Gaussian 16 GINC-DEPAZ19 PAULAPLA Optimization imibenconazole_trans CONF67 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-2568289/Gau-14260.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568289/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF67/ #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 CONF67 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 1.7308 1.7263 1.725 1.8181 1.7441 1.3349 1.4343 1.3425 1.2612 1.3899 1.3105 1.3057 1.3501 1.5196 1.0915 1.0914 1.4976 1.0897 1.0896 1.3896 1.391 1.3855 1.0831 1.3842 1.0832 1.3947 1.394 1.3854 1.0811 1.3864 1.0811 1.0793 1.3858 1.3807 1.0812 1.3831 1.0808 1.3865 1.0806 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 38 101.1675 120.3771 109.8171 129.7885 123.381 102.5214 102.6974 112.3167 109.2192 108.7282 110.181 108.7764 107.4891 107.976 108.7092 108.0769 112.2519 112.0747 107.6308 120.8858 111.9371 127.1679 120.9098 120.4194 118.6577 121.0241 119.7707 119.2048 121.0441 119.6958 119.2601 122.3292 119.8282 117.7041 119.2767 120.4744 120.2489 119.2643 120.4858 120.2499 110.049 123.1964 126.7532 119.7051 118.6668 121.6273 121.4142 118.4107 120.1655 119.661 119.609 120.7299 119.143 120.1381 120.7181 119.5257 120.2043 120.2699 119.4434 119.999 120.5567 114.9134 121.801 123.2844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -177.2659 60.7149 -55.8316 3.5547 -175.4183 -178.849 -0.2209 61.0469 -61.5024 -178.5188 -117.2734 120.1773 3.1609 0.4143 -179.177 178.8741 -0.7173 -176.9265 1.8781 76.7793 -107.5979 -0.0363 -179.6476 -0.4011 179.1721 0.2766 179.8814 -137.0182 44.0878 -15.0142 166.0918 102.5753 -76.3187 -94.9023 83.7653 24.9069 -156.4255 146.1767 -35.1557 179.3538 -0.8802 0.6631 -179.5708 -179.2987 0.7111 -0.6015 179.4083 -0.3446 179.5952 179.888 -0.1721 0.2222 -179.7051 -179.7876 0.2851 -3.6547 176.6646 -179.3659 0.9534 -177.7778 3.3432 -1.9551 179.166 179.91 -0.0491 -0.0299 -179.989 -179.8498 0.1093 0.0777 -179.9632 -179.2141 0.46 0.4699 -179.8561 1.5169 -178.3462 -179.6236 0.5133 179.3992 -0.9491 -0.2729 179.3788 179.6255 -0.0242 -0.5114 179.8388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2625.4279428853 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.83D-07 NBFU= 657 Berny optimization. local minimum Step number 15 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00311 0.00355 0.01200 0.01282 0.01642 0.01685 0.01972 0.02149 0.02224 0.02234 0.02250 0.02255 0.02270 0.02272 0.02273 0.02279 0.02281 0.02282 0.02284 0.02286 0.02296 0.02305 0.02318 0.02350 0.02561 0.02592 0.02722 0.03820 0.05255 0.06267 0.06573 0.06651 0.06939 0.07519 0.10206 0.10919 0.13533 0.14158 0.15749 0.15949 0.15987 0.15990 0.16000 0.16002 0.16003 0.16011 0.16027 0.17771 0.19900 0.22006 0.22192 0.22443 0.23068 0.23415 0.23494 0.23834 0.24510 0.24595 0.24944 0.24987 0.24996 0.25001 0.25030 0.25633 0.26922 0.28403 0.30379 0.31084 0.32332 0.32624 0.32839 0.33028 0.34721 0.34784 0.34859 0.34890 0.35607 0.35631 0.35799 0.35847 0.35867 0.35881 0.35904 0.35922 0.36091 0.37307 0.40984 0.42915 0.43340 0.43385 0.43563 0.45169 0.47157 0.47556 0.47771 0.47928 0.48200 0.48425 0.48443 0.48594 0.51388 0.54213 0.55032 0.58814 0.61069 0.68676 0.82613 -1.41559845e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.33062 3.32239 3.31724 3.49238 3.33938 2.56532 2.73829 2.55818 2.39774 2.64948 2.49877 2.49023 2.57606 2.89421 2.06306 2.06382 2.84021 2.05942 2.05877 2.64203 2.64191 2.63017 2.04983 2.63042 2.04982 2.65151 2.64916 2.63007 2.04535 2.62986 2.04533 2.03892 2.62999 2.62081 2.04579 2.62423 2.04327 2.63123 2.04434 2.03923 1.75638 2.10602 1.91312 2.26385 2.15767 1.78712 1.79466 1.97260 1.89973 1.88740 1.91995 1.89166 1.89061 1.90678 1.87035 1.87080 1.96255 1.96078 1.88821 2.11100 1.95101 2.22084 2.10556 2.10611 2.07145 2.11257 2.08825 2.08237 2.11248 2.08843 2.08228 2.14253 2.08663 2.05103 2.07802 2.10926 2.09590 2.07808 2.10911 2.09599 1.92322 2.14541 2.21441 2.09592 2.06138 2.12582 2.12111 2.06057 2.10107 2.08467 2.08476 2.11376 2.07501 2.09881 2.10934 2.08255 2.10426 2.09635 2.08122 2.09171 2.11026 2.00664 2.12443 2.15210 3.09117 0.96043 -1.06315 0.09371 -3.02164 -3.12418 -0.00202 1.09407 -1.04455 -3.09493 -2.02373 2.12083 0.07045 0.00375 -3.12087 3.12362 -0.00099 -3.06368 0.04730 1.31477 -1.91206 -0.00030 -3.13786 -0.00363 3.12015 0.00248 3.13997 -2.41904 0.75083 -0.29174 2.87813 1.77240 -1.34092 -1.56856 1.56051 0.50570 -2.64841 2.64090 -0.51321 3.13446 -0.00835 0.00514 -3.13767 -3.13390 0.00808 -0.00458 3.13740 -0.00319 3.13606 3.13962 -0.00431 0.00209 -3.13726 -3.13989 0.00394 -0.07480 3.07939 -3.13280 0.02139 -3.09887 0.07433 -0.03809 3.13511 3.14016 0.00059 0.00090 -3.13867 -3.13962 -0.00005 -0.00026 3.13931 -3.12436 0.00950 0.00488 3.13874 0.02819 -3.10739 3.13745 0.00187 3.12661 -0.01575 -0.00721 3.13362 3.14039 -0.00043 -0.00719 3.13518 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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3.31724 3.49237 3.33939 2.56531 2.73828 2.55818 2.39773 2.64946 2.49877 2.49023 2.57606 2.89421 2.06306 2.06382 2.84021 2.05942 2.05877 2.64203 2.64192 2.63017 2.04983 2.63042 2.04982 2.65151 2.64917 2.63007 2.04535 2.62986 2.04533 2.03892 2.62999 2.62082 2.04579 2.62424 2.04327 2.63122 2.04434 2.03923 1.75638 2.10600 1.91313 2.26386 2.15771 1.78711 1.79466 1.97260 1.89973 1.88741 1.91996 1.89165 1.89061 1.90677 1.87038 1.87079 1.96255 1.96079 1.88821 2.11100 1.95100 2.22084 2.10556 2.10610 2.07145 2.11257 2.08825 2.08237 2.11248 2.08843 2.08228 2.14254 2.08663 2.05102 2.07802 2.10925 2.09591 2.07807 2.10911 2.09600 1.92322 2.14542 2.21441 2.09590 2.06138 2.12583 2.12111 2.06057 2.10107 2.08467 2.08476 2.11376 2.07500 2.09882 2.10934 2.08256 2.10425 2.09636 2.08121 2.09171 2.11026 2.00665 2.12443 2.15210 3.09123 0.96049 -1.06310 0.09359 -3.02177 -3.12421 -0.00203 1.09412 -1.04451 -3.09489 -2.02370 2.12085 0.07047 0.00376 -3.12084 3.12365 -0.00096 -3.06370 0.04729 1.31479 -1.91202 -0.00029 -3.13787 -0.00364 3.12013 0.00248 3.13999 -2.41909 0.75077 -0.29178 2.87808 1.77235 -1.34097 -1.56864 1.56042 0.50565 -2.64848 2.64085 -0.51328 3.13445 -0.00837 0.00514 -3.13768 -3.13388 0.00810 -0.00458 3.13740 -0.00319 3.13606 3.13963 -0.00431 0.00209 -3.13726 -3.13989 0.00394 -0.07476 3.07943 -3.13278 0.02141 -3.09891 0.07428 -0.03811 3.13508 3.14016 0.00059 0.00089 -3.13867 -3.13962 -0.00005 -0.00025 3.13931 -3.12437 0.00951 0.00487 3.13874 0.02819 -3.10738 3.13747 0.00189 3.12659 -0.01576 -0.00723 3.13360 3.14041 -0.00041 -0.00717 3.13519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000507 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.322828e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.402 1.3223 1.3178 1.3632 1.5315 1.0917 1.0921 1.503 1.0898 1.0895 1.3981 1.398 1.3918 1.0847 1.392 1.0847 1.4031 1.4019 1.3918 1.0824 1.3917 1.0823 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 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 38 100.6331 120.6658 109.6137 129.7091 123.6257 102.3945 102.8266 113.0218 108.8464 108.1402 110.0048 108.3842 108.3242 109.2507 107.1633 107.1891 112.4461 112.3445 108.1866 120.9512 111.7844 127.2446 120.6395 120.6711 118.6856 121.0414 119.6478 119.3108 121.0362 119.6581 119.3057 122.7579 119.555 117.5154 119.0619 120.8515 120.0864 119.065 120.8433 120.0915 110.1925 122.9228 126.8766 120.0874 118.1083 121.8006 121.5307 118.0619 120.3825 119.4427 119.4479 121.1093 118.8892 120.2532 120.8562 119.3215 120.5654 120.1123 119.2449 119.8463 120.9088 114.9722 121.721 123.3064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 177.1109 55.0286 -60.9141 5.369 -173.1275 -179.0025 -0.1155 62.6858 -59.8481 -177.3262 -115.9514 121.5147 4.0366 0.2149 -178.8125 178.9705 -0.057 -175.536 2.7101 75.3308 -109.5527 -0.0171 -179.7862 -0.2079 178.7716 0.1418 179.9068 -138.6006 43.0192 -16.7152 164.9046 101.5512 -76.8289 -89.8721 89.4108 28.9745 -151.7427 151.3127 -29.4045 179.5914 -0.4786 0.2946 -179.7755 -179.5593 0.4632 -0.2627 179.7598 -0.1826 179.683 179.8872 -0.2472 0.1197 -179.7516 -179.9027 0.226 -4.2857 176.4358 -179.496 1.2255 -177.5523 4.259 -2.1824 179.6288 179.918 0.034 0.0514 -179.8327 -179.887 -0.003 -0.0147 179.8693 -179.0129 0.5445 0.2794 179.8368 1.6151 -178.0402 179.7624 0.107 179.1418 -0.9022 -0.4128 179.5432 179.9312 -0.0246 -0.4119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484437417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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10.084722 3.136356 5.585218 4.131642 11.024759 5.816113 4.404316 5.267199 1.079114 4.758746 5.196067 7.620532 6.822834 9.705399 8.127899 11.726547 10.458045 4.165784 3.838405 6.676711 4.347494 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852681 0.0618583 0.0584524 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= 654 654 654 654 654 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 2586.8447441074 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 -0.0464138726 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2612.2847125530 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 -0.0500625664 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.4458416350 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 -0.0478410032 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2593.2805146735 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 -0.0470965950 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2598.9018871189 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 -0.0476667101 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2598.8960661553 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 -0.0478692918 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1305511338 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 -0.0479269959 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1720952186 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 -0.0479338777 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.2160889435 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 -0.0479312311 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.3166556417 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 -0.0479340558 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.2486470283 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 -0.0479304440 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1739412345 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 -0.0479233716 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1843069754 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 -0.0479225188 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1833673522 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 -0.0479228353 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.14448449323 -2653.30990016499 -0.165415671752 -2653.68008364339 -0.370183478407 -2653.73328686021 -0.053203216812 -2653.76891199087 -0.035625130667 -2653.76999859458 -0.001086603708 -2653.77025713899 -0.000258544412 -2653.77028427976 -0.000027140769 -2653.77028743918 -0.000003159416 -2653.77028781902 -0.000000379847 -2653.77028786981 -0.000000050787 -2653.77028787289 -0.000000003080 -2653.77028787349 -0.000000000598 -2653.77028787331 0.000000000183 -2653.77028787346 -0.000000000154 -2653.77028787344 0.000000000022 -2653.77028787324 0.000000000199 -2653.77028787 17 2.647031496335e+03 -1.151215139118e+04 3.585970107825e+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. -5.23277374e-01 -1.83126599e-01 3.58685081e-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 -0.007113306 0.000962628 0.012873235 -0.014403130 0.002608621 -0.002259739 0.013508408 -0.004998142 0.001128837 -0.004720162 0.009461886 0.002072264 -0.004922412 -0.000772429 0.010363179 -0.002999544 -0.007175088 -0.004741256 -0.011788625 0.003996860 -0.013908769 0.015110780 -0.000393298 -0.001738869 -0.004535486 0.002779053 0.006866226 -0.001426723 -0.006768137 -0.001759821 -0.001281034 0.004069983 0.001875709 0.002280912 -0.001520429 -0.000087485 0.000912133 -0.002313981 0.004693245 0.002749890 0.000823399 -0.004451303 0.001359977 -0.000571255 -0.001536973 -0.002668166 -0.001380195 0.004666009 -0.000574373 0.002126213 -0.005072251 0.003600287 -0.002694583 0.016622598 0.004012785 -0.001512334 -0.003540096 -0.000787902 -0.000600640 -0.005407073 0.006126529 -0.001051655 0.000977588 0.001911197 -0.001401435 0.004893401 0.001801907 -0.000091338 -0.005279695 -0.005967822 0.002107370 -0.000491174 0.008532022 0.003617443 -0.015703828 -0.000324111 0.000574749 -0.000657286 0.000755930 -0.000923334 0.000418164 0.000508704 0.000263913 0.000822673 0.000803432 0.000640693 -0.000438344 0.000534069 -0.000488805 0.001054210 0.000878430 0.000140385 -0.000739440 -0.001131607 -0.000053775 0.000467020 -0.000872752 0.000380037 -0.000783755 -0.000566756 -0.000300791 -0.000063412 -0.000603843 0.000726613 -0.000563571 0.000200504 -0.000075325 0.000508600 0.001010032 -0.000190168 -0.000530546 0.000089830 -0.000002712 -0.000548270 0.016622598 0.004848027 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77448575060 -2653.77449069340 -0.000004942805 -2653.77449068988 0.000000003520 -2653.77449073179 -0.000000041911 -2653.77449073394 -0.000000002146 -2653.77449073488 -0.000000000937 -2653.77449073489 -0.000000000015 -2653.77449073505 -0.000000000164 -2653.77449073506 -0.000000000005 -2653.77449074 9 2.646269499390e+03 -1.146101043916e+04 3.560831004516e+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) PT138078.200S Fri Jul 23 20:48:37 2021 -5.28174584e-01 -1.28872096e-01 2.80086479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7744907 8.842E-9 2.485E-6 -16.1204302,1.0838751,15.0365551,1.5335777,-1.9549882,2.3151211 C01 [X(C17H13Cl3N4S1)] -0.5588393 0.0546032 0.2423674 -0.000002504 -0.000001214 0.000001203 -0.000001866 0.000000195 -0.000000260 -0.000000087 0.000000922 -0.000000312 -0.000002374 0.000001417 0.000000010 0.000005371 0.000000879 -0.000003954 0.000009799 0.000000966 0.000002402 -0.000002964 -0.000000212 0.000001328 0.000002503 0.000000526 0.000001630 0.000000580 0.000002446 -0.000003346 0.000001009 0.000000179 -0.000000811 -0.000001961 -0.000002627 -0.000000682 0.000001410 -0.000000557 0.000003032 -0.000000712 0.000000368 -0.000000005 0.000001285 0.000000747 -0.000000949 -0.000012882 0.000000646 0.000002662 -0.000001995 -0.000000148 -0.000000078 -0.000002908 0.000000923 -0.000000730 -0.000000999 -0.000000674 0.000002612 0.000006737 -0.000002970 -0.000005041 -0.000000596 0.000003315 -0.000003125 0.000003112 -0.000000149 -0.000000482 -0.000001743 0.000000375 0.000004962 0.000003611 -0.000001855 0.000003347 0.000001244 -0.000000179 -0.000005654 -0.000004350 0.000000393 0.000004275 0.000000053 0.000001296 0.000001344 -0.000002000 -0.000000664 0.000000672 -0.000000701 -0.000002096 -0.000001429 0.000001611 0.000001046 0.000000123 0.000000514 -0.000001175 -0.000000352 0.000000251 0.000000499 -0.000000155 0.000000538 -0.000000544 -0.000000268 0.000000754 0.000000703 -0.000000029 0.000001447 -0.000001254 -0.000000173 0.000000066 -0.000001508 -0.000000355 -0.000000246 -0.000001259 -0.000001451 -0.000000581 0.000000974 -0.000000999 -0.000000427 0.000000268 0.000001039 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-DEPAZ19 PAULAPLA Optimization imibenconazole_trans CONF67 