Gaussian 16 GINC-CIBELES2-323 PAULAPLA Optimization imibenconazole_cis CONF127 gas EM64L-G16RevC.01 22-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-2564633/Gau-9734.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564633/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF127/o #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_cis CONF127 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 1.7288 1.7279 1.7254 1.8182 1.7486 1.3373 1.4353 1.3431 1.2614 1.389 1.3093 1.3058 1.3508 1.516 1.0906 1.0895 1.5 1.0891 1.0918 1.3895 1.3914 1.3867 1.0819 1.3841 1.0834 1.3955 1.3939 1.3847 1.0813 1.3868 1.0811 1.0794 1.3853 1.3827 1.0824 1.3842 1.0808 1.3864 1.0809 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 100.0132 121.4224 109.758 128.7415 123.0644 102.5434 102.7636 112.887 107.4426 109.7191 108.7188 110.2264 107.6703 113.0594 108.8281 103.9504 111.7048 111.1878 107.7028 120.7183 113.7713 125.4478 120.8047 120.633 118.5614 121.0495 119.6261 119.3221 121.1198 119.8142 119.0618 122.1812 119.8498 117.828 119.3144 120.3932 120.2922 119.276 120.488 120.236 110.0197 123.0381 126.9419 119.4119 119.017 121.5711 121.3512 118.4411 120.2039 119.7003 119.6214 120.6783 119.1388 120.1528 120.708 119.4709 120.2151 120.3138 119.4132 119.9502 120.6362 114.9133 121.828 123.2572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69.9033 -54.8341 -169.3998 7.8892 -169.3867 -177.3517 -0.2996 99.2966 -20.5563 -137.3389 -77.1457 163.0014 46.2188 0.4628 -179.7238 177.2373 -2.9493 -178.6476 -1.7081 -81.6248 102.788 0.05 -179.5155 -0.3973 179.7984 0.218 179.7765 -35.9377 146.9371 83.1783 -93.9468 -159.0207 23.8542 -118.9245 61.4296 4.2348 -175.4111 124.5865 -55.0595 -179.4657 1.1002 0.1874 -179.2466 179.5931 -1.1667 -0.0607 179.1795 -0.2858 179.85 179.1499 -0.7143 0.0347 -179.9718 -179.2111 0.7823 3.8587 -176.0248 179.5311 -0.3525 176.475 -2.8186 0.6978 -178.5958 -179.6618 0.2576 0.2025 -179.878 179.7856 -0.134 -0.2079 179.8726 179.9238 0.1411 -0.1922 -179.9749 -0.4928 179.6987 178.7885 -1.02 -179.8087 0.4122 -0.0272 -179.8063 -179.8545 -0.0766 -0.0462 179.7317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2684.5287686637 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.06D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.00D-07 NBFU= 658 Berny optimization. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00276 0.00706 0.00939 0.01517 0.01634 0.01811 0.02003 0.02139 0.02192 0.02216 0.02231 0.02246 0.02251 0.02268 0.02269 0.02274 0.02278 0.02280 0.02285 0.02286 0.02290 0.02291 0.02298 0.02585 0.02612 0.02637 0.02999 0.03737 0.04557 0.06260 0.06410 0.06600 0.06741 0.07327 0.10286 0.11683 0.13497 0.14166 0.15708 0.15956 0.15984 0.15998 0.16000 0.16001 0.16003 0.16019 0.16049 0.17099 0.21887 0.22231 0.22400 0.22922 0.23053 0.23484 0.23775 0.24043 0.24573 0.24643 0.24805 0.24965 0.24999 0.25054 0.25141 0.25403 0.26557 0.28464 0.30022 0.31631 0.32528 0.32679 0.32877 0.34603 0.34765 0.34802 0.34952 0.35520 0.35598 0.35707 0.35744 0.35802 0.35845 0.35864 0.35889 0.35902 0.36886 0.39102 0.41898 0.42992 0.43324 0.43378 0.44540 0.44955 0.46687 0.47483 0.47571 0.47998 0.48099 0.48141 0.48352 0.48356 0.49395 0.52144 0.53548 0.56470 0.60522 0.71136 0.82296 -2.59075314e-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 3.32381 3.32506 3.31828 3.49238 3.34634 2.57055 2.73936 2.55940 2.39913 2.64755 2.49737 2.49130 2.57658 2.88943 2.06223 2.05993 2.84727 2.05805 2.06400 2.64004 2.64301 2.63261 2.04609 2.62887 2.04999 2.65238 2.64978 2.62805 2.04573 2.63153 2.04540 2.03938 2.62948 2.62470 2.04758 2.62635 2.04326 2.63133 2.04493 2.03909 1.75060 2.11764 1.91226 2.25196 2.15442 1.78694 1.79567 1.98653 1.86753 1.90636 1.90175 1.90619 1.89323 1.98791 1.88063 1.79755 1.94893 1.94469 1.89612 2.10579 2.00022 2.17630 2.10531 2.10751 2.07037 2.11248 2.08559 2.08499 2.11404 2.08910 2.07996 2.13833 2.08665 2.05418 2.07887 2.10739 2.09691 2.07755 2.10937 2.09626 1.92266 2.14112 2.21940 2.08879 2.07028 2.12412 2.11926 2.06253 2.10136 2.08542 2.08473 2.11304 2.07538 2.09848 2.10933 2.08176 2.10427 2.09714 2.08070 2.09093 2.11154 2.00722 2.12367 2.15227 1.22926 -0.94300 -2.94535 0.11798 -2.98072 -3.09557 -0.00451 1.76192 -0.33990 -2.38595 -1.31837 2.86300 0.81695 0.00642 -3.13505 3.09244 -0.04902 -3.11699 -0.02282 -1.44682 1.79328 0.00131 -3.13293 -0.00518 3.13628 0.00240 3.13650 -0.69489 2.49158 1.38759 -1.70913 -2.83029 0.35618 -1.99789 1.14190 0.13726 -3.00613 2.26113 -0.88227 3.14081 0.01650 0.00098 -3.12332 -3.13724 -0.00923 0.00258 3.13060 -0.00656 3.14049 3.11775 -0.01839 -0.00047 3.14064 -3.12855 0.01255 0.08733 -3.05701 3.13216 -0.01219 3.06572 -0.06800 0.01792 -3.11580 -3.13226 0.00876 0.00391 -3.13826 3.13573 -0.00529 -0.00538 3.13678 3.13996 -0.00066 0.00108 -3.13953 -0.01247 3.13441 3.12108 -0.01522 -3.14012 0.00485 0.00048 -3.13773 -3.13746 0.00074 -0.00113 3.13706 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 -0.00000 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2.57055 2.73936 2.55939 2.39913 2.64755 2.49736 2.49130 2.57658 2.88941 2.06224 2.05993 2.84728 2.05805 2.06400 2.64005 2.64301 2.63262 2.04609 2.62888 2.04999 2.65237 2.64979 2.62805 2.04572 2.63153 2.04540 2.03938 2.62950 2.62471 2.04758 2.62636 2.04325 2.63134 2.04493 2.03909 1.75059 2.11762 1.91226 2.25198 2.15442 1.78694 1.79566 1.98653 1.86751 1.90638 1.90174 1.90622 1.89321 1.98789 1.88064 1.79757 1.94892 1.94471 1.89611 2.10578 2.00019 2.17633 2.10529 2.10753 2.07036 2.11248 2.08559 2.08498 2.11404 2.08910 2.07996 2.13836 2.08662 2.05418 2.07886 2.10739 2.09692 2.07755 2.10936 2.09627 1.92267 2.14113 2.21939 2.08879 2.07027 2.12412 2.11926 2.06254 2.10136 2.08541 2.08473 2.11304 2.07537 2.09848 2.10933 2.08177 2.10426 2.09715 2.08071 2.09093 2.11154 2.00723 2.12367 2.15226 1.22917 -0.94308 -2.94542 0.11793 -2.98068 -3.09562 -0.00451 1.76204 -0.33976 -2.38579 -1.31831 2.86308 0.81705 0.00644 -3.13506 3.09251 -0.04898 -3.11688 -0.02283 -1.44680 1.79329 0.00128 -3.13293 -0.00522 3.13627 0.00243 3.13651 -0.69510 2.49147 1.38735 -1.70927 -2.83055 0.35602 -1.99811 1.14167 0.13703 -3.00637 2.26088 -0.88252 3.14079 0.01649 0.00097 -3.12333 -3.13723 -0.00923 0.00259 3.13059 -0.00656 3.14049 3.11775 -0.01839 -0.00047 3.14063 -3.12854 0.01256 0.08728 -3.05703 3.13212 -0.01220 3.06575 -0.06798 0.01794 -3.11579 -3.13225 0.00876 0.00392 -3.13825 3.13572 -0.00530 -0.00539 3.13678 3.13998 -0.00063 0.00108 -3.13953 -0.01248 3.13440 3.12108 -0.01523 -3.14012 0.00486 0.00049 -3.13772 -3.13746 0.00073 -0.00113 3.13706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001218 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.959250e-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 1.7589 1.7595 1.756 1.8481 1.7708 1.3603 1.4496 1.3544 1.2696 1.401 1.3216 1.3183 1.3635 1.529 1.0913 1.0901 1.5067 1.0891 1.0922 1.3971 1.3986 1.3931 1.0827 1.3911 1.0848 1.4036 1.4022 1.3907 1.0826 1.3925 1.0824 1.0792 1.3915 1.3889 1.0835 1.3898 1.0812 1.3924 1.0821 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 100.3018 121.3316 109.5645 129.028 123.4389 102.3843 102.8842 113.82 107.0014 109.2261 108.9622 109.2169 108.4743 113.8989 107.7522 102.992 111.6652 111.4226 108.64 120.6528 114.6041 124.6929 120.6251 120.7516 118.6232 121.0361 119.4957 119.4609 121.1256 119.6969 119.173 122.5173 119.5562 117.6961 119.1104 120.7448 120.144 119.0348 120.8582 120.107 110.1604 122.6772 127.1624 119.6788 118.6181 121.7029 121.4249 118.1745 120.3991 119.4855 119.4462 121.0682 118.9104 120.2339 120.8557 119.2763 120.5655 120.1575 119.2156 119.8017 120.9824 115.0053 121.6773 123.316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 70.4314 -54.0302 -168.7563 6.7598 -170.7829 -177.3631 -0.2584 100.9507 -19.4747 -136.705 -75.5368 164.0378 46.8076 0.3676 -179.6251 177.1839 -2.8089 -178.5901 -1.3077 -82.8965 102.7473 0.0749 -179.5038 -0.297 179.6954 0.1374 179.7084 -39.8142 142.757 79.5031 -97.9257 -162.1636 20.4075 -114.4704 65.4261 7.8647 -172.2388 129.5531 -50.5504 179.955 0.9455 0.0563 -178.9531 -179.7508 -0.5286 0.1477 