Gaussian 16 GINC-BELVIS7 PAULAPLA Optimization imibenconazole_cis CONF142 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-2564641/Gau-11741.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564641/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF142/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 CONF142 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 1.7244 1.7261 1.7257 1.8207 1.7609 1.3382 1.4425 1.3409 1.2644 1.394 1.3116 1.3083 1.3477 1.5081 1.0877 1.09 1.5015 1.0929 1.0887 1.3918 1.391 1.3837 1.0831 1.3872 1.0837 1.3933 1.3919 1.3876 1.0812 1.3841 1.0811 1.0794 1.385 1.3825 1.0819 1.3839 1.0808 1.3862 1.0808 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 105.6543 121.8887 109.6538 128.4413 121.0337 102.6337 102.8242 111.4525 107.6835 110.1951 112.1981 107.0215 108.2542 115.3747 102.1062 110.59 110.3675 111.1843 106.5136 121.3656 121.446 117.0868 121.6954 119.6259 118.6601 120.9168 119.8662 119.2135 121.0138 119.6032 119.3741 121.184 120.5757 118.1711 119.4732 120.3941 120.1326 119.3136 120.3352 120.3504 110.083 123.0196 126.8956 119.5766 119.0768 121.3466 121.2333 118.7232 120.0414 119.6018 119.7749 120.622 119.1528 120.0974 120.749 119.3672 120.2737 120.3591 119.3863 119.8854 120.7279 114.8051 121.7576 123.4373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -65.6376 174.6466 61.6221 168.5693 -15.2025 178.7729 0.1229 121.7912 -1.6683 -119.5454 -59.8321 176.7085 58.8313 -0.1204 -179.6564 -178.6569 1.8071 -2.9168 -179.3027 92.1703 -90.9103 -0.09 -179.9891 0.06 179.5735 0.0209 179.9182 -67.4129 108.9699 53.4403 -130.1769 172.0427 -11.5745 -47.1749 134.4119 67.8922 -110.521 -174.1348 7.4519 -178.2058 2.4699 0.2223 -179.102 178.307 -2.7814 -0.1544 178.7572 -0.1386 179.8924 179.1901 -0.779 0.0038 179.6977 -178.9103 0.7836 -3.274 176.7623 179.7346 -0.2291 -177.0266 2.4412 -0.0161 179.4517 -179.592 -0.0171 0.3772 179.9521 179.6578 0.0836 -0.036 -179.6102 -179.5684 0.0917 0.3954 -179.9444 0.089 -179.9434 -179.3719 0.5958 179.9033 -0.3183 0.2454 -179.9762 179.8578 0.0805 -0.1098 -179.8871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2671.1828519030 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= 1.02D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.53D-07 NBFU= 659 Berny optimization. local minimum Step number 21 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00290 0.00651 0.00854 0.01312 0.01644 0.01698 0.02146 0.02185 0.02219 0.02245 0.02250 0.02258 0.02272 0.02273 0.02278 0.02280 0.02282 0.02289 0.02289 0.02294 0.02296 0.02303 0.02472 0.02599 0.02618 0.02951 0.03255 0.03556 0.04926 0.05745 0.06056 0.06468 0.06755 0.06902 0.09821 0.11613 0.13317 0.14383 0.15827 0.15927 0.15974 0.15991 0.16000 0.16001 0.16004 0.16012 0.16035 0.17361 0.21966 0.22320 0.22442 0.22959 0.23173 0.23479 0.23804 0.24282 0.24416 0.24664 0.24854 0.24998 0.25012 0.25146 0.25338 0.25569 0.25928 0.27918 0.28831 0.30470 0.31662 0.32703 0.32940 0.33064 0.34451 0.34529 0.34867 0.35384 0.35434 0.35648 0.35782 0.35798 0.35854 0.35879 0.35902 0.36003 0.36117 0.36506 0.40655 0.43191 0.43278 0.43510 0.43773 0.46263 0.47168 0.47494 0.47814 0.48056 0.48110 0.48284 0.48510 0.49299 0.50894 0.53778 0.54327 0.60002 0.64713 0.71004 0.82236 -4.16768487e-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 3.31761 3.32230 3.31980 3.49979 3.37637 2.57240 2.75450 2.55524 2.40512 2.65895 2.50124 2.49574 2.57169 2.86861 2.05525 2.06098 2.85142 2.06621 2.05597 2.64408 2.64210 2.62715 2.04918 2.63518 2.04957 2.64870 2.64559 2.63356 2.04555 2.62634 2.04550 2.03935 2.62934 2.62420 2.04700 2.62556 2.04309 2.63058 2.04473 2.03957 1.84870 2.12146 1.91144 2.25002 2.12627 1.78747 1.79633 1.94700 1.86882 1.91991 1.95323 1.87170 1.90321 2.02495 1.76492 1.91219 1.93051 1.94351 1.87507 2.12667 2.11352 2.04184 2.11998 2.08983 2.07307 2.11126 2.08959 2.08229 2.11000 2.08720 2.08588 2.12498 2.09561 2.06013 2.07990 2.10860 2.09468 2.07964 2.10620 2.09734 1.92339 2.14104 2.21865 2.09462 2.06872 2.11984 2.11743 2.06652 2.09924 2.08366 2.08702 2.11250 2.07568 2.09763 2.10988 2.07992 2.10547 2.09779 2.08036 2.08955 2.11327 2.00615 2.12358 2.15345 -1.18690 3.00742 1.03177 2.97838 -0.21617 3.11894 -0.00008 2.21907 0.07655 -1.98933 -0.94988 -3.09240 1.12491 -0.00063 -3.12725 -3.11749 0.03908 -0.03619 -3.12690 1.55356 -1.66481 0.00076 -3.14083 0.00102 3.12680 -0.00114 3.14045 -1.17151 1.91961 0.92195 -2.27011 3.00840 -0.18366 -0.90597 2.26265 1.09052 -2.02405 -3.10895 0.05967 -3.11317 0.03916 0.00165 -3.12920 3.11441 -0.04311 -0.00089 3.12478 -0.00244 3.13983 3.12845 -0.01246 0.00095 3.13815 -3.12474 0.01246 -0.06939 3.07737 -3.13571 0.01105 -3.08337 0.05914 -0.01573 3.12678 -3.13688 0.00250 0.00404 -3.13976 3.13762 -0.00176 0.00040 -3.13899 -3.13728 0.00202 -0.00078 3.13853 0.01005 -3.13555 -3.13248 0.00511 3.14036 -0.00529 0.00107 3.13861 3.13825 0.00074 0.00065 -3.13687 0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 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0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00014 0.00017 0.00014 0.00001 0.00005 -0.00000 -0.00010 -0.00039 -0.00035 -0.00039 -0.00027 -0.00023 -0.00027 0.00012 0.00004 0.00001 -0.00007 0.00006 0.00002 -0.00028 -0.00032 0.00006 0.00004 -0.00008 0.00001 0.00001 0.00003 -0.00005 -0.00001 -0.00008 -0.00003 -0.00005 -0.00001 0.00004 0.00006 0.00003 0.00006 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00001 0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00007 -0.00005 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 3.31760 3.32228 3.31978 3.49974 3.37634 2.57239 2.75451 2.55526 2.40513 2.65894 2.50125 2.49574 2.57170 2.86863 2.05525 2.06097 2.85144 2.06621 2.05597 2.64408 2.64210 2.62715 2.04918 2.63517 2.04957 2.64873 2.64559 2.63357 2.04555 2.62635 2.04551 2.03935 2.62933 2.62420 2.04700 2.62556 2.04310 2.63059 2.04473 2.03957 1.84869 2.12151 1.91145 2.24996 2.12629 1.78747 1.79634 1.94699 1.86883 1.91991 1.95320 1.87170 1.90324 2.02495 1.76494 1.91223 1.93048 1.94349 1.87507 2.12669 2.11353 2.04182 2.11997 2.08984 2.07307 2.11126 2.08959 2.08228 2.11000 2.08720 2.08588 2.12501 2.09559 2.06013 2.07991 2.10860 2.09468 2.07965 2.10620 2.09733 1.92337 2.14103 2.21867 2.09463 2.06871 2.11983 2.11744 2.06651 2.09924 2.08367 2.08702 2.11249 2.07570 2.09761 2.10987 2.07992 2.10547 2.09778 2.08037 2.08956 2.11326 2.00615 2.12357 2.15346 -1.18676 3.00759 1.03191 2.97839 -0.21611 3.11894 -0.00018 2.21868 0.07620 -1.98972 -0.95014 -3.09262 1.12464 -0.00051 -3.12721 -3.11749 0.03900 -0.03612 -3.12688 1.55327 -1.66512 0.00082 -3.14079 0.00094 3.12681 -0.00113 3.14048 -1.17156 1.91960 0.92188 -2.27015 3.00835 -0.18367 -0.90593 2.26271 1.09055 -2.02399 -3.10894 0.05970 -3.11317 0.03918 0.00163 -3.12921 3.11439 -0.04305 -0.00088 3.12487 -0.00243 3.13984 3.12845 -0.01246 0.00095 3.13817 -3.12480 0.01242 -0.06938 3.07734 -3.13567 0.01106 -3.08336 0.05917 -0.01575 3.12678 -3.13690 0.00251 0.00402 -3.13976 3.13763 -0.00177 0.00039 -3.13901 -3.13730 0.00201 -0.00077 3.13854 0.01007 -3.13554 -3.13248 0.00510 3.14036 -0.00529 0.00106 3.13860 3.13824 0.00073 0.00065 -3.13687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001445 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.005732e-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 1.7556 1.7581 1.7568 1.852 1.7867 1.3613 1.4576 1.3522 1.2727 1.4071 1.3236 1.3207 1.3609 1.518 1.0876 1.0906 1.5089 1.0934 1.088 1.3992 1.3981 1.3902 1.0844 1.3945 1.0846 1.4016 1.4 1.3936 1.0825 1.3898 1.0824 1.0792 1.3914 1.3887 1.0832 1.3894 1.0812 1.392 1.082 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 105.9225 121.5509 109.5173 128.9168 121.8263 102.4145 102.9223 111.5551 107.0757 110.0027 111.9117 107.2405 109.0457 116.0213 101.1227 109.5604 110.6102 111.3548 107.4336 121.8494 121.096 116.989 121.4659 119.7385 118.7779 120.9663 119.7244 119.3065 120.8943 119.5876 119.5119 121.7525 120.0698 118.037 119.1696 120.814 120.0164 119.1543 120.6764 120.1688 110.2019 122.6725 127.1192 120.0127 118.5288 121.4578 121.3197 118.403 120.2773 119.385 119.5774 121.0375 118.9277 120.1851 