Gaussian 16 GINC-BELVIS8 PAULAPLA Optimization difenoconazole_RS CONF92 gas EM64L-G16RevC.01 18-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2557057/Gau-4582.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557057/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF92/opt #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 difenoconazole_RS CONF92 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 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 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 -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 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7317 1.7265 1.3976 1.4223 1.3913 1.4095 1.3571 1.3665 1.3359 1.4341 1.3414 1.3104 1.3074 1.3508 1.534 1.5278 1.5294 1.5151 1.0942 1.0893 1.089 1.09 1.097 1.3925 1.3928 1.0905 1.0893 1.0912 1.3873 1.3814 1.0813 1.3873 1.0815 1.3875 1.0816 1.0788 1.0788 1.3887 1.3851 1.3843 1.0824 1.386 1.0818 1.3869 1.081 1.385 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.8629 106.4884 120.3299 122.1116 109.6881 128.1006 102.5887 102.5178 106.4115 110.2205 111.103 108.3536 111.0286 109.6465 102.6294 110.8087 108.3917 113.576 111.1366 109.9915 112.4827 108.6465 108.6121 109.6968 109.4406 107.8464 102.8758 108.5577 111.4037 113.4424 111.7417 108.7106 123.6511 119.5737 116.7542 111.548 111.2129 110.0458 108.1479 108.0348 107.7125 121.7092 116.1605 122.1107 122.3712 118.8707 118.7559 119.3971 119.4227 121.1786 119.407 120.734 119.8584 123.1517 116.8778 119.9261 110.2395 122.9907 126.7697 114.9616 121.7735 123.2622 121.4608 118.0991 120.375 119.7447 120.4475 119.8073 119.9051 119.7636 120.3292 119.759 120.0647 120.1748 119.6433 120.1155 120.24 119.6673 119.7635 120.5689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -14.6407 -131.9182 106.3323 -6.3953 115.1813 -124.036 31.4807 149.9923 -89.5401 -34.5137 -154.9919 85.3358 -24.1321 158.2953 -57.0177 125.9057 -177.2098 -0.5653 90.6445 -147.7123 -30.6516 -85.3396 36.3036 153.3643 0.7119 -179.3995 177.0998 -3.0116 0.2574 -179.1588 -0.5085 179.6081 0.1521 179.5585 49.5923 -71.4513 170.4141 -66.4748 172.4816 54.3469 172.2015 51.1579 -66.9768 46.1792 -135.5455 164.3965 -17.3281 -75.9045 102.3709 24.5861 141.6483 -95.0294 -95.0831 21.9791 145.3013 140.2621 -102.6758 20.6465 -66.4753 54.3539 173.6301 48.4254 169.2547 -71.4691 173.6947 -65.4761 53.8001 1.4504 179.7778 -176.8699 1.4576 179.5929 0.1412 -2.0148 178.5334 178.5303 -1.0223 0.1156 -179.4371 0.9798 -179.3001 -179.5679 0.1522 -178.7227 -1.221 0.8218 178.3235 178.3469 0.6918 -1.3757 -179.0308 -177.3016 2.4357 -0.2908 179.4465 176.8587 -2.6223 -0.2509 -179.7319 0.4077 179.9568 -179.3313 0.2178 0.6705 -179.726 -179.8514 -0.248 179.8032 0.0146 0.2546 -179.534 179.6564 -0.5552 0.0535 179.8418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2715.9821142930 44 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= 712 RedAO= T EigKep= 1.45D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.23D-07 NBFU= 709 Berny optimization. local minimum Step number 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00410 0.00593 0.00771 0.01096 0.01432 0.01570 0.01961 0.02113 0.02175 0.02213 0.02252 0.02256 0.02258 0.02260 0.02264 0.02268 0.02273 0.02278 0.02278 0.02279 0.02281 0.02283 0.02286 0.02304 0.02372 0.02590 0.02620 0.02855 0.03646 0.03891 0.04371 0.04937 0.05248 0.05515 0.05718 0.05801 0.05845 0.05936 0.06905 0.07799 0.09471 0.09739 0.10667 0.11070 0.11452 0.13046 0.15089 0.15442 0.15750 0.15955 0.15997 0.15999 0.16000 0.16000 0.16000 0.16008 0.16014 0.16031 0.16098 0.16131 0.19366 0.20350 0.21443 0.22012 0.22497 0.23048 0.23374 0.23678 0.24394 0.24644 0.24857 0.24963 0.25005 0.25130 0.26037 0.26702 0.27677 0.29185 0.29967 0.30830 0.32552 0.33678 0.33981 