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 CONF67 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/CONF67/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 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.402 1.3223 1.3178 1.3632 1.5315 1.0917 1.0921 1.503 1.0898 1.0895 1.3981 1.398 1.3918 1.0847 1.392 1.0847 1.4031 1.4019 1.3918 1.0824 1.3917 1.0823 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 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 38 100.6331 120.6658 109.6137 129.7091 123.6257 102.3945 102.8266 113.0218 108.8464 108.1402 110.0048 108.3842 108.3242 109.2507 107.1633 107.1891 112.4461 112.3445 108.1866 120.9512 111.7844 127.2446 120.6395 120.6711 118.6856 121.0414 119.6478 119.3108 121.0362 119.6581 119.3057 122.7579 119.555 117.5154 119.0619 120.8515 120.0864 119.065 120.8433 120.0915 110.1925 122.9228 126.8766 120.0874 118.1083 121.8006 121.5307 118.0619 120.3825 119.4427 119.4479 121.1093 118.8892 120.2532 120.8562 119.3215 120.5654 120.1123 119.2449 119.8463 120.9088 114.9722 121.721 123.3064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 177.1109 55.0286 -60.9141 5.369 -173.1275 -179.0025 -0.1155 62.6858 -59.8481 -177.3262 -115.9514 121.5147 4.0366 0.2149 -178.8125 178.9705 -0.057 -175.536 2.7101 75.3308 -109.5527 -0.0171 -179.7862 -0.2079 178.7716 0.1418 179.9068 -138.6006 43.0192 -16.7152 164.9046 101.5512 -76.8289 -89.8721 89.4108 28.9745 -151.7427 151.3127 -29.4045 179.5914 -0.4786 0.2946 -179.7755 -179.5593 0.4632 -0.2627 179.7598 -0.1826 179.683 179.8872 -0.2472 0.1197 -179.7516 -179.9027 0.226 -4.2857 176.4358 -179.496 1.2255 -177.5523 4.259 -2.1824 179.6288 179.918 0.034 0.0514 -179.8327 -179.887 -0.003 -0.0147 179.8693 -179.0129 0.5445 0.2794 179.8368 1.6151 -178.0402 179.7624 0.107 179.1418 -0.9022 -0.4128 179.5432 179.9312 -0.0246 -0.4119 179.6324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00213 0.00371 0.00674 0.00918 0.01269 0.01555 0.01718 0.01720 0.01724 0.01748 0.01788 0.01898 0.01997 0.02220 0.02263 0.02328 0.02410 0.02538 0.02626 0.02629 0.02642 0.02833 0.02905 0.03013 0.03016 0.03697 0.04066 0.04843 0.05111 0.05420 0.05817 0.06076 0.07199 0.07396 0.08541 0.09058 0.10864 0.11212 0.11311 0.11530 0.11594 0.11621 0.11886 0.12137 0.12397 0.12633 0.13011 0.14536 0.15497 0.16010 0.16112 0.16182 0.16948 0.17925 0.17950 0.18214 0.18431 0.18932 0.19366 0.19445 0.19552 0.20307 0.21058 0.23141 0.23556 0.24653 0.25165 0.25538 0.25641 0.25782 0.26816 0.29280 0.31170 0.32603 0.33310 0.33682 0.33835 0.34442 0.34559 0.35361 0.35615 0.35833 0.36023 0.36189 0.36230 0.36425 0.36529 0.37016 0.37108 0.37417 0.38199 0.41230 0.41259 0.42041 0.42096 0.44532 0.45834 0.46307 0.46344 0.46420 0.47841 0.50555 0.50878 0.51011 0.59158 0.60382 0.83019 Angle between quadratic step and forces= 64.52 degrees. 1 2 0.00011240 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.33062 3.32239 3.31724 3.49238 3.33938 2.56532 2.73829 2.55818 2.39774 2.64948 2.49877 2.49023 2.57606 2.89421 2.06306 2.06382 2.84021 2.05942 2.05877 2.64203 2.64191 2.63017 2.04983 2.63042 2.04982 2.65151 2.64916 2.63007 2.04535 2.62986 2.04533 2.03892 2.62999 2.62081 2.04579 2.62423 2.04327 2.63123 2.04434 2.03923 1.75638 2.10602 1.91312 2.26385 2.15767 1.78712 1.79466 1.97260 1.89973 1.88740 1.91995 1.89166 1.89061 1.90678 1.87035 1.87080 1.96255 1.96078 1.88821 2.11100 1.95101 2.22084 2.10556 2.10611 2.07145 2.11257 2.08825 2.08237 2.11248 2.08843 2.08228 2.14253 2.08663 2.05103 2.07802 2.10926 2.09590 2.07808 2.10911 2.09599 1.92322 2.14541 2.21441 2.09592 2.06138 2.12582 2.12111 2.06057 2.10107 2.08467 2.08476 2.11376 2.07501 2.09881 2.10934 2.08255 2.10426 2.09635 2.08122 2.09171 2.11026 2.00664 2.12443 2.15210 3.09117 0.96043 -1.06315 0.09371 -3.02164 -3.12418 -0.00202 1.09407 -1.04455 -3.09493 -2.02373 2.12083 0.07045 0.00375 -3.12087 3.12362 -0.00099 -3.06368 0.04730 1.31477 -1.91206 -0.00030 -3.13786 -0.00363 3.12015 0.00248 3.13997 -2.41904 0.75083 -0.29174 2.87813 1.77240 -1.34092 -1.56856 1.56051 0.50570 -2.64841 2.64090 -0.51321 3.13446 -0.00835 0.00514 -3.13767 -3.13390 0.00808 -0.00458 3.13740 -0.00319 3.13606 3.13962 -0.00431 0.00209 -3.13726 -3.13989 0.00394 -0.07480 3.07939 -3.13280 0.02139 -3.09887 0.07433 -0.03809 3.13511 3.14016 0.00059 0.00090 -3.13867 -3.13962 -0.00005 -0.00026 3.13931 -3.12436 0.00950 0.00488 3.13874 0.02819 -3.10739 3.13745 0.00187 3.12661 -0.01575 -0.00721 3.13362 3.14039 -0.00043 -0.00719 3.13518 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00007 0.00006 0.00006 -0.00010 -0.00010 -0.00002 -0.00000 0.00008 0.00007 0.00007 0.00006 0.00005 0.00005 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00003 -0.00005 -0.00001 -0.00003 -0.00000 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00005 0.00002 0.00003 -0.00005 -0.00008 -0.00003 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00004 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00005 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00007 0.00006 0.00006 -0.00010 -0.00010 -0.00002 -0.00000 0.00008 0.00007 0.00007 0.00006 0.00005 0.00005 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00003 -0.00005 -0.00001 -0.00003 -0.00000 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00005 0.00002 0.00003 -0.00005 -0.00008 -0.00003 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00004 0.00003 0.00003 0.00002 3.33064 3.32240 3.31724 3.49237 3.33938 2.56531 2.73828 2.55818 2.39774 2.64945 2.49877 2.49023 2.57606 2.89422 2.06306 2.06382 2.84021 2.05942 2.05877 2.64203 2.64192 2.63017 2.04983 2.63042 2.04982 2.65151 2.64917 2.63007 2.04535 2.62986 2.04533 2.03892 2.62999 2.62082 2.04579 2.62424 2.04327 2.63122 2.04434 2.03923 1.75638 2.10599 1.91313 2.26387 2.15772 1.78712 1.79466 1.97260 1.89972 1.88742 1.91996 1.89164 1.89061 1.90676 1.87039 1.87078 1.96255 1.96079 1.88821 2.11100 1.95100 2.22084 2.10557 2.10610 2.07145 2.11257 2.08824 2.08237 2.11248 2.08843 2.08228 2.14254 2.08663 2.05102 2.07802 2.10925 2.09591 2.07807 2.10911 2.09600 1.92322 2.14542 2.21440 2.09590 2.06138 2.12584 2.12111 2.06058 2.10106 2.08466 2.08476 2.11376 2.07500 2.09882 2.10934 2.08256 2.10425 2.09636 2.08121 2.09172 2.11025 2.00665 2.12443 2.15210 3.09124 0.96049 -1.06309 0.09360 -3.02175 -3.12420 -0.00202 1.09415 -1.04448 -3.09486 -2.02367 2.12089 0.07051 0.00376 -3.12085 3.12364 -0.00096 -3.06370 0.04728 1.31478 -1.91203 -0.00030 -3.13787 -0.00363 3.12013 0.00248 3.13998 -2.41909 0.75077 -0.29179 2.87807 1.77234 -1.34098 -1.56860 1.56046 0.50569 -2.64844 2.64090 -0.51323 3.13444 -0.00838 0.00514 -3.13768 -3.13388 0.00811 -0.00458 3.13740 -0.00319 3.13606 3.13963 -0.00430 0.00209 -3.13726 -3.13989 0.00394 -0.07476 3.07943 -3.13277 0.02142 -3.09892 0.07426 -0.03812 3.13506 3.14016 0.00059 0.00089 -3.13867 -3.13962 -0.00005 -0.00026 3.13931 -3.12436 0.00951 0.00487 3.13875 0.02819 -3.10738 3.13748 0.00190 3.12658 -0.01577 -0.00725 3.13359 3.14043 -0.00040 -0.00716 3.13520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000325 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.562538e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.402 1.3223 1.3178 1.3632 1.5315 1.0917 1.0921 1.503 1.0898 1.0895 1.3981 1.398 1.3918 1.0847 1.392 1.0847 1.4031 1.4019 1.3918 1.0824 1.3917 1.0823 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 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 38 100.6331 120.6658 109.6137 129.7091 123.6257 102.3945 102.8266 113.0218 108.8464 108.1402 110.0048 108.3842 108.3242 109.2507 107.1633 107.1891 112.4461 112.3445 108.1866 120.9512 111.7844 127.2446 120.6395 120.6711 118.6856 121.0414 119.6478 119.3108 