120.887 119.1705 120.6347 120.1944 119.1957 119.7222 121.0817 114.944 121.6723 123.3837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -68.0046 172.3127 59.1159 170.6484 -12.3854 178.702 -0.0043 127.1433 4.3859 -113.9802 -54.4239 -177.1813 64.4526 -0.0361 -179.1781 -178.6192 2.2389 -2.0734 -179.1582 89.0122 -95.3865 0.0438 -179.9563 0.0583 179.1524 -0.0652 179.9348 -67.1224 109.9858 52.824 -130.0678 172.3687 -10.5232 -51.9081 129.6403 62.4823 -115.9694 -178.1296 3.4188 -178.3717 2.2439 0.0944 -179.2899 178.4423 -2.4698 -0.0509 179.037 -0.1401 179.899 179.2469 -0.7141 0.0544 179.8026 -179.0342 0.714 -3.9755 176.3203 -179.6628 0.633 -176.664 3.3886 -0.9014 179.1512 -179.73 0.1435 0.2313 -179.8952 179.7722 -0.1011 0.0226 -179.8506 -179.753 0.1159 -0.0446 179.8244 0.5757 -179.6537 -179.4779 0.2927 179.9295 -0.303 0.0615 179.829 179.8087 0.0423 0.037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481836074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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9.815018 9.962853 1.079296 4.592424 5.056675 5.415357 3.821012 7.542653 4.159065 8.910439 6.313423 4.169230 8.740596 9.367061 10.716546 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2111722 0.0938643 0.0693165 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= 655 653 653 653 655 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 2635.2717853473 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 -0.0472436518 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2667.1620624914 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 -0.0499442473 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2664.0787473533 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 -0.0486645673 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2638.0162165516 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 -0.0473910723 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2647.2434703514 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 -0.0481182129 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.0919113026 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 -0.0477420499 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.7294502118 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 -0.0478064372 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2643.0288578970 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 -0.0478805825 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.8308237163 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 -0.0479235444 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2643.1849548625 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 -0.0479684284 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.8367224733 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 -0.0479676024 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.5666322792 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 -0.0479731910 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.4928415052 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 -0.0479760657 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.4442129994 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 -0.0479772628 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.4242943774 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 -0.0479878493 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.5635105173 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 -0.0480058544 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.7230908980 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 -0.0480235725 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.7581231112 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 -0.0480269753 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.8343416456 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 -0.0480331470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2642.8559792750 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 -0.0480326500 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= 1.03D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.96D-07 NBFU= 659 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= 652 652 652 652 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.16318439782 -2653.34292461386 -0.179740216035 -2653.69384184666 -0.350917232804 -2653.73129727298 -0.037455426321 -2653.76834382924 -0.037046556256 -2653.76999722829 -0.001653399057 -2653.77029859260 -0.000301364309 -2653.77031811367 -0.000019521070 -2653.77031950741 -0.000001393738 -2653.77031998901 -0.000000481597 -2653.77032001948 -0.000000030475 -2653.77032002304 -0.000000003556 -2653.77032002319 -0.000000000151 -2653.77032002374 -0.000000000553 -2653.77032002306 0.000000000686 -2653.77032002359 -0.000000000529 -2653.77032002337 0.000000000220 -2653.77032002 17 2.647039138318e+03 -1.160327481785e+04 3.631330691211e+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. 7.36699310e-01 -6.91056211e-01 1.77777678e-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 -0.007441381 -0.012291995 0.004073796 0.013046984 0.005494185 0.004166331 -0.006879867 0.008619661 -0.009677040 -0.005702874 0.000751403 -0.010639417 -0.000515786 0.011194415 0.001393670 -0.002690657 0.005501543 0.009448520 0.018844089 -0.004375440 -0.003102351 -0.011819760 -0.010173588 0.001915634 0.006059830 0.005950461 0.003575042 0.002616403 -0.007036693 -0.001329500 0.004490479 -0.003769307 0.002607339 -0.000500217 -0.001464120 -0.001006060 -0.002177861 0.002941565 -0.003315361 -0.001465666 -0.005012914 0.002328546 -0.000316413 0.002106685 -0.001644912 0.000741439 0.004881087 -0.002778350 0.002107004 -0.003743605 0.003398788 -0.013000978 0.010913096 0.001988237 0.000750101 0.005348862 -0.001698336 0.004162956 0.003493156 0.001780585 -0.005699835 -0.002135299 -0.001615117 -0.004836791 -0.001311903 -0.002263942 0.003736788 0.003930724 -0.001026946 0.002930738 -0.003851376 0.004344740 0.002772623 -0.017278858 -0.000312121 -0.000146162 -0.000745682 -0.000485329 -0.000588094 0.000038805 0.000688053 -0.000249826 0.000479381 -0.001172761 -0.000454439 0.000470071 0.000887551 -0.000465895 0.000269583 -0.000625654 -0.000432839 -0.000600002 0.000192899 0.000816144 0.000928746 -0.000108583 0.001009559 -0.000142863 0.000687486 0.000456236 0.000530361 -0.000391680 0.001038573 -0.000219000 0.000477673 -0.000426699 -0.000126295 -0.000121741 0.000012791 0.001022001 -0.000621167 0.000219302 -0.000586851 -0.000018525 0.018844089 0.004973792 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77462669005 -2653.77463123991 -0.000004549860 -2653.77463123574 0.000000004167 -2653.77463128520 -0.000000049462 -2653.77463128976 -0.000000004556 -2653.77463129052 -0.000000000765 -2653.77463129060 -0.000000000076 -2653.77463129028 0.000000000315 -2653.77463129050 -0.000000000211 -2653.77463129061 -0.000000000115 -2653.77463129 10 2.646272224187e+03 -1.154598255515e+04 3.603127753049e+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) PT205377.300S Thu Jul 22 08:24:50 2021 6.47840524e-01 -6.86053031e-01 1.44278416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7746313 4.475E-9 4.133E-6 -7.9431729,2.8884342,5.0547386,-2.6736591,-0.5062651,2.8860313 C01 [X(C17H13Cl3N4S1)] 0.8866202 0.2235834 -0.274039 -0.000002948 -0.000002035 -0.000000261 -0.000001146 -0.000001352 0.000000271 0.000000064 0.000000489 -0.000000110 0.000005809 -0.000002594 0.000003160 0.000016073 -0.000013381 0.000004633 0.000003779 0.000008166 0.000002271 -0.000003648 0.000008501 -0.000007665 0.000003717 0.000005157 0.000006456 -0.000003166 0.000005233 0.000011483 -0.000011783 0.000003416 -0.000003023 0.000001401 -0.000004861 -0.000006950 0.000005287 0.000000388 0.000007863 -0.000000871 -0.000003075 -0.000001713 -0.000003458 0.000007545 -0.000000047 0.000000342 -0.000001707 0.000002817 -0.000000334 -0.000000529 -0.000000256 -0.000002577 -0.000002187 0.000000806 -0.000013147 -0.000000565 -0.000009253 -0.000001628 0.000006865 -0.000007182 -0.000003812 0.000000477 0.000000902 0.000001223 0.000001066 -0.000000135 0.000001682 -0.000002025 0.000002072 0.000001030 -0.000000608 0.000000191 0.000001294 -0.000000334 0.000000507 -0.000001769 -0.000005957 0.000000720 -0.000000557 -0.000000802 -0.000004577 -0.000000294 -0.000000776 -0.000002583 0.000001228 -0.000000336 0.000001229 0.000002291 -0.000001824 0.000000110 0.000000767 0.000000093 0.000000142 0.000001433 -0.000004876 -0.000001716 0.000000462 -0.000000187 0.000000512 0.000000867 0.000000664 0.000000459 0.000001233 0.000001659 -0.000000394 0.000000630 -0.000000734 0.000000084 -0.000000119 0.000000396 -0.000000424 0.000000113 0.000000103 -0.000000331 0.000000531 0.000000526 -0.000000067 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-BELVIS7 PAULAPLA Optimization imibenconazole_cis CONF142 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 CONF142 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/CONF142/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 1.7556 1.7581 1.7568 1.852 1.7867 1.3613 1.4576 1.3522 1.2727 1.4071 1.3236 1.3207 1.3609 1.518 1.0876 1.0906 1.5089 1.0934 1.088 1.3992 1.3981 1.3902 1.0844 1.3945 1.0846 1.4016 1.4 1.3936 1.0825 1.3898 1.0824 1.0792 1.3914 1.3887 1.0832 1.3894 1.0812 1.392 1.082 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 105.9225 121.5509 109.5173 128.9168 121.8263 102.4145 102.9223 111.5551 107.0757 110.0027 111.9117 107.2405 109.0457 116.0213 101.1227 109.5604 110.6102 111.3548 107.4336 121.8494 121.096 116.989 121.4659 119.7385 118.7779 120.9663 119.7244 119.3065 120.8943 119.5876 119.5119 121.7525 120.0698 118.037 119.1696 120.814 120.0164 119.1543 120.6764 120.1688 110.2019 122.6725 127.1192 120.0127 118.5288 121.4578 121.3197 118.403 120.2773 119.385 119.5774 121.0375 118.9277 120.1851 120.887 119.1705 120.6347 120.1944 119.1957 119.7222 121.0817 114.944 121.6723 123.3837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -68.0046 172.3127 59.1159 170.6484 -12.3854 178.702 -0.0043 127.1433 4.3859 -113.9802 -54.4239 -177.1813 64.4526 -0.0361 -179.1781 -178.6192 2.2389 -2.0734 -179.1582 89.0122 -95.3865 0.0438 -179.9563 0.0583 179.1524 -0.0652 179.9348 -67.1224 109.9858 52.824 -130.0678 172.3687 -10.5232 -51.9081 129.6403 62.4823 -115.9694 -178.1296 3.4188 -178.3717 2.2439 0.0944 -179.2899 178.4423 -2.4698 -0.0509 179.037 -0.1401 179.899 179.2469 -0.7141 0.0544 179.8026 -179.0342 0.714 -3.9755 176.3203 -179.6628 0.633 -176.664 3.3886 -0.9014 179.1512 -179.73 0.1435 0.2313 -179.8952 179.7722 -0.1011 0.0226 -179.8506 -179.753 0.1159 -0.0446 179.8244 0.5757 -179.6537 -179.4779 0.2927 179.9295 -0.303 0.0615 179.829 179.8087 0.0423 0.037 -179.7294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00245 0.00367 0.00664 0.00723 0.01307 0.01583 0.01673 0.01725 0.01740 0.01747 0.01827 0.02068 0.02191 0.02261 0.02373 0.02409 0.02473 0.02541 0.02612 0.02659 0.02844 0.02928 0.02950 0.03005 0.03605 0.03678 0.03899 0.05099 0.05164 0.05773 0.06399 0.06668 0.07236 0.07516 0.08572 0.09179 0.10930 0.11206 0.11341 0.11535 0.11628 0.11664 0.12045 0.12126 0.12286 0.12728 0.13067 0.14792 0.15626 0.16012 0.16042 0.16893 0.17671 0.17961 0.18159 0.18868 0.19212 0.19323 0.19454 0.19554 0.20623 0.21893 0.22499 0.23044 0.23673 0.24635 0.25456 0.25521 0.25687 0.25737 0.26266 0.29342 0.31260 0.31560 0.33027 0.33310 0.34006 0.34348 0.34630 0.35184 0.35526 0.35735 0.35758 0.35997 0.36167 0.36180 0.36452 0.36850 0.37132 0.37349 0.37897 0.41044 0.41140 0.41882 0.42031 0.44740 0.46042 0.46174 0.46317 0.46442 0.48025 0.50460 0.50758 0.50927 0.59865 0.72122 0.77591 Angle between quadratic step and forces= 75.61 degrees. 1 2 0.00026351 0.00000004 0.00000003 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 3.31761 3.32230 3.31980 3.49979 3.37637 2.57240 2.75450 2.55524 2.40512 2.65895 2.50124 2.49574 2.57169 2.86861 2.05525 2.06098 2.85142 2.06621 2.05597 2.64408 2.64210 2.62715 2.04918 2.63518 2.04957 2.64870 2.64559 2.63356 2.04555 2.62634 2.04550 2.03935 2.62934 2.62420 2.04700 2.62556 2.04309 2.63058 2.04473 2.03957 1.84870 2.12146 1.91144 2.25002 2.12627 1.78747 1.79633 1.94700 1.86882 1.91991 1.95323 1.87170 1.90321 2.02495 1.76492 1.91219 1.93051 1.94351 1.87507 2.12667 2.11352 2.04184 2.11998 2.08983 2.07307 2.11126 2.08959 2.08229 2.11000 2.08720 2.08588 2.12498 2.09561 2.06013 2.07990 2.10860 2.09468 2.07964 2.10620 2.09734 1.92339 2.14104 2.21865 2.09462 2.06872 2.11984 2.11743 2.06652 2.09924 2.08366 2.08702 2.11250 2.07568 2.09763 2.10988 2.07992 2.10547 2.09779 2.08036 2.08955 2.11327 2.00615 2.12358 2.15345 -1.18690 3.00742 1.03177 2.97838 -0.21617 3.11894 -0.00008 2.21907 0.07655 -1.98933 -0.94988 -3.09240 1.12491 -0.00063 -3.12725 -3.11749 0.03908 -0.03619 -3.12690 1.55356 -1.66481 0.00076 -3.14083 0.00102 3.12680 -0.00114 3.14045 -1.17151 1.91961 0.92195 -2.27011 3.00840 -0.18366 -0.90597 2.26265 1.09052 -2.02405 -3.10895 0.05967 -3.11317 0.03916 0.00165 -3.12920 3.11441 -0.04311 -0.00089 3.12478 -0.00244 3.13983 3.12845 -0.01246 0.00095 3.13815 -3.12474 0.01246 -0.06939 3.07737 -3.13571 0.01105 -3.08337 0.05914 -0.01573 3.12678 -3.13688 0.00250 0.00404 -3.13976 3.13762 -0.00176 0.00040 -3.13899 -3.13728 0.00202 -0.00078 3.13853 0.01005 -3.13555 -3.13248 0.00511 3.14036 -0.00529 0.00107 3.13861 3.13825 0.00074 0.00065 -3.13687 0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 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0.00006 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00004 0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00005 -0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 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 -0.00001 -0.00000 0.00001 0.00011 0.00012 0.00010 -0.00008 -0.00004 -0.00005 -0.00006 -0.00033 -0.00029 -0.00032 -0.00031 -0.00027 -0.00031 0.00008 0.00002 0.00007 0.00001 0.00011 0.00007 -0.00039 -0.00041 0.00002 0.00002 -0.00006 -0.00000 0.00003 0.00003 -0.00005 -0.00001 -0.00007 -0.00003 -0.00005 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00005 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00011 0.00004 0.00012 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00010 -0.00009 0.00004 -0.00000 0.00006 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 3.31763 3.32230 3.31980 3.49975 3.37635 2.57236 2.75451 2.55526 2.40513 2.65895 2.50125 2.49573 2.57169 2.86862 2.05525 2.06097 2.85144 2.06620 2.05597 2.64408 2.64209 2.62715 2.04918 2.63518 2.04957 2.64872 2.64559 2.63356 2.04555 2.62634 2.04550 2.03935 2.62933 2.62420 2.04700 2.62556 2.04309 2.63057 2.04473 2.03957 1.84870 2.12150 1.91145 2.24997 2.12629 1.78747 1.79634 1.94700 1.86882 1.91991 1.95320 1.87171 1.90324 2.02495 1.76494 1.91222 1.93050 1.94349 1.87507 2.12670 2.11351 2.04183 2.11997 2.08984 2.07307 2.11126 2.08959 2.08229 2.11000 2.08720 2.08587 2.12503 2.09558 2.06012 2.07990 2.10861 2.09468 2.07963 2.10621 2.09733 1.92337 2.14103 2.21868 2.09463 2.06870 2.11985 2.11744 2.06651 2.09924 2.08367 2.08702 2.11250 2.07568 2.09763 2.10987 2.07991 2.10548 2.09779 2.08036 2.08955 2.11327 2.00614 2.12358 2.15347 -1.18679 3.00755 1.03187 2.97830 -0.21620 3.11889 -0.00013 2.21874 0.07626 -1.98965 -0.95019 -3.09267 1.12460 -0.00055 -3.12722 -3.11743 0.03909 -0.03607 -3.12683 1.55317 -1.66521 0.00078 -3.14081 0.00095 3.12680 -0.00111 3.14048 -1.17155 1.91961 0.92188 -2.27015 3.00835 -0.18367 -0.90600 2.26263 1.09049 -2.02406 -3.10900 0.05963 -3.11319 0.03916 0.00162 -3.12922 3.11443 -0.04300 -0.00085 3.12491 -0.00244 3.13983 3.12844 -0.01247 0.00093 3.13815 -3.12484 0.01238 -0.06934 3.07737 -3.13565 0.01106 -3.08339 0.05915 -0.01577 3.12677 -3.13687 0.00253 0.00404 -3.13974 3.13762 -0.00178 0.00038 -3.13902 -3.13731 0.00200 -0.00077 3.13854 0.01008 -3.13553 -3.13248 0.00510 3.14036 -0.00530 0.00107 3.13859 3.13823 0.00073 0.00063 -3.13687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001444 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.584591e-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 1.7556 1.7581 1.7568 1.852 1.7867 1.3613 1.4576 1.3522 1.2727 1.4071 1.3236 1.3207 1.3609 1.518 1.0876 1.0906 1.5089 1.0934 1.088 1.3992 1.3981 1.3902 