179.3699 -0.3761 179.9366 178.6337 -1.0536 -0.0267 179.9453 -179.2529 0.7191 5.0037 -175.1539 179.4593 -0.6982 175.6529 -3.8964 1.027 -178.5223 -179.4653 0.5018 0.224 -179.8089 179.6639 -0.3032 -0.3084 179.7245 179.9063 -0.0375 0.0622 -179.8817 -0.7145 179.5886 178.8249 -0.872 -179.9158 0.2778 0.0277 -179.7788 -179.7632 0.0422 -0.065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0475820851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.598346 5.142345 7.135192 6.837735 8.799092 7.118961 10.465649 9.087608 4.168653 8.261654 9.045714 9.955124 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551117 0.1229963 0.0770377 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= 667 667 667 667 667 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 2654.3331746429 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 -0.0468904587 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2668.8023482497 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 -0.0480382855 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2636.8243476036 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 -0.0464472673 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2657.3911600769 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 -0.0468837711 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2663.5804989596 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 -0.0475088757 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2657.6209062296 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 -0.0473768561 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2657.1423916591 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 -0.0472615451 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.9667551838 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 -0.0472633787 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.7726121180 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 -0.0472785419 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.4567390094 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 -0.0472569954 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.3119389569 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 -0.0472418959 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.3014349078 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 -0.0472374050 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.3958782530 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 -0.0472413692 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.4929030754 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 -0.0472446554 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.5550617070 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 -0.0472473072 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= 1.10D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.57D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 666 666 666 666 666 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.14345464110 -2653.29100149528 -0.147546854179 -2653.65533494262 -0.364333447341 -2653.72238546092 -0.067050518302 -2653.76727659838 -0.044891137461 -2653.76895534237 -0.001678743991 -2653.76927297593 -0.000317633556 -2653.76930286159 -0.000029885663 -2653.76930483717 -0.000001975583 -2653.76930545750 -0.000000620332 -2653.76930548960 -0.000000032102 -2653.76930549301 -0.000000003407 -2653.76930549344 -0.000000000431 -2653.76930549356 -0.000000000122 -2653.76930549347 0.000000000098 -2653.76930549323 0.000000000236 -2653.76930549362 -0.000000000391 -2653.76930549 17 2.647038508555e+03 -1.162997649290e+04 3.644687492269e+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. -4.31540294e-01 3.99967412e-01 2.13605050e-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 -0.006660040 -0.011596455 -0.005562278 0.008741682 0.010695004 0.004796781 -0.007316466 0.012473833 -0.001346532 0.000634145 -0.011723667 0.003457671 -0.001947180 0.010602985 -0.005083816 0.005589555 0.002612812 -0.006452116 0.011544717 0.002238589 0.015214678 -0.008454493 -0.012775076 -0.002468546 -0.000512173 0.008742205 0.001585128 0.003447334 -0.001435222 -0.006492710 -0.001187056 -0.001706157 0.003447544 0.000261161 -0.001553460 -0.001967503 -0.002437037 0.001115632 -0.004512638 0.000497461 -0.004105632 0.002872882 -0.000081931 0.001433240 0.001608640 -0.000682300 0.003998309 -0.003731026 0.002524908 -0.001828886 0.004569191 -0.008150913 0.005880682 -0.013750653 0.000924541 0.005147359 0.000640718 0.005073339 0.001737922 0.002169694 -0.003879070 -0.004428390 -0.001887009 -0.004777412 0.000131631 -0.002280605 0.003292028 0.003713870 0.002589540 0.003134465 -0.005388815 0.000463342 -0.000190612 -0.014874654 0.010412775 0.000415957 -0.000111391 0.000883636 -0.000417204 -0.000100973 -0.001198696 -0.000738329 0.000647284 0.000109473 0.000290152 -0.000970878 0.000705473 -0.000873761 0.000027882 -0.000525900 -0.000106266 -0.000942644 0.000333377 0.000337614 0.001132211 -0.000159850 0.000828353 0.000307390 0.000848686 0.000398963 0.000602840 -0.000125800 0.000754106 -0.000451053 0.000426995 -0.000480079 -0.000032840 -0.000306612 -0.000000627 0.001151396 0.000217344 0.000202466 -0.000366881 0.000498721 0.015214678 0.004888599 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77364601432 -2653.77364881153 -0.000002797217 -2653.77364878573 0.000000025804 -2653.77364883859 -0.000000052860 -2653.77364884131 -0.000000002723 -2653.77364884143 -0.000000000115 -2653.77364884106 0.000000000369 -2653.77364884126 -0.000000000206 -2653.77364884112 0.000000000140 -2653.77364884 9 2.646274350841e+03 -1.157336142380e+04 3.616805609715e+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) PT156755.300S Thu Jul 22 05:47:49 2021 -5.17591670e-01 3.47784168e-01 1.95605350e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7736488 7.688E-9 3.405E-6 -2.3134745,-2.9440635,5.257538,-10.4578163,0.66263,2.768727 C01 [X(C17H13Cl3N4S1)] 0.481952 0.355242 -0.2619959 -0.000000500 0.000000359 -0.000002456 -0.000000139 0.000001093 -0.000000546 0.000000935 -0.000002261 -0.000000609 0.000003138 -0.000002829 0.000007633 -0.000003050 -0.000002162 -0.000007457 0.000007482 0.000004432 0.000004463 -0.000001477 -0.000002415 0.000005755 -0.000006689 -0.000001559 0.000001603 0.000002739 -0.000005303 -0.000002085 0.000001853 -0.000001138 -0.000003237 -0.000012156 0.000000999 -0.000002184 -0.000002491 -0.000005572 0.000003595 -0.000000322 0.000003523 -0.000003124 -0.000000287 -0.000000421 0.000000063 -0.000009591 -0.000008572 -0.000008512 -0.000000419 0.000002231 -0.000000943 0.000002192 0.000003830 0.000001092 0.000006590 0.000002906 0.000001928 0.000005185 -0.000004591 0.000004618 0.000005230 0.000005624 0.000001003 0.000001995 0.000000489 0.000002010 -0.000004501 0.000002497 -0.000002325 0.000001704 -0.000000605 0.000000080 -0.000004904 0.000005114 -0.000002148 0.000007355 0.000006380 -0.000001113 0.000000409 0.000000222 0.000001351 0.000000199 0.000003809 0.000003723 0.000000197 -0.000001094 -0.000000309 -0.000000283 0.000000375 -0.000001526 0.000000463 -0.000001124 -0.000000403 0.000000053 0.000000101 0.000000845 -0.000000476 -0.000000342 -0.000001164 -0.000000426 -0.000000687 -0.000000046 -0.000000444 -0.000002735 0.000000761 -0.000000112 0.000000280 -0.000000564 0.000000574 -0.000000922 -0.000000216 0.000000156 -0.000000024 -0.000000489 -0.000000181 0.000000092 0.000000931 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-CIBELES2-323 PAULAPLA Optimization imibenconazole_cis CONF127 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_cis CONF127 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_cis/gas/CONF127/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 1.7589 1.7595 1.756 1.8481 1.7708 1.3603 1.4496 1.3544 1.2696 1.401 1.3216 1.3183 1.3635 1.529 1.0913 1.0901 1.5067 1.0891 1.0922 1.3971 1.3986 1.3931 1.0827 1.3911 1.0848 1.4036 1.4022 1.3907 1.0826 1.3925 1.0824 1.0792 1.3915 1.3889 1.0835 1.3898 1.0812 1.3924 1.0821 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 100.3018 121.3316 