Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization imibenconazole_trans CONF70 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-2568291/Gau-31095.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568291/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF70/ #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 CONF70 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 1.7314 1.7264 1.7249 1.819 1.7464 1.3354 1.4332 1.3429 1.2603 1.3888 1.3104 1.3054 1.3504 1.5187 1.0916 1.0916 1.4977 1.0897 1.0892 1.3904 1.3902 1.3849 1.0831 1.3849 1.0831 1.3951 1.394 1.3859 1.081 1.3859 1.0811 1.0794 1.3852 1.381 1.0812 1.383 1.0808 1.3862 1.0807 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 38 101.0696 120.4897 109.804 129.6859 124.4624 102.5143 102.7055 112.8024 109.1469 108.7235 110.0095 108.5237 107.4853 108.0224 108.3136 108.442 112.1726 112.1049 107.6648 120.6861 111.6252 127.6634 120.6722 120.6681 118.6479 121.034 119.7535 119.2125 121.0463 119.7359 119.2174 122.3209 119.8779 117.6092 119.2751 120.49 120.2348 119.2676 120.4919 120.2405 110.0557 123.178 126.7653 119.6662 118.5966 121.7348 121.4182 118.4285 120.1477 119.6407 119.633 120.7262 119.1147 120.1509 120.7331 119.5754 120.2008 120.2237 119.4645 120.0065 120.5282 114.9189 121.8329 123.2465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 176.37 54.6527 -61.9187 5.6833 -172.6222 -178.6884 -0.1786 63.5257 -59.0823 -176.0512 -114.6522 122.7398 5.7709 0.3754 -179.2894 178.7067 -0.9582 -175.1805 2.8295 75.5742 -109.5839 -0.0696 -179.6141 -0.3843 179.2656 0.2877 179.825 -143.1059 38.7349 -20.982 160.8588 96.3566 -81.8025 87.5396 -91.191 -153.1587 28.1108 -31.8802 149.3893 -179.3343 0.7927 -0.5785 179.5485 179.4022 -0.8365 0.6464 -179.5923 0.2142 -179.7093 -179.9122 0.1644 -0.3483 179.579 179.8892 -0.1836 -5.0875 175.4837 179.9594 0.5307 -176.6092 4.2492 -1.5277 179.3308 -179.8107 0.0962 0.113 -179.9801 179.8768 -0.0301 -0.0506 -179.9576 -178.8638 0.7236 0.5709 -179.8418 1.4073 -178.6642 -179.4657 0.4628 179.6105 -0.7172 0.0257 179.698 179.4186 -0.2519 -0.5099 179.8196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2627.8621353604 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= 1.35D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.74D-07 NBFU= 657 Berny optimization. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00237 0.00301 0.00805 0.01425 0.01640 0.01859 0.02007 0.02125 0.02227 0.02246 0.02250 0.02256 0.02268 0.02272 0.02276 0.02279 0.02282 0.02283 0.02287 0.02297 0.02306 0.02310 0.02324 0.02382 0.02567 0.02657 0.02707 0.03849 0.05381 0.06228 0.06515 0.06854 0.07117 0.08168 0.10251 0.11147 0.13549 0.13867 0.15787 0.15968 0.15983 0.15994 0.16000 0.16002 0.16002 0.16010 0.16022 0.18269 0.22003 0.22004 0.22377 0.23052 0.23255 0.23470 0.23809 0.24189 0.24407 0.24590 0.24960 0.24991 0.25000 0.25027 0.25307 0.25453 0.27829 0.29568 0.30429 0.31111 0.32037 0.32629 0.32931 0.33176 0.34607 0.34754 0.34892 0.34975 0.35548 0.35622 0.35659 0.35865 0.35872 0.35899 0.35915 0.35935 0.36136 0.37046 0.41030 0.43345 0.43375 0.43451 0.44591 0.46154 0.47157 0.47408 0.47794 0.47947 0.48140 0.48324 0.48402 0.49659 0.50845 0.53923 0.56564 0.61160 0.64654 0.68256 0.86550 -3.23127940e-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 3.33065 3.32241 3.31727 3.49236 3.33941 2.56529 2.73829 2.55816 2.39771 2.64944 2.49878 2.49023 2.57604 2.89420 2.06306 2.06382 2.84021 2.05941 2.05877 2.64193 2.64201 2.63041 2.04982 2.63018 2.04983 2.65152 2.64917 2.62987 2.04533 2.63005 2.04535 2.03893 2.62999 2.62081 2.04579 2.62423 2.04327 2.63122 2.04434 2.03923 1.75638 2.10603 1.91314 2.26383 2.15774 1.78711 1.79466 1.97255 1.89977 1.88740 1.92002 1.89161 1.89061 1.90678 1.87038 1.87079 1.96254 1.96079 1.88821 2.11103 1.95104 2.22077 2.10609 2.10557 2.07146 2.11248 2.08842 2.08228 2.11257 2.08825 2.08236 2.14252 2.08666 2.05101 2.07807 2.10912 2.09599 2.07802 2.10926 2.09591 1.92321 2.14541 2.21442 2.09592 2.06136 2.12585 2.12111 2.06056 2.10107 2.08475 2.08466 2.11377 2.07499 2.09882 2.10935 2.08255 2.10426 2.09636 2.08121 2.09170 2.11027 2.00665 2.12442 2.15211 3.09137 0.96064 -1.06295 0.09358 -3.02179 -3.12446 -0.00196 1.09399 -1.04472 -3.09511 -2.02422 2.12026 0.06986 0.00371 -3.12081 3.12395 -0.00057 -3.06370 0.04731 1.31475 -1.91203 -0.00035 -3.13791 -0.00362 3.12006 0.00250 3.13999 -2.41897 0.75088 -0.29160 2.87825 1.77255 -1.34079 1.55951 -1.56954 -2.64939 0.50475 -0.51420 2.63994 -3.13387 0.00811 -0.00458 3.13740 3.13444 -0.00838 0.00514 -3.13768 0.00208 -3.13726 -3.13990 0.00394 -0.00320 3.13606 3.13962 -0.00431 -0.07472 3.07943 -3.13276 0.02139 -3.09891 0.07432 -0.03809 3.13514 -3.13961 -0.00005 -0.00025 3.13931 3.14016 0.00060 0.00089 -3.13867 -3.12440 0.00948 0.00487 3.13876 0.02819 -3.10738 3.13742 0.00186 3.12664 -0.01574 -0.00719 3.13361 3.14037 -0.00043 -0.00722 3.13517 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00008 -0.00002 0.00015 0.00018 0.00019 0.00027 0.00030 0.00031 0.00001 0.00002 -0.00010 -0.00009 -0.00007 -0.00007 0.00004 0.00006 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00006 -0.00006 -0.00008 -0.00008 0.00055 0.00055 0.00056 0.00056 0.00057 0.00057 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00001 0.00003 -0.00004 -0.00008 -0.00002 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00003 0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00005 0.00002 0.00004 0.00002 3.33065 3.32241 3.31726 3.49236 3.33941 2.56529 2.73828 2.55817 2.39771 2.64942 2.49877 2.49023 2.57604 2.89421 2.06306 2.06382 2.84021 2.05942 2.05877 2.64192 2.64202 2.63042 2.04982 2.63018 2.04983 2.65152 2.64917 2.62986 2.04533 2.63007 2.04535 2.03893 2.62999 2.62082 2.04579 2.62424 2.04326 2.63121 2.04434 2.03923 1.75636 2.10601 1.91313 2.26385 2.15776 1.78712 1.79466 1.97257 1.89975 1.88742 1.92000 1.89162 1.89060 1.90676 1.87039 1.87078 1.96255 1.96079 1.88821 2.11101 1.95103 2.22080 2.10610 2.10557 2.07145 2.11248 2.08842 2.08228 2.11257 2.08825 2.08237 2.14254 2.08665 2.05101 2.07807 2.10911 2.09600 2.07802 2.10925 2.09591 1.92321 2.14542 2.21441 2.09589 2.06137 2.12585 2.12111 2.06058 2.10106 2.08475 2.08466 2.11377 2.07499 2.09883 2.10934 2.08256 2.10425 2.09636 2.08121 