0.34338 0.34532 0.34709 0.34828 0.34892 0.34943 0.35051 0.35696 0.35751 0.35790 0.35820 0.35870 0.35881 0.35920 0.36114 0.36214 0.36844 0.37540 0.38909 0.40747 0.41238 0.42816 0.43512 0.43636 0.43981 0.45124 0.46343 0.47433 0.47894 0.47947 0.48014 0.48134 0.48386 0.48519 0.50907 0.51523 0.53198 0.53943 0.55182 0.55924 0.60672 0.66723 -3.95743988e-08 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 R41 R42 R43 R44 R45 R46 R47 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33360 3.32203 2.68610 2.73262 2.66724 2.70040 2.59792 2.61757 2.56812 2.73434 2.55498 2.49937 2.49438 2.57669 2.91473 2.90447 2.89676 2.87328 2.06602 2.05727 2.05797 2.05870 2.07257 2.64569 2.64579 2.06309 2.06178 2.06792 2.63165 2.62205 2.04527 2.63237 2.04262 2.63194 2.04569 2.03794 2.03952 2.63370 2.62705 2.62888 2.04657 2.63268 2.04613 2.63270 2.04521 2.62926 2.04511 1.91222 1.85683 2.09622 2.13199 1.91151 2.23877 1.78757 1.79176 1.85575 1.93008 1.93535 1.87979 1.94151 1.91982 1.78745 1.92915 1.86861 1.98731 1.94673 1.93576 1.97151 1.89354 1.88986 1.90827 1.89343 1.90641 1.79394 1.88186 1.92837 1.98490 1.95058 1.91926 2.16449 2.07862 2.03978 1.93103 1.92836 1.91975 1.89301 1.89784 1.89303 2.12990 2.02326 2.12988 2.13460 2.05930 2.08926 2.08162 2.09268 2.10887 2.08120 2.12022 2.08176 2.14658 2.03660 2.09882 1.92625 2.13947 2.21739 2.00766 2.12316 2.15233 2.11590 2.05658 2.10879 2.08757 2.09148 2.10413 2.08938 2.08108 2.11272 2.08431 2.10336 2.09549 2.08302 2.10387 2.09629 2.08397 2.08597 2.11324 -0.18102 -2.21691 1.93177 -0.19780 1.92548 -2.24750 0.51822 2.58751 -1.59060 -0.62891 -2.73065 1.45466 -0.42271 2.77103 -1.00744 2.20010 -3.10531 -0.00617 1.63108 -2.53346 -0.46631 -1.45955 0.65909 2.72625 0.00733 -3.12159 3.10315 -0.02578 0.00324 -3.12970 -0.00493 3.12329 0.00096 3.13374 0.83318 -1.27711 2.92853 -1.18777 2.98512 0.90757 2.97675 0.86646 -1.21109 0.85768 -2.31102 2.91906 -0.24964 -1.28278 1.83170 0.49619 2.52544 -1.57186 -1.58679 0.44246 2.62834 2.48933 -1.76461 0.42127 -1.14905 0.94761 3.03704 0.85156 2.94822 -1.24553 3.06436 -1.12216 0.96727 0.01693 3.13945 -3.09811 0.02441 3.13713 0.00365 -0.02965 3.12005 3.12302 -0.01406 -0.00060 -3.13767 0.01083 -3.13310 -3.13901 0.00025 -3.10708 -0.01942 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0.00008 0.00008 0.00010 0.00013 0.00014 0.00005 0.00003 0.00003 0.00002 -0.00005 -0.00009 -0.00003 -0.00007 -0.00002 -0.00000 -0.00000 0.00001 0.00004 0.00005 0.00007 0.00008 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00006 0.00002 0.00001 0.00003 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00004 -0.00002 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0.00002 0.00004 0.00002 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00004 0.00001 0.00003 0.00004 0.00002 0.00006 0.00004 -0.00003 0.00002 -0.00004 0.00001 0.00000 -0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 3.33361 3.32205 2.68613 2.73261 2.66724 2.70042 2.59792 2.61756 2.56810 2.73435 2.55496 2.49936 2.49437 2.57666 2.91471 2.90445 2.89673 2.87328 2.06602 2.05726 2.05797 2.05870 2.07256 2.64570 2.64580 2.06309 2.06178 2.06791 2.63165 2.62204 2.04527 2.63236 2.04262 2.63193 2.04569 2.03795 2.03952 2.63369 2.62705 2.62888 2.04657 2.63268 2.04613 2.63269 2.04520 2.62924 2.04510 1.91223 1.85685 2.09619 2.13202 1.91150 2.23876 1.78760 1.79179 1.85573 1.93010 1.93532 1.87977 1.94153 1.91984 1.78746 1.92919 1.86859 1.98729 1.94674 1.93575 1.97152 1.89350 1.88988 1.90827 1.89344 1.90642 1.79393 1.88186 1.92837 1.98488 1.95058 1.91928 2.16450 2.07862 2.03976 1.93102 1.92836 1.91975 1.89302 1.89783 1.89304 2.12992 2.02322 2.12990 2.13460 2.05929 2.08926 2.08159 2.09271 2.10888 2.08120 2.12023 2.08175 2.14659 2.03658 2.09884 1.92624 2.13946 2.21741 2.00763 