 0.000001107 0.000000242 -0.000000314 -0.000002249 0.000001672 -0.000001603 0.000001434 0.000000890 -0.000000196 0.000003110 0.000002305 -0.000000347 0.000001478 -0.000002034 -0.000003911 0.000000065 0.000003828 0.000001486 -0.000000325 0.000002384 0.000001570 -0.000002486 -0.000002085 0.000001878 0.000002980 -0.000002864 -0.000001187 -0.000002440 -0.000001370 0.000000414 -0.000000560 0.000001783 0.000003649 -0.000001497 0.000001236 -0.000001223 -0.000000482 0.000000502 0.000000504 -0.000000607 0.000000572 -0.000000073 0.000001097 -0.000000454 -0.000000771 0.000000213 -0.000000786 -0.000001482 0.000000863 -0.000002978 0.000000911 0.000003554 0.000001149 -0.000000235 -0.000001072 -0.000001360 0.000001070 0.000000825 -0.000000524 -0.000000749 0.000001340 0.000000306 0.000000671 -0.000001311 0.000000319 0.000001396 -0.000000639 0.000000077 0.000000454 -0.000000749 0.000000976 -0.000000714 -0.000000835 0.000000369 -0.000000608 -0.000001090 -0.000000328 -0.000000055 -0.000000243 -0.000000293 -0.000000674 -0.000000516 0.000000731 0.000000446 0.000000080 -0.000000490 -0.000000228 0.000000705 -0.000000337 0.000000550 0.000000588 0.000000090 -0.000000105 -0.000000482 -0.000000181 -0.000000079 -0.000000569 -0.000000510 -0.000000301 0.000000105 -0.000000704 0.000000179 0.000000442 0.000001318 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-DEPAZ21 PAULAPLA Optimization imibenconazole_trans CONF78 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 CONF78 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/CONF78/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 38 100.3658 121.2868 109.5955 128.7428 123.7179 102.4708 102.8379 110.1708 107.1763 109.3168 111.1244 110.2054 108.7759 114.2113 102.9087 108.7031 111.6512 110.5964 108.3801 120.2614 113.4437 126.0028 119.3527 122.093 118.5365 121.1789 119.7358 119.0629 121.1122 119.9903 118.8457 123.5091 118.523 117.7809 119.0395 120.7722 120.1671 119.091 120.4424 120.4492 110.1536 122.8855 126.961 119.9358 118.5552 121.5089 121.4599 118.2263 120.3118 119.4036 119.5676 121.0216 119.0442 120.1406 120.8148 119.1971 120.514 120.2866 119.216 119.7889 120.9947 114.9363 121.7093 123.3531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -53.0598 -174.2636 70.9573 -19.7961 154.3606 -174.3122 -0.7592 102.4547 -18.5704 -136.3023 -69.7508 169.2242 51.4923 0.7592 -179.1916 173.6926 -6.2583 172.9172 -0.4528 77.3323 -107.7534 0.5406 -179.0436 -0.3943 179.554 -0.1065 179.4699 -72.7956 100.9641 45.8376 -140.4026 166.4932 -19.7471 136.5439 -41.894 -107.2224 74.3397 13.548 -164.8899 -178.2515 0.0146 0.2422 178.5082 177.2083 -0.1447 -1.2419 -178.5949 1.0133 179.3398 -177.2642 1.0623 0.9591 -177.5302 178.3418 -0.1475 -4.4402 175.653 -179.3897 0.7035 -176.6078 2.8889 -1.3999 178.0967 177.7117 -1.3106 -0.6252 -179.6475 -178.6809 0.3398 -0.1918 178.829 -179.668 0.0948 0.2401 -179.9972 1.1348 -179.4145 -178.3514 1.0993 179.6857 -0.533 -0.0754 179.7059 179.6382 -0.1419 0.1862 -179.5939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00446 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 0.03885 0.04099 0.05090 0.05323 0.05782 0.06348 0.07140 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 0.12659 0.13007 0.15163 0.15839 0.15962 0.16197 0.16994 0.17478 0.18065 0.18419 0.18742 0.19212 0.19363 0.19569 0.19985 0.21162 0.21475 0.22725 0.22836 0.23695 0.25334 0.25440 0.25619 0.25752 0.26954 0.28735 0.29412 0.31727 0.32789 0.33104 0.33279 0.34067 0.34430 0.34935 0.35531 0.35618 0.35946 0.36030 0.36163 0.36214 0.36432 0.36571 0.36973 0.37092 0.37765 0.40388 0.41186 0.41276 0.41856 0.42429 0.45021 0.45827 0.46154 0.46311 0.46359 0.47617 0.50563 0.50773 0.50849 0.60149 0.74885 0.89492 Angle between quadratic step and forces= 78.81 degrees. 1 2 0.00015544 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.32031 3.32471 3.31804 3.48716 3.35169 2.56650 2.75275 2.55894 2.39706 2.64828 2.49859 2.49371 2.57732 2.88883 2.05895 2.05806 2.85889 2.06644 2.05830 2.63991 2.64170 2.63123 2.04892 2.63077 2.04812 2.65164 2.65220 2.62973 2.04558 2.63004 2.04513 2.03918 2.63151 2.62359 2.04691 2.62552 2.04324 2.63219 2.04497 2.03924 1.75171 2.11685 1.91280 2.24699 2.15929 1.78845 1.79486 1.92284 1.87058 1.90794 1.93949 1.92345 1.89850 1.99336 1.79610 1.89723 1.94868 1.93027 1.89159 2.09896 1.97997 2.19916 2.08310 2.13092 2.06885 2.11497 2.08978 2.07804 2.11381 2.09423 2.07425 2.15564 2.06862 2.05566 2.07763 2.10787 2.09731 2.07853 2.10212 2.10223 1.92254 2.14476 2.21589 2.09327 2.06918 2.12073 2.11988 2.06344 2.09984 2.08399 2.08685 2.11223 2.07771 2.09685 2.10862 2.08038 2.10337 2.09940 2.08071 2.09071 2.11176 2.00602 2.12423 2.15292 -0.92607 -3.04147 1.23844 -0.34551 2.69410 -3.04232 -0.01325 1.78817 -0.32411 -2.37892 -1.21738 2.95352 0.89871 0.01325 -3.12748 3.03151 -0.10923 3.01797 -0.00790 1.34970 -1.88065 0.00943 -3.12490 -0.00688 3.13381 -0.00186 3.13234 -1.27052 1.76216 0.80002 -2.45049 2.90585 -0.34465 2.38314 -0.73119 -1.87138 1.29747 0.23646 -2.87787 -3.11108 0.00025 0.00423 3.11556 3.09287 -0.00253 -0.02168 -3.11707 0.01769 3.13007 -3.09384 0.01854 0.01674 -3.09849 3.11265 -0.00257 -0.07750 3.06572 -3.13094 0.01228 -3.08239 0.05042 -0.02443 3.10837 3.10166 -0.02287 -0.01091 -3.13544 -3.11857 0.00593 -0.00335 3.12115 -3.13580 0.00165 0.00419 -3.14154 0.01981 -3.13137 -3.11282 0.01919 3.13611 -0.00930 -0.00132 3.13646 3.13528 -0.00248 0.00325 -3.13450 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 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 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00015 -0.00018 -0.00016 -0.00020 -0.00023 -0.00021 -0.00000 -0.00001 0.00004 0.00003 -0.00003 -0.00004 0.00005 0.00004 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00010 -0.00010 -0.00009 -0.00008 -0.00009 -0.00009 0.00013 0.00013 0.00014 0.00014 0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 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 -0.92607 -3.04149 1.23842 -0.34550 2.69411 -3.04236 -0.01325 1.78802 -0.32429 -2.37908 -1.21758 2.95329 0.89850 0.01325 -3.12750 3.03155 -0.10920 3.01794 -0.00794 1.34975 -1.88061 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 1.29762 0.23659 -2.87774 -3.11107 0.00025 0.00423 3.11556 3.09286 -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| 0.000002 0.000001 0.000946 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.367966e-10 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 38 100.3658 121.2868 109.5955 128.7428 123.7179 102.4708 102.8379 110.1708 107.1763 109.3168 111.1244 110.2054 108.7759 114.2113 102.9087 108.7031 111.6512 110.5964 108.3801 120.2614 113.4437 126.0028 119.3527 122.093 118.5365 121.1789 119.7358 119.0629 121.1122 119.9903 118.8457 123.5091 118.523 117.7809 119.0395 120.7722 120.1671 119.091 120.4424 120.4492 110.1536 122.8855 126.961 119.9358 118.5552 121.5089 121.4599 118.2263 120.3118 119.4036 119.5676 121.0216 119.0442 120.1406 120.8148 119.1971 120.514 120.2866 119.216 119.7889 120.9947 114.9363 121.7093 123.3531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -53.0598 -174.2636 70.9573 -19.7961 154.3606 -174.3122 -0.7592 102.4547 -18.5704 -136.3023 -69.7508 169.2242 51.4923 0.7592 -179.1916 173.6926 -6.2583 172.9172 -0.4528 77.3323 -107.7534 0.5406 -179.0436 -0.3943 179.554 -0.1065 179.4699 -72.7956 100.9641 45.8376 -140.4026 166.4932 -19.7471 136.5439 -41.894 -107.2224 74.3397 13.548 -164.8899 -178.2515 0.0146 0.2422 178.5082 177.2083 -0.1447 -1.2419 -178.5949 1.0133 179.3398 -177.2642 1.0623 0.9591 -177.5302 178.3418 -0.1475 -4.4402 175.653 -179.3897 0.7035 -176.6078 2.8889 -1.3999 178.0967 177.7117 -1.3106 -0.6252 -179.6475 -178.6809 0.3398 -0.1918 178.829 -179.668 0.0948 0.2401 -179.9972 1.1348 -179.4145 -178.3514 1.0993 179.6857 -0.533 -0.0754 179.7059 179.6382 -0.1419 0.1862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2787.1125667783 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 -0.0544441203 0.000000 8.703523 0.000000 5.419991 7.609335 0.000000 4.794852 7.009252 8.505823 0.000000 4.894074 6.518208 7.144792 3.269632 0.000000 3.075877 6.032650 5.954831 2.649977 3.341581 0.000000 5.989756 7.192473 8.469621 3.556558 1.358135 4.443963 0.000000 6.814824 5.541710 7.729100 4.802724 2.192349 4.853595 2.264704 0.000000 3.543782 7.141154 6.732235 2.764083 1.456692 2.495131 2.453838 3.608909 0.000000 5.574630 6.061617 8.618267 1.845324 4.487439 2.878786 4.918191 5.520366 4.149388 0.000000 3.394623 6.537870 6.790004 1.773640 2.448391 1.268472 3.369855 4.254460 1.528704 2.780078 0.000000 5.995785 4.550244 8.009672 2.825550 4.357433 2.953104 4.920386 4.866257 4.361670 1.512857 3.132070 0.000000 6.228358 4.018973 7.569492 4.002352 5.344765 3.323447 6.095784 5.745142 5.249105 2.512414 3.956448 1.396978 0.000000 6.584402 4.020993 8.180103 3.215881 3.791849 3.559019 4.177741 3.755689 4.261423 2.547580 3.446177 1.397925 2.402413 0.000000 2.741673 5.966876 4.556288 3.986824 3.713456 1.401407 5.011438 5.037118 2.945881 4.195590 2.355105 3.955317 3.998670 4.383763 0.000000 6.989316 2.726891 7.302575 5.129478 5.796020 4.155354 6.588581 5.742477 5.931173 3.804521 4.847785 2.429884 1.392388 2.785898 4.460815 0.000000 7.294996 2.729261 7.919839 4.531159 4.376019 4.333650 4.840026 3.716221 5.054581 3.827191 4.424379 2.429698 2.784978 1.392144 4.794622 2.422762 0.000000 5.527617 5.473124 6.653492 4.118145 1.354135 3.687870 2.216256 1.319614 2.534676 4.891743 3.184588 4.324573 5.114252 3.516792 3.762515 5.237184 3.659658 0.000000 1.757035 7.220282 4.012793 4.878021 4.445670 2.470648 5.741121 5.969640 3.433501 5.322133 3.199405 5.288074 5.306862 5.751912 1.403188 5.780847 6.177586 4.651849 0.000000 4.031201 4.844253 4.017764 4.829172 4.138406 2.410830 5.439855 4.850027 3.828155 4.713168 3.336453 4.007607 3.770291 4.227323 1.403485 3.777558 4.219050 3.701977 2.403020 0.000000 7.468807 1.759362 7.472473 5.327522 5.354435 4.577468 6.026781 4.817996 5.825546 4.303279 5.025863 2.791282 2.399247 2.399810 4.817617 1.391593 1.391755 4.567871 6.179563 3.988944 0.000000 2.713933 7.527924 2.719326 6.220391 5.368656 3.738763 6.699968 6.621716 4.542682 6.579864 4.502576 6.360641 6.201028 6.734233 2.439370 6.427812 6.929034 5.341376 1.392536 2.785697 6.772043 0.000000 4.539704 5.269115 2.730050 6.175833 5.102649 3.695202 6.429133 5.611544 4.839688 6.091221 4.594735 5.332221 4.940095 5.472996 2.435393 4.693791 5.237442 4.518034 2.782824 1.388343 4.836301 2.421492 0.000000 4.007046 6.659248 1.755833 6.758737 5.638189 4.199258 6.990879 6.448647 5.128709 6.892324 5.056163 6.365632 6.035649 6.602762 2.800466 5.957200 6.516664 5.268345 2.397512 2.398822 6.189483 1.389364 1.392895 0.000000 6.982676 6.625970 8.708035 4.451691 2.090044 5.161695 1.322198 1.363858 3.489335 5.481909 4.266535 5.156105 6.264867 4.108904 5.602820 6.508972 4.440517 2.097923 6.462260 5.715316 5.693105 7.283171 6.610930 7.335027 0.000000 3.805951 8.136688 7.590376 2.877080 2.060696 3.287274 2.511810 4.225816 1.089548 4.557807 2.173613 5.046833 6.046849 4.979676 3.866274 6.847428 5.904069 3.354778 4.146022 4.871381 6.764950 5.279116 5.860172 6.023514 3.766316 0.000000 2.952602 7.347883 5.838021 3.706941 2.087490 2.673670 3.238833 4.020827 1.089080 