1.0844 1.3945 1.0846 1.4016 1.4 1.3936 1.0825 1.3898 1.0824 1.0792 1.3914 1.3887 1.0832 1.3894 1.0812 1.392 1.082 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 105.9225 121.5509 109.5173 128.9168 121.8263 102.4145 102.9223 111.5551 107.0757 110.0027 111.9117 107.2405 109.0457 116.0213 101.1227 109.5604 110.6102 111.3548 107.4336 121.8494 121.096 116.989 121.4659 119.7385 118.7779 120.9663 119.7244 119.3065 120.8943 119.5876 119.5119 121.7525 120.0698 118.037 119.1696 120.814 120.0164 119.1543 120.6764 120.1688 110.2019 122.6725 127.1192 120.0127 118.5288 121.4578 121.3197 118.403 120.2773 119.385 119.5774 121.0375 118.9277 120.1851 120.887 119.1705 120.6347 120.1944 119.1957 119.7222 121.0817 114.944 121.6723 123.3837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -68.0046 172.3127 59.1159 170.6484 -12.3854 178.702 -0.0043 127.1433 4.3859 -113.9802 -54.4239 -177.1813 64.4526 -0.0361 -179.1781 -178.6192 2.2389 -2.0734 -179.1582 89.0122 -95.3865 0.0438 -179.9563 0.0583 179.1524 -0.0652 179.9348 -67.1224 109.9858 52.824 -130.0678 172.3687 -10.5232 -51.9081 129.6403 62.4823 -115.9694 -178.1296 3.4188 -178.3717 2.2439 0.0944 -179.2899 178.4423 -2.4698 -0.0509 179.037 -0.1401 179.899 179.2469 -0.7141 0.0544 179.8026 -179.0342 0.714 -3.9755 176.3203 -179.6628 0.633 -176.664 3.3886 -0.9014 179.1512 -179.73 0.1435 0.2313 -179.8952 179.7722 -0.1011 0.0226 -179.8506 -179.753 0.1159 -0.0446 179.8244 0.5757 -179.6537 -179.4779 0.2927 179.9295 -0.303 0.0615 179.829 179.8087 0.0423 0.037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2642.8559792750 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 -0.0480326500 0.000000 10.607273 0.000000 5.418266 11.998027 0.000000 3.874510 7.094921 6.527893 0.000000 4.476027 7.617780 8.944743 3.379993 0.000000 3.038979 7.948055 5.957131 2.685527 3.331349 0.000000 5.659504 7.356081 10.116924 4.089325 1.361255 4.597796 0.000000 4.771457 9.554550 9.944238 4.856571 2.192252 4.940991 2.263450 0.000000 4.501804 6.734099 8.224139 2.880659 1.457621 2.382802 2.460519 3.612844 0.000000 5.438042 6.056053 8.300109 1.852008 3.343439 4.115777 3.399129 4.794795 3.133384 0.000000 3.506203 7.152551 6.755529 1.786698 2.460658 1.272733 3.571644 4.285001 1.518002 2.904786 0.000000 6.569449 4.547535 8.961542 2.856336 3.992253 4.623174 3.914146 5.757322 3.420603 1.508905 3.474237 0.000000 7.116261 4.018334 8.605263 3.325150 5.146074 4.975655 5.242155 7.018447 4.300748 2.537444 4.045498 1.399188 0.000000 7.405616 4.021251 10.195800 3.988898 4.002132 5.341119 3.570252 5.716932 3.589508 2.514864 4.178526 1.398138 2.407501 0.000000 2.740142 8.689260 4.551745 2.975454 4.559550 1.407058 5.799016 5.945904 3.715182 4.727940 2.342735 5.335444 5.439226 6.287146 0.000000 8.334664 2.727172 9.542345 4.642904 6.083482 5.929623 6.083136 8.044156 5.141008 3.816689 5.093359 2.427382 1.390226 2.787791 6.447604 0.000000 8.587605 2.726633 11.008975 5.145167 5.148239 6.243411 4.711986 6.933252 4.560831 3.804932 5.202679 2.429300 2.787889 1.394478 7.183911 2.423016 0.000000 3.837056 8.962792 8.854341 3.959617 1.352176 3.645180 2.216143 1.320687 2.535609 4.252397 3.094938 5.163918 6.294542 5.287675 4.701644 7.327474 6.480216 0.000000 1.755603 9.929510 4.011557 3.532006 5.071778 2.453592 6.310598 5.986449 4.580140 5.351060 3.236417 6.239454 6.448232 7.239953 1.401634 7.577837 8.268765 4.860994 0.000000 4.028113 8.458956 4.017534 3.655289 5.657967 2.431829 6.828312 7.238891 4.589651 5.318191 3.257296 5.647183 5.398400 6.671597 1.399987 6.233781 7.372189 5.983473 2.401924 0.000000 8.990314 1.758087 10.700693 5.398209 6.071083 6.491398 5.848478 7.993963 5.239164 4.297987 5.582374 2.789455 2.400733 2.400918 7.242352 1.393622 1.389801 7.395012 8.406084 7.166575 0.000000 2.711345 10.828566 2.719898 4.520123 6.437446 3.728432 7.644962 7.268906 5.922144 6.364083 4.515011 7.241833 7.270345 8.353435 2.436402 8.382033 9.345367 6.199291 1.391386 2.786270 9.345669 0.000000 4.536652 9.481426 2.729268 4.611538 6.908379 3.710174 8.076627 8.335359 5.925352 6.329975 4.525247 6.727760 6.343290 7.856113 2.430950 7.173338 8.550056 7.117228 2.781190 1.388668 8.233389 2.421809 0.000000 4.003779 10.611534 1.756761 4.968138 7.228648 4.200551 8.422112 8.335444 6.476995 6.784622 5.023410 7.442696 7.209462 8.612822 2.794989 8.187667 9.456442 7.195743 2.395106 2.398039 9.253883 1.389388 1.392042 0.000000 5.731390 8.617079 10.610068 4.856949 2.092754 5.338610 1.323598 1.360880 3.496472 4.292239 4.432684 5.052330 6.404134 4.768264 6.452141 7.320162 5.935206 2.097634 6.712336 7.622607 7.106380 8.020788 8.798662 8.961247 0.000000 5.467213 5.696685 8.821030 3.097842 2.058765 3.167790 2.493586 4.220924 1.087592 2.807154 2.172417 2.658073 3.572204 2.600201 4.413507 4.262197 3.484341 3.357176 5.399878 5.067235 4.212154 6.681393 6.408654 7.098405 3.753864 0.000000 4.734398 7.083810 8.375625 3.771556 2.098021 2.428798 3.135120 4.035557 1.090625 4.195102 2.115457 4.324475 5.063028 4.367031 3.833244 5.737099 5.130698 2.900028 4.763415 4.649643 5.755453 6.106062 6.013734 6.620800 4.064085 1.773825 0.000000 5.830484 6.512156 8.378551 2.325234 4.261654 4.908015 4.222572 5.410419 4.182658 1.093390 3.778206 2.152626 2.868663 3.209906 5.292163 4.168603 4.415305 5.005643 5.745546 5.819232 4.785021 6.599018 6.657240 7.001482 4.929919 3.900221 5.249903 0.000000 5.418419 6.522021 8.942558 2.441889 2.674916 4.340535 2.465307 3.880678 2.918284 1.087973 3.085363 2.157792 3.437132 2.607199 5.139997 4.584948 4.000179 3.543001 5.658752 5.936866 4.794024 6.783747 7.013510 7.376059 3.259759 2.674561 3.999556 1.758403 0.000000 6.770463 4.868217 7.735742 3.044153 5.538406 4.834478 5.810047 7.345451 4.666119 2.746625 4.046692 2.153646 1.084377 3.392367 5.016314 2.141125 3.872211 6.550287 5.942900 4.843819 3.381926 6.603226 5.619006 6.445599 6.892543 4.144659 5.432648 2.846317 3.798283 0.000000 7.298815 4.873809 10.633870 4.230310 3.462561 5.481436 2.733849 4.937281 3.425925 2.707555 4.276682 2.151410 3.391796 1.084584 6.544921 3.872298 2.147313 4.699016 7.387792 7.127723 3.383063 8.585184 8.355131 9.003603 3.860925 2.541620 4.215972 3.434380 2.339847 4.290807 0.000000 8.914432 2.860262 9.508688 5.293003 7.028256 6.481120 7.116414 9.022059 5.993433 4.691195 5.787235 3.410974 2.155500 3.870214 6.830609 1.082457 3.400047 8.242607 7.980342 6.399688 2.150158 8.647860 7.196166 8.282661 8.354275 5.177735 6.520503 4.936909 5.548057 2.475578 4.954709 0.000000 9.325285 2.863676 11.987193 6.056358 5.545239 6.978931 4.939577 7.202741 5.090147 4.671820 5.952674 3.411758 3.870300 2.157873 8.022461 3.401670 1.082433 6.867768 9.110012 8.265355 2.148312 10.243852 9.488993 10.399895 6.102970 4.013312 5.549441 5.301340 4.676190 4.954597 2.481055 4.289761 0.000000 2.975720 9.543828 8.114764 4.046496 2.137405 3.206201 3.242243 2.151523 2.859615 4.772343 3.030556 5.728161 6.713752 6.020243 4.113895 7.781366 7.190468 1.079177 4.108734 5.461999 7.979098 5.424754 6.515312 6.486256 3.156557 3.863074 3.010857 5.497273 4.242345 6.832935 5.558798 8.617469 7.650175 0.000000 4.878647 7.614439 4.878143 3.845573 5.694194 2.634378 6.789676 7.501563 4.440557 5.263457 3.308136 5.298762 4.912618 6.231713 2.139169 5.556043 6.758562 6.232136 3.379580 1.083223 6.446591 3.869418 2.149093 3.384660 7.728530 4.734264 4.428187 5.856074 5.933015 4.457122 6.783993 5.660998 7.629556 5.835522 0.000000 2.839301 11.796748 2.866079 5.229048 7.016345 4.599638 8.194892 7.557850 6.681849 7.028887 5.322870 8.036432 8.138714 9.150855 3.412873 9.307123 10.212269 6.601190 2.148856 3.867418 10.269958 1.081159 3.403868 2.154425 8.418175 7.492819 6.891817 7.174590 7.372279 7.456898 9.313093 9.597059 11.103684 5.779085 4.950542 0.000000 5.618606 9.530250 2.868640 5.376676 7.779944 4.581678 8.909180 9.316596 6.697025 6.982992 5.347427 7.210243 6.631386 8.343607 3.411888 7.308285 8.901581 8.086842 3.863197 2.151855 8.423969 3.399605 1.082023 2.150260 9.708604 7.068292 6.756434 7.277309 7.753495 5.862023 8.944971 7.171429 9.853454 7.524017 2.486181 4.295145 0.000000 6.695368 8.975368 11.588610 5.710402 3.133468 6.397666 2.101653 2.152501 4.483598 4.903183 5.444410 5.601413 6.992570 5.166464 7.494661 7.849452 6.269378 3.138836 7.726909 8.650298 7.524606 9.009497 9.815018 9.962853 1.079296 4.592424 5.056675 5.415357 3.821012 7.542653 4.159065 8.910439 6.313423 4.169230 8.740596 9.367061 10.716546 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2111722 0.0938643 0.0693165 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= 1.03D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.96D-07 NBFU= 659 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= 652 652 652 652 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77463129051 -2653.77463129 1 2.646272224113e+03 -1.154598255338e+04 3.603127751355e+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. 