109.5645 129.028 123.4389 102.3843 102.8842 113.82 107.0014 109.2261 108.9622 109.2169 108.4743 113.8989 107.7522 102.992 111.6652 111.4226 108.64 120.6528 114.6041 124.6929 120.6251 120.7516 118.6232 121.0361 119.4957 119.4609 121.1256 119.6969 119.173 122.5173 119.5562 117.6961 119.1104 120.7448 120.144 119.0348 120.8582 120.107 110.1604 122.6772 127.1624 119.6788 118.6181 121.7029 121.4249 118.1745 120.3991 119.4855 119.4462 121.0682 118.9104 120.2339 120.8557 119.2763 120.5655 120.1575 119.2156 119.8017 120.9824 115.0053 121.6773 123.316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 70.4314 -54.0302 -168.7563 6.7598 -170.7829 -177.3631 -0.2584 100.9507 -19.4747 -136.705 -75.5368 164.0378 46.8076 0.3676 -179.6251 177.1839 -2.8089 -178.5901 -1.3077 -82.8965 102.7473 0.0749 -179.5038 -0.297 179.6954 0.1374 179.7084 -39.8142 142.757 79.5031 -97.9257 -162.1636 20.4075 -114.4704 65.4261 7.8647 -172.2388 129.5531 -50.5504 179.955 0.9455 0.0563 -178.9531 -179.7508 -0.5286 0.1477 179.3699 -0.3761 179.9366 178.6337 -1.0536 -0.0267 179.9453 -179.2529 0.7191 5.0037 -175.1539 179.4593 -0.6982 175.6529 -3.8964 1.027 -178.5223 -179.4653 0.5018 0.224 -179.8089 179.6639 -0.3032 -0.3084 179.7245 179.9063 -0.0375 0.0622 -179.8817 -0.7145 179.5886 178.8249 -0.872 -179.9158 0.2778 0.0277 -179.7788 -179.7632 0.0422 -0.065 179.7404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00173 0.00193 0.00265 0.00655 0.00736 0.01052 0.01509 0.01700 0.01718 0.01746 0.01754 0.01867 0.02033 0.02207 0.02219 0.02323 0.02418 0.02455 0.02524 0.02577 0.02623 0.02697 0.02839 0.02911 0.02954 0.02984 0.03559 0.03689 0.04524 0.04907 0.05095 0.05757 0.06028 0.07145 0.07217 0.08858 0.09101 0.10857 0.11219 0.11298 0.11542 0.11575 0.11616 0.11884 0.12140 0.12492 0.12722 0.12970 0.14933 0.15724 0.15942 0.16172 0.16664 0.17295 0.17764 0.18143 0.18462 0.19196 0.19245 0.19374 0.19509 0.20320 0.20799 0.21353 0.22049 0.22822 0.23573 0.25389 0.25453 0.25698 0.25790 0.29192 0.29682 0.31044 0.31609 0.32751 0.33560 0.33604 0.34463 0.34666 0.35333 0.35441 0.35820 0.35952 0.36090 0.36155 0.36163 0.36433 0.36958 0.37101 0.38077 0.38229 0.41152 0.41258 0.41820 0.42011 0.44854 0.45723 0.46166 0.46288 0.46377 0.47476 0.50483 0.50769 0.50935 0.54637 0.60393 0.74968 Angle between quadratic step and forces= 75.02 degrees. 1 2 0.00032805 0.00000004 0.00000002 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 3.32381 3.32506 3.31828 3.49238 3.34634 2.57055 2.73936 2.55940 2.39913 2.64755 2.49737 2.49130 2.57658 2.88943 2.06223 2.05993 2.84727 2.05805 2.06400 2.64004 2.64301 2.63261 2.04609 2.62887 2.04999 2.65238 2.64978 2.62805 2.04573 2.63153 2.04540 2.03938 2.62948 2.62470 2.04758 2.62635 2.04326 2.63133 2.04493 2.03909 1.75060 2.11764 1.91226 2.25196 2.15442 1.78694 1.79567 1.98653 1.86753 1.90636 1.90175 1.90619 1.89323 1.98791 1.88063 1.79755 1.94893 1.94469 1.89612 2.10579 2.00022 2.17630 2.10531 2.10751 2.07037 2.11248 2.08559 2.08499 2.11404 2.08910 2.07996 2.13833 2.08665 2.05418 2.07887 2.10739 2.09691 2.07755 2.10937 2.09626 1.92266 2.14112 2.21940 2.08879 2.07028 2.12412 2.11926 2.06253 2.10136 2.08542 2.08473 2.11304 2.07538 2.09848 2.10933 2.08176 2.10427 2.09714 2.08070 2.09093 2.11154 2.00722 2.12367 2.15227 1.22926 -0.94300 -2.94535 0.11798 -2.98072 -3.09557 -0.00451 1.76192 -0.33990 -2.38595 -1.31837 2.86300 0.81695 0.00642 -3.13505 3.09244 -0.04902 -3.11699 -0.02282 -1.44682 1.79328 0.00131 -3.13293 -0.00518 3.13628 0.00240 3.13650 -0.69489 2.49158 1.38759 -1.70913 -2.83029 0.35618 -1.99789 1.14190 0.13726 -3.00613 2.26113 -0.88227 3.14081 0.01650 0.00098 -3.12332 -3.13724 -0.00923 0.00258 3.13060 -0.00656 3.14049 3.11775 -0.01839 -0.00047 3.14064 -3.12855 0.01255 0.08733 -3.05701 3.13216 -0.01219 3.06572 -0.06800 0.01792 -3.11580 -3.13226 0.00876 0.00391 -3.13826 3.13573 -0.00529 -0.00538 3.13678 3.13996 -0.00066 0.00108 -3.13953 -0.01247 3.13441 3.12108 -0.01522 -3.14012 0.00485 0.00048 -3.13773 -3.13746 0.00074 -0.00113 3.13706 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00009 -0.00007 -0.00007 -0.00006 0.00008 -0.00012 0.00002 0.00042 0.00050 0.00052 0.00026 0.00033 0.00036 -0.00000 -0.00001 0.00014 0.00013 0.00006 -0.00010 0.00015 0.00015 -0.00003 -0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00021 -0.00006 -0.00030 -0.00015 -0.00032 -0.00017 -0.00023 -0.00023 -0.00024 -0.00025 -0.00026 -0.00026 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00010 -0.00004 -0.00011 -0.00004 0.00005 0.00003 0.00005 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00006 0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 3.32381 3.32506 3.31827 3.49240 3.34639 2.57056 2.73936 2.55939 2.39913 2.64755 2.49736 2.49130 2.57658 2.88941 2.06224 2.05993 2.84728 2.05805 2.06400 2.64006 2.64301 2.63261 2.04609 2.62889 2.04999 2.65236 2.64980 2.62805 2.04573 2.63153 2.04540 2.03937 2.62951 2.62469 2.04758 2.62635 2.04325 2.63135 2.04493 2.03909 1.75059 2.11759 1.91226 2.25202 2.15443 1.78694 1.79566 1.98653 1.86748 1.90642 1.90172 1.90624 1.89321 1.98790 1.88063 1.79757 1.94892 1.94471 1.89611 2.10578 2.00016 2.17636 2.10529 2.10754 2.07036 2.11248 2.08559 2.08498 2.11404 2.08911 2.07996 2.13838 2.08660 2.05418 2.07887 2.10739 2.09692 2.07755 2.10936 2.09628 1.92267 2.14114 2.21938 2.08881 2.07026 2.12412 2.11927 2.06253 2.10136 2.08541 2.08474 2.11303 2.07538 2.09847 2.10933 2.08177 2.10426 2.09715 2.08071 2.09094 2.11153 2.00723 2.12367 2.15226 1.22917 -0.94308 -2.94542 0.11792 -2.98064 -3.09569 -0.00449 1.76234 -0.33940 -2.38543 -1.31811 2.86333 0.81731 0.00642 -3.13506 3.09259 -0.04889 -3.11693 -0.02293 -1.44667 1.79343 0.00128 -3.13294 -0.00520 3.13627 0.00243 3.13651 -0.69510 2.49152 1.38729 -1.70927 -2.83061 0.35601 -1.99811 1.14167 0.13702 -3.00638 2.26087 -0.88253 3.14079 0.01650 0.00097 -3.12333 -3.13723 -0.00923 0.00259 3.13059 -0.00656 3.14049 3.11774 -0.01839 -0.00047 3.14064 -3.12854 0.01256 0.08723 -3.05705 3.13205 -0.01223 3.06577 -0.06797 0.01797 -3.11577 -3.13225 0.00876 0.00392 -3.13825 3.13571 -0.00530 -0.00539 3.13678 3.14003 -0.00059 0.00109 -3.13953 -0.01249 3.13439 3.12108 -0.01522 -3.14011 0.00487 0.00051 -3.13770 -3.13747 0.00072 -0.00114 3.13704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001068 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.080020e-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 1.7589 1.7595 1.756 1.8481 1.7708 1.3603 1.4496 1.3544 1.2696 1.401 1.3216 1.3183 1.3635 1.529 1.0913 1.0901 1.5067 1.0891 1.0922 1.3971 1.3986 1.3931 1.0827 1.3911 1.0848 1.4036 1.4022 1.3907 1.0826 1.3925 1.0824 1.0792 1.3915 1.3889 1.0835 1.3898 1.0812 1.3924 1.0821 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 100.3018 121.3316 109.5645 129.028 123.4389 102.3843 102.8842 113.82 107.0014 109.2261 108.9622 109.2169 108.4743 113.8989 107.7522 102.992 111.6652 111.4226 108.64 120.6528 114.6041 124.6929 120.6251 120.7516 118.6232 121.0361 119.4957 119.4609 121.1256 119.6969 119.173 122.5173 119.5562 117.6961 119.1104 120.7448 120.144 119.0348 120.8582 120.107 110.1604 122.6772 127.1624 119.6788 118.6181 121.7029 121.4249 118.1745 120.3991 119.4855 119.4462 121.0682 118.9104 120.2339 120.8557 119.2763 120.5655 120.1575 119.2156 119.8017 120.9824 115.0053 121.6773 123.316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 70.4314 -54.0302 -168.7563 6.7598 -170.7829 -177.3631 -0.2584 100.9507 -19.4747 -136.705 -75.5368 164.0378 46.8076 0.3676 -179.6251 177.1839 -2.8089 -178.5901 -1.3077 -82.8965 102.7473 0.0749 -179.5038 -0.297 179.6954 0.1374 179.7084 -39.8142 142.757 79.5031 -97.9257 -162.1636 20.4075 -114.4704 65.4261 7.8647 -172.2388 129.5531 -50.5504 179.955 0.9455 0.0563 -178.9531 -179.7508 -0.5286 0.1477 179.3699 -0.3761 179.9366 178.6337 -1.0536 -0.0267 179.9453 -179.2529 0.7191 5.0037 -175.1539 179.4593 -0.6982 175.6529 -3.8964 1.027 -178.5223 -179.4653 0.5018 0.224 -179.8089 179.6639 -0.3032 -0.3084 179.7245 179.9063 -0.0375 0.0622 -179.8817 -0.7145 179.5886 178.8249 -0.872 -179.9158 0.2778 0.0277 -179.7788 -179.7632 0.0422 -0.065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.5550617070 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 -0.0472473072 0.000000 9.405493 0.000000 5.422589 9.400677 0.000000 4.715956 7.006339 8.514648 0.000000 4.163759 9.039603 7.833760 3.033669 0.000000 3.049644 6.512462 5.955034 2.653288 3.619563 0.000000 5.513388 9.304772 8.991773 3.403264 1.360275 4.643985 0.000000 5.094297 11.037354 9.438634 4.392793 2.191600 5.432252 2.264700 0.000000 3.692065 7.861217 6.696046 2.779977 1.449607 2.481829 2.449981 3.604230 0.000000 5.193396 6.056269 8.668831 1.848089 4.762019 2.847725 5.245447 6.093100 4.210143 0.000000 3.433637 6.958429 6.790130 1.770808 2.495913 1.269566 3.409060 4.371344 1.529022 2.778794 0.000000 5.954947 4.549576 8.465586 2.818115 5.528466 3.133764 5.950511 7.169216 4.678485 1.506711 3.320685 0.000000 5.838142 4.020823 7.622036 3.845336 6.207593 3.107497 6.828050 7.980597 5.132205 2.523200 3.771771 1.397051 0.000000 7.135883 4.019375 9.379181 3.381514 6.008462 4.201378 6.140770 7.658927 5.236282 2.526131 4.123515 1.398622 2.404155 0.000000 2.740152 6.886391 4.556998 3.989739 4.185771 1.401021 5.334578 6.031909 2.913344 4.201607 2.352646 4.271901 3.881806 5.294963 0.000000 6.921294 2.727436 7.796615 5.002933 7.202440 4.153018 7.745711 9.107395 6.018543 3.809483 4.828282 2.428873 1.393119 2.785527 4.648217 0.000000 8.051837 2.728426 9.531520 4.650564 7.026511 5.027945 7.138569 8.821163 6.104571 3.810524 5.106880 2.429593 2.787207 1.391141 5.886030 2.423231 0.000000 3.865537 10.150041 8.171493 3.726921 1.354376 4.250005 2.217781 1.318337 2.531461 5.342628 3.294644 6.346096 6.997284 6.980702 4.746895 8.114571 8.096689 0.000000 1.758885 8.218648 4.011224 4.850705 4.483482 2.459072 5.782921 6.000061 3.480002 5.169850 3.219424 5.484479 5.089131 6.593515 1.403578 5.913154 7.255392 4.683608 0.000000 4.029091 6.129505 4.018824 4.865301 5.131138 2.422215 6.132649 7.142025 3.719928 4.917112 3.313192 4.550165 3.897285 5.382430 1.402201 4.237872 5.641057 5.886283 2.401182 0.000000 7.943080 1.759547 8.778780 5.318271 7.554675 4.992442 7.869700 9.472545 6.442206 4.296749 5.392582 2.790044 2.399981 2.398935 5.591648 1.390702 1.392546 8.596246 6.941765 5.116462 0.000000 2.715570 8.821442 2.719798 6.201094 5.578056 3.731547 6.861045 7.048621 4.566392 6.476133 4.516490 6.638881 6.060278 7.712339 2.441084 6.681632 8.217884 5.748307 1.391463 2.787168 7.740064 0.000000 4.538184 6.897636 2.729962 6.207955 6.108228 3.702508 7.153728 8.044793 4.746009 6.271784 4.578699 5.881452 5.090544 6.694352 2.434367 5.242857 6.819395 6.766046 2.779402 1.388932 6.139582 2.421336 0.000000 4.008073 8.223824 1.755960 6.766167 6.290682 4.199395 7.467545 7.993324 5.091442 6.933139 5.055514 6.793251 6.047865 7.741862 2.801044 6.382940 8.015320 6.695836 2.395318 2.399910 7.380189 1.389806 1.392442 0.000000 5.895812 10.511184 9.827252 4.160021 2.089960 5.556584 1.321551 1.363466 3.484318 5.982456 4.348708 6.897319 7.828229 7.145765 6.257407 8.846259 8.239978 2.097302 6.498477 7.199659 9.016557 7.574607 8.182400 8.340188 0.000000 4.686454 7.418256 6.950105 3.149766 2.053624 3.040458 2.506679 4.211738 1.091288 4.555204 2.147842 4.741331 5.224787 5.033770 3.409857 5.911387 5.738004 3.343636 4.193215 3.841892 6.130637 5.142306 4.849730 5.409256 3.755363 0.000000 3.135877 8.285234 5.773282 3.701074 2.080936 2.636169 3.237283 3.991821 1.090067 4.926745 2.150198 5.340321 5.550539 6.023887 2.525016 6.383528 6.798657 2.786948 2.764896 3.330093 6.947780 3.675706 4.113458 4.247178 4.117833 1.770045 0.000000 4.514272 6.537205 8.184691 2.414304 4.958607 2.598181 5.672515 6.201652 4.371289 1.089073 2.867509 2.160522 2.631698 3.430000 3.841343 4.021430 4.587148 5.339200 4.615596 4.702734 4.806442 5.907287 5.974252 6.475981 6.323298 4.914307 4.895037 0.000000 6.010122 6.538147 9.741763 2.348610 5.343178 3.900863 5.650721 6.389052 5.022476 1.092222 3.689854 2.159923 3.299424 2.791764 5.268583 4.489734 4.127831 5.826061 6.170241 6.009063 4.806382 7.498560 7.362920 8.006470 6.240374 5.354239 5.819189 1.771839 0.000000 5.121065 4.871237 7.024173 4.035105 6.195038 2.775124 6.999183 7.890800 5.113571 2.720903 3.704919 2.147932 1.082742 3.386707 3.397207 2.144026 3.869834 6.824671 4.424198 3.575711 3.380357 5.365491 4.683941 5.462448 7.922519 5.399088 5.371268 2.377149 3.568294 0.000000 7.504378 4.869191 10.133865 3.216922 5.841775 4.691151 5.760568 7.306754 5.305772 2.729337 4.328464 2.153199 3.389760 1.084807 5.892743 3.870285 2.140868 6.800852 7.140053 6.117183 3.379943 8.332890 7.463914 8.459820 6.681200 5.073209 6.221393 3.781237 2.688749 4.286567 0.000000 7.142579 2.863008 7.380966 5.877516 7.890326 4.618408 8.538108 9.831531 6.624606 4.679559 5.477446 3.411453 2.157463 3.868058 4.832177 1.082551 3.401562 8.761885 5.993482 4.231688 2.148959 6.568532 4.998414 6.126406 9.647897 6.550059 6.836128 4.703594 5.402623 2.479150 4.952800 0.000000 9.000406 2.863193 10.378924 5.341810 7.605781 5.963530 7.544713 9.359569 6.763955 4.681727 5.909103 3.412735 3.869562 2.156724 6.815415 3.400857 1.082381 8.734023 8.199583 6.516216 2.150087 9.148206 7.659337 8.897283 8.646833 6.272592 7.512806 5.545544 4.865356 4.952174 2.475191 4.290343 0.000000 2.987078 10.359479 7.598196 4.095404 2.139457 4.086244 3.243592 2.149780 2.858591 5.467464 3.406718 6.508088 6.991833 7.325647 4.408852 8.150275 8.437312 1.079192 4.066309 5.652331 8.793929 5.080840 6.425569 6.171336 3.156707 3.841450 2.788943 5.247151 6.018610 6.654789 7.272914 8.698870 9.172030 0.000000 4.878238 5.103828 4.880558 4.692585 5.354286 2.619219 6.176436 7.463463 3.913530 4.616032 3.384875 3.959224 3.297615 4.602838 2.138911 3.415343 4.694167 6.280890 3.378639 1.083534 4.142876 3.870523 2.150872 3.387203 7.340736 3.802056 3.790958 4.600324 5.682175 3.257135 5.389715 3.489338 5.526768 6.204290 0.000000 2.844494 9.879184 2.865884 6.951723 6.093827 4.605008 7.410093 7.301984 5.267170 7.277180 5.311241 7.568194 7.016050 8.686534 3.417212 7.690777 9.248615 6.047747 2.149510 3.868398 8.783454 1.081245 3.403601 2.154548 7.979946 5.929146 4.316002 6.631535 8.255152 6.255938 9.273245 7.555997 10.189978 5.252450 4.951707 0.000000 5.620260 6.637075 2.869698 6.972825 6.945140 4.571636 7.894344 8.951314 5.549582 6.962729 5.413945 6.370781 5.490411 7.042086 3.414690 5.366961 6.955061 7.699270 3.861520 2.151457 6.152504 3.399326 1.082131 2.150321 8.989861 5.482536 4.973677 6.746578 8.046237 5.203178 7.862371 4.994343 7.720119 7.424869 2.487552 4.295133 0.000000 6.961302 11.134250 10.853757 4.902401 3.130588 6.540832 2.099646 2.153957 4.471163 6.704027 5.304033 7.602988 8.627933 7.706330 7.289557 9.614211 8.786261 3.137710 7.572152 8.186780 9.671003 8.642615 9.183654 9.380745 1.079040 4.598346 5.142345 7.135192 6.837735 8.799092 7.118961 10.465649 9.087608 4.168653 8.261654 9.045714 9.955124 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551117 0.1229963 0.0770377 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= 1.10D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.57D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 666 666 666 666 666 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77364884124 -2653.77364884153 -0.000000000284 -2653.77364884 2 2.646274350399e+03 -1.157336142274e+04 3.616805609096e+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. 11717 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= 750000000 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 74.09% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 4.03D+02 6.19D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 9.95D+01 2.07D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 1.07D+00 7.05D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 7.26D-03 7.21D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 2.39D-05 4.72D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 4.61D-08 1.51D-05. 69 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 6.88D-11 5.39D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 8.04D-14 2.01D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.15D-16 1.10D-09. 