4.922802 2.161733 5.015661 5.690016 4.967836 2.590946 6.251766 5.578974 2.814096 2.722879 3.485558 6.180890 3.663423 4.254389 4.317454 4.134593 1.771177 0.000000 6.534092 6.579390 9.704975 2.345758 5.169942 3.950738 5.351709 6.060003 4.948695 1.093515 3.699021 2.169161 3.164513 2.975930 5.283307 4.404125 4.273392 5.616595 6.391531 5.775776 4.838411 7.665458 7.153254 7.982067 5.864614 5.209826 5.819817 0.000000 5.206183 6.499725 8.417089 2.424998 5.142938 2.812690 5.726460 6.356477 4.540983 1.089205 3.041807 2.152777 2.601697 3.425862 4.071652 3.986380 4.569817 5.574826 5.058814 4.701217 4.777019 6.309633 6.024054 6.708297 6.385014 4.942064 5.162583 1.770105 0.000000 6.086130 4.866041 7.670719 4.294430 6.021667 3.473635 6.825668 6.673580 5.686288 2.702788 4.264554 2.151670 1.084243 3.388164 4.148017 2.140339 3.868798 5.927618 5.303624 4.093034 3.378419 6.205037 5.203175 6.151769 7.138040 6.421934 6.065324 3.334208 2.343249 0.000000 6.725473 4.866257 8.719206 2.886796 3.307679 3.871176 3.379142 3.283664 3.948077 2.764805 3.386470 2.154882 3.389305 1.083820 4.795023 3.869452 2.137431 3.243681 6.078434 4.826006 3.377198 7.130631 6.081886 7.117496 3.319429 4.501430 4.803328 3.011737 3.793191 4.290854 0.000000 7.424643 2.862289 7.218529 6.059460 6.722528 4.818750 7.591720 6.665253 6.777372 4.668713 5.673184 3.412113 2.157027 3.868331 4.929861 1.082474 3.401204 6.115464 6.137880 4.123038 2.149941 6.621979 4.801779 6.035539 7.509892 7.721230 6.986023 5.266104 4.661753 2.473027 4.951797 0.000000 7.917036 2.871176 8.281320 5.138403 4.414941 5.079738 4.704091 3.224222 5.361061 4.697978 5.012643 3.409528 3.866915 2.153143 5.446062 3.402802 1.082234 3.527032 6.776705 4.812138 2.152865 7.452438 5.701581 6.974205 4.023976 6.177477 5.877955 5.070508 5.525879 4.950463 2.463429 4.293527 0.000000 5.205158 4.957690 5.660316 4.519010 2.141235 3.412784 3.242740 2.149000 2.863075 5.038725 3.288194 4.306071 4.814934 3.661956 3.143456 4.781501 3.586113 1.079086 4.044161 2.807519 4.186948 4.561923 3.489512 4.311174 3.156647 3.854879 2.825689 5.890743 5.574168 5.583233 3.704499 5.535995 3.581882 0.000000 4.881008 3.845840 4.878805 4.632099 4.107416 2.600335 5.287813 4.471302 4.069511 4.251041 3.425272 3.267079 2.976166 3.370236 2.140338 2.803637 3.204396 3.502230 3.379969 1.083179 2.906527 3.868598 2.149128 3.385498 5.394982 5.133137 3.987838 5.245483 4.384177 3.508001 4.095847 3.262021 3.852069 2.677494 0.000000 2.841195 8.587924 2.864643 6.986172 6.128422 4.615772 7.417903 7.480223 5.209357 7.457334 5.289873 7.353715 7.211519 7.757849 3.415426 7.481579 7.994999 6.204189 2.149483 3.866913 7.852555 1.081235 3.403501 2.153713 8.072583 5.800968 4.254463 8.529055 7.128058 7.146747 8.106390 7.643857 8.503202 5.480588 4.949746 0.000000 5.621805 4.744137 2.872083 6.924254 5.718333 4.560032 6.987484 5.840350 5.670987 6.688874 5.436263 5.730514 5.211352 5.741756 3.415393 4.670942 5.242888 4.915015 3.864968 2.150402 4.675156 3.400258 1.082151 2.152108 6.978601 6.725216 5.143876 7.708082 6.683227 5.556217 6.422144 4.645447 5.614899 3.842518 2.484557 4.296012 0.000000 8.001209 7.191645 9.730999 5.166359 3.130466 6.164536 2.100618 2.154751 4.475833 6.169367 5.225653 5.868744 7.026703 4.735257 6.667223 7.243849 5.022017 3.138701 7.535518 6.755430 6.341178 8.357845 7.643176 8.392300 1.079120 4.608470 5.157560 6.396523 7.138244 7.932231 3.846298 8.263282 4.464314 4.168731 6.373040 9.136252 7.956392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824156 0.1394521 0.1085291 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= 674 673 674 674 674 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77496702746 -2653.77496702760 -0.000000000142 -2653.77496703 2 2.646279191227e+03 -1.183456963424e+04 3.747457353332e+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 6.84D-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= 1.78D-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. 295.126 25.231 310.217 -4.315 26.914 227.220 434.902 45.074 519.781 -17.005 55.351 375.365 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119030.300S Sat Jul 24 07:45:13 2021 2.28344166e-02 -4.16368844e-01 -9.08340009e-01 2.95125972e+02 2.52306496e+01 3.10217192e+02 -4.31492971e+00 2.69143969e+01 2.27220099e+02 -0.0012 0.0008 0.0010 0.9647 2.3614 4.0970 14.1543 21.0140 28.2840 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 14.0503 20.9907 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0.000000730 0.000000448 0.000000082 -0.000000491 -0.000000227 0.000000706 -0.000000341 0.000000550 0.000000591 0.000000089 -0.000000103 -0.000000483 -0.000000180 -0.000000081 -0.000000568 -0.000000512 -0.000000301 0.000000105 -0.000000703 0.000000179 0.000000443 0.000001316 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 CONF78 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 2787.1125667783 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 -0.0544441203 0.000000 8.703523 0.000000 5.419991 7.609335 0.000000 4.794852 7.009252 8.505823 0.000000 4.894074 6.518208 7.144792 3.269632 0.000000 3.075877 6.032650 5.954831 2.649977 3.341581 0.000000 5.989756 7.192473 8.469621 3.556558 1.358135 4.443963 0.000000 6.814824 5.541710 7.729100 4.802724 2.192349 4.853595 2.264704 0.000000 3.543782 7.141154 6.732235 2.764083 1.456692 2.495131 2.453838 3.608909 0.000000 5.574630 6.061617 8.618267 1.845324 4.487439 2.878786 4.918191 5.520366 4.149388 0.000000 3.394623 6.537870 6.790004 1.773640 2.448391 1.268472 3.369855 4.254460 1.528704 2.780078 0.000000 5.995785 4.550244 8.009672 2.825550 4.357433 2.953104 4.920386 4.866257 