11745 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= 740000000 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 73.30% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.82D-14 1.00D-09 XBig12= 3.60D+02 6.58D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 9.27D+01 1.87D+00. 114 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 9.51D-01 8.59D-02. 114 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 5.91D-03 5.62D-03. 114 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 1.93D-05 2.85D-04. 114 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 3.64D-08 1.11D-05. 71 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 5.59D-11 4.82D-07. 5 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 7.04D-14 2.97D-08. 3 vectors produced by pass 8 Test12= 5.82D-14 1.00D-09 XBig12= 1.37D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 763 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.599 12.080 311.411 -18.683 15.011 191.011 494.992 13.782 483.958 -40.592 29.751 342.842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108209S Thu Jul 22 10:17:40 2021 6.47840110e-01 -6.86053519e-01 1.44278594e-01 3.63598703e+02 1.20798560e+01 3.11410606e+02 -1.86827914e+01 1.50114587e+01 1.91010616e+02 -1.8466 -0.0003 0.0008 0.0016 0.8626 1.6931 9.8849 17.7535 22.5167 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 9.8691 17.7492 22.5154 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0.000000663 0.000000461 0.000001235 0.000001659 -0.000000394 0.000000625 -0.000000736 0.000000083 -0.000000121 0.000000394 -0.000000424 0.000000109 0.000000095 -0.000000329 0.000000532 0.000000529 -0.000000067 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=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF14 #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 CONF142 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 2642.8559792750 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 -0.0480326500 0.000000 10.607273 0.000000 5.418266 11.998027 0.000000 3.874510 7.094921 6.527893 0.000000 4.476027 7.617780 8.944743 3.379993 0.000000 3.038979 7.948055 5.957131 2.685527 3.331349 0.000000 5.659504 7.356081 10.116924 4.089325 1.361255 4.597796 0.000000 4.771457 9.554550 9.944238 4.856571 2.192252 4.940991 2.263450 0.000000 4.501804 6.734099 8.224139 2.880659 1.457621 2.382802 2.460519 3.612844 0.000000 5.438042 6.056053 8.300109 1.852008 3.343439 4.115777 3.399129 4.794795 3.133384 0.000000 3.506203 7.152551 6.755529 1.786698 2.460658 1.272733 3.571644 4.285001 1.518002 2.904786 0.000000 6.569449 4.547535 8.961542 2.856336 3.992253 4.623174 3.914146 5.757322 3.420603 1.508905 3.474237 0.000000 7.116261 4.018334 8.605263 3.325150 5.146074 4.975655 5.242155 7.018447 4.300748 2.537444 4.045498 1.399188 0.000000 7.405616 4.021251 10.195800 3.988898 4.002132 5.341119 3.570252 5.716932 3.589508 2.514864 4.178526 1.398138 2.407501 0.000000 2.740142 8.689260 4.551745 2.975454 4.559550 1.407058 5.799016 5.945904 3.715182 4.727940 2.342735 5.335444 5.439226 6.287146 0.000000 8.334664 2.727172 9.542345 4.642904 6.083482 5.929623 6.083136 8.044156 5.141008 3.816689 5.093359 2.427382 1.390226 2.787791 6.447604 0.000000 8.587605 2.726633 11.008975 5.145167 5.148239 6.243411 4.711986 6.933252 4.560831 3.804932 5.202679 2.429300 2.787889 1.394478 7.183911 2.423016 0.000000 3.837056 8.962792 8.854341 3.959617 1.352176 3.645180 2.216143 1.320687 2.535609 4.252397 3.094938 5.163918 6.294542 5.287675 4.701644 7.327474 6.480216 0.000000 1.755603 9.929510 4.011557 3.532006 5.071778 2.453592 6.310598 5.986449 4.580140 5.351060 3.236417 6.239454 6.448232 7.239953 1.401634 7.577837 8.268765 4.860994 0.000000 4.028113 8.458956 4.017534 3.655289 5.657967 2.431829 6.828312 7.238891 4.589651 5.318191 3.257296 5.647183 5.398400 6.671597 1.399987 6.233781 7.372189 5.983473 2.401924 0.000000 8.990314 1.758087 10.700693 5.398209 6.071083 6.491398 5.848478 7.993963 5.239164 4.297987 5.582374 2.789455 2.400733 2.400918 7.242352 1.393622 1.389801 7.395012 8.406084 7.166575 0.000000 2.711345 10.828566 2.719898 4.520123 6.437446 3.728432 7.644962 7.268906 5.922144 6.364083 4.515011 7.241833 7.270345 8.353435 2.436402 8.382033 9.345367 6.199291 1.391386 2.786270 9.345669 0.000000 4.536652 9.481426 2.729268 4.611538 6.908379 3.710174 8.076627 8.335359 5.925352 6.329975 4.525247 6.727760 6.343290 7.856113 2.430950 7.173338 8.550056 7.117228 2.781190 1.388668 8.233389 2.421809 0.000000 4.003779 10.611534 1.756761 4.968138 7.228648 4.200551 8.422112 8.335444 6.476995 6.784622 5.023410 7.442696 7.209462 8.612822 2.794989 8.187667 9.456442 7.195743 2.395106 2.398039 9.253883 1.389388 1.392042 0.000000 5.731390 8.617079 10.610068 4.856949 2.092754 5.338610 1.323598 1.360880 3.496472 4.292239 4.432684 5.052330 6.404134 4.768264 6.452141 7.320162 5.935206 2.097634 6.712336 7.622607 7.106380 8.020788 8.798662 8.961247 0.000000 5.467213 5.696685 8.821030 3.097842 2.058765 3.167790 2.493586 4.220924 1.087592 2.807154 2.172417 2.658073 3.572204 2.600201 4.413507 4.262197 3.484341 3.357176 5.399878 5.067235 4.212154 6.681393 6.408654 7.098405 3.753864 0.000000 4.734398 7.083810 8.375625 3.771556 2.098021 2.428798 3.135120 4.035557 1.090625 4.195102 2.115457 4.324475 5.063028 4.367031 3.833244 5.737099 5.130698 2.900028 4.763415 4.649643 5.755453 6.106062 6.013734 6.620800 4.064085 1.773825 0.000000 5.830484 6.512156 8.378551 2.325234 4.261654 4.908015 4.222572 5.410419 4.182658 1.093390 3.778206 2.152626 2.868663 3.209906 5.292163 4.168603 4.415305 5.005643 5.745546 5.819232 4.785021 6.599018 6.657240 7.001482 4.929919 3.900221 5.249903 0.000000 5.418419 6.522021 8.942558 2.441889 2.674916 4.340535 2.465307 3.880678 2.918284 1.087973 3.085363 2.157792 3.437132 2.607199 5.139997 4.584948 4.000179 3.543001 5.658752 5.936866 4.794024 6.783747 7.013510 7.376059 3.259759 2.674561 3.999556 1.758403 0.000000 6.770463 4.868217 7.735742 3.044153 5.538406 4.834478 5.810047 7.345451 4.666119 2.746625 4.046692 2.153646 1.084377 3.392367 5.016314 2.141125 3.872211 6.550287 5.942900 4.843819 3.381926 6.603226 5.619006 6.445599 6.892543 4.144659 5.432648 2.846317 3.798283 0.000000 7.298815 4.873809 10.633870 4.230310 3.462561 5.481436 2.733849 4.937281 3.425925 2.707555 4.276682 2.151410 3.391796 1.084584 6.544921 3.872298 2.147313 4.699016 7.387792 7.127723 3.383063 8.585184 8.355131 9.003603 3.860925 2.541620 4.215972 3.434380 2.339847 4.290807 0.000000 8.914432 2.860262 9.508688 5.293003 7.028256 6.481120 7.116414 9.022059 5.993433 4.691195 5.787235 3.410974 2.155500 3.870214 6.830609 1.082457 3.400047 8.242607 7.980342 6.399688 2.150158 8.647860 7.196166 8.282661 8.354275 5.177735 6.520503 4.936909 5.548057 2.475578 4.954709 0.000000 9.325285 2.863676 11.987193 6.056358 5.545239 6.978931 4.939577 7.202741 5.090147 4.671820 5.952674 3.411758 3.870300 2.157873 8.022461 3.401670 1.082433 6.867768 9.110012 8.265355 2.148312 10.243852 9.488993 10.399895 6.102970 4.013312 5.549441 5.301340 4.676190 4.954597 2.481055 4.289761 0.000000 2.975720 9.543828 8.114764 4.046496 2.137405 3.206201 3.242243 2.151523 2.859615 4.772343 3.030556 5.728161 6.713752 6.020243 4.113895 7.781366 7.190468 1.079177 4.108734 5.461999 7.979098 5.424754 6.515312 6.486256 3.156557 3.863074 3.010857 5.497273 4.242345 6.832935 