121.0362 119.6581 119.3057 122.7579 119.555 117.5154 119.0619 120.8515 120.0864 119.065 120.8433 120.0915 110.1925 122.9228 126.8766 120.0874 118.1083 121.8006 121.5307 118.0619 120.3825 119.4427 119.4479 121.1093 118.8892 120.2532 120.8562 119.3215 120.5654 120.1123 119.2449 119.8463 120.9088 114.9722 121.721 123.3064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 177.1109 55.0286 -60.9141 5.369 -173.1275 -179.0025 -0.1155 62.6858 -59.8481 -177.3262 -115.9514 121.5147 4.0366 0.2149 -178.8125 178.9705 -0.057 -175.536 2.7101 75.3308 -109.5527 -0.0171 -179.7862 -0.2079 178.7716 0.1418 179.9068 -138.6006 43.0192 -16.7152 164.9046 101.5512 -76.8289 -89.8721 89.4108 28.9745 -151.7427 151.3127 -29.4045 179.5914 -0.4786 0.2946 -179.7755 -179.5593 0.4632 -0.2627 179.7598 -0.1826 179.683 179.8872 -0.2472 0.1197 -179.7516 -179.9027 0.226 -4.2857 176.4358 -179.496 1.2255 -177.5523 4.259 -2.1824 179.6288 179.918 0.034 0.0514 -179.8327 -179.887 -0.003 -0.0147 179.8693 -179.0129 0.5445 0.2794 179.8368 1.6151 -178.0402 179.7624 0.107 179.1418 -0.9022 -0.4128 179.5432 179.9312 -0.0246 -0.4119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2600.1833673522 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 -0.0479228353 0.000000 10.432019 0.000000 5.416769 14.705391 0.000000 4.577515 6.876541 8.505434 0.000000 4.133041 10.768106 5.946423 3.916515 0.000000 3.066549 8.895482 5.958047 2.653109 3.007315 0.000000 5.287857 10.847289 6.373596 4.248365 1.357507 3.471296 0.000000 5.326043 12.856697 4.963923 6.046703 2.191033 4.613744 2.264669 0.000000 3.539949 9.580996 6.735835 2.734440 1.449038 2.511530 2.439072 3.606380 0.000000 4.926787 6.049970 8.691162 1.848086 5.214963 2.858160 5.451787 7.163238 4.196983 0.000000 3.350099 8.529087 6.779901 1.767122 2.486199 1.268829 3.057684 4.505186 1.531549 2.782688 0.000000 6.201207 4.547022 10.180539 2.739694 6.515609 4.355252 6.691448 8.534475 5.408380 1.502972 4.132734 0.000000 6.425978 4.018292 10.888032 3.530062 7.346437 5.200362 7.710841 9.430031 6.092765 2.520994 4.930774 1.398101 0.000000 7.423057 4.018406 11.021968 3.525630 7.167638 5.213350 7.095182 9.117627 6.195514 2.521338 4.970886 1.398041 2.405334 0.000000 2.748566 10.257331 4.557469 3.989238 2.928310 1.402047 3.488157 3.922747 2.973142 4.209884 2.354976 5.711793 6.501995 6.569567 0.000000 7.771492 2.726473 12.272717 4.717545 8.607893 6.563066 8.911844 10.717584 7.340271 3.805655 6.242334 2.428727 1.391826 2.787083 7.880773 0.000000 8.620441 2.726453 12.392779 4.714033 8.454498 6.573507 8.380516 10.441542 7.426275 3.805956 6.274245 2.428726 2.787008 1.391956 7.937143 2.423888 0.000000 4.188523 12.027273 5.083083 5.152272 1.353729 3.829430 2.215661 1.317772 2.537478 6.343558 3.583449 7.706454 8.474407 8.431533 3.253383 9.774244 9.736709 0.000000 1.762489 10.991886 4.010202 4.785408 3.473195 2.462393 4.373113 4.224884 3.446686 5.055326 3.174752 6.510811 7.068117 7.539278 1.403117 8.458969 8.859536 3.381643 0.000000 4.034079 11.052383 4.017044 4.928913 3.338134 2.422807 3.435957 3.665741 3.864373 5.056330 3.359208 6.536162 7.490796 7.188046 1.401877 8.835053 8.578006 3.483693 2.398219 0.000000 8.758481 1.758133 12.954221 5.195399 9.089207 7.138820 9.195731 11.163564 7.917892 4.291837 6.805153 2.788893 2.399195 2.399249 8.499565 1.391775 1.391664 10.332798 9.251606 9.302705 0.000000 2.711940 12.342043 2.718780 6.147376 4.236685 3.735638 5.054841 4.290805 4.551478 6.390829 4.481688 7.854998 8.416717 8.854718 2.442076 9.806453 10.187850 3.714819 1.391733 2.784938 10.601118 0.000000 4.538639 12.395290 2.730028 6.252374 4.106586 3.702820 4.242937 3.713695 4.863054 6.388998 4.605032 7.874176 8.776481 8.552614 2.433549 10.134427 9.939839 3.787836 2.776454 1.386873 10.644736 2.419432 0.000000 4.005565 12.980825 1.755410 6.760786 4.493464 4.202683 4.980784 4.029738 5.142030 6.951569 5.050009 8.446070 9.176877 9.292873 2.802127 10.562341 10.664202 3.888499 2.394324 2.398641 11.226420 1.388685 1.392387 0.000000 5.835859 12.138230 5.791225 5.526437 2.088505 4.365290 1.322292 1.363190 3.479442 6.632107 4.182182 7.928891 8.955675 8.331192 3.979834 10.184273 9.635295 2.095807 4.693253 3.583951 10.476455 5.018521 3.968648 4.677116 0.000000 4.464220 9.259304 7.770183 2.660534 2.076923 3.349341 2.727517 4.170668 1.091722 4.402538 2.163677 5.393114 6.053451 6.055886 4.007410 7.183523 7.185336 3.222978 4.530545 4.822767 7.675100 5.634951 5.858975 6.201785 3.866866 0.000000 2.859115 9.963471 6.590051 3.295121 2.068303 2.933861 3.319513 3.921107 1.092127 4.652777 2.143232 5.843058 6.315918 6.797513 3.175984 7.577618 7.986360 2.654962 3.183853 4.261076 8.316763 4.239984 5.091616 5.072591 4.144057 1.770396 0.000000 4.198019 6.546036 8.211346 2.406605 5.339005 2.691508 5.783707 7.222012 4.294348 1.089797 2.873380 2.167338 2.695713 3.394514 3.888022 4.067402 4.564399 6.313411 4.498021 4.887691 4.816424 5.814925 6.123299 6.505842 6.879754 4.691667 4.524280 0.000000 5.270076 6.544621 8.341913 2.406733 5.162386 2.711814 5.177933 6.925487 4.406038 1.089455 2.927936 2.165836 3.391788 2.696046 3.971836 4.561823 4.067345 6.275483 5.029468 4.542617 4.814970 6.275076 5.886788 6.626228 6.281919 4.699812 5.015060 1.765135 0.000000 5.717136 4.869304 10.450618 3.589885 7.170227 5.000021 7.715292 9.240127 5.860660 2.723302 4.763834 2.152137 1.084725 3.390454 6.202545 2.142893 3.871724 8.193536 6.566061 7.320306 3.380873 7.892313 8.534557 8.775817 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8.597992 9.584539 9.154027 3.413186 10.915911 10.537142 4.424555 3.858203 2.149341 11.332985 3.397012 1.081821 2.149535 4.172084 6.620673 6.017000 6.962808 6.524165 9.418064 8.620689 11.714011 11.083140 4.828346 2.484543 4.293238 0.000000 6.837271 12.657014 6.221643 6.271815 3.129140 5.152516 2.100816 2.153675 4.464483 7.290624 5.039986 8.541243 9.654773 8.800017 4.776831 10.844328 10.084722 3.136356 5.585218 4.131642 11.024759 5.816113 4.404316 5.267199 1.079114 4.758746 5.196067 7.620532 6.822834 9.705399 8.127899 11.726547 10.458045 4.165784 3.838405 6.676711 4.347494 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852681 0.0618583 0.0584524 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449073494 -2653.77449073495 -0.000000000005 -2653.77449073 2 2.646269499682e+03 -1.146101044105e+04 3.560831006118e+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. 11801 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= 720000000 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 70.69% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 4.54D+02 8.02D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.22D+02 1.93D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.16D+00 7.35D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 8.27D-03 5.49D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 2.99D-05 4.40D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 6.07D-08 2.39D-05. 67 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 9.58D-11 1.11D-06. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.36D-13 2.77D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 2.24D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.513 -14.853 218.668 -21.207 -27.444 225.088 574.638 -31.923 349.452 -35.185 -66.267 403.550 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99898.300S Fri Jul 23 22:36:06 2021 -5.28174758e-01 -1.28872068e-01 2.80086911e-01 4.39512760e+02 -1.48526141e+01 2.18667782e+02 -2.12069748e+01 -2.74437594e+01 2.25088027e+02 -1.9486 -0.9067 -0.0022 -0.0013 0.0019 3.0813 10.2771 18.6279 24.5287 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 10.2669 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0.000000878 -0.000003958 0.000009793 0.000000955 0.000002400 -0.000002957 -0.000000213 0.000001327 0.000002507 0.000000524 0.000001636 0.000000580 0.000002452 -0.000003335 0.000001008 0.000000182 -0.000000808 -0.000001963 -0.000002620 -0.000000683 0.000001409 -0.000000554 0.000003015 -0.000000711 0.000000376 -0.000000001 0.000001275 0.000000741 -0.000000949 -0.000012875 0.000000643 0.000002661 -0.000002005 -0.000000149 -0.000000074 -0.000002891 0.000000920 -0.000000726 -0.000001008 -0.000000675 0.000002622 0.000006737 -0.000002970 -0.000005039 -0.000000600 0.000003317 -0.000003127 0.000003112 -0.000000151 -0.000000476 -0.000001734 0.000000375 0.000004960 0.000003611 -0.000001857 0.000003354 0.000001238 -0.000000178 -0.000005654 -0.000004364 0.000000395 0.000004269 0.000000053 0.000001295 0.000001344 -0.000002001 -0.000000663 0.000000665 -0.000000700 -0.000002100 -0.000001427 0.000001615 0.000001044 0.000000117 0.000000515 -0.000001176 -0.000000348 0.000000248 0.000000498 -0.000000150 0.000000543 -0.000000543 -0.000000272 0.000000752 0.000000704 -0.000000032 0.000001448 -0.000001253 -0.000000178 0.000000066 -0.000001508 -0.000000357 -0.000000248 -0.000001257 -0.000001453 -0.000000580 0.000000973 -0.000001002 -0.000000425 0.000000269 0.000001036 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 23-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 CONF67 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 2600.1833673522 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 -0.0479228353 0.000000 10.432019 0.000000 5.416769 14.705391 0.000000 4.577515 6.876541 8.505434 0.000000 4.133041 10.768106 5.946423 3.916515 0.000000 3.066549 8.895482 5.958047 2.653109 3.007315 0.000000 5.287857 10.847289 6.373596 4.248365 1.357507 3.471296 0.000000 5.326043 12.856697 4.963923 6.046703 2.191033 4.613744 2.264669 0.000000 3.539949 9.580996 6.735835 2.734440 1.449038 2.511530 2.439072 3.606380 0.000000 4.926787 6.049970 8.691162 1.848086 5.214963 2.858160 5.451787 7.163238 4.196983 0.000000 3.350099 8.529087 6.779901 1.767122 2.486199 1.268829 3.057684 4.505186 1.531549 2.782688 0.000000 6.201207 4.547022 10.180539 2.739694 6.515609 4.355252 6.691448 8.534475 5.408380 1.502972 4.132734 0.000000 6.425978 4.018292 10.888032 3.530062 7.346437 5.200362 7.710841 9.430031 6.092765 2.520994 4.930774 1.398101 0.000000 7.423057 4.018406 11.021968 3.525630 7.167638 5.213350 7.095182 9.117627 6.195514 2.521338 4.970886 1.398041 2.405334 0.000000 2.748566 10.257331 4.557469 3.989238 2.928310 1.402047 3.488157 3.922747 2.973142 4.209884 2.354976 5.711793 6.501995 6.569567 0.000000 7.771492 2.726473 12.272717 4.717545 8.607893 6.563066 8.911844 10.717584 7.340271 3.805655 6.242334 2.428727 1.391826 2.787083 7.880773 0.000000 8.620441 2.726453 12.392779 4.714033 8.454498 6.573507 8.380516 10.441542 7.426275 3.805956 6.274245 2.428726 2.787008 1.391956 7.937143 2.423888 0.000000 4.188523 12.027273 5.083083 5.152272 1.353729 3.829430 2.215661 1.317772 2.537478 6.343558 3.583449 7.706454 8.474407 8.431533 3.253383 9.774244 9.736709 0.000000 1.762489 10.991886 4.010202 4.785408 3.473195 2.462393 4.373113 4.224884 3.446686 5.055326 3.174752 6.510811 7.068117 7.539278 1.403117 8.458969 8.859536 3.381643 0.000000 4.034079 11.052383 4.017044 4.928913 3.338134 2.422807 3.435957 3.665741 3.864373 5.056330 3.359208 6.536162 7.490796 7.188046 1.401877 8.835053 8.578006 3.483693 2.398219 0.000000 8.758481 1.758133 12.954221 5.195399 9.089207 7.138820 9.195731 11.163564 7.917892 4.291837 6.805153 2.788893 2.399195 2.399249 8.499565 1.391775 1.391664 10.332798 9.251606 9.302705 0.000000 2.711940 12.342043 2.718780 6.147376 4.236685 3.735638 5.054841 4.290805 4.551478 6.390829 4.481688 7.854998 8.416717 8.854718 2.442076 9.806453 10.187850 3.714819 1.391733 2.784938 10.601118 0.000000 4.538639 12.395290 2.730028 6.252374 4.106586 3.702820 4.242937 3.713695 4.863054 6.388998 4.605032 7.874176 8.776481 8.552614 2.433549 10.134427 9.939839 3.787836 2.776454 1.386873 10.644736 2.419432 0.000000 4.005565 12.980825 1.755410 6.760786 4.493464 4.202683 4.980784 4.029738 5.142030 6.951569 5.050009 8.446070 9.176877 9.292873 2.802127 10.562341 10.664202 3.888499 2.394324 2.398641 11.226420 1.388685 1.392387 0.000000 5.835859 12.138230 5.791225 5.526437 2.088505 4.365290 1.322292 1.363190 3.479442 6.632107 4.182182 7.928891 8.955675 8.331192 3.979834 10.184273 9.635295 2.095807 4.693253 3.583951 10.476455 5.018521 3.968648 4.677116 0.000000 4.464220 9.259304 7.770183 2.660534 2.076923 3.349341 2.727517 4.170668 1.091722 4.402538 2.163677 5.393114 6.053451 6.055886 4.007410 7.183523 7.185336 3.222978 4.530545 4.822767 7.675100 5.634951 5.858975 6.201785 3.866866 0.000000 2.859115 9.963471 6.590051 3.295121 2.068303 2.933861 3.319513 3.921107 1.092127 4.652777 2.143232 5.843058 6.315918 6.797513 3.175984 7.577618 7.986360 2.654962 3.183853 4.261076 8.316763 4.239984 5.091616 5.072591 4.144057 1.770396 0.000000 4.198019 6.546036 8.211346 2.406605 5.339005 2.691508 5.783707 7.222012 4.294348 1.089797 2.873380 2.167338 2.695713 3.394514 3.888022 4.067402 4.564399 6.313411 4.498021 4.887691 4.816424 5.814925 6.123299 6.505842 6.879754 4.691667 4.524280 0.000000 5.270076 6.544621 8.341913 2.406733 5.162386 2.711814 5.177933 6.925487 4.406038 1.089455 2.927936 2.165836 3.391788 2.696046 3.971836 4.561823 4.067345 6.275483 5.029468 4.542617 4.814970 6.275076 5.886788 6.626228 6.281919 4.699812 5.015060 1.765135 0.000000 5.717136 4.869304 10.450618 3.589885 7.170227 5.000021 7.715292 9.240127 5.860660 2.723302 4.763834 2.152137 1.084725 3.390454 6.202545 2.142893 3.871724 8.193536 6.566061 7.320306 3.380873 7.892313 8.534557 8.775817 8.919752 5.920061 5.901800 2.492484 3.711843 0.000000 7.570727 4.869343 10.698329 3.582171 6.839959 5.024289 6.577948 8.663004 6.049801 2.724073 4.837741 2.152189 3.390527 1.084720 6.328476 3.871793 2.142952 8.114373 7.442519 6.757522 3.380858 8.705424 8.119335 8.991114 7.765952 5.924515 6.789385 3.715427 2.495012 4.289966 0.000000 8.172202 2.861035 12.896257 5.506935 9.340095 7.316547 9.747689 11.468990 8.012645 4.677058 6.984796 3.411991 2.157249 3.869402 8.589105 1.082352 3.401338 10.458141 9.033211 9.623628 2.149151 10.364184 10.886460 11.211740 11.016604 7.854773 8.129946 4.768939 5.504638 2.477955 4.954100 0.000000 9.560869 2.861135 13.097808 5.501332 9.088456 7.332983 8.874216 11.008851 8.151383 4.677406 7.034987 3.411929 3.869318 2.157271 8.680368 3.401380 1.082341 10.395710 9.688859 9.202779 2.149095 10.995909 10.564106 11.381026 10.104648 7.857337 8.794854 5.507691 4.769617 4.954021 2.477860 4.289706 0.000000 3.679800 12.355114 4.878268 5.520440 2.141128 4.151804 3.242097 2.146416 2.873540 6.677863 3.942892 8.040396 8.660889 8.903354 3.467767 9.977435 10.190136 1.078953 3.147208 3.929015 10.663148 3.344265 4.075874 3.797915 3.154161 3.617949 2.552634 6.492264 6.732776 8.249477 8.697772 10.572771 10.925624 0.000000 4.884239 10.694513 4.877897 4.806600 3.551998 2.617339 3.254877 3.958718 4.095543 4.868098 3.457965 6.275581 7.375592 6.731312 2.136618 8.660435 8.114583 3.953518 3.374779 1.082586 8.970851 3.867461 2.148057 3.385030 3.493962 4.901167 4.723196 4.910143 4.176728 7.363362 6.165394 9.530166 8.638138 4.607292 0.000000 2.835643 12.963918 2.865120 6.867741 4.979582 4.609248 5.924593 4.957952 5.209771 7.133142 5.259221 8.553170 8.979308 9.637050 3.417936 10.355956 10.935613 4.320444 2.149964 3.866159 11.245681 1.081252 3.402049 2.153546 5.848987 6.263631 4.699568 6.462852 7.125147 8.350809 9.569673 10.825780 11.791408 3.708129 4.948665 0.000000 