1 vectors produced by pass 9 Test12= 5.81D-14 1.00D-09 XBig12= 7.65D-17 1.13D-09. 1 vectors produced by pass 10 Test12= 5.81D-14 1.00D-09 XBig12= 6.02D-17 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 759 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.256 -8.294 350.603 31.056 -13.382 202.522 440.235 -14.508 534.015 73.866 -20.675 349.464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT114931.700S Thu Jul 22 07:47:35 2021 -5.17591597e-01 3.47784119e-01 1.95605108e-01 3.10255918e+02 -8.29415949e+00 3.50602520e+02 3.10555022e+01 -1.33821582e+01 2.02521817e+02 -2.5694 -0.1961 -0.0021 -0.0013 0.0007 1.9321 10.6134 15.7506 28.9047 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 10.6071 15.7492 28.9046 31.6424 41.7382 48.3118 57.0947 64.9454 78.3206 98.7321 117.8207 135.2461 172.7379 174.7514 202.6714 243.1999 264.9970 289.9380 298.4895 322.6723 336.2173 351.6343 378.4377 397.5927 409.3011 419.1254 423.8283 445.1252 475.2082 512.0148 524.7853 547.9268 575.8504 639.0048 646.8789 649.5325 664.6504 671.3005 688.5402 690.3701 723.7397 737.3468 750.3627 803.4307 822.7264 835.0934 839.4251 845.3436 858.4180 867.0135 883.8535 892.1986 902.0716 946.7595 964.0694 968.5187 972.8204 980.1417 1028.8919 1033.3108 1066.8835 1100.8223 1103.5017 1114.5037 1137.3440 1159.4233 1167.4512 1185.8348 1188.9248 1213.9308 1220.5847 1226.7510 1246.7456 1276.2398 1282.2505 1290.6477 1307.4931 1319.9191 1343.5497 1346.1377 1372.9536 1393.6367 1410.4316 1435.9212 1445.0005 1463.7428 1469.2223 1493.3491 1522.2288 1541.7340 1582.2766 1611.8655 1619.1937 1634.3324 1688.8885 3063.8165 3075.7386 3126.0808 3126.8221 3166.4471 3183.4846 3185.8357 3199.3258 3201.3950 3204.8424 3212.6383 3248.5787 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-0.000000338 -0.000001166 -0.000000427 -0.000000687 -0.000000047 -0.000000444 -0.000002735 0.000000763 -0.000000112 0.000000280 -0.000000565 0.000000577 -0.000000921 -0.000000214 0.000000157 -0.000000022 -0.000000489 -0.000000181 0.000000094 0.000000929 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 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF12 #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_cis CONF127 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 2656.5550617070 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 -0.0472473072 0.000000 9.405493 0.000000 5.422589 9.400677 0.000000 4.715956 7.006339 8.514648 0.000000 4.163759 9.039603 7.833760 3.033669 0.000000 3.049644 6.512462 5.955034 2.653288 3.619563 0.000000 5.513388 9.304772 8.991773 3.403264 1.360275 4.643985 0.000000 5.094297 11.037354 9.438634 4.392793 2.191600 5.432252 2.264700 0.000000 3.692065 7.861217 6.696046 2.779977 1.449607 2.481829 2.449981 3.604230 0.000000 5.193396 6.056269 8.668831 1.848089 4.762019 2.847725 5.245447 6.093100 4.210143 0.000000 3.433637 6.958429 6.790130 1.770808 2.495913 1.269566 3.409060 4.371344 1.529022 2.778794 0.000000 5.954947 4.549576 8.465586 2.818115 5.528466 3.133764 5.950511 7.169216 4.678485 1.506711 3.320685 0.000000 5.838142 4.020823 7.622036 3.845336 6.207593 3.107497 6.828050 7.980597 5.132205 2.523200 3.771771 1.397051 0.000000 7.135883 4.019375 9.379181 3.381514 6.008462 4.201378 6.140770 7.658927 5.236282 2.526131 4.123515 1.398622 2.404155 0.000000 2.740152 6.886391 4.556998 3.989739 4.185771 1.401021 5.334578 6.031909 2.913344 4.201607 2.352646 4.271901 3.881806 5.294963 0.000000 6.921294 2.727436 7.796615 5.002933 7.202440 4.153018 7.745711 9.107395 6.018543 3.809483 4.828282 2.428873 1.393119 2.785527 4.648217 0.000000 8.051837 2.728426 9.531520 4.650564 7.026511 5.027945 7.138569 8.821163 6.104571 3.810524 5.106880 2.429593 2.787207 1.391141 5.886030 2.423231 0.000000 3.865537 10.150041 8.171493 3.726921 1.354376 4.250005 2.217781 1.318337 2.531461 5.342628 3.294644 6.346096 6.997284 6.980702 4.746895 8.114571 8.096689 0.000000 1.758885 8.218648 4.011224 4.850705 4.483482 2.459072 5.782921 6.000061 3.480002 5.169850 3.219424 5.484479 5.089131 6.593515 1.403578 5.913154 7.255392 4.683608 0.000000 4.029091 6.129505 4.018824 4.865301 5.131138 2.422215 6.132649 7.142025 3.719928 4.917112 3.313192 4.550165 3.897285 5.382430 1.402201 4.237872 5.641057 5.886283 2.401182 0.000000 7.943080 1.759547 8.778780 5.318271 7.554675 4.992442 7.869700 9.472545 6.442206 4.296749 5.392582 2.790044 2.399981 2.398935 5.591648 1.390702 1.392546 8.596246 6.941765 5.116462 0.000000 2.715570 8.821442 2.719798 6.201094 5.578056 3.731547 6.861045 7.048621 4.566392 6.476133 4.516490 6.638881 6.060278 7.712339 2.441084 6.681632 8.217884 5.748307 1.391463 2.787168 7.740064 0.000000 4.538184 6.897636 2.729962 6.207955 6.108228 3.702508 7.153728 8.044793 4.746009 6.271784 4.578699 5.881452 5.090544 6.694352 2.434367 5.242857 6.819395 6.766046 2.779402 1.388932 6.139582 2.421336 0.000000 4.008073 8.223824 1.755960 6.766167 6.290682 4.199395 7.467545 7.993324 5.091442 6.933139 5.055514 6.793251 6.047865 7.741862 2.801044 6.382940 8.015320 6.695836 2.395318 2.399910 7.380189 1.389806 1.392442 0.000000 5.895812 10.511184 9.827252 4.160021 2.089960 5.556584 1.321551 1.363466 3.484318 5.982456 4.348708 6.897319 7.828229 7.145765 6.257407 8.846259 8.239978 2.097302 6.498477 7.199659 9.016557 7.574607 8.182400 8.340188 0.000000 4.686454 7.418256 6.950105 3.149766 2.053624 3.040458 2.506679 4.211738 1.091288 4.555204 2.147842 4.741331 5.224787 5.033770 3.409857 5.911387 5.738004 3.343636 4.193215 3.841892 6.130637 5.142306 4.849730 5.409256 3.755363 0.000000 3.135877 8.285234 5.773282 3.701074 2.080936 2.636169 3.237283 3.991821 1.090067 4.926745 2.150198 5.340321 5.550539 6.023887 2.525016 6.383528 6.798657 2.786948 2.764896 3.330093 6.947780 3.675706 4.113458 4.247178 4.117833 1.770045 0.000000 4.514272 6.537205 8.184691 2.414304 4.958607 2.598181 5.672515 6.201652 4.371289 1.089073 2.867509 2.160522 2.631698 3.430000 3.841343 4.021430 4.587148 5.339200 4.615596 4.702734 4.806442 5.907287 5.974252 6.475981 6.323298 4.914307 4.895037 0.000000 6.010122 6.538147 9.741763 2.348610 5.343178 3.900863 5.650721 6.389052 5.022476 1.092222 3.689854 2.159923 3.299424 2.791764 5.268583 4.489734 4.127831 5.826061 6.170241 6.009063 4.806382 7.498560 7.362920 8.006470 6.240374 5.354239 5.819189 1.771839 0.000000 5.121065 4.871237 7.024173 4.035105 6.195038 2.775124 6.999183 7.890800 5.113571 2.720903 3.704919 2.147932 1.082742 3.386707 3.397207 2.144026 3.869834 6.824671 4.424198 3.575711 3.380357 5.365491 4.683941 5.462448 7.922519 5.399088 5.371268 2.377149 3.568294 0.000000 7.504378 4.869191 10.133865 3.216922 5.841775 4.691151 5.760568 7.306754 5.305772 2.729337 4.328464 2.153199 3.389760 1.084807 5.892743 3.870285 2.140868 6.800852 7.140053 6.117183 3.379943 8.332890 7.463914 8.459820 6.681200 5.073209 6.221393 3.781237 2.688749 4.286567 0.000000 7.142579 2.863008 7.380966 5.877516 7.890326 4.618408 8.538108 9.831531 6.624606 4.679559 5.477446 3.411453 2.157463 3.868058 4.832177 1.082551 3.401562 8.761885 5.993482 4.231688 2.148959 6.568532 4.998414 6.126406 9.647897 6.550059 6.836128 4.703594 5.402623 2.479150 4.952800 0.000000 9.000406 2.863193 10.378924 5.341810 7.605781 5.963530 7.544713 9.359569 6.763955 4.681727 5.909103 3.412735 3.869562 2.156724 6.815415 3.400857 1.082381 8.734023 8.199583 6.516216 2.150087 9.148206 7.659337 8.897283 8.646833 6.272592 7.512806 5.545544 4.865356 4.952174 2.475191 4.290343 0.000000 2.987078 10.359479 7.598196 4.095404 2.139457 4.086244 3.243592 2.149780 2.858591 5.467464 3.406718 6.508088 6.991833 7.325647 4.408852 8.150275 8.437312 1.079192 4.066309 5.652331 8.793929 5.080840 6.425569 6.171336 3.156707 3.841450 2.788943 5.247151 6.018610 6.654789 7.272914 8.698870 9.172030 0.000000 4.878238 5.103828 4.880558 4.692585 5.354286 2.619219 6.176436 7.463463 3.913530 4.616032 3.384875 3.959224 3.297615 4.602838 2.138911 3.415343 4.694167 6.280890 3.378639 1.083534 4.142876 3.870523 2.150872 3.387203 7.340736 3.802056 3.790958 4.600324 5.682175 3.257135 5.389715 3.489338 