2.09171 2.11026 2.00664 2.12443 2.15211 3.09136 0.96061 -1.06298 0.09356 -3.02180 -3.12438 -0.00198 1.09414 -1.04454 -3.09492 -2.02395 2.12056 0.07017 0.00372 -3.12080 3.12385 -0.00066 -3.06376 0.04724 1.31479 -1.91197 -0.00033 -3.13790 -0.00362 3.12006 0.00249 3.13998 -2.41900 0.75084 -0.29166 2.87819 1.77247 -1.34087 1.56006 -1.56899 -2.64883 0.50531 -0.51363 2.64051 -3.13388 0.00811 -0.00458 3.13740 3.13444 -0.00838 0.00514 -3.13768 0.00209 -3.13726 -3.13989 0.00394 -0.00319 3.13606 3.13963 -0.00431 -0.07471 3.07948 -3.13278 0.02141 -3.09895 0.07424 -0.03811 3.13508 -3.13962 -0.00005 -0.00025 3.13932 3.14016 0.00059 0.00089 -3.13867 -3.12437 0.00950 0.00487 3.13874 0.02819 -3.10738 3.13745 0.00189 3.12659 -0.01576 -0.00723 3.13360 3.14042 -0.00041 -0.00718 3.13518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001615 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.054788e-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 1.398 1.3981 1.392 1.0847 1.3918 1.0847 1.4031 1.4019 1.3917 1.0823 1.3918 1.0824 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 38 100.633 120.6666 109.6147 129.7077 123.6292 102.3939 102.8267 113.0188 108.8487 108.1398 110.0089 108.3814 108.324 109.2505 107.1648 107.1886 112.4452 112.3447 108.1864 120.953 111.7864 127.2408 120.6701 120.6404 118.6856 121.0363 119.6576 119.3061 121.0414 119.6481 119.3105 122.7574 119.5569 117.5141 119.0645 120.8437 120.0916 119.0615 120.8516 120.0868 110.1918 122.9229 126.877 120.0872 118.107 121.802 121.5309 118.0615 120.3826 119.4473 119.4425 121.11 118.8881 120.2536 120.8568 119.3216 120.5652 120.1123 119.2447 119.8458 120.9095 114.9724 121.7205 123.3067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 177.1226 55.0406 -60.9025 5.3616 -173.1358 -179.0183 -0.1124 62.6809 -59.8579 -177.3367 -115.9794 121.4818 4.003 0.2125 -178.8093 178.9892 -0.0326 -175.5368 2.7105 75.3299 -109.5513 -0.02 -179.7891 -0.2073 178.7662 0.1433 179.9083 -138.5965 43.0222 -16.7073 164.9114 101.5597 -76.8217 89.3534 -89.928 -151.7988 28.9198 -29.4613 151.2573 -179.5575 0.4647 -0.2623 179.7599 179.5902 -0.4803 0.2948 -179.7757 0.1192 -179.7519 -179.903 0.2259 -0.1831 179.6828 179.8871 -0.247 -4.2813 176.4382 -179.494 1.2255 -177.5544 4.258 -2.1823 179.6301 -179.8866 -0.0028 -0.0145 179.8693 179.9182 0.0343 0.0512 -179.8327 -179.0149 0.5432 0.2793 179.8375 1.6151 -178.0397 179.7611 0.1063 179.1432 -0.9021 -0.4122 179.5425 179.9299 -0.0246 -0.4137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486326051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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10.844389 3.136351 5.585370 4.131752 11.024265 5.816328 4.404496 5.267418 1.079114 4.758758 5.196040 7.620591 6.822508 8.126405 9.706083 10.456647 11.726903 4.165783 3.838426 6.676947 4.347659 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852480 0.0618584 0.0584516 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 2586.3580356663 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 -0.0462576555 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2614.3296058084 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 -0.0503016238 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2606.2344380970 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 -0.0483919719 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2594.8708262527 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 -0.0471550604 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2599.5935292988 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 -0.0478271119 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2601.0455549995 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 -0.0479332970 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.5389556666 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 -0.0480774613 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2599.9508972620 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 -0.0478983230 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.0767461112 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 -0.0479110224 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.2354324339 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 -0.0479292422 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.2208916934 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 -0.0479279020 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1904731586 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 -0.0479246505 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1811158810 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 -0.0479225053 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1700538419 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 -0.0479214790 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1693895681 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 -0.0479213267 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 -2653.14386612966 -2653.30877088829 -0.164904758637 -2653.68035866327 -0.371587774973 -2653.73348757191 -0.053128908648 -2653.76905646107 -0.035568889151 -2653.77008365816 -0.001027197093 -2653.77034364392 -0.000259985762 -2653.77037075576 -0.000027111838 -2653.77037392762 -0.000003171865 -2653.77037430378 -0.000000376162 -2653.77037435413 -0.000000050344 -2653.77037435710 -0.000000002967 -2653.77037435765 -0.000000000558 -2653.77037435753 0.000000000125 -2653.77037435774 -0.000000000211 -2653.77037435781 -0.000000000067 -2653.77037435787 -0.000000000058 -2653.77037436 17 2.647029065625e+03 -1.151702881392e+04 3.588415871182e+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. -5.99329115e-01 -7.48586324e-02 2.95217885e-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 -0.007030174 -0.003552915 0.012471378 -0.014633819 0.001561600 0.000115848 0.013489901 -0.005109928 -0.000721563 -0.005162552 0.008077500 0.004686937 -0.005465312 -0.003910832 0.009203564 -0.002948432 -0.005068231 -0.007131116 -0.010742893 0.008777121 -0.012281003 0.015205534 -0.000224654 -0.000922650 -0.004931313 0.000629491 0.006882944 -0.001262313 -0.005646677 -0.003805290 -0.001116217 0.003235083 0.003062088 0.002416395 -0.001185375 -0.000830010 