5.620267 13.068521 2.869402 7.043132 4.780456 4.570953 4.657099 4.036536 5.689703 7.143047 5.451995 8.597992 9.584539 9.154027 3.413186 10.915911 10.537142 4.424555 3.858203 2.149341 11.332985 3.397012 1.081821 2.149535 4.172084 6.620673 6.017000 6.962808 6.524165 9.418064 8.620689 11.714011 11.083140 4.828346 2.484543 4.293238 0.000000 6.837271 12.657014 6.221643 6.271815 3.129140 5.152516 2.100816 2.153675 4.464483 7.290624 5.039986 8.541243 9.654773 8.800017 4.776831 10.844328 10.084722 3.136356 5.585218 4.131642 11.024759 5.816113 4.404316 5.267199 1.079114 4.758746 5.196067 7.620532 6.822834 9.705399 8.127899 11.726547 10.458045 4.165784 3.838405 6.676711 4.347494 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852681 0.0618583 0.0584524 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449073525 -2653.77449074 1 2.646269499573e+03 -1.146101044058e+04 3.560831005756e+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. PT844.600S Fri Jul 23 22:37:05 2021 GINC-DEPAZ19 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_trans CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7744907 RMSD=3.418e-09 Dipole=-0.5588396,0.0546037,0.2423676 Quadrupole=-16.1204313,1.0838758,15.0365555,1.5335738,-1.9549866,2.315121 PG=C01 [X(C17H13Cl3N4S1)] 0 1.3076919912 -1.0924432676 2.8027187867 0 -8.2631240412 0.5100854615 -1.0259093939 0 6.005171794 -2.6537559336 0.6033154463 0 -1.5213225867 1.2747399201 0.0922268804 0 2.3232647994 2.0029763989 0.2592929766 0 0.5359779625 -0.3915228541 -0.0811833869 0 2.4261095431 2.3549371692 -1.0477537196 0 4.4758502098 2.0083506631 -0.149328753 0 1.0250329064 1.8725805134 0.889612965 0 -2.29505888 -0.308341949 -0.4650948481 0 0.1637116712 0.7711133356 0.2646820221 0 -3.7783796897 -0.1119284095 -0.6068911088 0 -4.6345044559 -0.3451452727 0.473547177 0 -4.3278666933 0.3218066783 -1.8170384007 0 1.8353895159 -0.8807283093 0.1136061353 0 -6.0084733427 -0.15780791 0.3539897041 0 -5.6995303653 0.5149376541 -1.9540836015 0 3.5587718698 1.7986493434 0.7734470763 0 2.3130057034 -1.2883611922 1.3683797364 0 2.6754586282 -1.0715123868 -0.9923525361 0 -6.5287719665 0.272275245 -0.8631199633 0 3.5813581355 -1.838900585 1.5268418864 0 3.949997391 -1.6000732925 -0.852384135 0 4.3950874907 -1.9814773092 0.4106153148 0 3.7338973273 2.3434145602 -1.2427298064 0 0.5062357544 2.8313143636 0.8301441415 0 1.1812974141 1.6315106706 1.9432766704 0 -2.0447643452 -1.0670425223 0.2761091393 0 -1.8218462448 -0.5839153644 -1.4069234921 0 -4.2244603748 -0.6784864855 1.4208464669 0 -3.6777312015 0.5113085674 -2.6644052884 0 -6.6689717769 -0.3441658803 1.1909476466 0 -6.1220259529 0.8469851953 -2.8936068651 0 3.725727551 1.4915327526 1.7942036206 0 2.3133394178 -0.7657828307 -1.9656932843 0 3.92513567 -2.1421494 2.5061085333 0 4.5969065963 -1.7113360107 -1.7123055033 0 4.1669073214 2.5871930851 -2.2006241021 Gaussian 16 23-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 CONF67 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 2600.1833673522 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 -0.0479228353 0.000000 10.432019 0.000000 5.416769 14.705391 0.000000 4.577515 6.876541 8.505434 0.000000 4.133041 10.768106 5.946423 3.916515 0.000000 3.066549 8.895482 5.958047 2.653109 3.007315 0.000000 5.287857 10.847289 6.373596 4.248365 1.357507 3.471296 0.000000 5.326043 12.856697 4.963923 6.046703 2.191033 4.613744 2.264669 0.000000 3.539949 9.580996 6.735835 2.734440 1.449038 2.511530 2.439072 3.606380 0.000000 4.926787 6.049970 8.691162 1.848086 5.214963 2.858160 5.451787 7.163238 4.196983 0.000000 3.350099 8.529087 6.779901 1.767122 2.486199 1.268829 3.057684 4.505186 1.531549 2.782688 0.000000 6.201207 4.547022 10.180539 2.739694 6.515609 4.355252 6.691448 8.534475 5.408380 1.502972 4.132734 0.000000 6.425978 4.018292 10.888032 3.530062 7.346437 5.200362 7.710841 9.430031 6.092765 2.520994 4.930774 1.398101 0.000000 7.423057 4.018406 11.021968 3.525630 7.167638 5.213350 7.095182 9.117627 6.195514 2.521338 4.970886 1.398041 2.405334 0.000000 2.748566 10.257331 4.557469 3.989238 2.928310 1.402047 3.488157 3.922747 2.973142 4.209884 2.354976 5.711793 6.501995 6.569567 0.000000 7.771492 2.726473 12.272717 4.717545 8.607893 6.563066 8.911844 10.717584 7.340271 3.805655 6.242334 2.428727 1.391826 2.787083 7.880773 0.000000 8.620441 2.726453 12.392779 4.714033 8.454498 6.573507 8.380516 10.441542 7.426275 3.805956 6.274245 2.428726 2.787008 1.391956 7.937143 2.423888 0.000000 4.188523 12.027273 5.083083 5.152272 1.353729 3.829430 2.215661 1.317772 2.537478 6.343558 3.583449 7.706454 8.474407 8.431533 3.253383 9.774244 9.736709 0.000000 1.762489 10.991886 4.010202 4.785408 3.473195 2.462393 4.373113 4.224884 3.446686 5.055326 3.174752 6.510811 7.068117 7.539278 1.403117 8.458969 8.859536 3.381643 0.000000 4.034079 11.052383 4.017044 4.928913 3.338134 2.422807 3.435957 3.665741 3.864373 5.056330 3.359208 6.536162 7.490796 7.188046 1.401877 8.835053 8.578006 3.483693 2.398219 0.000000 8.758481 1.758133 12.954221 5.195399 9.089207 7.138820 9.195731 11.163564 7.917892 4.291837 6.805153 2.788893 2.399195 2.399249 8.499565 1.391775 1.391664 10.332798 9.251606 9.302705 0.000000 2.711940 12.342043 2.718780 6.147376 4.236685 3.735638 5.054841 4.290805 4.551478 6.390829 4.481688 7.854998 8.416717 8.854718 2.442076 9.806453 10.187850 3.714819 1.391733 2.784938 10.601118 0.000000 4.538639 12.395290 2.730028 6.252374 4.106586 3.702820 4.242937 3.713695 4.863054 6.388998 4.605032 7.874176 8.776481 8.552614 2.433549 10.134427 9.939839 3.787836 2.776454 1.386873 10.644736 2.419432 0.000000 4.005565 12.980825 1.755410 6.760786 4.493464 4.202683 4.980784 4.029738 5.142030 6.951569 5.050009 8.446070 9.176877 9.292873 2.802127 10.562341 10.664202 3.888499 2.394324 2.398641 11.226420 1.388685 1.392387 0.000000 5.835859 12.138230 5.791225 5.526437 2.088505 4.365290 1.322292 1.363190 3.479442 6.632107 4.182182 7.928891 8.955675 8.331192 3.979834 10.184273 9.635295 2.095807 4.693253 3.583951 10.476455 5.018521 3.968648 4.677116 0.000000 4.464220 9.259304 7.770183 2.660534 2.076923 3.349341 2.727517 4.170668 1.091722 4.402538 2.163677 5.393114 6.053451 6.055886 4.007410 7.183523 7.185336 3.222978 4.530545 4.822767 7.675100 5.634951 5.858975 6.201785 3.866866 0.000000 2.859115 9.963471 6.590051 3.295121 2.068303 2.933861 3.319513 3.921107 1.092127 4.652777 2.143232 5.843058 6.315918 6.797513 3.175984 7.577618 7.986360 2.654962 3.183853 4.261076 8.316763 4.239984 5.091616 5.072591 4.144057 1.770396 0.000000 4.198019 6.546036 8.211346 2.406605 5.339005 2.691508 5.783707 7.222012 4.294348 1.089797 2.873380 2.167338 2.695713 3.394514 3.888022 4.067402 4.564399 6.313411 4.498021 4.887691 4.816424 5.814925 6.123299 6.505842 6.879754 4.691667 4.524280 0.000000 5.270076 6.544621 8.341913 2.406733 5.162386 2.711814 5.177933 6.925487 4.406038 1.089455 2.927936 2.165836 3.391788 2.696046 3.971836 4.561823 4.067345 6.275483 5.029468 4.542617 4.814970 6.275076 5.886788 6.626228 6.281919 4.699812 5.015060 1.765135 0.000000 5.717136 4.869304 10.450618 3.589885 7.170227 5.000021 7.715292 9.240127 5.860660 2.723302 4.763834 2.152137 1.084725 3.390454 6.202545 2.142893 3.871724 8.193536 6.566061 7.320306 3.380873 7.892313 8.534557 8.775817 8.919752 5.920061 5.901800 2.492484 3.711843 0.000000 7.570727 4.869343 10.698329 3.582171 6.839959 5.024289 6.577948 8.663004 6.049801 2.724073 4.837741 2.152189 3.390527 1.084720 6.328476 3.871793 2.142952 8.114373 7.442519 6.757522 3.380858 8.705424 8.119335 8.991114 7.765952 5.924515 6.789385 3.715427 2.495012 4.289966 0.000000 8.172202 2.861035 12.896257 