5.558798 8.617469 7.650175 0.000000 4.878647 7.614439 4.878143 3.845573 5.694194 2.634378 6.789676 7.501563 4.440557 5.263457 3.308136 5.298762 4.912618 6.231713 2.139169 5.556043 6.758562 6.232136 3.379580 1.083223 6.446591 3.869418 2.149093 3.384660 7.728530 4.734264 4.428187 5.856074 5.933015 4.457122 6.783993 5.660998 7.629556 5.835522 0.000000 2.839301 11.796748 2.866079 5.229048 7.016345 4.599638 8.194892 7.557850 6.681849 7.028887 5.322870 8.036432 8.138714 9.150855 3.412873 9.307123 10.212269 6.601190 2.148856 3.867418 10.269958 1.081159 3.403868 2.154425 8.418175 7.492819 6.891817 7.174590 7.372279 7.456898 9.313093 9.597059 11.103684 5.779085 4.950542 0.000000 5.618606 9.530250 2.868640 5.376676 7.779944 4.581678 8.909180 9.316596 6.697025 6.982992 5.347427 7.210243 6.631386 8.343607 3.411888 7.308285 8.901581 8.086842 3.863197 2.151855 8.423969 3.399605 1.082023 2.150260 9.708604 7.068292 6.756434 7.277309 7.753495 5.862023 8.944971 7.171429 9.853454 7.524017 2.486181 4.295145 0.000000 6.695368 8.975368 11.588610 5.710402 3.133468 6.397666 2.101653 2.152501 4.483598 4.903183 5.444410 5.601413 6.992570 5.166464 7.494661 7.849452 6.269378 3.138836 7.726909 8.650298 7.524606 9.009497 9.815018 9.962853 1.079296 4.592424 5.056675 5.415357 3.821012 7.542653 4.159065 8.910439 6.313423 4.169230 8.740596 9.367061 10.716546 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2111722 0.0938643 0.0693165 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= 1.03D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.96D-07 NBFU= 659 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= 652 652 652 652 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77463129030 -2653.77463129027 0.000000000029 -2653.77463129 2 2.646272224158e+03 -1.154598255198e+04 3.603127749907e+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. PT1225S Thu Jul 22 10:18:58 2021 GINC-BELVIS7 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF142 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7746313 RMSD=3.563e-09 Dipole=0.8866201,0.2235835,-0.2740392 Quadrupole=-7.9431739,2.8884356,5.0547384,-2.6736584,-0.5062654,2.8860305 PG=C01 [X(C17H13Cl3N4S1)] 0 -3.8434012743 -0.3611484163 -0.0474105448 0 6.717797147 0.350164229 0.6376941393 0 -4.0668042483 4.2402490284 -2.8995737795 0 -0.1077389951 -0.607549852 -1.0453803288 0 -0.3052776358 -2.3400042708 1.8501215457 0 -1.2123336122 0.7486096319 0.9924515493 0 0.5207511987 -3.4219823609 1.85402425 0 -1.6432586742 -4.0706677992 1.9935794447 0 0.2183188674 -0.980900383 1.7923108706 0 1.3077469533 -1.8017239158 -1.0285917804 0 -0.4145092364 -0.1869717734 0.6638000529 0 2.6429774363 -1.2397270207 -0.6065567679 0 3.1731735212 -0.0904804477 -1.2030891219 0 3.3896897402 -1.8920102076 0.3792100413 0 -1.8685132054 1.5368332437 0.0291533888 0 4.4195596115 0.3992237252 -0.8296717891 0 4.6409046572 -1.4119187858 0.76462317 0 -1.5902673094 -2.7523618798 1.9346290271 0 -3.1120178189 1.1685904403 -0.5025158761 0 -1.3268089637 2.7688715881 -0.3563363865 0 5.1441303306 -0.2682665649 0.1560436493 0 -3.7906303939 1.989269193 -1.398020038 0 -1.986757275 3.5986837777 -1.2531522785 0 -3.2169614416 3.1994284849 -1.7679079446 0 -0.3318474715 -4.4305728539 1.9419637814 0 1.2971234236 -1.0588495189 1.6784618952 0 -0.0044283981 -0.4554489321 2.7216905867 0 1.3345960693 -2.1117557211 -2.0767617933 0 1.0406283307 -2.6749409601 -0.4371318145 0 2.6021085127 0.4341326553 -1.9610733024 0 2.9844973841 -2.7749653271 0.8614251474 0 4.8280900674 1.2876245401 -1.29395613 0 5.2146240508 -1.9178943841 1.5304539643 0 -2.423394971 -2.0664162232 1.9351521695 0 -0.372626643 3.0656566342 0.0617877218 0 -4.7475596019 1.6835356118 -1.7976669999 0 -1.5552254171 4.5461933616 -1.547736576 0 0.0041333889 -5.4558699822 1.9695769484 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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF14 #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 CONF142 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 2642.8559792750 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 -0.0480326500 0.000000 10.607273 0.000000 5.418266 11.998027 0.000000 3.874510 7.094921 6.527893 0.000000 4.476027 7.617780 8.944743 3.379993 0.000000 3.038979 7.948055 5.957131 2.685527 3.331349 0.000000 5.659504 7.356081 10.116924 4.089325 1.361255 4.597796 0.000000 4.771457 9.554550 9.944238 4.856571 2.192252 4.940991 2.263450 0.000000 4.501804 6.734099 8.224139 2.880659 1.457621 2.382802 2.460519 3.612844 0.000000 5.438042 6.056053 8.300109 1.852008 3.343439 4.115777 3.399129 4.794795 3.133384 0.000000 3.506203 7.152551 6.755529 1.786698 2.460658 1.272733 3.571644 4.285001 1.518002 2.904786 0.000000 6.569449 4.547535 8.961542 2.856336 3.992253 4.623174 3.914146 5.757322 3.420603 1.508905 3.474237 0.000000 7.116261 4.018334 8.605263 3.325150 5.146074 4.975655 5.242155 7.018447 4.300748 2.537444 4.045498 1.399188 0.000000 7.405616 4.021251 10.195800 3.988898 4.002132 5.341119 3.570252 5.716932 3.589508 2.514864 4.178526 1.398138 2.407501 0.000000 2.740142 8.689260 4.551745 2.975454 4.559550 1.407058 5.799016 5.945904 3.715182 4.727940 2.342735 5.335444 5.439226 6.287146 0.000000 8.334664 2.727172 9.542345 4.642904 6.083482 5.929623 6.083136 8.044156 5.141008 3.816689 5.093359 2.427382 1.390226 2.787791 6.447604 0.000000 8.587605 2.726633 11.008975 5.145167 5.148239 6.243411 4.711986 6.933252 4.560831 3.804932 5.202679 2.429300 2.787889 1.394478 7.183911 2.423016 0.000000 3.837056 8.962792 8.854341 3.959617 1.352176 3.645180 2.216143 1.320687 2.535609 4.252397 3.094938 5.163918 6.294542 5.287675 4.701644 7.327474 6.480216 0.000000 1.755603 9.929510 4.011557 3.532006 5.071778 2.453592 6.310598 5.986449 4.580140 5.351060 3.236417 6.239454 6.448232 7.239953 1.401634 7.577837 8.268765 4.860994 0.000000 4.028113 8.458956 4.017534 3.655289 5.657967 2.431829 6.828312 7.238891 4.589651 5.318191 3.257296 5.647183 5.398400 6.671597 1.399987 6.233781 7.372189 5.983473 2.401924 0.000000 8.990314 1.758087 10.700693 5.398209 6.071083 6.491398 5.848478 7.993963 5.239164 4.297987 5.582374 2.789455 2.400733 2.400918 7.242352 1.393622 1.389801 7.395012 8.406084 7.166575 0.000000 2.711345 10.828566 2.719898 4.520123 6.437446 3.728432 7.644962 7.268906 5.922144 6.364083 4.515011 7.241833 7.270345 8.353435 2.436402 8.382033 9.345367 6.199291 1.391386 2.786270 9.345669 0.000000 4.536652 9.481426 2.729268 4.611538 6.908379 3.710174 8.076627 8.335359 5.925352 6.329975 4.525247 6.727760 6.343290 7.856113 2.430950 7.173338 8.550056 7.117228 2.781190 1.388668 8.233389 2.421809 0.000000 4.003779 10.611534 1.756761 4.968138 7.228648 4.200551 8.422112 8.335444 6.476995 6.784622 5.023410 7.442696 7.209462 8.612822 2.794989 8.187667 9.456442 7.195743 2.395106 2.398039 9.253883 1.389388 1.392042 0.000000 5.731390 8.617079 10.610068 4.856949 2.092754 5.338610 1.323598 1.360880 3.496472 4.292239 4.432684 5.052330 6.404134 4.768264 6.452141 7.320162 5.935206 2.097634 6.712336 7.622607 7.106380 8.020788 8.798662 8.961247 0.000000 5.467213 5.696685 8.821030 3.097842 2.058765 3.167790 2.493586 4.220924 1.087592 2.807154 2.172417 2.658073 3.572204 2.600201 4.413507 4.262197 3.484341 3.357176 5.399878 5.067235 4.212154 6.681393 6.408654 7.098405 3.753864 0.000000 4.734398 7.083810 8.375625 3.771556 2.098021 2.428798 3.135120 4.035557 1.090625 4.195102 2.115457 4.324475 5.063028 4.367031 3.833244 5.737099 5.130698 2.900028 4.763415 4.649643 5.755453 6.106062 6.013734 6.620800 4.064085 1.773825 0.000000 5.830484 6.512156 8.378551 2.325234 4.261654 4.908015 4.222572 5.410419 4.182658 1.093390 3.778206 2.152626 2.868663 3.209906 5.292163 4.168603 4.415305 5.005643 5.745546 5.819232 4.785021 6.599018 6.657240 7.001482 4.929919 3.900221 5.249903 0.000000 5.418419 6.522021 8.942558 2.441889 2.674916 4.340535 2.465307 3.880678 2.918284 1.087973 3.085363 2.157792 3.437132 2.607199 5.139997 4.584948 4.000179 3.543001 5.658752 5.936866 4.794024 6.783747 7.013510 7.376059 3.259759 2.674561 3.999556 1.758403 0.000000 6.770463 4.868217 7.735742 3.044153 