5.526768 6.204290 0.000000 2.844494 9.879184 2.865884 6.951723 6.093827 4.605008 7.410093 7.301984 5.267170 7.277180 5.311241 7.568194 7.016050 8.686534 3.417212 7.690777 9.248615 6.047747 2.149510 3.868398 8.783454 1.081245 3.403601 2.154548 7.979946 5.929146 4.316002 6.631535 8.255152 6.255938 9.273245 7.555997 10.189978 5.252450 4.951707 0.000000 5.620260 6.637075 2.869698 6.972825 6.945140 4.571636 7.894344 8.951314 5.549582 6.962729 5.413945 6.370781 5.490411 7.042086 3.414690 5.366961 6.955061 7.699270 3.861520 2.151457 6.152504 3.399326 1.082131 2.150321 8.989861 5.482536 4.973677 6.746578 8.046237 5.203178 7.862371 4.994343 7.720119 7.424869 2.487552 4.295133 0.000000 6.961302 11.134250 10.853757 4.902401 3.130588 6.540832 2.099646 2.153957 4.471163 6.704027 5.304033 7.602988 8.627933 7.706330 7.289557 9.614211 8.786261 3.137710 7.572152 8.186780 9.671003 8.642615 9.183654 9.380745 1.079040 4.598346 5.142345 7.135192 6.837735 8.799092 7.118961 10.465649 9.087608 4.168653 8.261654 9.045714 9.955124 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551117 0.1229963 0.0770377 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= 1.10D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.57D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 666 666 666 666 666 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77364884132 -2653.77364884152 -0.000000000199 -2653.77364884 2 2.646274350565e+03 -1.157336142293e+04 3.616805609122e+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. PT1256.500S Thu Jul 22 07:48:54 2021 GINC-CIBELES2-323 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF127 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7736488 RMSD=6.159e-10 Dipole=0.4819519,0.3552419,-0.2619957 Quadrupole=-2.313473,-2.9440642,5.2575371,-10.4578159,0.6626307,2.7687268 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.8570730336 -0.6351195925 -2.0113077644 0 5.5857260156 2.2722837336 0.9432575202 0 -3.2361561344 4.7129070763 -1.1992852544 0 0.6777529021 -2.6909908151 0.3378704956 0 -2.0619571986 -2.4985428159 1.6263198115 0 -0.170509809 -0.3565530863 -0.5952886111 0 -1.7009835786 -3.2379827369 2.7094976494 0 -3.234390692 -4.3428407759 1.4617734745 0 -1.4481576859 -1.2143005173 1.3518534898 0 1.9635773401 -2.2169595795 -0.9020417113 0 -0.3689992945 -1.2643031007 0.2698061684 0 2.8695081025 -1.1025965078 -0.4463407392 0 2.8569884592 0.13491097 -1.0945459247 0 3.7383003155 -1.2839962089 0.6346025671 0 -0.9437488965 0.808446815 -0.6832487439 0 3.6902715421 1.1714460872 -0.6798003802 0 4.5743554798 -0.2588407661 1.0651139207 0 -2.974554348 -3.1813916233 0.8947334918 0 -2.1752162431 0.8476890981 -1.3555438859 0 -0.4331753277 2.0165710706 -0.1873477252 0 4.5392922229 0.9652896243 0.4021953437 0 -2.8820481564 2.0351750469 -1.5181297376 0 -1.1273755752 3.2106114289 -0.3339255139 0 -2.3498259888 3.2101248842 -1.0006419043 0 -2.4313749363 -4.3296520094 2.5636038275 0 -0.9991927909 -0.8693258166 2.2847690399 0 -2.219894809 -0.5034338936 1.0563273742 0 1.4528612312 -1.9656997274 -1.8305443927 0 2.5176225583 -3.1466966515 -1.0489170166 0 2.1777746481 0.2963665562 -1.9221520752 0 3.7549529479 -2.2345526168 1.1570702628 0 3.6774308852 2.1281815695 -1.1861696416 0 5.2444147671 -0.4036849815 1.902723119 0 -3.4010755044 -2.7908397957 -0.0164221836 0 0.5285139808 1.9991467997 0.3115462437 0 -3.8297855984 2.0377501299 -2.0385886018 0 -0.7233877969 4.1339579976 0.0600705585 0 -2.3894750729 -5.138875763 3.2761540428 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF12 #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_cis CONF127 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 2656.5550617070 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 -0.0472473072 0.000000 9.405493 0.000000 5.422589 9.400677 0.000000 4.715956 7.006339 8.514648 0.000000 4.163759 9.039603 7.833760 3.033669 0.000000 3.049644 6.512462 5.955034 2.653288 3.619563 0.000000 5.513388 9.304772 8.991773 3.403264 1.360275 4.643985 0.000000 5.094297 11.037354 9.438634 4.392793 2.191600 5.432252 2.264700 0.000000 3.692065 7.861217 6.696046 2.779977 1.449607 2.481829 2.449981 3.604230 0.000000 5.193396 6.056269 8.668831 1.848089 4.762019 2.847725 5.245447 6.093100 4.210143 0.000000 3.433637 6.958429 6.790130 1.770808 2.495913 1.269566 3.409060 4.371344 1.529022 2.778794 0.000000 5.954947 4.549576 8.465586 2.818115 5.528466 3.133764 5.950511 7.169216 4.678485 1.506711 3.320685 0.000000 5.838142 4.020823 7.622036 3.845336 6.207593 3.107497 6.828050 7.980597 5.132205 2.523200 3.771771 1.397051 0.000000 7.135883 4.019375 9.379181 3.381514 6.008462 4.201378 6.140770 7.658927 5.236282 2.526131 4.123515 1.398622 2.404155 0.000000 2.740152 6.886391 4.556998 3.989739 4.185771 1.401021 5.334578 6.031909 2.913344 4.201607 2.352646 4.271901 3.881806 5.294963 0.000000 6.921294 2.727436 7.796615 5.002933 7.202440 4.153018 7.745711 9.107395 6.018543 3.809483 4.828282 2.428873 1.393119 2.785527 4.648217 0.000000 8.051837 2.728426 9.531520 4.650564 7.026511 5.027945 7.138569 8.821163 6.104571 3.810524 5.106880 2.429593 2.787207 1.391141 5.886030 2.423231 0.000000 3.865537 10.150041 8.171493 3.726921 1.354376 4.250005 2.217781 1.318337 2.531461 5.342628 3.294644 6.346096 6.997284 6.980702 4.746895 8.114571 8.096689 0.000000 1.758885 8.218648 4.011224 4.850705 4.483482 2.459072 5.782921 6.000061 3.480002 5.169850 3.219424 5.484479 5.089131 6.593515 1.403578 5.913154 7.255392 4.683608 0.000000 4.029091 6.129505 4.018824 4.865301 5.131138 2.422215 6.132649 7.142025 3.719928 4.917112 3.313192 4.550165 3.897285 5.382430 1.402201 4.237872 5.641057 5.886283 2.401182 0.000000 7.943080 1.759547 8.778780 5.318271 7.554675 4.992442 7.869700 9.472545 6.442206 4.296749 5.392582 2.790044 2.399981 2.398935 5.591648 1.390702 1.392546 8.596246 6.941765 5.116462 0.000000 2.715570 8.821442 2.719798 6.201094 5.578056 3.731547 6.861045 7.048621 4.566392 6.476133 4.516490 6.638881 6.060278 7.712339 2.441084 6.681632 8.217884 5.748307 1.391463 2.787168 7.740064 0.000000 4.538184 6.897636 2.729962 6.207955 6.108228 3.702508 7.153728 8.044793 4.746009 6.271784 4.578699 5.881452 5.090544 6.694352 2.434367 5.242857 6.819395 6.766046 2.779402 1.388932 6.139582 2.421336 0.000000 4.008073 8.223824 1.755960 6.766167 6.290682 4.199395 7.467545 7.993324 5.091442 6.933139 5.055514 6.793251 6.047865 7.741862 2.801044 6.382940 8.015320 6.695836 2.395318 2.399910 7.380189 1.389806 1.392442 0.000000 5.895812 10.511184 9.827252 4.160021 2.089960 5.556584 1.321551 1.363466 3.484318 5.982456 4.348708 6.897319 7.828229 7.145765 6.257407 8.846259 8.239978 2.097302 6.498477 7.199659 9.016557 7.574607 8.182400 8.340188 0.000000 4.686454 7.418256 6.950105 3.149766 2.053624 3.040458 2.506679 4.211738 1.091288 4.555204 2.147842 4.741331 5.224787 5.033770 3.409857 5.911387 5.738004 3.343636 4.193215 3.841892 6.130637 5.142306 4.849730 5.409256 3.755363 0.000000 3.135877 8.285234 5.773282 3.701074 2.080936 2.636169 3.237283 3.991821 1.090067 4.926745 2.150198 5.340321 5.550539 6.023887 2.525016 6.383528 6.798657 2.786948 2.764896 3.330093 6.947780 3.675706 4.113458 4.247178 4.117833 1.770045 0.000000 4.514272 6.537205 8.184691 2.414304 4.958607 2.598181 5.672515 6.201652 4.371289 1.089073 2.867509 2.160522 2.631698 3.430000 3.841343 4.021430 4.587148 5.339200 4.615596 4.702734 4.806442 5.907287 5.974252 6.475981 6.323298 4.914307 4.895037 0.000000 6.010122 6.538147 9.741763 2.348610 5.343178 3.900863 5.650721 6.389052 5.022476 1.092222 3.689854 2.159923 3.299424 2.791764 5.268583 4.489734 4.127831 5.826061 6.170241 6.009063 4.806382 7.498560 7.362920 8.006470 6.240374 5.354239 5.819189 1.771839 0.000000 5.121065 4.871237 7.024173 4.035105 6.195038 2.775124 6.999183 7.890800 5.113571 2.720903 3.704919 2.147932 1.082742 3.386707 3.397207 2.144026 3.869834 6.824671 4.424198 3.575711 3.380357 5.365491 4.683941 5.462448 7.922519 5.399088 5.371268 2.377149 3.568294 0.000000 7.504378 4.869191 10.133865 3.216922 5.841775 4.691151 5.760568 7.306754 5.305772 2.729337 