0.002103952 0.002409851 -0.004193835 0.001598390 -0.003505685 0.003611853 0.001462244 0.000046818 -0.001612709 -0.001377386 0.003473202 -0.004079884 -0.001958768 -0.002912225 0.004278525 0.002287927 -0.008220368 0.014701336 0.003838858 -0.000377950 -0.003827535 -0.000666812 0.001388380 -0.005178341 0.006216690 -0.000640003 -0.000026776 0.001980885 -0.003040297 0.004046781 0.001788016 0.001761781 -0.005018513 -0.005978754 0.002135501 0.000345588 0.009470390 0.008547170 -0.012795808 -0.000213722 0.000750259 -0.000472480 0.000734594 -0.000900430 0.000234400 0.000597725 0.000013400 0.000795926 0.000765619 0.000839781 -0.000337512 0.000844758 0.000485452 -0.000779012 0.000726620 -0.000684913 0.000809998 -0.000965286 0.000495530 -0.000564156 -0.001036305 -0.000317812 0.000524866 -0.000604042 -0.000146575 -0.000249936 -0.000686415 0.000839463 -0.000308836 0.000213364 -0.000242773 0.000442777 0.000973694 0.000071534 -0.000567507 0.000064956 0.000148725 -0.000510336 0.015205534 0.004818556 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77448829029 -2653.77449071325 -0.000002422955 -2653.77449071525 -0.000000002002 -2653.77449073754 -0.000000022290 -2653.77449073861 -0.000000001070 -2653.77449073892 -0.000000000315 -2653.77449073889 0.000000000031 -2653.77449073909 -0.000000000196 -2653.77449073927 -0.000000000185 -2653.77449074 9 2.646269602336e+03 -1.146098248258e+04 3.560816921264e+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) PT144913S Fri Jul 23 20:49:54 2021 -5.28157174e-01 -1.28927173e-01 2.80179806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7744907 4.699E-9 4.054E-6 -16.3373926,1.4246572,14.9127354,1.0994571,-0.2339518,-2.8494684 C01 [X(C17H13Cl3N4S1)] -0.5487951 -0.0618643 0.2628112 -0.000000488 0.000000846 -0.000003363 0.000000455 -0.000000015 -0.000000001 -0.000003862 0.000002856 0.000000925 0.000007161 0.000000320 0.000001685 -0.000003438 0.000008430 0.000012917 -0.000004509 -0.000012286 -0.000014189 -0.000000955 0.000000020 -0.000003517 0.000007421 -0.000006501 0.000000488 -0.000000395 -0.000005299 -0.000001657 -0.000001203 -0.000004042 -0.000000179 -0.000008452 0.000014202 0.000006982 0.000003693 0.000002060 0.000000344 0.000001237 -0.000000011 -0.000002172 -0.000002036 -0.000000278 0.000003068 0.000004852 -0.000004770 0.000010054 -0.000000450 0.000000454 -0.000000160 0.000002320 -0.000001610 0.000000899 0.000001701 -0.000007516 -0.000000692 -0.000001142 -0.000002086 0.000001118 -0.000005221 0.000007048 -0.000000348 -0.000005347 0.000001817 -0.000001817 -0.000002750 0.000000201 0.000001492 0.000002521 -0.000000179 0.000000019 0.000011094 -0.000003487 -0.000005247 -0.000005308 0.000006259 -0.000000893 -0.000001016 0.000000033 -0.000002234 -0.000000629 0.000001230 0.000002450 0.000000033 -0.000001682 -0.000002576 0.000002066 0.000002512 -0.000000131 0.000000124 0.000000959 -0.000000167 0.000000372 -0.000000938 -0.000000333 0.000000543 0.000000977 -0.000000395 0.000000253 -0.000000686 0.000000001 0.000001580 0.000002100 0.000000564 0.000000008 -0.000000971 -0.000002026 0.000000111 -0.000001229 -0.000001175 -0.000000724 0.000000781 -0.000001239 0.000000379 0.000000480 0.000001506 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-DEPAZ12 PAULAPLA Optimization imibenconazole_trans CONF70 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 CONF70 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/CONF70/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 1.398 1.3981 1.392 1.0847 1.3918 1.0847 1.4031 1.4019 1.3917 1.0823 1.3918 1.0824 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 38 100.633 120.6666 109.6147 129.7077 123.6292 102.3939 102.8267 113.0188 108.8487 108.1398 110.0089 108.3814 108.324 109.2505 107.1648 107.1886 112.4452 112.3447 108.1864 120.953 111.7864 127.2408 120.6701 120.6404 118.6856 121.0363 119.6576 119.3061 121.0414 119.6481 119.3105 122.7574 119.5569 117.5141 119.0645 120.8437 120.0916 119.0615 120.8516 120.0868 110.1918 122.9229 126.877 120.0872 118.107 121.802 121.5309 118.0615 120.3826 119.4473 119.4425 121.11 118.8881 120.2536 120.8568 119.3216 120.5652 120.1123 119.2447 119.8458 120.9095 114.9724 121.7205 123.3067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 177.1226 55.0406 -60.9025 5.3616 -173.1358 -179.0183 -0.1124 62.6809 -59.8579 -177.3367 -115.9794 121.4818 4.003 0.2125 -178.8093 178.9892 -0.0326 -175.5368 2.7105 75.3299 -109.5513 -0.02 -179.7891 -0.2073 178.7662 0.1433 179.9083 -138.5965 43.0222 -16.7073 164.9114 101.5597 -76.8217 89.3534 -89.928 -151.7988 28.9198 -29.4613 151.2573 -179.5575 0.4647 -0.2623 179.7599 179.5902 -0.4803 0.2948 -179.7757 0.1192 -179.7519 -179.903 0.2259 -0.1831 179.6828 179.8871 -0.247 -4.2813 176.4382 -179.494 1.2255 -177.5544 4.258 -2.1823 179.6301 -179.8866 -0.0028 -0.0145 179.8693 179.9182 0.0343 0.0512 -179.8327 -179.0149 0.5432 0.2793 179.8375 1.6151 -178.0397 179.7611 0.1063 179.1432 -0.9021 -0.4122 179.5425 179.9299 -0.0246 -0.4137 179.6318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00673 0.00918 0.01270 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 0.05112 0.05420 0.05817 0.06076 0.07199 0.07394 0.08541 0.09058 0.10864 0.11212 0.11311 0.11529 0.11594 0.11621 0.11886 0.12137 0.12398 0.12633 0.13011 0.14536 0.15497 0.16010 0.16112 0.16181 0.16947 0.17925 0.17949 0.18213 0.18431 0.18932 0.19366 0.19445 0.19552 0.20307 0.21057 0.23141 0.23556 0.24652 0.25164 0.25538 0.25640 0.25782 0.26816 0.29281 0.31169 0.32603 0.33310 0.33681 0.33835 0.34442 0.34559 0.35361 0.35615 0.35834 0.36023 0.36190 0.36230 0.36425 0.36529 0.37015 0.37109 0.37418 0.38197 0.41231 0.41259 0.42042 0.42096 0.44533 0.45836 0.46308 0.46344 0.46420 0.47840 0.50556 0.50878 0.51012 0.59143 0.60382 0.83003 Angle between quadratic step and forces= 76.21 degrees. 