5.538406 4.834478 5.810047 7.345451 4.666119 2.746625 4.046692 2.153646 1.084377 3.392367 5.016314 2.141125 3.872211 6.550287 5.942900 4.843819 3.381926 6.603226 5.619006 6.445599 6.892543 4.144659 5.432648 2.846317 3.798283 0.000000 7.298815 4.873809 10.633870 4.230310 3.462561 5.481436 2.733849 4.937281 3.425925 2.707555 4.276682 2.151410 3.391796 1.084584 6.544921 3.872298 2.147313 4.699016 7.387792 7.127723 3.383063 8.585184 8.355131 9.003603 3.860925 2.541620 4.215972 3.434380 2.339847 4.290807 0.000000 8.914432 2.860262 9.508688 5.293003 7.028256 6.481120 7.116414 9.022059 5.993433 4.691195 5.787235 3.410974 2.155500 3.870214 6.830609 1.082457 3.400047 8.242607 7.980342 6.399688 2.150158 8.647860 7.196166 8.282661 8.354275 5.177735 6.520503 4.936909 5.548057 2.475578 4.954709 0.000000 9.325285 2.863676 11.987193 6.056358 5.545239 6.978931 4.939577 7.202741 5.090147 4.671820 5.952674 3.411758 3.870300 2.157873 8.022461 3.401670 1.082433 6.867768 9.110012 8.265355 2.148312 10.243852 9.488993 10.399895 6.102970 4.013312 5.549441 5.301340 4.676190 4.954597 2.481055 4.289761 0.000000 2.975720 9.543828 8.114764 4.046496 2.137405 3.206201 3.242243 2.151523 2.859615 4.772343 3.030556 5.728161 6.713752 6.020243 4.113895 7.781366 7.190468 1.079177 4.108734 5.461999 7.979098 5.424754 6.515312 6.486256 3.156557 3.863074 3.010857 5.497273 4.242345 6.832935 5.558798 8.617469 7.650175 0.000000 4.878647 7.614439 4.878143 3.845573 5.694194 2.634378 6.789676 7.501563 4.440557 5.263457 3.308136 5.298762 4.912618 6.231713 2.139169 5.556043 6.758562 6.232136 3.379580 1.083223 6.446591 3.869418 2.149093 3.384660 7.728530 4.734264 4.428187 5.856074 5.933015 4.457122 6.783993 5.660998 7.629556 5.835522 0.000000 2.839301 11.796748 2.866079 5.229048 7.016345 4.599638 8.194892 7.557850 6.681849 7.028887 5.322870 8.036432 8.138714 9.150855 3.412873 9.307123 10.212269 6.601190 2.148856 3.867418 10.269958 1.081159 3.403868 2.154425 8.418175 7.492819 6.891817 7.174590 7.372279 7.456898 9.313093 9.597059 11.103684 5.779085 4.950542 0.000000 5.618606 9.530250 2.868640 5.376676 7.779944 4.581678 8.909180 9.316596 6.697025 6.982992 5.347427 7.210243 6.631386 8.343607 3.411888 7.308285 8.901581 8.086842 3.863197 2.151855 8.423969 3.399605 1.082023 2.150260 9.708604 7.068292 6.756434 7.277309 7.753495 5.862023 8.944971 7.171429 9.853454 7.524017 2.486181 4.295145 0.000000 6.695368 8.975368 11.588610 5.710402 3.133468 6.397666 2.101653 2.152501 4.483598 4.903183 5.444410 5.601413 6.992570 5.166464 7.494661 7.849452 6.269378 3.138836 7.726909 8.650298 7.524606 9.009497 9.815018 9.962853 1.079296 4.592424 5.056675 5.415357 3.821012 7.542653 4.159065 8.910439 6.313423 4.169230 8.740596 9.367061 10.716546 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2111722 0.0938643 0.0693165 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= 1.03D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.96D-07 NBFU= 659 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= 652 652 652 652 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77463129030 -2653.77463129065 -0.000000000351 -2653.77463129 2 2.646272224158e+03 -1.154598255198e+04 3.603127749907e+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 4.1337 299.93 0.0071 0.000 105 106 0.65914 105 107 -0.16614 105 110 -0.10576 -2653.62271989 2 Singlet-A 4.6899 264.36 0.0259 0.000 102 106 -0.11203 102 110 -0.21884 105 106 0.13959 105 107 0.29322 105 108 0.47177 105 109 0.28310 3 Singlet-A 4.8375 256.30 0.0980 0.000 101 107 0.12288 104 106 0.64611 104 107 0.10793 104 108 -0.10166 4 Singlet-A 4.8624 254.99 0.0053 0.000 104 106 -0.10519 105 106 0.12488 105 107 0.60617 105 108 -0.26232 105 109 -0.11957 5 Singlet-A 5.0017 247.88 0.0319 0.000 101 107 0.25571 103 106 -0.29120 103 107 -0.22415 104 108 -0.34060 104 109 0.36568 6 Singlet-A 5.0664 244.72 0.0142 0.000 101 107 0.11373 103 106 0.22636 103 107 0.16284 104 106 -0.18485 104 107 0.55149 104 109 0.14332 104 110 0.11181 7 Singlet-A 5.1152 242.38 0.0187 0.000 102 106 -0.13225 105 108 -0.37385 105 109 0.56710 8 Singlet-A 5.1572 240.41 0.1591 0.000 102 106 0.37197 104 108 -0.10357 105 110 0.55012 9 Singlet-A 5.2077 238.08 0.0458 0.000 102 106 -0.23896 103 106 0.50556 103 107 -0.31117 104 107 -0.12872 104 108 -0.10960 105 110 0.12480 10 Singlet-A 5.2327 236.94 0.0686 0.000 102 106 0.44498 102 107 -0.15242 103 106 0.18437 103 107 -0.14340 104 107 -0.14364 104 110 0.14076 105 109 0.14391 105 110 -0.26763 105 111 0.10190 PT51919.800S Thu Jul 22 11:13:05 2021 GINC-BELVIS7 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF142 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7746313 RMSD=3.568e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -3.8434012743 -0.3611484163 -0.0474105448 0 6.717797147 0.350164229 0.6376941393 0 -4.0668042483 4.2402490284 -2.8995737795 0 -0.1077389951 -0.607549852 -1.0453803288 0 -0.3052776358 -2.3400042708 1.8501215457 0 -1.2123336122 0.7486096319 0.9924515493 0 0.5207511987 -3.4219823609 1.85402425 0 -1.6432586742 -4.0706677992 1.9935794447 0 0.2183188674 -0.980900383 1.7923108706 0 1.3077469533 -1.8017239158 -1.0285917804 0 -0.4145092364 -0.1869717734 0.6638000529 0 2.6429774363 -1.2397270207 -0.6065567679 0 3.1731735212 -0.0904804477 -1.2030891219 0 3.3896897402 -1.8920102076 0.3792100413 0 -1.8685132054 1.5368332437 0.0291533888 0 4.4195596115 0.3992237252 -0.8296717891 0 4.6409046572 -1.4119187858 0.76462317 0 -1.5902673094 -2.7523618798 1.9346290271 0 -3.1120178189 1.1685904403 -0.5025158761 0 -1.3268089637 2.7688715881 -0.3563363865 0 5.1441303306 -0.2682665649 0.1560436493 0 -3.7906303939 1.989269193 -1.398020038 0 -1.986757275 3.5986837777 -1.2531522785 0 -3.2169614416 3.1994284849 -1.7679079446 0 -0.3318474715 -4.4305728539 1.9419637814 0 1.2971234236 -1.0588495189 1.6784618952 0 -0.0044283981 -0.4554489321 2.7216905867 0 1.3345960693 -2.1117557211 -2.0767617933 0 1.0406283307 -2.6749409601 -0.4371318145 0 2.6021085127 0.4341326553 -1.9610733024 0 2.9844973841 -2.7749653271 0.8614251474 0 4.8280900674 1.2876245401 -1.29395613 0 5.2146240508 -1.9178943841 1.5304539643 0 -2.423394971 -2.0664162232 1.9351521695 0 -0.372626643 3.0656566342 0.0617877218 0 -4.7475596019 1.6835356118 -1.7976669999 0 -1.5552254171 4.5461933616 -1.547736576 0 0.0041333889 -5.4558699822 1.9695769484 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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF14 #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 CONF142 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 2642.8559792750 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 -0.0480326500 0.000000 10.607273 0.000000 5.418266 11.998027 0.000000 3.874510 7.094921 6.527893 0.000000 4.476027 7.617780 8.944743 3.379993 0.000000 3.038979 7.948055 5.957131 2.685527 3.331349 0.000000 5.659504 7.356081 10.116924 4.089325 1.361255 4.597796 0.000000 4.771457 9.554550 9.944238 4.856571 2.192252 4.940991 2.263450 0.000000 4.501804 6.734099 8.224139 2.880659 1.457621 2.382802 2.460519 3.612844 0.000000 5.438042 6.056053 8.300109 1.852008 3.343439 4.115777 3.399129 4.794795 3.133384 0.000000 3.506203 7.152551 6.755529 1.786698 2.460658 1.272733 3.571644 4.285001 1.518002 2.904786 0.000000 6.569449 4.547535 8.961542 2.856336 3.992253 4.623174 3.914146 5.757322 3.420603 1.508905 3.474237 0.000000 7.116261 4.018334 8.605263 3.325150 5.146074 4.975655 5.242155 7.018447 4.300748 2.537444 4.045498 1.399188 0.000000 7.405616 4.021251 10.195800 3.988898 4.002132 5.341119 3.570252 5.716932 3.589508 2.514864 4.178526 1.398138 2.407501 0.000000 2.740142 8.689260 4.551745 2.975454 4.559550 1.407058 5.799016 5.945904 3.715182 4.727940 2.342735 5.335444 5.439226 6.287146 0.000000 8.334664 2.727172 9.542345 4.642904 6.083482 5.929623 6.083136 8.044156 5.141008 3.816689 5.093359 2.427382 1.390226 2.787791 6.447604 0.000000 8.587605 2.726633 11.008975 5.145167 5.148239 6.243411 4.711986 6.933252 4.560831 3.804932 5.202679 2.429300 2.787889 1.394478 7.183911 2.423016 0.000000 3.837056 8.962792 8.854341 3.959617 1.352176 3.645180 