2.12317 2.15235 2.11590 2.05657 2.10881 2.08756 2.09148 2.10415 2.08937 2.08107 2.11273 2.08430 2.10337 2.09549 2.08300 2.10388 2.09629 2.08395 2.08596 2.11327 -0.18087 -2.21674 1.93191 -0.19793 1.92535 -2.24763 0.51811 2.58740 -1.59068 -0.62888 -2.73060 1.45469 -0.42226 2.77143 -1.00748 2.20003 -3.10524 -0.00594 1.63095 -2.53361 -0.46647 -1.45986 0.65876 2.72590 0.00722 -3.12170 3.10321 -0.02571 0.00296 -3.12973 -0.00499 3.12322 0.00118 3.13370 0.83301 -1.27723 2.92840 -1.18792 2.98502 0.90746 2.97658 0.86634 -1.21122 0.85774 -2.31097 2.91909 -0.24961 -1.28275 1.83173 0.49625 2.52548 -1.57180 -1.58678 0.44246 2.62836 2.48936 -1.76459 0.42132 -1.14908 0.94759 3.03702 0.85155 2.94822 -1.24553 3.06434 -1.12218 0.96726 0.01690 3.13943 -3.09814 0.02439 3.13713 0.00363 -0.02966 3.12003 3.12304 -0.01402 -0.00059 -3.13764 0.01086 -3.13308 -3.13895 0.00029 -3.10711 -0.01940 0.02991 3.11761 3.10544 0.01443 -0.03386 -3.12486 -3.08361 0.06077 -0.00990 3.13448 3.07845 -0.05902 0.00249 -3.13497 0.00877 -3.14155 -3.13563 -0.00277 0.00592 -3.14035 -3.13987 -0.00296 3.14024 -0.00037 0.00734 -3.13327 3.13556 -0.00702 -0.00137 3.13923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001619 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.860884e-08 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 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7641 1.7579 1.4214 1.446 1.4114 1.429 1.3748 1.3852 1.359 1.447 1.352 1.3226 1.32 1.3635 1.5424 1.537 1.5329 1.5205 1.0933 1.0887 1.089 1.0894 1.0968 1.4 1.4001 1.0917 1.091 1.0943 1.3926 1.3875 1.0823 1.393 1.0809 1.3928 1.0825 1.0784 1.0793 1.3937 1.3902 1.3911 1.083 1.3932 1.0828 1.3932 1.0823 1.3913 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5623 106.3882 120.1045 122.1541 109.5215 128.2719 102.4203 102.6604 106.3266 110.5853 110.8871 107.7042 111.2406 109.9975 102.4136 110.5323 107.0635 113.8646 111.5396 110.9108 112.9592 108.4921 108.2808 109.3358 108.4857 109.2294 102.7854 107.8225 110.4875 113.7261 111.7598 109.9654 124.016 119.0959 116.871 110.6398 110.4868 109.9934 108.4614 108.7379 108.4629 122.0344 115.9242 122.0331 122.3036 117.9889 119.7058 119.2679 119.902 120.8296 119.2442 121.4798 119.2759 122.9901 116.6888 120.2535 110.3658 122.5825 127.0472 115.0305 121.6483 123.3192 121.2321 117.8331 120.825 119.6087 119.833 120.558 119.7125 119.2372 121.0498 119.4221 120.5135 120.0625 119.3484 120.5427 120.1084 119.4026 119.5174 121.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -10.3716 -127.0198 110.6822 -11.3331 110.3217 -128.7722 29.692 148.2532 -91.1347 -36.0337 -156.4547 83.3461 -24.2197 158.7681 -57.7223 126.0566 -177.9213 -0.3533 93.4542 -145.1567 -26.7177 -83.6258 37.7633 156.2023 0.4202 -178.8542 177.7975 -1.4769 0.1855 -179.3186 -0.2826 178.9514 0.0553 179.5501 47.7377 -73.1731 167.7921 -68.0544 171.0347 52.0 170.5551 49.6442 -69.3905 49.1416 -132.4117 167.25 -14.3034 -73.4979 104.9487 28.4297 144.6973 -90.061 -90.9164 25.3512 150.5929 142.6278 -101.1046 24.1372 -65.8357 54.2942 174.0097 48.7907 168.9207 -71.3639 175.575 -64.295 55.4204 0.9701 179.8772 -177.5084 1.3988 179.7444 0.2091 -1.699 178.7657 178.9357 -0.8053 -0.0342 -179.7752 0.6204 -179.5133 -179.852 0.0143 -178.0223 -1.1128 1.7162 178.6257 177.9282 0.8293 -1.941 -179.0399 -176.6774 3.4829 -0.5689 179.5914 176.3816 -3.3822 0.1442 -179.6195 0.5028 -179.9974 -179.6587 -0.1589 0.3388 -179.9294 -179.9018 -0.17 179.9227 -0.0204 0.4206 -179.5225 179.6543 -0.4027 -0.