4.328464 2.153199 3.389760 1.084807 5.892743 3.870285 2.140868 6.800852 7.140053 6.117183 3.379943 8.332890 7.463914 8.459820 6.681200 5.073209 6.221393 3.781237 2.688749 4.286567 0.000000 7.142579 2.863008 7.380966 5.877516 7.890326 4.618408 8.538108 9.831531 6.624606 4.679559 5.477446 3.411453 2.157463 3.868058 4.832177 1.082551 3.401562 8.761885 5.993482 4.231688 2.148959 6.568532 4.998414 6.126406 9.647897 6.550059 6.836128 4.703594 5.402623 2.479150 4.952800 0.000000 9.000406 2.863193 10.378924 5.341810 7.605781 5.963530 7.544713 9.359569 6.763955 4.681727 5.909103 3.412735 3.869562 2.156724 6.815415 3.400857 1.082381 8.734023 8.199583 6.516216 2.150087 9.148206 7.659337 8.897283 8.646833 6.272592 7.512806 5.545544 4.865356 4.952174 2.475191 4.290343 0.000000 2.987078 10.359479 7.598196 4.095404 2.139457 4.086244 3.243592 2.149780 2.858591 5.467464 3.406718 6.508088 6.991833 7.325647 4.408852 8.150275 8.437312 1.079192 4.066309 5.652331 8.793929 5.080840 6.425569 6.171336 3.156707 3.841450 2.788943 5.247151 6.018610 6.654789 7.272914 8.698870 9.172030 0.000000 4.878238 5.103828 4.880558 4.692585 5.354286 2.619219 6.176436 7.463463 3.913530 4.616032 3.384875 3.959224 3.297615 4.602838 2.138911 3.415343 4.694167 6.280890 3.378639 1.083534 4.142876 3.870523 2.150872 3.387203 7.340736 3.802056 3.790958 4.600324 5.682175 3.257135 5.389715 3.489338 5.526768 6.204290 0.000000 2.844494 9.879184 2.865884 6.951723 6.093827 4.605008 7.410093 7.301984 5.267170 7.277180 5.311241 7.568194 7.016050 8.686534 3.417212 7.690777 9.248615 6.047747 2.149510 3.868398 8.783454 1.081245 3.403601 2.154548 7.979946 5.929146 4.316002 6.631535 8.255152 6.255938 9.273245 7.555997 10.189978 5.252450 4.951707 0.000000 5.620260 6.637075 2.869698 6.972825 6.945140 4.571636 7.894344 8.951314 5.549582 6.962729 5.413945 6.370781 5.490411 7.042086 3.414690 5.366961 6.955061 7.699270 3.861520 2.151457 6.152504 3.399326 1.082131 2.150321 8.989861 5.482536 4.973677 6.746578 8.046237 5.203178 7.862371 4.994343 7.720119 7.424869 2.487552 4.295133 0.000000 6.961302 11.134250 10.853757 4.902401 3.130588 6.540832 2.099646 2.153957 4.471163 6.704027 5.304033 7.602988 8.627933 7.706330 7.289557 9.614211 8.786261 3.137710 7.572152 8.186780 9.671003 8.642615 9.183654 9.380745 1.079040 4.598346 5.142345 7.135192 6.837735 8.799092 7.118961 10.465649 9.087608 4.168653 8.261654 9.045714 9.955124 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551117 0.1229963 0.0770377 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= 1.10D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.57D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 666 666 666 666 666 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77364884133 -2653.77364884142 -0.000000000087 -2653.77364884 2 2.646274350565e+03 -1.157336142293e+04 3.616805609122e+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 4.2214 293.71 0.0286 0.000 105 106 0.62263 105 107 -0.18057 105 108 0.12535 105 109 -0.17890 -2653.61851621 2 Singlet-A 4.6072 269.11 0.0294 0.000 101 106 0.10033 101 109 0.15440 105 106 0.22802 105 107 0.56884 105 108 -0.18168 105 109 0.12082 3 Singlet-A 4.8120 257.66 0.1104 0.000 104 106 0.62522 104 107 -0.14738 105 106 -0.13985 105 107 0.10592 105 108 0.10089 105 109 -0.13784 4 Singlet-A 4.9010 252.98 0.0033 0.000 103 107 -0.11702 103 108 -0.11687 104 106 -0.14938 104 110 0.22304 105 107 0.20161 105 108 0.52808 105 110 -0.12816 5 Singlet-A 4.9682 249.56 0.0734 0.000 103 106 0.44682 103 107 -0.23501 103 108 -0.13750 104 106 0.15068 104 107 0.17739 104 110 0.15756 105 107 -0.16513 105 108 -0.22358 105 110 -0.18914 6 Singlet-A 5.0518 245.42 0.0296 0.000 103 106 0.46849 103 107 0.22453 103 108 0.21487 104 107 -0.34215 105 108 0.13352 7 Singlet-A 5.0769 244.21 0.0411 0.000 102 107 -0.12235 102 108 -0.12438 103 108 0.11200 104 106 0.15802 104 107 0.41182 104 108 0.12920 104 110 -0.19888 105 108 0.22380 105 109 0.24709 105 110 0.23809 8 Singlet-A 5.1414 241.15 0.1302 0.000 101 107 -0.10160 102 108 0.10786 103 108 0.15050 104 108 -0.32838 104 109 0.16736 104 110 0.16782 105 107 -0.12641 105 109 0.42309 105 110 -0.11206 9 Singlet-A 5.1845 239.14 0.0168 0.000 101 106 -0.10861 103 106 -0.11517 103 107 -0.22175 103 108 -0.23976 104 107 -0.28737 104 108 0.28632 104 110 0.15186 105 109 0.29034 105 110 0.25693 10 Singlet-A 5.2255 237.27 0.0017 0.000 105 110 0.13931 105 111 0.48862 105 112 -0.40892 PT51982.800S Thu Jul 22 08:43:05 2021 GINC-CIBELES2-323 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF127 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7736488 RMSD=6.056e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.8570730336 -0.6351195925 -2.0113077644 0 5.5857260156 2.2722837336 0.9432575202 0 -3.2361561344 4.7129070763 -1.1992852544 0 0.6777529021 -2.6909908151 0.3378704956 0 -2.0619571986 -2.4985428159 1.6263198115 0 -0.170509809 -0.3565530863 -0.5952886111 0 -1.7009835786 -3.2379827369 2.7094976494 0 -3.234390692 -4.3428407759 1.4617734745 0 -1.4481576859 -1.2143005173 1.3518534898 0 1.9635773401 -2.2169595795 -0.9020417113 0 -0.3689992945 -1.2643031007 0.2698061684 0 2.8695081025 -1.1025965078 -0.4463407392 0 2.8569884592 0.13491097 -1.0945459247 0 3.7383003155 -1.2839962089 0.6346025671 0 -0.9437488965 0.808446815 -0.6832487439 0 3.6902715421 1.1714460872 -0.6798003802 0 4.5743554798 -0.2588407661 1.0651139207 0 -2.974554348 -3.1813916233 0.8947334918 0 -2.1752162431 0.8476890981 -1.3555438859 0 -0.4331753277 2.0165710706 -0.1873477252 0 4.5392922229 0.9652896243 0.4021953437 0 -2.8820481564 2.0351750469 -1.5181297376 0 -1.1273755752 3.2106114289 -0.3339255139 0 -2.3498259888 3.2101248842 -1.0006419043 0 -2.4313749363 -4.3296520094 2.5636038275 0 -0.9991927909 -0.8693258166 2.2847690399 0 -2.219894809 -0.5034338936 1.0563273742 0 1.4528612312 -1.9656997274 -1.8305443927 0 2.5176225583 -3.1466966515 -1.0489170166 0 2.1777746481 0.2963665562 -1.9221520752 0 3.7549529479 -2.2345526168 1.1570702628 0 3.6774308852 2.1281815695 -1.1861696416 0 5.2444147671 -0.4036849815 1.902723119 0 -3.4010755044 -2.7908397957 -0.0164221836 0 0.5285139808 1.9991467997 0.3115462437 0 -3.8297855984 2.0377501299 -2.0385886018 0 -0.7233877969 4.1339579976 0.0600705585 0 -2.3894750729 -5.138875763 3.2761540428 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF12 #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_cis CONF127 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 2656.5550617070 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 -0.0472473072 0.000000 9.405493 0.000000 5.422589 9.400677 0.000000 4.715956 7.006339 8.514648 0.000000 4.163759 9.039603 7.833760 3.033669 0.000000 3.049644 6.512462 5.955034 2.653288 3.619563 0.000000 5.513388 9.304772 8.991773 3.403264 1.360275 4.643985 0.000000 5.094297 11.037354 9.438634 4.392793 2.191600 5.432252 2.264700 0.000000 3.692065 7.861217 6.696046 2.779977 1.449607 2.481829 2.449981 3.604230 0.000000 5.193396 6.056269 8.668831 1.848089 4.762019 2.847725 5.245447 6.093100 4.210143 0.000000 3.433637 6.958429 6.790130 1.770808 2.495913 1.269566 3.409060 4.371344 1.529022 2.778794 0.000000 5.954947 4.549576 8.465586 2.818115 5.528466 3.133764 5.950511 7.169216 4.678485 1.506711 3.320685 0.000000 5.838142 4.020823 7.622036 3.845336 6.207593 3.107497 6.828050 7.980597 5.132205 2.523200 3.771771 1.397051 0.000000 7.135883 4.019375 9.379181 3.381514 6.008462 4.201378 6.140770 7.658927 5.236282 2.526131 4.123515 1.398622 2.404155 0.000000 2.740152 6.886391 4.556998 3.989739 4.185771 1.401021 5.334578 6.031909 2.913344 4.201607 2.352646 4.271901 3.881806 5.294963 0.000000 6.921294 2.727436 7.796615 5.002933 7.202440 4.153018 7.745711 9.107395 6.018543 3.809483 4.828282 2.428873 1.393119 2.785527 4.648217 0.000000 8.051837 2.728426 9.531520 4.650564 7.026511 5.027945 7.138569 8.821163 6.104571 3.810524 5.106880 2.429593 2.787207 1.391141 5.886030 2.423231 0.000000 3.865537 10.150041 8.171493 3.726921 1.354376 4.250005 2.217781 1.318337 2.531461 5.342628 3.294644 6.346096 6.997284 6.980702 