1 2 0.00058144 0.00000019 0.00000012 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 3.33065 3.32241 3.31727 3.49236 3.33941 2.56529 2.73829 2.55816 2.39771 2.64944 2.49878 2.49023 2.57604 2.89420 2.06306 2.06382 2.84021 2.05941 2.05877 2.64193 2.64201 2.63041 2.04982 2.63018 2.04983 2.65152 2.64917 2.62987 2.04533 2.63005 2.04535 2.03893 2.62999 2.62081 2.04579 2.62423 2.04327 2.63122 2.04434 2.03923 1.75638 2.10603 1.91314 2.26383 2.15774 1.78711 1.79466 1.97255 1.89977 1.88740 1.92002 1.89161 1.89061 1.90678 1.87038 1.87079 1.96254 1.96079 1.88821 2.11103 1.95104 2.22077 2.10609 2.10557 2.07146 2.11248 2.08842 2.08228 2.11257 2.08825 2.08236 2.14252 2.08666 2.05101 2.07807 2.10912 2.09599 2.07802 2.10926 2.09591 1.92321 2.14541 2.21442 2.09592 2.06136 2.12585 2.12111 2.06056 2.10107 2.08475 2.08466 2.11377 2.07499 2.09882 2.10935 2.08255 2.10426 2.09636 2.08121 2.09170 2.11027 2.00665 2.12442 2.15211 3.09137 0.96064 -1.06295 0.09358 -3.02179 -3.12446 -0.00196 1.09399 -1.04472 -3.09511 -2.02422 2.12026 0.06986 0.00371 -3.12081 3.12395 -0.00057 -3.06370 0.04731 1.31475 -1.91203 -0.00035 -3.13791 -0.00362 3.12006 0.00250 3.13999 -2.41897 0.75088 -0.29160 2.87825 1.77255 -1.34079 1.55951 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852480 0.0618584 0.0584516 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 -2653.77449073909 -2653.77449073915 -0.000000000060 -2653.77449074 2 2.646269602147e+03 -1.146098248184e+04 3.560816920709e+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 7.34D-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. 66 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 9.58D-11 1.12D-06. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.36D-13 2.72D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 2.25D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 755 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. 439.512 -14.846 218.701 -21.210 -27.450 225.058 574.635 -31.909 349.520 -35.185 -66.281 403.479 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103059S Fri Jul 23 22:37:18 2021 -5.28157106e-01 -1.28926835e-01 2.80179018e-01 4.39511656e+02 -1.48463283e+01 2.18701122e+02 -2.12096785e+01 -2.74498163e+01 2.25057773e+02 -1.9782 -0.9339 -0.0009 0.0005 0.0012 3.0213 10.2645 18.6187 24.5219 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 10.2535 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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 CONF70 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 2600.1693895681 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 -0.0479213267 0.000000 10.432454 0.000000 5.416772 14.705482 0.000000 4.577553 6.876508 8.505468 0.000000 4.133121 10.767969 5.946396 3.916498 0.000000 3.066535 8.895518 5.958041 2.653135 3.007194 0.000000 5.287887 10.846853 6.373590 4.248274 1.357493 3.471122 0.000000 5.326433 12.856560 4.964434 6.046761 2.191019 4.613949 2.264665 0.000000 3.539979 9.581057 6.735796 2.734485 1.449040 2.511471 2.439071 3.606365 0.000000 4.926927 6.049971 8.691199 1.848077 5.214873 2.858196 5.451540 7.163332 4.197008 0.000000 3.350123 8.529093 6.779917 1.767141 2.486153 1.268812 3.057588 4.505314 1.531545 2.782693 0.000000 6.201471 4.547020 10.180594 2.739686 6.515512 4.355293 6.691137 8.534495 5.408435 1.502975 4.132750 0.000000 7.423136 4.018401 11.021966 3.525018 7.166878 5.213216 7.094183 9.117004 6.194902 2.521333 4.970448 1.398047 0.000000 6.426537 4.018296 10.888156 3.530640 7.346968 5.200570 7.711111 9.430603 6.093498 2.520999 4.931240 1.398092 2.405333 0.000000 2.748583 10.257360 4.557487 3.989255 2.928229 1.402021 3.488037 3.923110 2.973101 4.209895 2.354977 5.711814 6.569445 6.502160 0.000000 8.620607 2.726454 12.392792 4.713554 8.453813 6.573402 8.379563 10.440931 7.425765 3.805950 6.273889 2.428727 1.391951 2.787010 7.937045 0.000000 7.772077 2.726470 12.272855 4.717976 8.608329 6.563246 8.911999 10.718045 7.340904 3.805664 6.242712 2.428725 2.787082 1.391833 7.880925 2.423890 0.000000 4.188881 12.027292 5.083386 5.152341 1.353721 3.829592 2.215657 1.317773 2.537457 6.343678 3.583566 7.706547 8.430987 8.475098 3.253673 9.736211 9.774840 0.000000 1.762506 10.992107 4.010199 4.785434 3.473169 2.462370 4.373059 4.225299 3.446649 5.055405 3.174756 6.510950 7.539277 7.068440 1.403123 8.859583 8.459302 3.381989 0.000000 4.034090 11.052273 4.017047 4.928947 3.338016 2.422811 3.435807 3.666115 3.864332 5.056308 3.359225 6.536106 7.187891 7.490809 1.401880 8.577842 8.835042 3.483937 2.398210 0.000000 8.758861 1.758142 12.954291 5.195362 9.089072 7.138847 9.195321 11.163465 7.917943 4.291829 6.805152 2.788882 2.399240 2.399188 8.499583 1.391666 1.391765 10.332828 9.251795 9.302601 0.000000 2.711935 12.342263 2.718788 6.147401 4.236664 3.735622 5.054816 4.291293 4.551431 6.390903 4.481693 7.855127 8.854744 8.416993 2.442095 10.187918 9.806750 3.715179 1.391729 2.784945 10.601302 0.000000 4.538638 12.395211 2.730028 6.252403 4.106483 3.702815 4.242832 3.714143 4.863000 6.388987 4.605042 7.874141 8.552505 8.776495 2.433553 9.939719 10.134426 3.788094 2.776436 1.386872 10.644661 2.419431 0.000000 4.005556 12.980892 1.755424 6.760804 4.493398 4.202664 4.980727 4.030237 5.141968 6.951593 5.050007 8.446111 9.292836 9.177006 2.802131 10.664180 10.562476 3.888810 2.394304 2.398636 11.226471 1.388681 1.392381 0.000000 5.836056 12.137839 5.791467 5.526417 2.088488 4.365320 1.322295 1.363180 3.479436 6.632007 4.182209 7.928694 8.330329 8.956014 3.979959 9.634437 10.184488 2.095800 4.693420 3.584073 10.476111 5.018734 3.968817 4.677321 0.000000 4.464192 9.259380 7.770147 2.660640 2.076954 3.349351 2.727623 4.170537 1.091724 4.402623 2.163726 5.393217 6.055179 6.054347 4.007412 7.184735 7.184298 3.222826 4.530502 4.822795 7.675175 5.634890 5.858972 6.201737 3.866855 0.000000 2.859043 9.963769 6.589847 3.295207 2.068298 2.933713 3.319505 3.921060 1.092126 4.652859 2.143193 5.843245 6.797075 6.316826 3.175809 7.986049 7.578463 2.654907 3.183662 4.260897 8.317023 4.239771 5.091406 5.072363 4.144029 1.770395 0.000000 4.198287 6.546036 8.211556 2.406617 5.339096 2.691687 5.783646 7.222361 4.294510 1.089795 2.873511 2.167328 3.394669 2.695504 3.888199 4.564514 4.067270 6.313766 4.498266 4.887834 4.816413 5.815166 6.123459 6.506040 6.879877 4.691838 4.524478 0.000000 5.270057 6.544627 8.341776 2.406719 5.162109 2.711718 5.177507 6.925417 4.405914 1.089456 2.927819 2.165843 2.696258 3.391627 3.971684 4.067486 4.561710 6.275428 5.029378 4.542437 4.814968 6.274979 5.886616 6.626083 6.281653 4.699802 5.014957 1.765133 0.000000 7.570590 4.869343 10.698254 3.581105 6.838629 5.023995 6.576360 