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0529514182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.035550 0.000000 2.938792 10.303133 0.000000 4.509314 11.197865 2.233364 0.000000 5.064741 5.853236 6.366907 6.280214 0.000000 4.368082 12.188524 2.793613 2.907865 7.786939 0.000000 5.648283 13.337627 3.731088 3.157213 8.630465 1.335894 0.000000 5.765874 13.791560 4.075344 4.618197 9.811781 2.173035 2.244021 0.000000 3.155908 10.272547 1.397600 1.391343 5.690180 2.468239 3.283717 4.342484 0.000000 4.197458 10.989611 1.422282 2.299303 7.045292 3.620630 4.180344 4.544401 2.308018 0.000000 3.451478 10.947782 2.405885 2.373379 6.376112 1.434120 2.424482 3.566302 1.533956 3.499579 0.000000 4.894788 11.214595 2.305059 1.409546 6.645388 3.879761 4.127950 5.180733 2.244080 1.529437 3.539424 0.000000 2.733640 8.915173 2.413484 2.407368 4.164163 3.787283 4.650139 5.756776 1.527768 3.286716 2.502590 3.050110 0.000000 5.209172 12.345662 2.418552 3.186642 8.525123 3.651596 3.954379 3.815092 3.353921 1.515082 4.098544 2.547208 4.614844 0.000000 1.731725 7.760220 2.967362 3.709769 3.660097 4.512927 5.592633 6.336830 2.575035 4.029122 3.246530 4.180401 1.392484 5.343761 0.000000 3.994886 8.973329 3.579349 2.741997 3.606167 4.718094 5.316144 6.777316 2.524738 4.108333 3.429585 3.363386 1.392787 5.471878 2.371706 0.000000 2.653670 6.556656 4.300314 4.824203 2.413604 5.829345 6.867755 7.701528 3.853139 5.228253 4.494416 5.231555 2.432576 6.619948 1.387323 2.757932 0.000000 4.489958 7.974399 4.742877 4.111790 2.338691 5.989992 6.639824 8.069480 3.815562 5.282074 4.629747 4.588168 2.430698 6.717097 2.760621 1.381389 2.402170 0.000000 3.956261 6.683386 5.031477 4.980478 1.357098 6.463192 7.321028 8.475819 4.335711 5.753873 5.067227 5.392693 2.808634 7.214323 2.395567 2.390746 1.387306 1.387514 0.000000 4.480020 12.504459 3.078546 3.907919 8.597239 1.341397 2.188923 1.307411 3.315648 3.876441 2.496016 4.573150 4.620793 3.558291 5.084144 5.739545 6.439070 6.972263 7.272508 0.000000 6.302836 14.206831 4.328893 4.175021 9.763996 2.065136 1.310386 1.350770 4.249557 4.647492 3.449206 4.882060 5.698567 3.998963 6.526473 6.490437 7.859501 7.826605 8.434191 2.073509 0.000000 5.297734 4.488122 7.006445 7.272367 1.366546 8.622732 9.581643 10.543146 6.543024 7.710186 7.243518 7.519760 5.033625 9.184241 4.220757 4.731983 2.848243 3.576067 2.362661 9.285158 10.641402 0.000000 5.301349 3.984512 6.921388 7.439606 2.403474 8.905996 9.909788 10.689982 6.713044 7.479647 7.607983 7.439419 5.286765 8.944196 4.412567 5.142792 3.184721 4.149585 2.995684 9.445119 10.884222 1.388666 0.000000 6.075100 3.984801 8.090637 8.387683 2.359892 9.479054 10.465450 11.401460 7.581651 8.912419 8.088609 8.755326 6.084107 10.356359 5.181467 5.817971 3.802469 4.649822 3.443357 10.121113 11.528118 1.385131 2.406706 0.000000 6.077862 2.697088 7.942967 8.677847 3.657752 9.988679 11.060062 11.671049 7.873702 8.511884 8.731604 8.619511 6.499438 9.928644 5.489971 6.479226 4.300597 5.522456 4.316793 10.411846 11.973055 2.398376 1.384312 2.775891 0.000000 6.772606 2.696818 8.987347 9.508659 3.631318 10.510731 11.567868 12.334557 8.632884 9.800935 9.161007 9.782778 7.169243 11.224131 6.132536 7.031492 4.783159 5.910649 4.642930 11.037397 12.569049 2.398756 2.778359 1.386040 2.407348 0.000000 6.764995 1.726454 8.913161 9.630215 4.126953 10.735568 11.832862 12.451510 8.754393 9.613794 9.442952 9.715045 7.340970 11.021701 6.256570 7.307242 4.980764 6.267601 4.986599 11.163222 12.766927 2.761669 2.396993 2.395456 1.386868 1.384987 0.000000 4.262049 10.455453 2.049888 3.177323 6.945689 4.611167 5.258558 5.456052 3.059690 1.094150 4.367323 2.177889 3.649094 2.150843 4.139696 4.433106 5.185769 5.416476 5.737066 4.749673 5.682669 7.463490 7.044358 8.711608 7.984738 9.493944 9.161746 0.000000 2.773943 10.356354 2.756837 3.309503 6.154434 2.059653 3.245422 3.915579 2.160068 4.079030 1.089282 4.354274 2.664975 4.725886 2.919146 3.757663 4.111964 4.752825 4.898424 2.690002 4.088635 6.884256 7.275397 7.610369 