4.746895 8.114571 8.096689 0.000000 1.758885 8.218648 4.011224 4.850705 4.483482 2.459072 5.782921 6.000061 3.480002 5.169850 3.219424 5.484479 5.089131 6.593515 1.403578 5.913154 7.255392 4.683608 0.000000 4.029091 6.129505 4.018824 4.865301 5.131138 2.422215 6.132649 7.142025 3.719928 4.917112 3.313192 4.550165 3.897285 5.382430 1.402201 4.237872 5.641057 5.886283 2.401182 0.000000 7.943080 1.759547 8.778780 5.318271 7.554675 4.992442 7.869700 9.472545 6.442206 4.296749 5.392582 2.790044 2.399981 2.398935 5.591648 1.390702 1.392546 8.596246 6.941765 5.116462 0.000000 2.715570 8.821442 2.719798 6.201094 5.578056 3.731547 6.861045 7.048621 4.566392 6.476133 4.516490 6.638881 6.060278 7.712339 2.441084 6.681632 8.217884 5.748307 1.391463 2.787168 7.740064 0.000000 4.538184 6.897636 2.729962 6.207955 6.108228 3.702508 7.153728 8.044793 4.746009 6.271784 4.578699 5.881452 5.090544 6.694352 2.434367 5.242857 6.819395 6.766046 2.779402 1.388932 6.139582 2.421336 0.000000 4.008073 8.223824 1.755960 6.766167 6.290682 4.199395 7.467545 7.993324 5.091442 6.933139 5.055514 6.793251 6.047865 7.741862 2.801044 6.382940 8.015320 6.695836 2.395318 2.399910 7.380189 1.389806 1.392442 0.000000 5.895812 10.511184 9.827252 4.160021 2.089960 5.556584 1.321551 1.363466 3.484318 5.982456 4.348708 6.897319 7.828229 7.145765 6.257407 8.846259 8.239978 2.097302 6.498477 7.199659 9.016557 7.574607 8.182400 8.340188 0.000000 4.686454 7.418256 6.950105 3.149766 2.053624 3.040458 2.506679 4.211738 1.091288 4.555204 2.147842 4.741331 5.224787 5.033770 3.409857 5.911387 5.738004 3.343636 4.193215 3.841892 6.130637 5.142306 4.849730 5.409256 3.755363 0.000000 3.135877 8.285234 5.773282 3.701074 2.080936 2.636169 3.237283 3.991821 1.090067 4.926745 2.150198 5.340321 5.550539 6.023887 2.525016 6.383528 6.798657 2.786948 2.764896 3.330093 6.947780 3.675706 4.113458 4.247178 4.117833 1.770045 0.000000 4.514272 6.537205 8.184691 2.414304 4.958607 2.598181 5.672515 6.201652 4.371289 1.089073 2.867509 2.160522 2.631698 3.430000 3.841343 4.021430 4.587148 5.339200 4.615596 4.702734 4.806442 5.907287 5.974252 6.475981 6.323298 4.914307 4.895037 0.000000 6.010122 6.538147 9.741763 2.348610 5.343178 3.900863 5.650721 6.389052 5.022476 1.092222 3.689854 2.159923 3.299424 2.791764 5.268583 4.489734 4.127831 5.826061 6.170241 6.009063 4.806382 7.498560 7.362920 8.006470 6.240374 5.354239 5.819189 1.771839 0.000000 5.121065 4.871237 7.024173 4.035105 6.195038 2.775124 6.999183 7.890800 5.113571 2.720903 3.704919 2.147932 1.082742 3.386707 3.397207 2.144026 3.869834 6.824671 4.424198 3.575711 3.380357 5.365491 4.683941 5.462448 7.922519 5.399088 5.371268 2.377149 3.568294 0.000000 7.504378 4.869191 10.133865 3.216922 5.841775 4.691151 5.760568 7.306754 5.305772 2.729337 4.328464 2.153199 3.389760 1.084807 5.892743 3.870285 2.140868 6.800852 7.140053 6.117183 3.379943 8.332890 7.463914 8.459820 6.681200 5.073209 6.221393 3.781237 2.688749 4.286567 0.000000 7.142579 2.863008 7.380966 5.877516 7.890326 4.618408 8.538108 9.831531 6.624606 4.679559 5.477446 3.411453 2.157463 3.868058 4.832177 1.082551 3.401562 8.761885 5.993482 4.231688 2.148959 6.568532 4.998414 6.126406 9.647897 6.550059 6.836128 4.703594 5.402623 2.479150 4.952800 0.000000 9.000406 2.863193 10.378924 5.341810 7.605781 5.963530 7.544713 9.359569 6.763955 4.681727 5.909103 3.412735 3.869562 2.156724 6.815415 3.400857 1.082381 8.734023 8.199583 6.516216 2.150087 9.148206 7.659337 8.897283 8.646833 6.272592 7.512806 5.545544 4.865356 4.952174 2.475191 4.290343 0.000000 2.987078 10.359479 7.598196 4.095404 2.139457 4.086244 3.243592 2.149780 2.858591 5.467464 3.406718 6.508088 6.991833 7.325647 4.408852 8.150275 8.437312 1.079192 4.066309 5.652331 8.793929 5.080840 6.425569 6.171336 3.156707 3.841450 2.788943 5.247151 6.018610 6.654789 7.272914 8.698870 9.172030 0.000000 4.878238 5.103828 4.880558 4.692585 5.354286 2.619219 6.176436 7.463463 3.913530 4.616032 3.384875 3.959224 3.297615 4.602838 2.138911 3.415343 4.694167 6.280890 3.378639 1.083534 4.142876 3.870523 2.150872 3.387203 7.340736 3.802056 3.790958 4.600324 5.682175 3.257135 5.389715 3.489338 5.526768 6.204290 0.000000 2.844494 9.879184 2.865884 6.951723 6.093827 4.605008 7.410093 7.301984 5.267170 7.277180 5.311241 7.568194 7.016050 8.686534 3.417212 7.690777 9.248615 6.047747 2.149510 3.868398 8.783454 1.081245 3.403601 2.154548 7.979946 5.929146 4.316002 6.631535 8.255152 6.255938 9.273245 7.555997 10.189978 5.252450 4.951707 0.000000 5.620260 6.637075 2.869698 6.972825 6.945140 4.571636 7.894344 8.951314 5.549582 6.962729 5.413945 6.370781 5.490411 7.042086 3.414690 5.366961 6.955061 7.699270 3.861520 2.151457 6.152504 3.399326 1.082131 2.150321 8.989861 5.482536 4.973677 6.746578 8.046237 5.203178 7.862371 4.994343 7.720119 7.424869 2.487552 4.295133 0.000000 6.961302 11.134250 10.853757 4.902401 3.130588 6.540832 2.099646 2.153957 4.471163 6.704027 5.304033 7.602988 8.627933 7.706330 7.289557 9.614211 8.786261 3.137710 7.572152 8.186780 9.671003 8.642615 9.183654 9.380745 1.079040 4.598346 5.142345 7.135192 6.837735 8.799092 7.118961 10.465649 9.087608 4.168653 8.261654 9.045714 9.955124 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551117 0.1229963 0.0770377 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= 1.02D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 8.99D-07 NBFU= 1120 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= 1228 1228 1228 1228 1228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77748374633 -2653.85744555468 -0.079961808350 -2653.85703416149 0.000411393182 -2653.85808954088 -0.001055379386 -2653.85812894316 -0.000039402282 -2653.85813768074 -0.000008737583 -2653.85813956216 -0.000001881415 -2653.85813962429 -0.000000062128 -2653.85813965274 -0.000000028456 -2653.85813965458 -0.000000001832 -2653.85813965484 -0.000000000264 -2653.85813965488 -0.000000000038 -2653.85813965457 0.000000000309 -2653.85813965 13 2.645893778354e+03 -1.157358605093e+04 3.617326318518e+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. PT48989S Thu Jul 22 09:34:08 2021 GINC-CIBELES2-323 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cis CONF127 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8581397 RMSD=5.093e-09 Dipole=0.4930174,0.3103513,-0.2696299 Quadrupole=-2.3150824,-2.998876,5.3139584,-10.2214415,0.5264401,2.6963268 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.8570730336 -0.6351195925 -2.0113077644 0 5.5857260156 2.2722837336 0.9432575202 0 -3.2361561344 4.7129070763 -1.1992852544 0 0.6777529021 -2.6909908151 0.3378704956 0 -2.0619571986 -2.4985428159 1.6263198115 0 -0.170509809 -0.3565530863 -0.5952886111 0 -1.7009835786 -3.2379827369 2.7094976494 0 -3.234390692 -4.3428407759 1.4617734745 0 -1.4481576859 -1.2143005173 1.3518534898 0 1.9635773401 -2.2169595795 -0.9020417113 0 -0.3689992945 -1.2643031007 0.2698061684 0 2.8695081025 -1.1025965078 -0.4463407392 0 2.8569884592 0.13491097 -1.0945459247 0 3.7383003155 -1.2839962089 0.6346025671 0 -0.9437488965 0.808446815 -0.6832487439 0 3.6902715421 1.1714460872 -0.6798003802 0 4.5743554798 -0.2588407661 1.0651139207 0 -2.974554348 -3.1813916233 0.8947334918 0 -2.1752162431 0.8476890981 -1.3555438859 0 -0.4331753277 2.0165710706 -0.1873477252 0 4.5392922229 0.9652896243 0.4021953437 0 -2.8820481564 2.0351750469 -1.5181297376 0 -1.1273755752 3.2106114289 -0.3339255139 0 -2.3498259888 3.2101248842 -1.0006419043 0 -2.4313749363 -4.3296520094 2.5636038275 0 -0.9991927909 -0.8693258166 2.2847690399 0 -2.219894809 -0.5034338936 1.0563273742 0 1.4528612312 -1.9656997274 -1.8305443927 0 2.5176225583 -3.1466966515 -1.0489170166 0 2.1777746481 0.2963665562 -1.9221520752 0 3.7549529479 -2.2345526168 1.1570702628 0 3.6774308852 2.1281815695 -1.1861696416 0 5.2444147671 -0.4036849815 1.902723119 0 -3.4010755044 -2.7908397957 -0.0164221836 0 0.5285139808 1.9991467997 0.3115462437 0 -3.8297855984 2.0377501299 -2.0385886018 0 -0.7233877969 4.1339579976 0.0600705585 0 -2.3894750729 -5.138875763 3.2761540428