2.216143 1.320687 2.535609 4.252397 3.094938 5.163918 6.294542 5.287675 4.701644 7.327474 6.480216 0.000000 1.755603 9.929510 4.011557 3.532006 5.071778 2.453592 6.310598 5.986449 4.580140 5.351060 3.236417 6.239454 6.448232 7.239953 1.401634 7.577837 8.268765 4.860994 0.000000 4.028113 8.458956 4.017534 3.655289 5.657967 2.431829 6.828312 7.238891 4.589651 5.318191 3.257296 5.647183 5.398400 6.671597 1.399987 6.233781 7.372189 5.983473 2.401924 0.000000 8.990314 1.758087 10.700693 5.398209 6.071083 6.491398 5.848478 7.993963 5.239164 4.297987 5.582374 2.789455 2.400733 2.400918 7.242352 1.393622 1.389801 7.395012 8.406084 7.166575 0.000000 2.711345 10.828566 2.719898 4.520123 6.437446 3.728432 7.644962 7.268906 5.922144 6.364083 4.515011 7.241833 7.270345 8.353435 2.436402 8.382033 9.345367 6.199291 1.391386 2.786270 9.345669 0.000000 4.536652 9.481426 2.729268 4.611538 6.908379 3.710174 8.076627 8.335359 5.925352 6.329975 4.525247 6.727760 6.343290 7.856113 2.430950 7.173338 8.550056 7.117228 2.781190 1.388668 8.233389 2.421809 0.000000 4.003779 10.611534 1.756761 4.968138 7.228648 4.200551 8.422112 8.335444 6.476995 6.784622 5.023410 7.442696 7.209462 8.612822 2.794989 8.187667 9.456442 7.195743 2.395106 2.398039 9.253883 1.389388 1.392042 0.000000 5.731390 8.617079 10.610068 4.856949 2.092754 5.338610 1.323598 1.360880 3.496472 4.292239 4.432684 5.052330 6.404134 4.768264 6.452141 7.320162 5.935206 2.097634 6.712336 7.622607 7.106380 8.020788 8.798662 8.961247 0.000000 5.467213 5.696685 8.821030 3.097842 2.058765 3.167790 2.493586 4.220924 1.087592 2.807154 2.172417 2.658073 3.572204 2.600201 4.413507 4.262197 3.484341 3.357176 5.399878 5.067235 4.212154 6.681393 6.408654 7.098405 3.753864 0.000000 4.734398 7.083810 8.375625 3.771556 2.098021 2.428798 3.135120 4.035557 1.090625 4.195102 2.115457 4.324475 5.063028 4.367031 3.833244 5.737099 5.130698 2.900028 4.763415 4.649643 5.755453 6.106062 6.013734 6.620800 4.064085 1.773825 0.000000 5.830484 6.512156 8.378551 2.325234 4.261654 4.908015 4.222572 5.410419 4.182658 1.093390 3.778206 2.152626 2.868663 3.209906 5.292163 4.168603 4.415305 5.005643 5.745546 5.819232 4.785021 6.599018 6.657240 7.001482 4.929919 3.900221 5.249903 0.000000 5.418419 6.522021 8.942558 2.441889 2.674916 4.340535 2.465307 3.880678 2.918284 1.087973 3.085363 2.157792 3.437132 2.607199 5.139997 4.584948 4.000179 3.543001 5.658752 5.936866 4.794024 6.783747 7.013510 7.376059 3.259759 2.674561 3.999556 1.758403 0.000000 6.770463 4.868217 7.735742 3.044153 5.538406 4.834478 5.810047 7.345451 4.666119 2.746625 4.046692 2.153646 1.084377 3.392367 5.016314 2.141125 3.872211 6.550287 5.942900 4.843819 3.381926 6.603226 5.619006 6.445599 6.892543 4.144659 5.432648 2.846317 3.798283 0.000000 7.298815 4.873809 10.633870 4.230310 3.462561 5.481436 2.733849 4.937281 3.425925 2.707555 4.276682 2.151410 3.391796 1.084584 6.544921 3.872298 2.147313 4.699016 7.387792 7.127723 3.383063 8.585184 8.355131 9.003603 3.860925 2.541620 4.215972 3.434380 2.339847 4.290807 0.000000 8.914432 2.860262 9.508688 5.293003 7.028256 6.481120 7.116414 9.022059 5.993433 4.691195 5.787235 3.410974 2.155500 3.870214 6.830609 1.082457 3.400047 8.242607 7.980342 6.399688 2.150158 8.647860 7.196166 8.282661 8.354275 5.177735 6.520503 4.936909 5.548057 2.475578 4.954709 0.000000 9.325285 2.863676 11.987193 6.056358 5.545239 6.978931 4.939577 7.202741 5.090147 4.671820 5.952674 3.411758 3.870300 2.157873 8.022461 3.401670 1.082433 6.867768 9.110012 8.265355 2.148312 10.243852 9.488993 10.399895 6.102970 4.013312 5.549441 5.301340 4.676190 4.954597 2.481055 4.289761 0.000000 2.975720 9.543828 8.114764 4.046496 2.137405 3.206201 3.242243 2.151523 2.859615 4.772343 3.030556 5.728161 6.713752 6.020243 4.113895 7.781366 7.190468 1.079177 4.108734 5.461999 7.979098 5.424754 6.515312 6.486256 3.156557 3.863074 3.010857 5.497273 4.242345 6.832935 5.558798 8.617469 7.650175 0.000000 4.878647 7.614439 4.878143 3.845573 5.694194 2.634378 6.789676 7.501563 4.440557 5.263457 3.308136 5.298762 4.912618 6.231713 2.139169 5.556043 6.758562 6.232136 3.379580 1.083223 6.446591 3.869418 2.149093 3.384660 7.728530 4.734264 4.428187 5.856074 5.933015 4.457122 6.783993 5.660998 7.629556 5.835522 0.000000 2.839301 11.796748 2.866079 5.229048 7.016345 4.599638 8.194892 7.557850 6.681849 7.028887 5.322870 8.036432 8.138714 9.150855 3.412873 9.307123 10.212269 6.601190 2.148856 3.867418 10.269958 1.081159 3.403868 2.154425 8.418175 7.492819 6.891817 7.174590 7.372279 7.456898 9.313093 9.597059 11.103684 5.779085 4.950542 0.000000 5.618606 9.530250 2.868640 5.376676 7.779944 4.581678 8.909180 9.316596 6.697025 6.982992 5.347427 7.210243 6.631386 8.343607 3.411888 7.308285 8.901581 8.086842 3.863197 2.151855 8.423969 3.399605 1.082023 2.150260 9.708604 7.068292 6.756434 7.277309 7.753495 5.862023 8.944971 7.171429 9.853454 7.524017 2.486181 4.295145 0.000000 6.695368 8.975368 11.588610 5.710402 3.133468 6.397666 2.101653 2.152501 4.483598 4.903183 5.444410 5.601413 6.992570 5.166464 7.494661 7.849452 6.269378 3.138836 7.726909 8.650298 7.524606 9.009497 9.815018 9.962853 1.079296 4.592424 5.056675 5.415357 3.821012 7.542653 4.159065 8.910439 6.313423 4.169230 8.740596 9.367061 10.716546 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2111722 0.0938643 0.0693165 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= 1.01D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 9.40D-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= 1223 1223 1223 1223 1223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77849000160 -2653.85817809825 -0.079688096651 -2653.85780487301 0.000373225245 -2653.85881033937 -0.001005466363 -2653.85885127969 -0.000040940317 -2653.85886045297 -0.000009173289 -2653.85886243467 -0.000001981700 -2653.85886255197 -0.000000117292 -2653.85886258188 -0.000000029911 -2653.85886258352 -0.000000001637 -2653.85886258325 0.000000000267 -2653.85886258354 -0.000000000287 -2653.85886258348 0.000000000060 -2653.85886258 13 2.645893550756e+03 -1.154620252172e+04 3.603642161759e+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. PT47291.400S Thu Jul 22 12:02:23 2021 GINC-BELVIS7 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cis CONF142 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8588626 RMSD=5.087e-09 Dipole=0.8690394,0.2037375,-0.2620519 Quadrupole=-7.755416,2.7109675,5.0444485,-2.6696146,-0.6966441,3.0373587 PG=C01 [X(C17H13Cl3N4S1)] 0 -3.8434012743 -0.3611484163 -0.0474105448 0 6.717797147 0.350164229 0.6376941393 0 -4.0668042483 4.2402490284 -2.8995737795 0 -0.1077389951 -0.607549852 -1.0453803288 0 -0.3052776358 -2.3400042708 1.8501215457 0 -1.2123336122 0.7486096319 0.9924515493 0 0.5207511987 -3.4219823609 1.85402425 0 -1.6432586742 -4.0706677992 1.9935794447 0 0.2183188674 -0.980900383 1.7923108706 0 1.3077469533 -1.8017239158 -1.0285917804 0 -0.4145092364 -0.1869717734 0.6638000529 0 2.6429774363 -1.2397270207 -0.6065567679 0 3.1731735212 -0.0904804477 -1.2030891219 0 3.3896897402 -1.8920102076 0.3792100413 0 -1.8685132054 1.5368332437 0.0291533888 0 4.4195596115 0.3992237252 -0.8296717891 0 4.6409046572 -1.4119187858 0.76462317 0 -1.5902673094 -2.7523618798 1.9346290271 0 -3.1120178189 1.1685904403 -0.5025158761 0 -1.3268089637 2.7688715881 -0.3563363865 0 5.1441303306 -0.2682665649 0.1560436493 0 -3.7906303939 1.989269193 -1.398020038 0 -1.986757275 3.5986837777 -1.2531522785 0 -3.2169614416 3.1994284849 -1.7679079446 0 -0.3318474715 -4.4305728539 1.9419637814 0 1.2971234236 -1.0588495189 1.6784618952 0 -0.0044283981 -0.4554489321 2.7216905867 0 1.3345960693 -2.1117557211 -2.0767617933 0 1.0406283307 -2.6749409601 -0.4371318145 0 2.6021085127 0.4341326553 -1.9610733024 0 2.9844973841 -2.7749653271 0.8614251474 0 4.8280900674 1.2876245401 -1.29395613 0 5.2146240508 -1.9178943841 1.5304539643 0 -2.423394971 -2.0664162232 1.9351521695 0 -0.372626643 3.0656566342 0.0617877218 0 -4.7475596019 1.6835356118 -1.7976669999 0 -1.5552254171 4.5461933616 -1.547736576 0 0.0041333889 -5.4558699822 1.9695769484