5.506935 9.340095 7.316547 9.747689 11.468990 8.012645 4.677058 6.984796 3.411991 2.157249 3.869402 8.589105 1.082352 3.401338 10.458141 9.033211 9.623628 2.149151 10.364184 10.886460 11.211740 11.016604 7.854773 8.129946 4.768939 5.504638 2.477955 4.954100 0.000000 9.560869 2.861135 13.097808 5.501332 9.088456 7.332983 8.874216 11.008851 8.151383 4.677406 7.034987 3.411929 3.869318 2.157271 8.680368 3.401380 1.082341 10.395710 9.688859 9.202779 2.149095 10.995909 10.564106 11.381026 10.104648 7.857337 8.794854 5.507691 4.769617 4.954021 2.477860 4.289706 0.000000 3.679800 12.355114 4.878268 5.520440 2.141128 4.151804 3.242097 2.146416 2.873540 6.677863 3.942892 8.040396 8.660889 8.903354 3.467767 9.977435 10.190136 1.078953 3.147208 3.929015 10.663148 3.344265 4.075874 3.797915 3.154161 3.617949 2.552634 6.492264 6.732776 8.249477 8.697772 10.572771 10.925624 0.000000 4.884239 10.694513 4.877897 4.806600 3.551998 2.617339 3.254877 3.958718 4.095543 4.868098 3.457965 6.275581 7.375592 6.731312 2.136618 8.660435 8.114583 3.953518 3.374779 1.082586 8.970851 3.867461 2.148057 3.385030 3.493962 4.901167 4.723196 4.910143 4.176728 7.363362 6.165394 9.530166 8.638138 4.607292 0.000000 2.835643 12.963918 2.865120 6.867741 4.979582 4.609248 5.924593 4.957952 5.209771 7.133142 5.259221 8.553170 8.979308 9.637050 3.417936 10.355956 10.935613 4.320444 2.149964 3.866159 11.245681 1.081252 3.402049 2.153546 5.848987 6.263631 4.699568 6.462852 7.125147 8.350809 9.569673 10.825780 11.791408 3.708129 4.948665 0.000000 5.620267 13.068521 2.869402 7.043132 4.780456 4.570953 4.657099 4.036536 5.689703 7.143047 5.451995 8.597992 9.584539 9.154027 3.413186 10.915911 10.537142 4.424555 3.858203 2.149341 11.332985 3.397012 1.081821 2.149535 4.172084 6.620673 6.017000 6.962808 6.524165 9.418064 8.620689 11.714011 11.083140 4.828346 2.484543 4.293238 0.000000 6.837271 12.657014 6.221643 6.271815 3.129140 5.152516 2.100816 2.153675 4.464483 7.290624 5.039986 8.541243 9.654773 8.800017 4.776831 10.844328 10.084722 3.136356 5.585218 4.131642 11.024759 5.816113 4.404316 5.267199 1.079114 4.758746 5.196067 7.620532 6.822834 9.705399 8.127899 11.726547 10.458045 4.165784 3.838405 6.676711 4.347494 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852681 0.0618583 0.0584524 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449073525 -2653.77449073496 0.000000000289 -2653.77449073 2 2.646269499598e+03 -1.146101044053e+04 3.560831005681e+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 4.0919 303.00 0.0848 0.000 105 106 0.67060 105 110 -0.11195 105 111 0.10795 -2653.62411657 2 Singlet-A 4.5812 270.64 0.0176 0.000 102 106 0.19564 102 109 0.10597 102 111 -0.10575 105 107 -0.10917 105 108 0.61033 105 109 0.16142 3 Singlet-A 4.7892 258.88 0.0364 0.000 103 107 -0.10448 105 107 0.67863 105 108 0.10891 4 Singlet-A 4.9288 251.55 0.1051 0.000 101 107 0.22565 103 107 -0.12863 104 106 0.43521 104 108 0.14832 104 109 -0.20489 105 109 0.33882 105 110 0.15098 5 Singlet-A 4.9718 249.37 0.1288 0.000 101 107 -0.11671 103 106 -0.36917 104 109 0.11641 105 110 0.53680 6 Singlet-A 5.0353 246.23 0.0136 0.000 104 106 -0.37290 105 108 -0.18721 105 109 0.53240 7 Singlet-A 5.1209 242.12 0.0206 0.000 103 106 -0.18976 105 110 -0.18243 105 112 0.59326 105 113 -0.17219 8 Singlet-A 5.1608 240.24 0.2424 0.000 103 106 0.42621 105 109 -0.10921 105 110 0.26921 105 111 0.31924 105 112 0.24608 105 113 -0.17811 9 Singlet-A 5.1914 238.83 0.0394 0.000 103 106 0.13898 103 107 0.44297 104 106 0.30708 104 107 -0.19034 104 108 -0.12433 104 109 0.23616 105 109 0.10173 105 111 0.15085 10 Singlet-A 5.2434 236.46 0.0288 0.000 101 107 -0.27552 103 106 0.15434 103 107 -0.31388 104 106 0.18418 104 107 0.23844 104 108 -0.14635 104 109 0.35658 104 110 -0.11372 PT46026.300S Fri Jul 23 23:25:22 2021 GINC-DEPAZ19 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7744907 RMSD=1.034e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.3076919912 -1.0924432676 2.8027187867 0 -8.2631240412 0.5100854615 -1.0259093939 0 6.005171794 -2.6537559336 0.6033154463 0 -1.5213225867 1.2747399201 0.0922268804 0 2.3232647994 2.0029763989 0.2592929766 0 0.5359779625 -0.3915228541 -0.0811833869 0 2.4261095431 2.3549371692 -1.0477537196 0 4.4758502098 2.0083506631 -0.149328753 0 1.0250329064 1.8725805134 0.889612965 0 -2.29505888 -0.308341949 -0.4650948481 0 0.1637116712 0.7711133356 0.2646820221 0 -3.7783796897 -0.1119284095 -0.6068911088 0 -4.6345044559 -0.3451452727 0.473547177 0 -4.3278666933 0.3218066783 -1.8170384007 0 1.8353895159 -0.8807283093 0.1136061353 0 -6.0084733427 -0.15780791 0.3539897041 0 -5.6995303653 0.5149376541 -1.9540836015 0 3.5587718698 1.7986493434 0.7734470763 0 2.3130057034 -1.2883611922 1.3683797364 0 2.6754586282 -1.0715123868 -0.9923525361 0 -6.5287719665 0.272275245 -0.8631199633 0 3.5813581355 -1.838900585 1.5268418864 0 3.949997391 -1.6000732925 -0.852384135 0 4.3950874907 -1.9814773092 0.4106153148 0 3.7338973273 2.3434145602 -1.2427298064 0 0.5062357544 2.8313143636 0.8301441415 0 1.1812974141 1.6315106706 1.9432766704 0 -2.0447643452 -1.0670425223 0.2761091393 0 -1.8218462448 -0.5839153644 -1.4069234921 0 -4.2244603748 -0.6784864855 1.4208464669 0 -3.6777312015 0.5113085674 -2.6644052884 0 -6.6689717769 -0.3441658803 1.1909476466 0 -6.1220259529 0.8469851953 -2.8936068651 0 3.725727551 1.4915327526 1.7942036206 0 2.3133394178 -0.7657828307 -1.9656932843 0 3.92513567 -2.1421494 2.5061085333 0 4.5969065963 -1.7113360107 -1.7123055033 0 4.1669073214 2.5871930851 -2.2006241021 Gaussian 16 23-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 CONF67 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 2600.1833673522 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 -0.0479228353 0.000000 10.432019 0.000000 5.416769 14.705391 0.000000 4.577515 6.876541 8.505434 0.000000 4.133041 10.768106 5.946423 3.916515 0.000000 3.066549 8.895482 5.958047 2.653109 3.007315 0.000000 5.287857 10.847289 6.373596 4.248365 1.357507 3.471296 0.000000 5.326043 12.856697 4.963923 6.046703 2.191033 4.613744 2.264669 0.000000 3.539949 9.580996 6.735835 2.734440 1.449038 2.511530 2.439072 3.606380 0.000000 4.926787 6.049970 8.691162 1.848086 5.214963 2.858160 5.451787 7.163238 4.196983 0.000000 3.350099 8.529087 6.779901 1.767122 2.486199 1.268829 3.057684 4.505186 1.531549 2.782688 0.000000 6.201207 4.547022 10.180539 2.739694 6.515609 4.355252 6.691448 8.534475 5.408380 1.502972 4.132734 0.000000 6.425978 4.018292 10.888032 3.530062 7.346437 5.200362 7.710841 9.430031 6.092765 2.520994 4.930774 1.398101 0.000000 7.423057 4.018406 11.021968 3.525630 7.167638 5.213350 7.095182 9.117627 6.195514 2.521338 4.970886 1.398041 2.405334 0.000000 2.748566 10.257331 4.557469 3.989238 2.928310 1.402047 3.488157 3.922747 2.973142 4.209884 2.354976 5.711793 6.501995 6.569567 0.000000 7.771492 2.726473 12.272717 4.717545 8.607893 6.563066 8.911844 10.717584 7.340271 3.805655 6.242334 2.428727 1.391826 2.787083 7.880773 0.000000 8.620441 2.726453 12.392779 4.714033 8.454498 6.573507 8.380516 10.441542 7.426275 3.805956 6.274245 2.428726 2.787008 1.391956 7.937143 2.423888 0.000000 4.188523 12.027273 5.083083 5.152272 1.353729 3.829430 2.215661 1.317772 2.537478 6.343558 3.583449 7.706454 8.474407 8.431533 3.253383 9.774244 9.736709 0.000000 1.762489 10.991886 4.010202 4.785408 3.473195 2.462393 4.373113 4.224884 3.446686 5.055326 3.174752 6.510811 7.068117 7.539278 1.403117 8.458969 8.859536 3.381643 0.000000 4.034079 11.052383 4.017044 4.928913 3.338134 2.422807 3.435957 3.665741 3.864373 5.056330 3.359208 6.536162 7.490796 7.188046 1.401877 8.835053 