8.304508 8.607948 8.914195 4.791301 0.000000 4.210247 11.239492 3.330516 2.582159 6.294307 2.059020 2.558386 4.196176 2.156607 4.269949 1.089014 3.946322 2.788814 4.903174 3.676268 3.306778 4.732612 4.449733 5.057173 3.306954 3.776715 7.298861 7.830926 8.083169 9.024031 9.250740 9.667463 5.161077 1.760560 0.000000 5.941407 12.233830 3.205385 2.037876 7.581714 4.313806 4.240615 5.343613 3.158280 2.203129 4.238083 1.090023 4.071712 2.636835 5.254988 4.230997 6.291098 5.445083 6.364084 4.988632 4.874031 8.503418 8.421739 9.751607 9.611942 10.800686 10.730902 2.836879 5.162210 4.540776 0.000000 4.996194 10.539828 2.874106 2.078199 5.983033 4.778169 5.109380 6.215124 2.731769 2.187618 4.182930 1.097030 2.975656 3.428404 4.026783 2.989524 4.845850 4.004496 4.826921 5.507882 5.941004 6.840706 6.694266 8.134293 7.890019 9.147594 9.033173 2.358832 4.885637 4.505424 1.777305 0.000000 5.576486 12.995187 2.753263 2.991902 8.850510 3.040381 3.052952 3.081973 3.335074 2.167555 3.754195 2.737537 4.774543 1.090498 5.650178 5.569227 6.973281 6.900112 7.511731 3.050914 3.027358 9.619167 9.521719 10.746854 10.573215 11.695359 11.608222 3.066233 4.514440 4.441402 2.636380 3.786165 0.000000 5.055302 12.326415 2.656113 3.995091 8.912398 3.836256 4.328335 3.614100 3.830462 2.162482 4.392863 3.485449 5.048121 1.089284 5.538122 6.086066 6.834523 7.283566 7.606404 3.363885 4.156273 9.451387 9.154521 10.570301 10.034710 11.348456 11.095102 2.536744 4.812634 5.329594 3.708714 4.294373 1.765133 0.000000 6.128037 12.892272 3.355677 3.834761 9.135699 4.660466 4.790050 4.680926 4.236446 2.149343 5.100176 2.890794 5.397313 1.091233 6.165568 6.103781 7.368004 7.306621 7.866667 4.587159 4.766480 9.788218 9.456928 11.020305 10.427819 11.869883 11.592084 2.446448 5.777361 5.830435 2.662135 3.628553 1.765447 1.760854 0.000000 4.865349 9.967383 3.853252 2.358303 4.461790 4.679060 5.007697 6.706245 2.696063 4.131949 3.556650 3.045642 2.136192 5.369454 3.355139 1.081282 3.839105 2.124748 3.364865 5.819572 6.219888 5.664455 6.081083 6.746121 7.438537 7.995052 8.289199 4.596226 4.149100 3.256166 3.698094 2.735352 5.331820 6.131965 5.910753 0.000000 2.751203 5.715051 4.974708 5.788549 2.697653 6.515590 7.644258 8.266909 4.711601 5.958759 5.239108 6.146315 3.401448 7.299164 2.137406 3.839105 1.081520 3.390165 2.155884 6.973747 8.560028 2.608947 2.842606 3.337629 3.694194 4.095935 4.236761 5.818356 4.682185 5.552769 7.224172 5.776170 7.713380 7.380879 8.063029 4.920245 0.000000 5.571199 8.312849 5.658578 4.721375 2.554225 6.788875 7.295994 8.889667 4.670650 6.053403 5.462280 5.159532 3.408324 7.468612 3.842194 2.145966 3.381594 1.081584 2.142267 7.852689 8.525973 3.871262 4.529878 4.871668 5.901531 6.168991 6.596943 6.188921 5.677334 5.136921 5.883510 4.487948 7.610377 8.123450 7.974361 2.454387 4.285549 0.000000 3.833460 11.849921 3.005666 4.376349 8.378606 2.130474 3.214922 2.135782 3.496239 3.983315 2.823083 4.923312 4.597090 3.804642 4.766933 5.861857 6.090477 6.989067 7.085849 1.078763 3.131893 8.923336 9.010228 9.716679 9.873876 10.531703 10.595962 4.669788 2.641679 3.777683 5.492282 5.748824 3.589094 3.371084 4.859167 6.128891 6.480923 7.951098 0.000000 7.373378 15.251058 5.279045 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10.867630 10.271174 10.723995 8.024184 4.373936 6.615370 10.150268 13.453434 2.491271 4.958281 0.000000 7.594635 2.862559 9.972891 10.475421 4.528981 11.317903 12.408979 13.144147 9.554778 10.946464 9.965214 10.875475 8.091513 12.334462 7.031430 7.959816 5.696778 6.828218 5.577391 11.828811 13.407816 3.391986 3.877063 2.155102 3.402192 1.082224 2.148887 10.757566 9.339261 10.032646 11.886086 10.258549 12.665723 12.434170 13.077066 8.923318 4.965154 7.035982 11.292512 14.430547 