4.361670 1.512857 3.132070 0.000000 6.228358 4.018973 7.569492 4.002352 5.344765 3.323447 6.095784 5.745142 5.249105 2.512414 3.956448 1.396978 0.000000 6.584402 4.020993 8.180103 3.215881 3.791849 3.559019 4.177741 3.755689 4.261423 2.547580 3.446177 1.397925 2.402413 0.000000 2.741673 5.966876 4.556288 3.986824 3.713456 1.401407 5.011438 5.037118 2.945881 4.195590 2.355105 3.955317 3.998670 4.383763 0.000000 6.989316 2.726891 7.302575 5.129478 5.796020 4.155354 6.588581 5.742477 5.931173 3.804521 4.847785 2.429884 1.392388 2.785898 4.460815 0.000000 7.294996 2.729261 7.919839 4.531159 4.376019 4.333650 4.840026 3.716221 5.054581 3.827191 4.424379 2.429698 2.784978 1.392144 4.794622 2.422762 0.000000 5.527617 5.473124 6.653492 4.118145 1.354135 3.687870 2.216256 1.319614 2.534676 4.891743 3.184588 4.324573 5.114252 3.516792 3.762515 5.237184 3.659658 0.000000 1.757035 7.220282 4.012793 4.878021 4.445670 2.470648 5.741121 5.969640 3.433501 5.322133 3.199405 5.288074 5.306862 5.751912 1.403188 5.780847 6.177586 4.651849 0.000000 4.031201 4.844253 4.017764 4.829172 4.138406 2.410830 5.439855 4.850027 3.828155 4.713168 3.336453 4.007607 3.770291 4.227323 1.403485 3.777558 4.219050 3.701977 2.403020 0.000000 7.468807 1.759362 7.472473 5.327522 5.354435 4.577468 6.026781 4.817996 5.825546 4.303279 5.025863 2.791282 2.399247 2.399810 4.817617 1.391593 1.391755 4.567871 6.179563 3.988944 0.000000 2.713933 7.527924 2.719326 6.220391 5.368656 3.738763 6.699968 6.621716 4.542682 6.579864 4.502576 6.360641 6.201028 6.734233 2.439370 6.427812 6.929034 5.341376 1.392536 2.785697 6.772043 0.000000 4.539704 5.269115 2.730050 6.175833 5.102649 3.695202 6.429133 5.611544 4.839688 6.091221 4.594735 5.332221 4.940095 5.472996 2.435393 4.693791 5.237442 4.518034 2.782824 1.388343 4.836301 2.421492 0.000000 4.007046 6.659248 1.755833 6.758737 5.638189 4.199258 6.990879 6.448647 5.128709 6.892324 5.056163 6.365632 6.035649 6.602762 2.800466 5.957200 6.516664 5.268345 2.397512 2.398822 6.189483 1.389364 1.392895 0.000000 6.982676 6.625970 8.708035 4.451691 2.090044 5.161695 1.322198 1.363858 3.489335 5.481909 4.266535 5.156105 6.264867 4.108904 5.602820 6.508972 4.440517 2.097923 6.462260 5.715316 5.693105 7.283171 6.610930 7.335027 0.000000 3.805951 8.136688 7.590376 2.877080 2.060696 3.287274 2.511810 4.225816 1.089548 4.557807 2.173613 5.046833 6.046849 4.979676 3.866274 6.847428 5.904069 3.354778 4.146022 4.871381 6.764950 5.279116 5.860172 6.023514 3.766316 0.000000 2.952602 7.347883 5.838021 3.706941 2.087490 2.673670 3.238833 4.020827 1.089080 4.922802 2.161733 5.015661 5.690016 4.967836 2.590946 6.251766 5.578974 2.814096 2.722879 3.485558 6.180890 3.663423 4.254389 4.317454 4.134593 1.771177 0.000000 6.534092 6.579390 9.704975 2.345758 5.169942 3.950738 5.351709 6.060003 4.948695 1.093515 3.699021 2.169161 3.164513 2.975930 5.283307 4.404125 4.273392 5.616595 6.391531 5.775776 4.838411 7.665458 7.153254 7.982067 5.864614 5.209826 5.819817 0.000000 5.206183 6.499725 8.417089 2.424998 5.142938 2.812690 5.726460 6.356477 4.540983 1.089205 3.041807 2.152777 2.601697 3.425862 4.071652 3.986380 4.569817 5.574826 5.058814 4.701217 4.777019 6.309633 6.024054 6.708297 6.385014 4.942064 5.162583 1.770105 0.000000 6.086130 4.866041 7.670719 4.294430 6.021667 3.473635 6.825668 6.673580 5.686288 2.702788 4.264554 2.151670 1.084243 3.388164 4.148017 2.140339 3.868798 5.927618 5.303624 4.093034 3.378419 6.205037 5.203175 6.151769 7.138040 6.421934 6.065324 3.334208 2.343249 0.000000 6.725473 4.866257 8.719206 2.886796 3.307679 3.871176 3.379142 3.283664 3.948077 2.764805 3.386470 2.154882 3.389305 1.083820 4.795023 3.869452 2.137431 3.243681 6.078434 4.826006 3.377198 7.130631 6.081886 7.117496 3.319429 4.501430 4.803328 3.011737 3.793191 4.290854 0.000000 7.424643 2.862289 7.218529 6.059460 6.722528 4.818750 7.591720 6.665253 6.777372 4.668713 5.673184 3.412113 2.157027 3.868331 4.929861 1.082474 3.401204 6.115464 6.137880 4.123038 2.149941 6.621979 4.801779 6.035539 7.509892 7.721230 6.986023 5.266104 4.661753 2.473027 4.951797 0.000000 7.917036 2.871176 8.281320 5.138403 4.414941 5.079738 4.704091 3.224222 5.361061 4.697978 5.012643 3.409528 3.866915 2.153143 5.446062 3.402802 1.082234 3.527032 6.776705 4.812138 2.152865 7.452438 5.701581 6.974205 4.023976 6.177477 5.877955 5.070508 5.525879 4.950463 2.463429 4.293527 0.000000 5.205158 4.957690 5.660316 4.519010 2.141235 3.412784 3.242740 2.149000 2.863075 5.038725 3.288194 4.306071 4.814934 3.661956 3.143456 4.781501 3.586113 1.079086 4.044161 2.807519 4.186948 4.561923 3.489512 4.311174 3.156647 3.854879 2.825689 5.890743 5.574168 5.583233 3.704499 5.535995 3.581882 0.000000 4.881008 3.845840 4.878805 4.632099 4.107416 2.600335 5.287813 4.471302 4.069511 4.251041 3.425272 3.267079 2.976166 3.370236 2.140338 2.803637 3.204396 3.502230 3.379969 1.083179 2.906527 3.868598 2.149128 3.385498 5.394982 5.133137 3.987838 5.245483 4.384177 3.508001 4.095847 3.262021 3.852069 2.677494 0.000000 2.841195 8.587924 2.864643 6.986172 6.128422 4.615772 7.417903 7.480223 5.209357 7.457334 5.289873 7.353715 7.211519 7.757849 3.415426 7.481579 7.994999 6.204189 2.149483 3.866913 7.852555 1.081235 3.403501 2.153713 8.072583 5.800968 4.254463 8.529055 7.128058 7.146747 8.106390 7.643857 8.503202 5.480588 4.949746 0.000000 5.621805 4.744137 2.872083 6.924254 5.718333 4.560032 6.987484 5.840350 5.670987 6.688874 5.436263 5.730514 5.211352 5.741756 3.415393 4.670942 5.242888 4.915015 3.864968 2.150402 4.675156 3.400258 1.082151 2.152108 6.978601 6.725216 5.143876 