8.661861 6.048622 2.724052 4.836915 2.152190 1.084720 3.390521 6.328218 2.142951 3.871792 8.113296 7.442359 6.757288 3.380854 8.705320 8.119165 8.990988 7.764547 5.923138 6.788400 3.715671 2.495400 0.000000 5.717917 4.869305 10.450798 3.590926 7.171304 5.000381 7.716075 9.241213 5.861977 2.723317 4.764692 2.152131 3.390454 1.084725 6.202840 3.871725 2.142897 8.194765 6.566525 7.320404 3.380864 7.892692 8.534637 8.776019 8.920593 5.921623 5.903319 2.492091 3.711583 4.289961 0.000000 9.560933 2.861131 13.097788 5.500620 9.087408 7.332799 8.872879 11.007860 8.150529 4.677400 7.034422 3.411933 2.157269 3.869318 8.680198 1.082340 3.401378 10.394848 9.688830 9.202565 2.149097 10.995918 10.563948 11.380961 10.103400 7.856309 8.794213 5.507865 4.769830 2.477867 4.954021 0.000000 8.172948 2.861033 12.896438 5.507598 9.340877 7.316807 9.748165 11.469778 8.013632 4.677069 6.985385 3.411987 3.869400 2.157255 8.589334 3.401339 1.082351 10.459083 9.033645 9.623657 2.149144 10.364566 10.886491 11.211928 11.017130 7.855966 8.131180 4.768739 5.504466 4.954097 2.477958 4.289702 0.000000 3.680255 12.355330 4.878590 5.520545 2.141124 4.152004 3.242093 2.146423 2.873511 6.678078 3.943033 8.040623 8.902970 8.661732 3.468095 10.189817 9.978205 1.078954 3.147635 3.929272 10.663357 3.344698 4.076140 3.798257 3.154156 3.617745 2.552557 6.492722 6.732810 8.696873 8.250867 10.924954 10.573904 0.000000 4.884253 10.694268 4.877896 4.806637 3.551840 2.617358 3.254657 3.958974 4.095501 4.868040 3.457985 6.275447 6.731079 7.375498 2.136616 8.114318 8.660299 3.953669 3.374771 1.082585 8.970628 3.867467 2.148056 3.385024 3.493998 4.901224 4.723039 4.910241 4.176526 6.165105 7.363350 8.637827 9.530057 4.607460 0.000000 2.835629 12.964239 2.865133 6.867760 4.979592 4.609226 5.924600 4.958439 5.209728 7.133234 5.259221 8.553346 9.637123 8.979656 3.417952 10.935746 10.356343 4.320804 2.149963 3.866164 11.245949 1.081250 3.402048 2.153548 5.849216 6.263549 4.699367 6.463105 7.125067 9.569601 8.351266 11.791480 10.826270 3.708575 4.948669 0.000000 5.620266 13.068350 2.869394 7.043162 4.780335 4.570953 4.656980 4.036926 5.689645 7.143016 5.452005 8.597910 9.153888 9.584472 3.413188 10.536972 10.915816 4.424750 3.858185 2.149338 11.332832 3.397009 1.081820 2.149529 4.172225 6.620677 6.016791 6.962948 6.523980 8.620520 9.418048 11.082942 11.713929 4.828541 2.484541 4.293235 0.000000 6.837452 12.656450 6.221918 6.271765 3.129121 5.152526 2.100813 2.153669 4.464476 7.290458 5.039993 8.540944 8.799050 9.654973 4.776935 10.083729 10.844389 3.136351 5.585370 4.131752 11.024265 5.816328 4.404496 5.267418 1.079114 4.758758 5.196040 7.620591 6.822508 8.126405 9.706083 10.456647 11.726903 4.165783 3.838426 6.676947 4.347659 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852480 0.0618584 0.0584516 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 -2653.77449073928 -2653.77449074 1 2.646269602163e+03 -1.146098248298e+04 3.560816921838e+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. PT694.400S Fri Jul 23 22:38:02 2021 GINC-DEPAZ12 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_trans CONF70 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7744907 RMSD=4.602e-09 Dipole=-0.5487951,-0.0618642,0.2628104 Quadrupole=-16.3373953,1.4246581,14.9127372,1.0994581,-0.2339488,-2.8494691 PG=C01 [X(C17H13Cl3N4S1)] 0 1.5263557439 -1.8724782798 2.1400009942 0 -8.2667272626 0.4406648443 -0.6133596341 0 6.1753928475 -2.3299375005 -0.6020067243 0 -1.5161499304 1.1293286048 0.501005956 0 2.3002458135 1.9584292952 0.7954091739 0 0.5952779363 -0.2638329969 -0.2990549056 0 2.3285530067 2.7435393166 -0.3116533244 0 4.4297448172 2.2188164092 0.3504400364 0 1.0387257622 1.5504054427 1.3800454952 0 -2.2515503324 -0.2037936074 -0.5465444027 0 0.1936602657 0.6872530575 0.4385247306 0 -3.7464199307 -0.0493782802 -0.5678363582 0 -4.3675182658 0.7456032141 -1.5357091323 0 -4.5422218775 -0.6861072687 0.3892089268 0 1.9205904849 -0.7205352125 -0.3242062567 0 -5.7505749156 0.9012610804 -1.5569585981 0 -5.9265628779 -0.5420449866 0.3824067307 0 3.5653096404 1.655880938 1.1704289099 0 2.4713750536 -1.5091343144 0.697313693 0 2.7156208032 -0.4742158048 -1.4522675611 0 -6.5186867349 0.2534598306 -0.594102974 0 3.766464316 -2.0124650512 0.6178622089 0 4.0151655939 -0.9502492207 -1.541649817 0 4.5328009822 -1.7188093846 -0.5023745396 0 3.6253721217 2.8695123988 -0.5371632252 0 0.4802707122 2.4420577221 1.6714980071 0 1.2529751642 0.9700169701 2.2800380025 0 -1.9377176674 -1.1568806874 -0.1213538896 0 -1.8115912882 -0.112901648 -1.5390610363 0 -3.7649014315 1.2500271337 -2.2833904088 0 -4.0763337583 -1.3036848261 1.1495861486 0 -6.2284922795 1.5142825195 -2.310124696 0 -6.5401166657 -1.0404864973 1.1217247763 0 3.7912849725 1.0256469869 2.0165274344 0 2.2971681592 0.1281457475 -2.2485388653 0 4.1667880276 -2.6155047836 1.4210966846 0 4.6255966768 -0.7242919212 -2.4057398997 0 4.0036544138 3.4506479806 -1.3640070385 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 CONF70 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 2600.1693895681 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 -0.0479213267 0.000000 10.432454 0.000000 5.416772 14.705482 0.000000 4.577553 6.876508 8.505468 0.000000 4.133121 10.767969 5.946396 3.916498 0.000000 3.066535 8.895518 5.958041 2.653135 3.007194 0.000000 5.287887 10.846853 6.373590 4.248274 1.357493 3.471122 0.000000 5.326433 12.856560 4.964434 6.046761 2.191019 4.613949 2.264665 0.000000 3.539979 9.581057 6.735796 2.734485 1.449040 2.511471 2.439071 3.606365 0.000000 4.926927 6.049971 8.691199 1.848077 5.214873 2.858196 5.451540 7.163332 4.197008 0.000000 3.350123 8.529093 6.779917 1.767141 2.486153 1.268812 3.057588 4.505314 1.531545 2.782693 0.000000 6.201471 4.547020 10.180594 2.739686 6.515512 4.355293 6.691137 8.534495 5.408435 1.502975 4.132750 0.000000 7.423136 4.018401 11.021966 3.525018 7.166878 5.213216 7.094183 9.117004 6.194902 2.521333 4.970448 1.398047 0.000000 6.426537 4.018296 10.888156 3.530640 7.346968 5.200570 7.711111 9.430603 6.093498 2.520999 4.931240 1.398092 2.405333 0.000000 2.748583 10.257360 4.557487 3.989255 2.928229 1.402021 3.488037 3.923110 2.973101 4.209895 2.354977 5.711814 