4.960008 2.501598 4.290321 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4535747 0.0629033 0.0611096 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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.2554982697 44 44 44 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 -0.0528217219 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.3792443924 44 44 44 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 -0.0530176398 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.8462485447 44 44 44 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 -0.0531520378 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.0798671303 44 44 44 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 -0.0531079078 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.1350991456 44 44 44 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 -0.0531908037 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.5190596147 44 44 44 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 -0.0532084018 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.6902519586 44 44 44 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 -0.0532585820 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.3674016924 44 44 44 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 -0.0532512638 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.4587243380 44 44 44 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 -0.0532747279 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.4008030981 44 44 44 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 -0.0532675348 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.3804929920 44 44 44 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 -0.0532668387 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= 712 RedAO= T EigKep= 1.52D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.30D-07 NBFU= 709 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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.32990183534 -2044.56980105945 -0.239899224110 -2044.89243323306 -0.322632173602 -2044.91707835018 -0.024645117124 -2044.93667075361 -0.019592403432 -2044.93740567063 -0.000734917019 -2044.93752668258 -0.000121011948 -2044.93753444045 -0.000007757874 -2044.93753532089 -0.000000880437 -2044.93753547608 -0.000000155187 -2044.93753548702 -0.000000010938 -2044.93753548897 -0.000000001955 -2044.93753548923 -0.000000000258 -2044.93753548964 -0.000000000410 -2044.93753548952 0.000000000122 -2044.93753548936 0.000000000161 -2044.93753549 16 2.039055266241e+03 -1.024011259972e+04 3.440190635115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 1.12905827e+00 7.88440234e-01 6.85351372e-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 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 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 1 1 1 1 -0.001625982 -0.015317414 -0.000802423 -0.012294563 -0.005447645 -0.005719806 -0.003303498 -0.014282277 -0.003035920 0.008667227 0.009531037 0.008460985 -0.000873771 0.011098899 0.005419548 -0.012326020 0.000623363 -0.000933080 0.006929932 0.016613816 0.006812364 0.008755473 -0.012169909 -0.002974581 -0.008993240 0.001811837 0.009307499 0.005260118 0.001770909 -0.010357584 -0.005790952 0.001189924 0.005592002 0.003601538 0.005532097 -0.010786851 -0.000155645 0.001080797 0.000146980 0.003985334 -0.002655685 -0.000538184 -0.000871899 0.004996665 0.000957629 0.003685132 0.004503965 0.000652587 -0.004547037 -0.002852022 -0.000228128 0.000977218 0.004896893 0.001128715 0.006269096 -0.002435840 -0.001156555 -0.012822468 -0.010384391 -0.004564582 0.017912034 -0.000532850 0.002470367 -0.005931794 -0.003830427 -0.002302891 0.003543343 0.001006750 -0.003853620 -0.000744218 0.001854011 