7.708082 6.683227 5.556217 6.422144 4.645447 5.614899 3.842518 2.484557 4.296012 0.000000 8.001209 7.191645 9.730999 5.166359 3.130466 6.164536 2.100618 2.154751 4.475833 6.169367 5.225653 5.868744 7.026703 4.735257 6.667223 7.243849 5.022017 3.138701 7.535518 6.755430 6.341178 8.357845 7.643176 8.392300 1.079120 4.608470 5.157560 6.396523 7.138244 7.932231 3.846298 8.263282 4.464314 4.168731 6.373040 9.136252 7.956392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824156 0.1394521 0.1085291 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 -2653.77496702732 -2653.77496702765 -0.000000000322 -2653.77496703 2 2.646279191134e+03 -1.183456963578e+04 3.747457354956e+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. PT1419.500S Sat Jul 24 07:46:43 2021 GINC-DEPAZ21 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.774967 RMSD=1.005e-09 Dipole=-0.418439,0.0069595,0.9076489 Quadrupole=5.3848698,-1.0764999,-4.3083699,-1.1142799,-2.4595153,1.2327135 PG=C01 [X(C17H13Cl3N4S1)] 0 2.1506467302 -0.9056765099 3.3276962684 0 -2.9424617862 -0.859490498 -3.7298836077 0 2.7945481417 -4.681065381 -0.5074220205 0 -0.8051505858 2.6167870722 1.968976215 0 1.557022118 2.3519344964 -0.2761268986 0 -0.1285942886 0.0942027221 1.5204001903 0 1.5587538163 3.6977706324 -0.4584782265 0 1.1581610175 2.6282277053 -2.4141084119 0 1.6615949114 1.7686997013 1.0546072185 0 -2.4384073829 1.8038094748 1.691920298 0 0.2893414896 1.2918039587 1.5304514673 0 -2.5979621465 1.1831094858 0.3215146751 0 -3.1761284117 -0.0834002251 0.2065143216 0 -2.1552108664 1.8230487998 -0.8397969328 0 0.6260480641 -0.9891696699 1.0505489011 0 -3.3085638487 -0.7055941365 -1.0320660313 0 -2.2602702068 1.2083810566 -2.0844694944 0 1.3062497198 1.7342596069 -1.4548006683 0 1.6630250572 -1.5866235203 1.7831225057 0 0.2645829177 -1.578073449 -0.171050292 0 -2.8350162386 -0.056387073 -2.1682063128 0 2.327184814 -2.7174191171 1.3147740441 0 0.9255325864 -2.6969376672 -0.659707297 0 1.9545330301 -3.2602080461 0.0913184588 0 1.3227200547 3.8105952369 -1.7545361711 0 2.059530962 2.5398078733 1.713510356 0 2.3614129482 0.9346345082 1.0284161875 0 -3.1478802879 2.6207988733 1.849879596 0 -2.5940746283 1.0583684747 2.4706706987 0 -3.5041306454 -0.6077155259 1.0970708456 0 -1.6824337225 2.7961905071 -0.7754325084 0 -3.7479583693 -1.6916138272 -1.1123577453 0 -1.8779080058 1.6968525218 -2.9712761364 0 1.243718844 0.6614172268 -1.5524033048 0 -0.555809008 -1.1413686683 -0.7273976644 0 3.1232278402 -3.1598328592 1.897573369 0 0.6402922707 -3.1330152534 -1.6081405772 0 1.2739696503 4.7728510632 -2.2405262293 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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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 CONF78 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 2787.1125667783 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 -0.0544441203 0.000000 8.703523 0.000000 5.419991 7.609335 0.000000 4.794852 7.009252 8.505823 0.000000 4.894074 6.518208 7.144792 3.269632 0.000000 3.075877 6.032650 5.954831 2.649977 3.341581 0.000000 5.989756 7.192473 8.469621 3.556558 1.358135 4.443963 0.000000 6.814824 5.541710 7.729100 4.802724 2.192349 4.853595 2.264704 0.000000 3.543782 7.141154 6.732235 2.764083 1.456692 2.495131 2.453838 3.608909 0.000000 5.574630 6.061617 8.618267 1.845324 4.487439 2.878786 4.918191 5.520366 4.149388 0.000000 3.394623 6.537870 6.790004 1.773640 2.448391 1.268472 3.369855 4.254460 1.528704 2.780078 0.000000 5.995785 4.550244 8.009672 2.825550 4.357433 2.953104 4.920386 4.866257 4.361670 1.512857 3.132070 0.000000 6.228358 4.018973 7.569492 4.002352 5.344765 3.323447 6.095784 5.745142 5.249105 2.512414 3.956448 1.396978 0.000000 6.584402 4.020993 8.180103 3.215881 3.791849 3.559019 4.177741 3.755689 4.261423 2.547580 3.446177 1.397925 2.402413 0.000000 2.741673 5.966876 4.556288 3.986824 3.713456 1.401407 5.011438 5.037118 2.945881 4.195590 2.355105 3.955317 3.998670 4.383763 0.000000 6.989316 2.726891 7.302575 5.129478 5.796020 4.155354 6.588581 5.742477 5.931173 3.804521 4.847785 2.429884 1.392388 2.785898 4.460815 0.000000 7.294996 2.729261 7.919839 4.531159 4.376019 4.333650 4.840026 3.716221 5.054581 3.827191 4.424379 2.429698 2.784978 1.392144 4.794622 2.422762 0.000000 5.527617 5.473124 6.653492 4.118145 1.354135 3.687870 2.216256 1.319614 2.534676 4.891743 3.184588 4.324573 5.114252 3.516792 3.762515 5.237184 3.659658 0.000000 1.757035 7.220282 4.012793 4.878021 4.445670 2.470648 5.741121 5.969640 3.433501 5.322133 3.199405 5.288074 5.306862 5.751912 1.403188 5.780847 6.177586 4.651849 0.000000 4.031201 4.844253 4.017764 4.829172 4.138406 2.410830 5.439855 4.850027 3.828155 4.713168 3.336453 4.007607 3.770291 4.227323 1.403485 3.777558 4.219050 3.701977 2.403020 0.000000 7.468807 1.759362 7.472473 5.327522 5.354435 4.577468 6.026781 4.817996 5.825546 4.303279 5.025863 2.791282 2.399247 2.399810 4.817617 1.391593 1.391755 4.567871 6.179563 3.988944 0.000000 2.713933 7.527924 2.719326 6.220391 5.368656 3.738763 6.699968 6.621716 4.542682 6.579864 4.502576 6.360641 6.201028 6.734233 2.439370 6.427812 6.929034 5.341376 1.392536 2.785697 6.772043 0.000000 4.539704 5.269115 2.730050 6.175833 5.102649 3.695202 6.429133 5.611544 4.839688 6.091221 4.594735 5.332221 4.940095 5.472996 2.435393 4.693791 5.237442 4.518034 2.782824 1.388343 4.836301 2.421492 0.000000 4.007046 6.659248 1.755833 6.758737 5.638189 4.199258 6.990879 6.448647 5.128709 6.892324 5.056163 6.365632 6.035649 6.602762 2.800466 5.957200 6.516664 5.268345 2.397512 2.398822 6.189483 