8.578006 3.483693 2.398219 0.000000 8.758481 1.758133 12.954221 5.195399 9.089207 7.138820 9.195731 11.163564 7.917892 4.291837 6.805153 2.788893 2.399195 2.399249 8.499565 1.391775 1.391664 10.332798 9.251606 9.302705 0.000000 2.711940 12.342043 2.718780 6.147376 4.236685 3.735638 5.054841 4.290805 4.551478 6.390829 4.481688 7.854998 8.416717 8.854718 2.442076 9.806453 10.187850 3.714819 1.391733 2.784938 10.601118 0.000000 4.538639 12.395290 2.730028 6.252374 4.106586 3.702820 4.242937 3.713695 4.863054 6.388998 4.605032 7.874176 8.776481 8.552614 2.433549 10.134427 9.939839 3.787836 2.776454 1.386873 10.644736 2.419432 0.000000 4.005565 12.980825 1.755410 6.760786 4.493464 4.202683 4.980784 4.029738 5.142030 6.951569 5.050009 8.446070 9.176877 9.292873 2.802127 10.562341 10.664202 3.888499 2.394324 2.398641 11.226420 1.388685 1.392387 0.000000 5.835859 12.138230 5.791225 5.526437 2.088505 4.365290 1.322292 1.363190 3.479442 6.632107 4.182182 7.928891 8.955675 8.331192 3.979834 10.184273 9.635295 2.095807 4.693253 3.583951 10.476455 5.018521 3.968648 4.677116 0.000000 4.464220 9.259304 7.770183 2.660534 2.076923 3.349341 2.727517 4.170668 1.091722 4.402538 2.163677 5.393114 6.053451 6.055886 4.007410 7.183523 7.185336 3.222978 4.530545 4.822767 7.675100 5.634951 5.858975 6.201785 3.866866 0.000000 2.859115 9.963471 6.590051 3.295121 2.068303 2.933861 3.319513 3.921107 1.092127 4.652777 2.143232 5.843058 6.315918 6.797513 3.175984 7.577618 7.986360 2.654962 3.183853 4.261076 8.316763 4.239984 5.091616 5.072591 4.144057 1.770396 0.000000 4.198019 6.546036 8.211346 2.406605 5.339005 2.691508 5.783707 7.222012 4.294348 1.089797 2.873380 2.167338 2.695713 3.394514 3.888022 4.067402 4.564399 6.313411 4.498021 4.887691 4.816424 5.814925 6.123299 6.505842 6.879754 4.691667 4.524280 0.000000 5.270076 6.544621 8.341913 2.406733 5.162386 2.711814 5.177933 6.925487 4.406038 1.089455 2.927936 2.165836 3.391788 2.696046 3.971836 4.561823 4.067345 6.275483 5.029468 4.542617 4.814970 6.275076 5.886788 6.626228 6.281919 4.699812 5.015060 1.765135 0.000000 5.717136 4.869304 10.450618 3.589885 7.170227 5.000021 7.715292 9.240127 5.860660 2.723302 4.763834 2.152137 1.084725 3.390454 6.202545 2.142893 3.871724 8.193536 6.566061 7.320306 3.380873 7.892313 8.534557 8.775817 8.919752 5.920061 5.901800 2.492484 3.711843 0.000000 7.570727 4.869343 10.698329 3.582171 6.839959 5.024289 6.577948 8.663004 6.049801 2.724073 4.837741 2.152189 3.390527 1.084720 6.328476 3.871793 2.142952 8.114373 7.442519 6.757522 3.380858 8.705424 8.119335 8.991114 7.765952 5.924515 6.789385 3.715427 2.495012 4.289966 0.000000 8.172202 2.861035 12.896257 5.506935 9.340095 7.316547 9.747689 11.468990 8.012645 4.677058 6.984796 3.411991 2.157249 3.869402 8.589105 1.082352 3.401338 10.458141 9.033211 9.623628 2.149151 10.364184 10.886460 11.211740 11.016604 7.854773 8.129946 4.768939 5.504638 2.477955 4.954100 0.000000 9.560869 2.861135 13.097808 5.501332 9.088456 7.332983 8.874216 11.008851 8.151383 4.677406 7.034987 3.411929 3.869318 2.157271 8.680368 3.401380 1.082341 10.395710 9.688859 9.202779 2.149095 10.995909 10.564106 11.381026 10.104648 7.857337 8.794854 5.507691 4.769617 4.954021 2.477860 4.289706 0.000000 3.679800 12.355114 4.878268 5.520440 2.141128 4.151804 3.242097 2.146416 2.873540 6.677863 3.942892 8.040396 8.660889 8.903354 3.467767 9.977435 10.190136 1.078953 3.147208 3.929015 10.663148 3.344265 4.075874 3.797915 3.154161 3.617949 2.552634 6.492264 6.732776 8.249477 8.697772 10.572771 10.925624 0.000000 4.884239 10.694513 4.877897 4.806600 3.551998 2.617339 3.254877 3.958718 4.095543 4.868098 3.457965 6.275581 7.375592 6.731312 2.136618 8.660435 8.114583 3.953518 3.374779 1.082586 8.970851 3.867461 2.148057 3.385030 3.493962 4.901167 4.723196 4.910143 4.176728 7.363362 6.165394 9.530166 8.638138 4.607292 0.000000 2.835643 12.963918 2.865120 6.867741 4.979582 4.609248 5.924593 4.957952 5.209771 7.133142 5.259221 8.553170 8.979308 9.637050 3.417936 10.355956 10.935613 4.320444 2.149964 3.866159 11.245681 1.081252 3.402049 2.153546 5.848987 6.263631 4.699568 6.462852 7.125147 8.350809 9.569673 10.825780 11.791408 3.708129 4.948665 0.000000 5.620267 13.068521 2.869402 7.043132 4.780456 4.570953 4.657099 4.036536 5.689703 7.143047 5.451995 8.597992 9.584539 9.154027 3.413186 10.915911 10.537142 4.424555 3.858203 2.149341 11.332985 3.397012 1.081821 2.149535 4.172084 6.620673 6.017000 6.962808 6.524165 9.418064 8.620689 11.714011 11.083140 4.828346 2.484543 4.293238 0.000000 6.837271 12.657014 6.221643 6.271815 3.129140 5.152516 2.100816 2.153675 4.464483 7.290624 5.039986 8.541243 9.654773 8.800017 4.776831 10.844328 10.084722 3.136356 5.585218 4.131642 11.024759 5.816113 4.404316 5.267199 1.079114 4.758746 5.196067 7.620532 6.822834 9.705399 8.127899 11.726547 10.458045 4.165784 3.838405 6.676711 4.347494 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852681 0.0618583 0.0584524 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= 1.11D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.86D-07 NBFU= 1119 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= 1205 1205 1205 1205 1205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77834890951 -2653.85855501443 -0.080206104923 -2653.85811147335 0.000443541083 -2653.85918134786 -0.001069874514 -2653.85922422358 -0.000042875719 -2653.85923474177 -0.000010518189 -2653.85923659222 -0.000001850447 -2653.85923668954 -0.000000097325 -2653.85923671877 -0.000000029223 -2653.85923672064 -0.000000001874 -2653.85923672100 -0.000000000357 -2653.85923672082 0.000000000173 -2653.85923672072 0.000000000105 -2653.85923672 13 2.645893394334e+03 -1.146122763572e+04 3.561339560150e+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. PT44809.900S Sat Jul 24 00:12:49 2021 GINC-DEPAZ19 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8592367 RMSD=3.913e-09 Dipole=-0.5820785,0.050108,0.227174 Quadrupole=-16.0175686,1.3430204,14.6745481,1.6239441,-1.9195978,2.2884275 PG=C01 [X(C17H13Cl3N4S1)] 0 1.3076919912 -1.0924432676 2.8027187867 0 -8.2631240412 0.5100854615 -1.0259093939 0 6.005171794 -2.6537559336 0.6033154463 0 -1.5213225867 1.2747399201 0.0922268804 0 2.3232647994 2.0029763989 0.2592929766 0 0.5359779625 -0.3915228541 -0.0811833869 0 2.4261095431 2.3549371692 -1.0477537196 0 4.4758502098 2.0083506631 -0.149328753 0 1.0250329064 1.8725805134 0.889612965 0 -2.29505888 -0.308341949 -0.4650948481 0 0.1637116712 0.7711133356 0.2646820221 0 -3.7783796897 -0.1119284095 -0.6068911088 0 -4.6345044559 -0.3451452727 0.473547177 0 -4.3278666933 0.3218066783 -1.8170384007 0 1.8353895159 -0.8807283093 0.1136061353 0 -6.0084733427 -0.15780791 0.3539897041 0 -5.6995303653 0.5149376541 -1.9540836015 0 3.5587718698 1.7986493434 0.7734470763 0 2.3130057034 -1.2883611922 1.3683797364 0 2.6754586282 -1.0715123868 -0.9923525361 0 -6.5287719665 0.272275245 -0.8631199633 0 3.5813581355 -1.838900585 1.5268418864 0 3.949997391 -1.6000732925 -0.852384135 0 4.3950874907 -1.9814773092 0.4106153148 0 3.7338973273 2.3434145602 -1.2427298064 0 0.5062357544 2.8313143636 0.8301441415 0 1.1812974141 1.6315106706 1.9432766704 0 -2.0447643452 -1.0670425223 0.2761091393 0 -1.8218462448 -0.5839153644 -1.4069234921 0 -4.2244603748 -0.6784864855 1.4208464669 0 -3.6777312015 0.5113085674 -2.6644052884 0 -6.6689717769 -0.3441658803 1.1909476466 0 -6.1220259529 0.8469851953 -2.8936068651 0 3.725727551 1.4915327526 1.7942036206 0 2.3133394178 -0.7657828307 -1.9656932843 0 3.92513567 -2.1421494 2.5061085333 0 4.5969065963 -1.7113360107 -1.7123055033 0 4.1669073214 2.5871930851 -2.2006241021