0.004879140 0.001047454 -0.001224633 -0.005335355 -0.003829696 -0.000226290 0.004076750 0.005270571 0.002459058 0.002398250 -0.001236456 -0.000282704 0.000264926 -0.000170989 -0.000455038 -0.001634598 0.000839751 0.001492088 -0.001134591 0.000460451 -0.000362507 0.000915225 -0.001529799 0.000070056 0.001024983 -0.000589898 0.000396907 0.002344161 -0.001536570 -0.001410470 0.000326624 0.000733253 0.001244243 -0.001895509 0.001815074 -0.000822551 -0.000327004 -0.000173695 0.000879026 -0.000140179 -0.001397642 0.000650503 -0.000027981 -0.000386610 0.000714685 -0.000266175 0.000553327 0.000225395 0.000110740 0.001233871 0.000263256 0.000866261 0.001303910 0.000479216 0.000682943 -0.000541558 -0.000390910 -0.001065179 -0.001170107 -0.000301839 0.000242097 0.017912034 0.005093928 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94239379595 -2044.94239981471 -0.000006018769 -2044.94239982191 -0.000000007196 -2044.94239986339 -0.000000041482 -2044.94239986623 -0.000000002832 -2044.94239986663 -0.000000000400 -2044.94239986695 -0.000000000320 -2044.94239986701 -0.000000000066 -2044.94239986688 0.000000000136 -2044.94239987 9 2.038245845660e+03 -1.019635215116e+04 3.418836679480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT132754.799S Sun Jul 18 21:31:24 2021 1.04795944e+00 9.37500245e-01 6.40066131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9423999 4.696E-9 7.766E-6 -9.6786778,-0.4791946,10.1578724,8.8491379,-14.0884051,0.5209686 C01[X(C19H17Cl2N3O3)] -0.7146121 1.1452858 -0.7513057 -0.000009748 -0.000009944 -0.000001149 -0.000009154 -0.000004905 -0.000002939 0.000001793 -0.000001833 -0.000004013 -0.000007364 -0.000009037 0.000008040 0.000004070 0.000009767 -0.000011495 0.000002727 -0.000007524 -0.000021782 0.000002858 -0.000024545 0.000013517 -0.000007386 0.000011866 0.000017852 -0.000005993 0.000013185 0.000008463 0.000005221 0.000011535 0.000007886 0.000009550 0.000004480 -0.000009353 -0.000002205 -0.000009936 -0.000012505 0.000019916 -0.000015346 -0.000000071 -0.000008660 -0.000001647 -0.000000645 0.000004254 0.000019111 0.000000924 -0.000011943 0.000008588 -0.000001790 -0.000016401 -0.000003326 -0.000006983 0.000007949 -0.000003535 0.000001489 -0.000000544 -0.000008916 0.000007770 0.000004703 0.000014455 0.000010697 -0.000003129 0.000011100 -0.000024687 -0.000002001 -0.000004943 0.000000996 0.000009785 0.000002024 0.000009138 0.000001523 -0.000002626 0.000002580 -0.000011614 -0.000005899 -0.000005342 -0.000011483 -0.000003856 0.000001021 0.000021747 0.000009167 0.000008917 -0.000001102 -0.000003869 -0.000002791 0.000004217 0.000002285 0.000001615 -0.000005454 0.000000002 0.000005703 0.000000888 0.000001635 -0.000002087 0.000003571 -0.000000308 0.000000823 0.000002229 0.000001703 -0.000000770 0.000000969 0.000001442 -0.000002045 0.000003569 -0.000001273 0.000000409 -0.000000170 0.000001898 0.000002238 0.000000014 0.000000515 0.000001227 -0.000001077 0.000000464 -0.000002174 -0.000001767 -0.000002658 -0.000001288 0.000002682 0.000001025 -0.000000091 0.000000096 0.000000136 0.000000064 0.000001869 0.000000612 0.000000328 -0.000000477 -0.000000961 0.000002468 0.000001474 -0.000000111 -0.000000164 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS8 PAULAPLA Optimization difenoconazole_RS CONF92 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RS CONF92 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 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 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/difenoconazole_RS/gas/CONF92/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 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7641 1.7579 1.4214 1.446 1.4114 1.429 1.3748 1.3852 1.359 1.447 1.352 1.3226 1.32 1.3635 1.5424 1.537 1.5329 