6.569445 6.502160 0.000000 8.620607 2.726454 12.392792 4.713554 8.453813 6.573402 8.379563 10.440931 7.425765 3.805950 6.273889 2.428727 1.391951 2.787010 7.937045 0.000000 7.772077 2.726470 12.272855 4.717976 8.608329 6.563246 8.911999 10.718045 7.340904 3.805664 6.242712 2.428725 2.787082 1.391833 7.880925 2.423890 0.000000 4.188881 12.027292 5.083386 5.152341 1.353721 3.829592 2.215657 1.317773 2.537457 6.343678 3.583566 7.706547 8.430987 8.475098 3.253673 9.736211 9.774840 0.000000 1.762506 10.992107 4.010199 4.785434 3.473169 2.462370 4.373059 4.225299 3.446649 5.055405 3.174756 6.510950 7.539277 7.068440 1.403123 8.859583 8.459302 3.381989 0.000000 4.034090 11.052273 4.017047 4.928947 3.338016 2.422811 3.435807 3.666115 3.864332 5.056308 3.359225 6.536106 7.187891 7.490809 1.401880 8.577842 8.835042 3.483937 2.398210 0.000000 8.758861 1.758142 12.954291 5.195362 9.089072 7.138847 9.195321 11.163465 7.917943 4.291829 6.805152 2.788882 2.399240 2.399188 8.499583 1.391666 1.391765 10.332828 9.251795 9.302601 0.000000 2.711935 12.342263 2.718788 6.147401 4.236664 3.735622 5.054816 4.291293 4.551431 6.390903 4.481693 7.855127 8.854744 8.416993 2.442095 10.187918 9.806750 3.715179 1.391729 2.784945 10.601302 0.000000 4.538638 12.395211 2.730028 6.252403 4.106483 3.702815 4.242832 3.714143 4.863000 6.388987 4.605042 7.874141 8.552505 8.776495 2.433553 9.939719 10.134426 3.788094 2.776436 1.386872 10.644661 2.419431 0.000000 4.005556 12.980892 1.755424 6.760804 4.493398 4.202664 4.980727 4.030237 5.141968 6.951593 5.050007 8.446111 9.292836 9.177006 2.802131 10.664180 10.562476 3.888810 2.394304 2.398636 11.226471 1.388681 1.392381 0.000000 5.836056 12.137839 5.791467 5.526417 2.088488 4.365320 1.322295 1.363180 3.479436 6.632007 4.182209 7.928694 8.330329 8.956014 3.979959 9.634437 10.184488 2.095800 4.693420 3.584073 10.476111 5.018734 3.968817 4.677321 0.000000 4.464192 9.259380 7.770147 2.660640 2.076954 3.349351 2.727623 4.170537 1.091724 4.402623 2.163726 5.393217 6.055179 6.054347 4.007412 7.184735 7.184298 3.222826 4.530502 4.822795 7.675175 5.634890 5.858972 6.201737 3.866855 0.000000 2.859043 9.963769 6.589847 3.295207 2.068298 2.933713 3.319505 3.921060 1.092126 4.652859 2.143193 5.843245 6.797075 6.316826 3.175809 7.986049 7.578463 2.654907 3.183662 4.260897 8.317023 4.239771 5.091406 5.072363 4.144029 1.770395 0.000000 4.198287 6.546036 8.211556 2.406617 5.339096 2.691687 5.783646 7.222361 4.294510 1.089795 2.873511 2.167328 3.394669 2.695504 3.888199 4.564514 4.067270 6.313766 4.498266 4.887834 4.816413 5.815166 6.123459 6.506040 6.879877 4.691838 4.524478 0.000000 5.270057 6.544627 8.341776 2.406719 5.162109 2.711718 5.177507 6.925417 4.405914 1.089456 2.927819 2.165843 2.696258 3.391627 3.971684 4.067486 4.561710 6.275428 5.029378 4.542437 4.814968 6.274979 5.886616 6.626083 6.281653 4.699802 5.014957 1.765133 0.000000 7.570590 4.869343 10.698254 3.581105 6.838629 5.023995 6.576360 8.661861 6.048622 2.724052 4.836915 2.152190 1.084720 3.390521 6.328218 2.142951 3.871792 8.113296 7.442359 6.757288 3.380854 8.705320 8.119165 8.990988 7.764547 5.923138 6.788400 3.715671 2.495400 0.000000 5.717917 4.869305 10.450798 3.590926 7.171304 5.000381 7.716075 9.241213 5.861977 2.723317 4.764692 2.152131 3.390454 1.084725 6.202840 3.871725 2.142897 8.194765 6.566525 7.320404 3.380864 7.892692 8.534637 8.776019 8.920593 5.921623 5.903319 2.492091 3.711583 4.289961 0.000000 9.560933 2.861131 13.097788 5.500620 9.087408 7.332799 8.872879 11.007860 8.150529 4.677400 7.034422 3.411933 2.157269 3.869318 8.680198 1.082340 3.401378 10.394848 9.688830 9.202565 2.149097 10.995918 10.563948 11.380961 10.103400 7.856309 8.794213 5.507865 4.769830 2.477867 4.954021 0.000000 8.172948 2.861033 12.896438 5.507598 9.340877 7.316807 9.748165 11.469778 8.013632 4.677069 6.985385 3.411987 3.869400 2.157255 8.589334 3.401339 1.082351 10.459083 9.033645 9.623657 2.149144 10.364566 10.886491 11.211928 11.017130 7.855966 8.131180 4.768739 5.504466 4.954097 2.477958 4.289702 0.000000 3.680255 12.355330 4.878590 5.520545 2.141124 4.152004 3.242093 2.146423 2.873511 6.678078 3.943033 8.040623 8.902970 8.661732 3.468095 10.189817 9.978205 1.078954 3.147635 3.929272 10.663357 3.344698 4.076140 3.798257 3.154156 3.617745 2.552557 6.492722 6.732810 8.696873 8.250867 10.924954 10.573904 0.000000 4.884253 10.694268 4.877896 4.806637 3.551840 2.617358 3.254657 3.958974 4.095501 4.868040 3.457985 6.275447 6.731079 7.375498 2.136616 8.114318 8.660299 3.953669 3.374771 1.082585 8.970628 3.867467 2.148056 3.385024 3.493998 4.901224 4.723039 4.910241 4.176526 6.165105 7.363350 8.637827 9.530057 4.607460 0.000000 2.835629 12.964239 2.865133 6.867760 4.979592 4.609226 5.924600 4.958439 5.209728 7.133234 5.259221 8.553346 9.637123 8.979656 3.417952 10.935746 10.356343 4.320804 2.149963 3.866164 11.245949 1.081250 3.402048 2.153548 5.849216 6.263549 4.699367 6.463105 7.125067 9.569601 8.351266 11.791480 10.826270 3.708575 4.948669 0.000000 5.620266 13.068350 2.869394 7.043162 4.780335 4.570953 4.656980 4.036926 5.689645 7.143016 5.452005 8.597910 9.153888 9.584472 3.413188 10.536972 10.915816 4.424750 3.858185 2.149338 11.332832 3.397009 1.081820 2.149529 4.172225 6.620677 6.016791 6.962948 6.523980 8.620520 9.418048 11.082942 11.713929 4.828541 2.484541 4.293235 0.000000 6.837452 12.656450 6.221918 6.271765 3.129121 5.152526 2.100813 2.153669 4.464476 7.290458 5.039993 8.540944 8.799050 9.654973 4.776935 10.083729 10.844389 3.136351 5.585370 4.131752 11.024265 5.816328 4.404496 5.267418 1.079114 4.758758 5.196040 7.620591 6.822508 8.126405 9.706083 10.456647 11.726903 4.165783 3.838426 6.676947 4.347659 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852480 0.0618584 0.0584516 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 -2653.77449073928 -2653.77449074 1 2.646269602163e+03 -1.146098248298e+04 3.560816921838e+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 4.0918 303.00 0.0849 0.000 105 106 0.67059 105 110 -0.11199 105 111 0.10796 -2653.62411832 2 Singlet-A 4.5812 270.64 0.0176 0.000 102 106 0.19562 102 109 0.10595 102 111 -0.10579 105 107 -0.10855 105 108 0.61042 105 109 0.16152 3 Singlet-A 