1.389364 1.392895 0.000000 6.982676 6.625970 8.708035 4.451691 2.090044 5.161695 1.322198 1.363858 3.489335 5.481909 4.266535 5.156105 6.264867 4.108904 5.602820 6.508972 4.440517 2.097923 6.462260 5.715316 5.693105 7.283171 6.610930 7.335027 0.000000 3.805951 8.136688 7.590376 2.877080 2.060696 3.287274 2.511810 4.225816 1.089548 4.557807 2.173613 5.046833 6.046849 4.979676 3.866274 6.847428 5.904069 3.354778 4.146022 4.871381 6.764950 5.279116 5.860172 6.023514 3.766316 0.000000 2.952602 7.347883 5.838021 3.706941 2.087490 2.673670 3.238833 4.020827 1.089080 4.922802 2.161733 5.015661 5.690016 4.967836 2.590946 6.251766 5.578974 2.814096 2.722879 3.485558 6.180890 3.663423 4.254389 4.317454 4.134593 1.771177 0.000000 6.534092 6.579390 9.704975 2.345758 5.169942 3.950738 5.351709 6.060003 4.948695 1.093515 3.699021 2.169161 3.164513 2.975930 5.283307 4.404125 4.273392 5.616595 6.391531 5.775776 4.838411 7.665458 7.153254 7.982067 5.864614 5.209826 5.819817 0.000000 5.206183 6.499725 8.417089 2.424998 5.142938 2.812690 5.726460 6.356477 4.540983 1.089205 3.041807 2.152777 2.601697 3.425862 4.071652 3.986380 4.569817 5.574826 5.058814 4.701217 4.777019 6.309633 6.024054 6.708297 6.385014 4.942064 5.162583 1.770105 0.000000 6.086130 4.866041 7.670719 4.294430 6.021667 3.473635 6.825668 6.673580 5.686288 2.702788 4.264554 2.151670 1.084243 3.388164 4.148017 2.140339 3.868798 5.927618 5.303624 4.093034 3.378419 6.205037 5.203175 6.151769 7.138040 6.421934 6.065324 3.334208 2.343249 0.000000 6.725473 4.866257 8.719206 2.886796 3.307679 3.871176 3.379142 3.283664 3.948077 2.764805 3.386470 2.154882 3.389305 1.083820 4.795023 3.869452 2.137431 3.243681 6.078434 4.826006 3.377198 7.130631 6.081886 7.117496 3.319429 4.501430 4.803328 3.011737 3.793191 4.290854 0.000000 7.424643 2.862289 7.218529 6.059460 6.722528 4.818750 7.591720 6.665253 6.777372 4.668713 5.673184 3.412113 2.157027 3.868331 4.929861 1.082474 3.401204 6.115464 6.137880 4.123038 2.149941 6.621979 4.801779 6.035539 7.509892 7.721230 6.986023 5.266104 4.661753 2.473027 4.951797 0.000000 7.917036 2.871176 8.281320 5.138403 4.414941 5.079738 4.704091 3.224222 5.361061 4.697978 5.012643 3.409528 3.866915 2.153143 5.446062 3.402802 1.082234 3.527032 6.776705 4.812138 2.152865 7.452438 5.701581 6.974205 4.023976 6.177477 5.877955 5.070508 5.525879 4.950463 2.463429 4.293527 0.000000 5.205158 4.957690 5.660316 4.519010 2.141235 3.412784 3.242740 2.149000 2.863075 5.038725 3.288194 4.306071 4.814934 3.661956 3.143456 4.781501 3.586113 1.079086 4.044161 2.807519 4.186948 4.561923 3.489512 4.311174 3.156647 3.854879 2.825689 5.890743 5.574168 5.583233 3.704499 5.535995 3.581882 0.000000 4.881008 3.845840 4.878805 4.632099 4.107416 2.600335 5.287813 4.471302 4.069511 4.251041 3.425272 3.267079 2.976166 3.370236 2.140338 2.803637 3.204396 3.502230 3.379969 1.083179 2.906527 3.868598 2.149128 3.385498 5.394982 5.133137 3.987838 5.245483 4.384177 3.508001 4.095847 3.262021 3.852069 2.677494 0.000000 2.841195 8.587924 2.864643 6.986172 6.128422 4.615772 7.417903 7.480223 5.209357 7.457334 5.289873 7.353715 7.211519 7.757849 3.415426 7.481579 7.994999 6.204189 2.149483 3.866913 7.852555 1.081235 3.403501 2.153713 8.072583 5.800968 4.254463 8.529055 7.128058 7.146747 8.106390 7.643857 8.503202 5.480588 4.949746 0.000000 5.621805 4.744137 2.872083 6.924254 5.718333 4.560032 6.987484 5.840350 5.670987 6.688874 5.436263 5.730514 5.211352 5.741756 3.415393 4.670942 5.242888 4.915015 3.864968 2.150402 4.675156 3.400258 1.082151 2.152108 6.978601 6.725216 5.143876 7.708082 6.683227 5.556217 6.422144 4.645447 5.614899 3.842518 2.484557 4.296012 0.000000 8.001209 7.191645 9.730999 5.166359 3.130466 6.164536 2.100618 2.154751 4.475833 6.169367 5.225653 5.868744 7.026703 4.735257 6.667223 7.243849 5.022017 3.138701 7.535518 6.755430 6.341178 8.357845 7.643176 8.392300 1.079120 4.608470 5.157560 6.396523 7.138244 7.932231 3.846298 8.263282 4.464314 4.168731 6.373040 9.136252 7.956392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824156 0.1394521 0.1085291 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 -2653.77496702733 -2653.77496702761 -0.000000000282 -2653.77496703 2 2.646279191134e+03 -1.183456963577e+04 3.747457354956e+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 3.9821 311.36 0.0447 0.000 105 106 0.67620 -2653.62862880 2 Singlet-A 4.5732 271.11 0.0274 0.000 101 106 0.13248 102 106 0.13207 105 107 0.63379 3 Singlet-A 4.6112 268.88 0.0201 0.000 103 106 0.16600 104 106 0.65956 4 Singlet-A 4.7163 262.88 0.1017 0.000 103 106 0.63544 104 106 -0.17802 105 109 0.14552 5 Singlet-A 4.9340 251.29 0.0142 0.000 102 106 0.12763 104 109 -0.14164 104 110 0.12172 105 108 0.53535 105 110 -0.29514 6 Singlet-A 5.0101 247.47 0.0117 0.000 102 106 0.13014 103 106 -0.13162 104 108 -0.15252 104 110 0.10785 105 108 -0.23445 105 109 0.50332 105 110 -0.23341 7 Singlet-A 5.0993 243.14 0.0232 0.000 101 106 0.31902 102 106 0.20565 104 107 0.48336 105 107 -0.17657 105 110 0.25005 8 Singlet-A 5.1136 242.46 0.0575 0.000 101 106 0.34240 102 106 -0.27213 104 107 -0.20625 104 110 -0.12767 105 108 0.26856 105 109 0.35349 9 Singlet-A 5.1603 240.26 0.0091 0.000 100 106 0.13811 101 106 -0.29518 103 107 0.48612 103 108 -0.19726 104 107 0.13669 104 110 -0.13357 105 109 0.18522 10 Singlet-A 5.1674 239.93 0.0227 0.000 102 106 0.36094 104 107 -0.34668 104 108 -0.13661 104 109 -0.10601 104 110 0.10862 105 110 0.37624 PT56008S Sat Jul 24 08:45:06 2021 GINC-DEPAZ21 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.774967 RMSD=9.725e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 2.1506467302 -0.9056765099 3.3276962684 0 -2.9424617862 -0.859490498 -3.7298836077 0 2.7945481417 -4.681065381 -0.5074220205 0 -0.8051505858 2.6167870722 1.968976215 0 1.557022118 2.3519344964 -0.2761268986 0 -0.1285942886 0.0942027221 1.5204001903 0 1.5587538163 3.6977706324 -0.4584782265 0 1.1581610175 2.6282277053 -2.4141084119 0 1.6615949114 1.7686997013 1.0546072185 0 -2.4384073829 1.8038094748 1.691920298 0 0.2893414896 1.2918039587 1.5304514673 0 -2.5979621465 1.1831094858 0.3215146751 0 -3.1761284117 -0.0834002251 0.2065143216 0 -2.1552108664 1.8230487998 -0.8397969328 0 0.6260480641 -0.9891696699 1.0505489011 0 -3.3085638487 -0.7055941365 -1.0320660313 0 -2.2602702068 1.2083810566 -2.0844694944 0 1.3062497198 1.7342596069 -1.4548006683 0 1.6630250572 -1.5866235203 1.7831225057 0 0.2645829177 -1.578073449 -0.171050292 0 -2.8350162386 -0.056387073 -2.1682063128 0 2.327184814 -2.7174191171 1.3147740441 0 0.9255325864 -2.6969376672 -0.659707297 0 1.9545330301 -3.2602080461 0.0913184588 0 1.3227200547 3.8105952369 -1.7545361711 0 2.059530962 2.5398078733 1.713510356 0 2.3614129482 0.9346345082 1.0284161875 0 -3.1478802879 2.6207988733 1.849879596 0 -2.5940746283 1.0583684747 2.4706706987 0 -3.5041306454 -0.6077155259 1.0970708456 0 -1.6824337225 2.7961905071 -0.7754325084 0 -3.7479583693 -1.6916138272 -1.1123577453 0 -1.8779080058 1.6968525218 -2.9712761364 0 1.243718844 0.6614172268 -1.5524033048 0 -0.555809008 -1.1413686683 -0.7273976644 0 3.1232278402 -3.1598328592 1.897573369 0 0.6402922707 -3.1330152534 -1.6081405772 0 1.2739696503 4.7728510632 -2.2405262293 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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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 CONF78 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 2787.1125667783 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 -0.0544441203 0.000000 8.703523 0.000000 5.419991 7.609335 0.000000 4.794852 7.009252 8.505823 0.000000 4.894074 6.518208 7.144792 3.269632 0.000000 3.075877 6.032650 5.954831 2.649977 3.341581 0.000000 5.989756 7.192473 8.469621 3.556558 1.358135 4.443963 0.000000 6.814824 5.541710 7.729100 4.802724 2.192349 4.853595 2.264704 0.000000 3.543782 7.141154 6.732235 2.764083 1.456692 2.495131 2.453838 3.608909 0.000000 5.574630 6.061617 8.618267 1.845324 4.487439 2.878786 4.918191 5.520366 4.149388 0.000000 3.394623 6.537870 6.790004 1.773640 2.448391 1.268472 3.369855 4.254460 1.528704 2.780078 0.000000 5.995785 4.550244 8.009672 2.825550 4.357433 2.953104 4.920386 4.866257 4.361670 1.512857 3.132070 0.000000 6.228358 4.018973 7.569492 4.002352 5.344765 3.323447 6.095784 5.745142 5.249105 2.512414 3.956448 1.396978 0.000000 6.584402 4.020993 8.180103 3.215881 3.791849 3.559019 4.177741 3.755689 4.261423 2.547580 3.446177 1.397925 2.402413 0.000000 2.741673 5.966876 4.556288 3.986824 3.713456 1.401407 5.011438 5.037118 2.945881 4.195590 2.355105 3.955317 3.998670 4.383763 0.000000 6.989316 2.726891 7.302575 5.129478 5.796020 4.155354 6.588581 5.742477 5.931173 3.804521 4.847785 2.429884 1.392388 2.785898 4.460815 0.000000 7.294996 2.729261 7.919839 4.531159 4.376019 4.333650 4.840026 3.716221 5.054581 3.827191 4.424379 2.429698 2.784978 1.392144 4.794622 2.422762 0.000000 5.527617 5.473124 6.653492 4.118145 1.354135 3.687870 2.216256 1.319614 2.534676 4.891743 3.184588 4.324573 5.114252 3.516792 3.762515 5.237184 3.659658 0.000000 1.757035 7.220282 4.012793 4.878021 4.445670 2.470648 5.741121 5.969640 3.433501 5.322133 3.199405 5.288074 5.306862 5.751912 1.403188 5.780847 6.177586 4.651849 0.000000 4.031201 4.844253 4.017764 4.829172 4.138406 2.410830 5.439855 4.850027 3.828155 4.713168 3.336453 4.007607 3.770291 4.227323 1.403485 3.777558 4.219050 3.701977 2.403020 0.000000 7.468807 1.759362 7.472473 5.327522 5.354435 4.577468 6.026781 4.817996 5.825546 4.303279 5.025863 2.791282 2.399247 2.399810 4.817617 1.391593 1.391755 4.567871 6.179563 3.988944 0.000000 2.713933 7.527924 2.719326 6.220391 5.368656 3.738763 6.699968 6.621716 4.542682 6.579864 4.502576 6.360641 6.201028 6.734233 2.439370 6.427812 6.929034 5.341376 1.392536 2.785697 6.772043 0.000000 4.539704 5.269115 2.730050 6.175833 5.102649 3.695202 6.429133 5.611544 4.839688 6.091221 4.594735 5.332221 4.940095 5.472996 2.435393 4.693791 5.237442 4.518034 2.782824 1.388343 4.836301 2.421492 0.000000 4.007046 6.659248 1.755833 6.758737 5.638189 4.199258 6.990879 6.448647 5.128709 6.892324 5.056163 6.365632 6.035649 6.602762 2.800466 5.957200 6.516664 5.268345 2.397512 2.398822 6.189483 1.389364 1.392895 0.000000 6.982676 6.625970 8.708035 4.451691 2.090044 5.161695 1.322198 1.363858 3.489335 5.481909 4.266535 5.156105 6.264867 4.108904 5.602820 6.508972 4.440517 2.097923 6.462260 5.715316 5.693105 7.283171 6.610930 7.335027 0.000000 3.805951 8.136688 7.590376 2.877080 2.060696 3.287274 2.511810 4.225816 1.089548 4.557807 2.173613 5.046833 6.046849 4.979676 3.866274 6.847428 5.904069 3.354778 4.146022 4.871381 6.764950 5.279116 5.860172 6.023514 3.766316 0.000000 2.952602 7.347883 5.838021 3.706941 2.087490 2.673670 3.238833 4.020827 1.089080 4.922802 2.161733 5.015661 5.690016 4.967836 2.590946 6.251766 5.578974 2.814096 2.722879 3.485558 6.180890 3.663423 4.254389 4.317454 4.134593 1.771177 0.000000 6.534092 6.579390 9.704975 2.345758 5.169942 3.950738 5.351709 6.060003 4.948695 1.093515 3.699021 2.169161 3.164513 2.975930 5.283307 4.404125 4.273392 5.616595 6.391531 5.775776 4.838411 7.665458 7.153254 7.982067 5.864614 5.209826 