4.7891 258.89 0.0365 0.000 103 107 -0.10449 105 107 0.67876 105 108 0.10831 4 Singlet-A 4.9288 251.55 0.1048 0.000 101 107 0.22562 103 107 -0.12861 104 106 0.43453 104 108 0.14829 104 109 -0.20481 105 109 0.33963 105 110 0.15098 5 Singlet-A 4.9717 249.38 0.1287 0.000 101 107 -0.11678 103 106 -0.36901 104 109 0.11649 105 110 0.53674 6 Singlet-A 5.0353 246.23 0.0139 0.000 104 106 -0.37333 105 108 -0.18724 105 109 0.53185 7 Singlet-A 5.1208 242.12 0.0205 0.000 103 106 -0.18966 105 110 -0.18206 105 112 0.59351 105 113 -0.17228 8 Singlet-A 5.1608 240.24 0.2429 0.000 103 106 0.42692 105 109 -0.10884 105 110 0.26936 105 111 0.31943 105 112 0.24549 105 113 -0.17790 9 Singlet-A 5.1914 238.83 0.0389 0.000 103 106 0.13770 103 107 0.44310 104 106 0.30771 104 107 -0.18969 104 108 -0.12444 104 109 0.23655 105 109 0.10193 105 111 0.15005 10 Singlet-A 5.2436 236.45 0.0288 0.000 101 107 -0.27566 103 106 0.15379 103 107 -0.31483 104 106 0.18410 104 107 0.23718 104 108 -0.14660 104 109 0.35644 104 110 -0.11369 PT47054.900S Fri Jul 23 23:27:04 2021 GINC-DEPAZ12 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF70 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7744907 RMSD=5.641e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.5263557439 -1.8724782798 2.1400009942 0 -8.2667272626 0.4406648443 -0.6133596341 0 6.1753928475 -2.3299375005 -0.6020067243 0 -1.5161499304 1.1293286048 0.501005956 0 2.3002458135 1.9584292952 0.7954091739 0 0.5952779363 -0.2638329969 -0.2990549056 0 2.3285530067 2.7435393166 -0.3116533244 0 4.4297448172 2.2188164092 0.3504400364 0 1.0387257622 1.5504054427 1.3800454952 0 -2.2515503324 -0.2037936074 -0.5465444027 0 0.1936602657 0.6872530575 0.4385247306 0 -3.7464199307 -0.0493782802 -0.5678363582 0 -4.3675182658 0.7456032141 -1.5357091323 0 -4.5422218775 -0.6861072687 0.3892089268 0 1.9205904849 -0.7205352125 -0.3242062567 0 -5.7505749156 0.9012610804 -1.5569585981 0 -5.9265628779 -0.5420449866 0.3824067307 0 3.5653096404 1.655880938 1.1704289099 0 2.4713750536 -1.5091343144 0.697313693 0 2.7156208032 -0.4742158048 -1.4522675611 0 -6.5186867349 0.2534598306 -0.594102974 0 3.766464316 -2.0124650512 0.6178622089 0 4.0151655939 -0.9502492207 -1.541649817 0 4.5328009822 -1.7188093846 -0.5023745396 0 3.6253721217 2.8695123988 -0.5371632252 0 0.4802707122 2.4420577221 1.6714980071 0 1.2529751642 0.9700169701 2.2800380025 0 -1.9377176674 -1.1568806874 -0.1213538896 0 -1.8115912882 -0.112901648 -1.5390610363 0 -3.7649014315 1.2500271337 -2.2833904088 0 -4.0763337583 -1.3036848261 1.1495861486 0 -6.2284922795 1.5142825195 -2.310124696 0 -6.5401166657 -1.0404864973 1.1217247763 0 3.7912849725 1.0256469869 2.0165274344 0 2.2971681592 0.1281457475 -2.2485388653 0 4.1667880276 -2.6155047836 1.4210966846 0 4.6255966768 -0.7242919212 -2.4057398997 0 4.0036544138 3.4506479806 -1.3640070385 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 CONF70 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 2600.1693895681 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 -0.0479213267 0.000000 10.432454 0.000000 5.416772 14.705482 0.000000 4.577553 6.876508 8.505468 0.000000 4.133121 10.767969 5.946396 3.916498 0.000000 3.066535 8.895518 5.958041 2.653135 3.007194 0.000000 5.287887 10.846853 6.373590 4.248274 1.357493 3.471122 0.000000 5.326433 12.856560 4.964434 6.046761 2.191019 4.613949 2.264665 0.000000 3.539979 9.581057 6.735796 2.734485 1.449040 2.511471 2.439071 3.606365 0.000000 4.926927 6.049971 8.691199 1.848077 5.214873 2.858196 5.451540 7.163332 4.197008 0.000000 3.350123 8.529093 6.779917 1.767141 2.486153 1.268812 3.057588 4.505314 1.531545 2.782693 0.000000 6.201471 4.547020 10.180594 2.739686 6.515512 4.355293 6.691137 8.534495 5.408435 1.502975 4.132750 0.000000 7.423136 4.018401 11.021966 3.525018 7.166878 5.213216 7.094183 9.117004 6.194902 2.521333 4.970448 1.398047 0.000000 6.426537 4.018296 10.888156 3.530640 7.346968 5.200570 7.711111 9.430603 6.093498 2.520999 4.931240 1.398092 2.405333 0.000000 2.748583 10.257360 4.557487 3.989255 2.928229 1.402021 3.488037 3.923110 2.973101 4.209895 2.354977 5.711814 6.569445 6.502160 0.000000 8.620607 2.726454 12.392792 4.713554 8.453813 6.573402 8.379563 10.440931 7.425765 3.805950 6.273889 2.428727 1.391951 2.787010 7.937045 0.000000 7.772077 2.726470 12.272855 4.717976 8.608329 6.563246 8.911999 10.718045 7.340904 3.805664 6.242712 2.428725 2.787082 1.391833 7.880925 2.423890 0.000000 4.188881 12.027292 5.083386 5.152341 1.353721 3.829592 2.215657 1.317773 2.537457 6.343678 3.583566 7.706547 8.430987 8.475098 3.253673 9.736211 9.774840 0.000000 1.762506 10.992107 4.010199 4.785434 3.473169 2.462370 4.373059 4.225299 3.446649 5.055405 3.174756 6.510950 7.539277 7.068440 1.403123 8.859583 8.459302 3.381989 0.000000 4.034090 11.052273 4.017047 4.928947 3.338016 2.422811 3.435807 3.666115 3.864332 5.056308 3.359225 6.536106 7.187891 7.490809 1.401880 8.577842 8.835042 3.483937 2.398210 0.000000 8.758861 1.758142 12.954291 5.195362 9.089072 7.138847 9.195321 11.163465 7.917943 4.291829 6.805152 2.788882 2.399240 2.399188 8.499583 1.391666 1.391765 10.332828 9.251795 9.302601 0.000000 2.711935 12.342263 2.718788 6.147401 4.236664 3.735622 5.054816 4.291293 4.551431 6.390903 4.481693 7.855127 8.854744 8.416993 2.442095 10.187918 9.806750 3.715179 1.391729 2.784945 10.601302 0.000000 4.538638 12.395211 2.730028 6.252403 4.106483 3.702815 4.242832 3.714143 4.863000 6.388987 4.605042 7.874141 8.552505 8.776495 2.433553 9.939719 10.134426 3.788094 2.776436 1.386872 10.644661 2.419431 0.000000 4.005556 12.980892 1.755424 6.760804 4.493398 4.202664 4.980727 4.030237 5.141968 6.951593 5.050007 8.446111 9.292836 9.177006 2.802131 10.664180 10.562476 3.888810 2.394304 2.398636 11.226471 1.388681 1.392381 0.000000 5.836056 12.137839 5.791467 5.526417 2.088488 4.365320 1.322295 1.363180 3.479436 6.632007 4.182209 7.928694 8.330329 8.956014 3.979959 9.634437 10.184488 2.095800 4.693420 3.584073 10.476111 5.018734 3.968817 4.677321 0.000000 4.464192 9.259380 7.770147 2.660640 2.076954 3.349351 2.727623 4.170537 1.091724 4.402623 2.163726 5.393217 6.055179 6.054347 4.007412 7.184735 7.184298 3.222826 4.530502 4.822795 7.675175 5.634890 