5.819817 0.000000 5.206183 6.499725 8.417089 2.424998 5.142938 2.812690 5.726460 6.356477 4.540983 1.089205 3.041807 2.152777 2.601697 3.425862 4.071652 3.986380 4.569817 5.574826 5.058814 4.701217 4.777019 6.309633 6.024054 6.708297 6.385014 4.942064 5.162583 1.770105 0.000000 6.086130 4.866041 7.670719 4.294430 6.021667 3.473635 6.825668 6.673580 5.686288 2.702788 4.264554 2.151670 1.084243 3.388164 4.148017 2.140339 3.868798 5.927618 5.303624 4.093034 3.378419 6.205037 5.203175 6.151769 7.138040 6.421934 6.065324 3.334208 2.343249 0.000000 6.725473 4.866257 8.719206 2.886796 3.307679 3.871176 3.379142 3.283664 3.948077 2.764805 3.386470 2.154882 3.389305 1.083820 4.795023 3.869452 2.137431 3.243681 6.078434 4.826006 3.377198 7.130631 6.081886 7.117496 3.319429 4.501430 4.803328 3.011737 3.793191 4.290854 0.000000 7.424643 2.862289 7.218529 6.059460 6.722528 4.818750 7.591720 6.665253 6.777372 4.668713 5.673184 3.412113 2.157027 3.868331 4.929861 1.082474 3.401204 6.115464 6.137880 4.123038 2.149941 6.621979 4.801779 6.035539 7.509892 7.721230 6.986023 5.266104 4.661753 2.473027 4.951797 0.000000 7.917036 2.871176 8.281320 5.138403 4.414941 5.079738 4.704091 3.224222 5.361061 4.697978 5.012643 3.409528 3.866915 2.153143 5.446062 3.402802 1.082234 3.527032 6.776705 4.812138 2.152865 7.452438 5.701581 6.974205 4.023976 6.177477 5.877955 5.070508 5.525879 4.950463 2.463429 4.293527 0.000000 5.205158 4.957690 5.660316 4.519010 2.141235 3.412784 3.242740 2.149000 2.863075 5.038725 3.288194 4.306071 4.814934 3.661956 3.143456 4.781501 3.586113 1.079086 4.044161 2.807519 4.186948 4.561923 3.489512 4.311174 3.156647 3.854879 2.825689 5.890743 5.574168 5.583233 3.704499 5.535995 3.581882 0.000000 4.881008 3.845840 4.878805 4.632099 4.107416 2.600335 5.287813 4.471302 4.069511 4.251041 3.425272 3.267079 2.976166 3.370236 2.140338 2.803637 3.204396 3.502230 3.379969 1.083179 2.906527 3.868598 2.149128 3.385498 5.394982 5.133137 3.987838 5.245483 4.384177 3.508001 4.095847 3.262021 3.852069 2.677494 0.000000 2.841195 8.587924 2.864643 6.986172 6.128422 4.615772 7.417903 7.480223 5.209357 7.457334 5.289873 7.353715 7.211519 7.757849 3.415426 7.481579 7.994999 6.204189 2.149483 3.866913 7.852555 1.081235 3.403501 2.153713 8.072583 5.800968 4.254463 8.529055 7.128058 7.146747 8.106390 7.643857 8.503202 5.480588 4.949746 0.000000 5.621805 4.744137 2.872083 6.924254 5.718333 4.560032 6.987484 5.840350 5.670987 6.688874 5.436263 5.730514 5.211352 5.741756 3.415393 4.670942 5.242888 4.915015 3.864968 2.150402 4.675156 3.400258 1.082151 2.152108 6.978601 6.725216 5.143876 7.708082 6.683227 5.556217 6.422144 4.645447 5.614899 3.842518 2.484557 4.296012 0.000000 8.001209 7.191645 9.730999 5.166359 3.130466 6.164536 2.100618 2.154751 4.475833 6.169367 5.225653 5.868744 7.026703 4.735257 6.667223 7.243849 5.022017 3.138701 7.535518 6.755430 6.341178 8.357845 7.643176 8.392300 1.079120 4.608470 5.157560 6.396523 7.138244 7.932231 3.846298 8.263282 4.464314 4.168731 6.373040 9.136252 7.956392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824156 0.1394521 0.1085291 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 -2653.77871392426 -2653.85862861549 -0.079914691235 -2653.85815355778 0.000475057718 -2653.85929568668 -0.001142128907 -2653.85932860310 -0.000032916420 -2653.85933662031 -0.000008017205 -2653.85933836970 -0.000001749395 -2653.85933843259 -0.000000062890 -2653.85933845507 -0.000000022476 -2653.85933845669 -0.000000001625 -2653.85933845677 -0.000000000078 -2653.85933845623 0.000000000540 -2653.85933845691 -0.000000000678 -2653.85933846 13 2.645911245747e+03 -1.183482446371e+04 3.747995756847e+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. PT55818.800S Sat Jul 24 09:43:16 2021 GINC-DEPAZ21 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8593385 RMSD=4.362e-09 Dipole=-0.4432242,0.0322232,0.903332 Quadrupole=5.2841924,-1.1057655,-4.1784269,-1.0550202,-2.4280655,1.1470743 PG=C01 [X(C17H13Cl3N4S1)] 0 2.1506467302 -0.9056765099 3.3276962684 0 -2.9424617862 -0.859490498 -3.7298836077 0 2.7945481417 -4.681065381 -0.5074220205 0 -0.8051505858 2.6167870722 1.968976215 0 1.557022118 2.3519344964 -0.2761268986 0 -0.1285942886 0.0942027221 1.5204001903 0 1.5587538163 3.6977706324 -0.4584782265 0 1.1581610175 2.6282277053 -2.4141084119 0 1.6615949114 1.7686997013 1.0546072185 0 -2.4384073829 1.8038094748 1.691920298 0 0.2893414896 1.2918039587 1.5304514673 0 -2.5979621465 1.1831094858 0.3215146751 0 -3.1761284117 -0.0834002251 0.2065143216 0 -2.1552108664 1.8230487998 -0.8397969328 0 0.6260480641 -0.9891696699 1.0505489011 0 -3.3085638487 -0.7055941365 -1.0320660313 0 -2.2602702068 1.2083810566 -2.0844694944 0 1.3062497198 1.7342596069 -1.4548006683 0 1.6630250572 -1.5866235203 1.7831225057 0 0.2645829177 -1.578073449 -0.171050292 0 -2.8350162386 -0.056387073 -2.1682063128 0 2.327184814 -2.7174191171 1.3147740441 0 0.9255325864 -2.6969376672 -0.659707297 0 1.9545330301 -3.2602080461 0.0913184588 0 1.3227200547 3.8105952369 -1.7545361711 0 2.059530962 2.5398078733 1.713510356 0 2.3614129482 0.9346345082 1.0284161875 0 -3.1478802879 2.6207988733 1.849879596 0 -2.5940746283 1.0583684747 2.4706706987 0 -3.5041306454 -0.6077155259 1.0970708456 0 -1.6824337225 2.7961905071 -0.7754325084 0 -3.7479583693 -1.6916138272 -1.1123577453 0 -1.8779080058 1.6968525218 -2.9712761364 0 1.243718844 0.6614172268 -1.5524033048 0 -0.555809008 -1.1413686683 -0.7273976644 0 3.1232278402 -3.1598328592 1.897573369 0 0.6402922707 -3.1330152534 -1.6081405772 0 1.2739696503 4.7728510632 -2.2405262293