5.858972 6.201737 3.866855 0.000000 2.859043 9.963769 6.589847 3.295207 2.068298 2.933713 3.319505 3.921060 1.092126 4.652859 2.143193 5.843245 6.797075 6.316826 3.175809 7.986049 7.578463 2.654907 3.183662 4.260897 8.317023 4.239771 5.091406 5.072363 4.144029 1.770395 0.000000 4.198287 6.546036 8.211556 2.406617 5.339096 2.691687 5.783646 7.222361 4.294510 1.089795 2.873511 2.167328 3.394669 2.695504 3.888199 4.564514 4.067270 6.313766 4.498266 4.887834 4.816413 5.815166 6.123459 6.506040 6.879877 4.691838 4.524478 0.000000 5.270057 6.544627 8.341776 2.406719 5.162109 2.711718 5.177507 6.925417 4.405914 1.089456 2.927819 2.165843 2.696258 3.391627 3.971684 4.067486 4.561710 6.275428 5.029378 4.542437 4.814968 6.274979 5.886616 6.626083 6.281653 4.699802 5.014957 1.765133 0.000000 7.570590 4.869343 10.698254 3.581105 6.838629 5.023995 6.576360 8.661861 6.048622 2.724052 4.836915 2.152190 1.084720 3.390521 6.328218 2.142951 3.871792 8.113296 7.442359 6.757288 3.380854 8.705320 8.119165 8.990988 7.764547 5.923138 6.788400 3.715671 2.495400 0.000000 5.717917 4.869305 10.450798 3.590926 7.171304 5.000381 7.716075 9.241213 5.861977 2.723317 4.764692 2.152131 3.390454 1.084725 6.202840 3.871725 2.142897 8.194765 6.566525 7.320404 3.380864 7.892692 8.534637 8.776019 8.920593 5.921623 5.903319 2.492091 3.711583 4.289961 0.000000 9.560933 2.861131 13.097788 5.500620 9.087408 7.332799 8.872879 11.007860 8.150529 4.677400 7.034422 3.411933 2.157269 3.869318 8.680198 1.082340 3.401378 10.394848 9.688830 9.202565 2.149097 10.995918 10.563948 11.380961 10.103400 7.856309 8.794213 5.507865 4.769830 2.477867 4.954021 0.000000 8.172948 2.861033 12.896438 5.507598 9.340877 7.316807 9.748165 11.469778 8.013632 4.677069 6.985385 3.411987 3.869400 2.157255 8.589334 3.401339 1.082351 10.459083 9.033645 9.623657 2.149144 10.364566 10.886491 11.211928 11.017130 7.855966 8.131180 4.768739 5.504466 4.954097 2.477958 4.289702 0.000000 3.680255 12.355330 4.878590 5.520545 2.141124 4.152004 3.242093 2.146423 2.873511 6.678078 3.943033 8.040623 8.902970 8.661732 3.468095 10.189817 9.978205 1.078954 3.147635 3.929272 10.663357 3.344698 4.076140 3.798257 3.154156 3.617745 2.552557 6.492722 6.732810 8.696873 8.250867 10.924954 10.573904 0.000000 4.884253 10.694268 4.877896 4.806637 3.551840 2.617358 3.254657 3.958974 4.095501 4.868040 3.457985 6.275447 6.731079 7.375498 2.136616 8.114318 8.660299 3.953669 3.374771 1.082585 8.970628 3.867467 2.148056 3.385024 3.493998 4.901224 4.723039 4.910241 4.176526 6.165105 7.363350 8.637827 9.530057 4.607460 0.000000 2.835629 12.964239 2.865133 6.867760 4.979592 4.609226 5.924600 4.958439 5.209728 7.133234 5.259221 8.553346 9.637123 8.979656 3.417952 10.935746 10.356343 4.320804 2.149963 3.866164 11.245949 1.081250 3.402048 2.153548 5.849216 6.263549 4.699367 6.463105 7.125067 9.569601 8.351266 11.791480 10.826270 3.708575 4.948669 0.000000 5.620266 13.068350 2.869394 7.043162 4.780335 4.570953 4.656980 4.036926 5.689645 7.143016 5.452005 8.597910 9.153888 9.584472 3.413188 10.536972 10.915816 4.424750 3.858185 2.149338 11.332832 3.397009 1.081820 2.149529 4.172225 6.620677 6.016791 6.962948 6.523980 8.620520 9.418048 11.082942 11.713929 4.828541 2.484541 4.293235 0.000000 6.837452 12.656450 6.221918 6.271765 3.129121 5.152526 2.100813 2.153669 4.464476 7.290458 5.039993 8.540944 8.799050 9.654973 4.776935 10.083729 10.844389 3.136351 5.585370 4.131752 11.024265 5.816328 4.404496 5.267418 1.079114 4.758758 5.196040 7.620591 6.822508 8.126405 9.706083 10.456647 11.726903 4.165783 3.838426 6.676947 4.347659 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852480 0.0618584 0.0584516 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 -2653.77834894267 -2653.85855515258 -0.080206209914 -2653.85811161968 0.000443532903 -2653.85918148116 -0.001069861483 -2653.85922435727 -0.000042876104 -2653.85923487526 -0.000010517990 -2653.85923672486 -0.000001849601 -2653.85923682197 -0.000000097110 -2653.85923685192 -0.000000029954 -2653.85923685357 -0.000000001648 -2653.85923685394 -0.000000000367 -2653.85923685346 0.000000000476 -2653.85923685395 -0.000000000485 -2653.85923685 13 2.645893495798e+03 -1.146119967354e+04 3.561325472645e+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. PT44711.600S Sat Jul 24 00:13:40 2021 GINC-DEPAZ12 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF70 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8592369 RMSD=3.907e-09 Dipole=-0.5725208,-0.0620888,0.2476925 Quadrupole=-16.2390005,1.634378,14.6046225,1.1717973,-0.1912423,-2.667706 PG=C01 [X(C17H13Cl3N4S1)] 0 1.5263557439 -1.8724782798 2.1400009942 0 -8.2667272626 0.4406648443 -0.6133596341 0 6.1753928475 -2.3299375005 -0.6020067243 0 -1.5161499304 1.1293286048 0.501005956 0 2.3002458135 1.9584292952 0.7954091739 0 0.5952779363 -0.2638329969 -0.2990549056 0 2.3285530067 2.7435393166 -0.3116533244 0 4.4297448172 2.2188164092 0.3504400364 0 1.0387257622 1.5504054427 1.3800454952 0 -2.2515503324 -0.2037936074 -0.5465444027 0 0.1936602657 0.6872530575 0.4385247306 0 -3.7464199307 -0.0493782802 -0.5678363582 0 -4.3675182658 0.7456032141 -1.5357091323 0 -4.5422218775 -0.6861072687 0.3892089268 0 1.9205904849 -0.7205352125 -0.3242062567 0 -5.7505749156 0.9012610804 -1.5569585981 0 -5.9265628779 -0.5420449866 0.3824067307 0 3.5653096404 1.655880938 1.1704289099 0 2.4713750536 -1.5091343144 0.697313693 0 2.7156208032 -0.4742158048 -1.4522675611 0 -6.5186867349 0.2534598306 -0.594102974 0 3.766464316 -2.0124650512 0.6178622089 0 4.0151655939 -0.9502492207 -1.541649817 0 4.5328009822 -1.7188093846 -0.5023745396 0 3.6253721217 2.8695123988 -0.5371632252 0 0.4802707122 2.4420577221 1.6714980071 0 1.2529751642 0.9700169701 2.2800380025 0 -1.9377176674 -1.1568806874 -0.1213538896 0 -1.8115912882 -0.112901648 -1.5390610363 0 -3.7649014315 1.2500271337 -2.2833904088 0 -4.0763337583 -1.3036848261 1.1495861486 0 -6.2284922795 1.5142825195 -2.310124696 0 -6.5401166657 -1.0404864973 1.1217247763 0 3.7912849725 1.0256469869 2.0165274344 0 2.2971681592 0.1281457475 -2.2485388653 0 4.1667880276 -2.6155047836 1.4210966846 0 4.6255966768 -0.7242919212 -2.4057398997 0 4.0036544138 3.4506479806 -1.3640070385