1.5205 1.0933 1.0887 1.089 1.0894 1.0968 1.4 1.4001 1.0917 1.091 1.0943 1.3926 1.3875 1.0823 1.393 1.0809 1.3928 1.0825 1.0784 1.0793 1.3937 1.3902 1.3911 1.083 1.3932 1.0828 1.3932 1.0823 1.3913 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5623 106.3882 120.1045 122.1541 109.5215 128.2719 102.4203 102.6604 106.3266 110.5853 110.8871 107.7042 111.2406 109.9975 102.4136 110.5323 107.0635 113.8646 111.5396 110.9108 112.9592 108.4921 108.2808 109.3358 108.4857 109.2294 102.7854 107.8225 110.4875 113.7261 111.7598 109.9654 124.016 119.0959 116.871 110.6398 110.4868 109.9934 108.4614 108.7379 108.4629 122.0344 115.9242 122.0331 122.3036 117.9889 119.7058 119.2679 119.902 120.8296 119.2442 121.4798 119.2759 122.9901 116.6888 120.2535 110.3658 122.5825 127.0472 115.0305 121.6483 123.3192 121.2321 117.8331 120.825 119.6087 119.833 120.558 119.7125 119.2372 121.0498 119.4221 120.5135 120.0625 119.3484 120.5427 120.1084 119.4026 119.5174 121.08 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -10.3716 -127.0198 110.6822 -11.3331 110.3217 -128.7722 29.692 148.2532 -91.1347 -36.0337 -156.4547 83.3461 -24.2197 158.7681 -57.7223 126.0566 -177.9213 -0.3533 93.4542 -145.1567 -26.7177 -83.6258 37.7633 156.2023 0.4202 -178.8542 177.7975 -1.4769 0.1855 -179.3186 -0.2826 178.9514 0.0553 179.5501 47.7377 -73.1731 167.7921 -68.0544 171.0347 52.0 170.5551 49.6442 -69.3905 49.1416 -132.4117 167.25 -14.3034 -73.4979 104.9487 28.4297 144.6973 -90.061 -90.9164 25.3512 150.5929 142.6278 -101.1046 24.1372 -65.8357 54.2942 174.0097 48.7907 168.9207 -71.3639 175.575 -64.295 55.4204 0.9701 179.8772 -177.5084 1.3988 179.7444 0.2091 -1.699 178.7657 178.9357 -0.8053 -0.0342 -179.7752 0.6204 -179.5133 -179.852 0.0143 -178.0223 -1.1128 1.7162 178.6257 177.9282 0.8293 -1.941 -179.0399 -176.6774 3.4829 -0.5689 179.5914 176.3816 -3.3822 0.1442 -179.6195 0.5028 -179.9974 -179.6587 -0.1589 0.3388 -179.9294 -179.9018 -0.17 179.9227 -0.0204 0.4206 -179.5225 179.6543 -0.4027 -0.0787 179.8643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00232 0.00293 0.00408 0.00541 0.00826 0.01042 0.01277 0.01304 0.01403 0.01688 0.01739 0.01795 0.01823 0.01837 0.02126 0.02150 0.02301 0.02340 0.02477 0.02496 0.02608 0.02714 0.02772 0.02937 0.02952 0.03097 0.03547 0.03666 0.03803 0.04255 0.04388 0.04440 0.04514 0.04877 0.05009 0.05672 0.05898 0.06149 0.06712 0.07251 0.08484 0.09102 0.09558 0.10372 0.10686 0.10814 0.10826 0.10943 0.11235 0.11567 0.11583 0.11662 0.11714 0.12006 0.12202 0.12319 0.12427 0.14577 0.15014 0.15527 0.16133 0.16162 0.17132 0.17632 0.17797 0.18214 0.19359 0.19526 0.19698 0.20521 0.20935 0.21883 0.22018 0.23310 0.23458 0.24182 0.24566 0.24837 0.25125 0.25517 0.25976 0.27828 0.28953 0.29404 0.29953 0.30769 0.31552 0.32098 0.32821 0.33140 0.33390 0.33788 0.34081 0.34333 0.34418 0.34577 0.34997 0.35815 0.35869 0.35932 0.36111 0.36210 0.36241 0.36353 0.36585 0.36788 0.37161 0.37345 0.38071 0.40790 0.41122 0.41217 0.42476 0.43023 0.44686 0.45873 0.45959 0.46424 0.46761 0.48609 0.50843 0.51005 0.52112 0.52166 0.60093 Angle between quadratic step and forces= 80.80 degrees. 1 2 3 0.00575830 0.00002340 0.00000000 0.00000794 0.00000002 0.00000002 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 R41 R42 R43 R44 R45 R46 R47 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33360 3.32203 2.68610 2.73262 2.66724 2.70040 2.59792 2.61757 2.56812 2.73434 2.55498 2.49937 2.49438 2.57669 2.91473 2.90447 2.89676 2.87328 2.06602 2.05727 2.05797 2.05870 2.07257 2.64569 2.64579 2.06309 2.06178 2.06792 2.63165 2.62205 2.04527 2.63237 2.04262 2.63194 2.04569 2.03794 2.03952 2.63370 2.62705 2.62888 2.04657 2.63268 2.04613 2.63270 2.04521 2.62926 2.04511 1.91222 1.85683 2.09622 2.13199 1.91151 2.23877 1.78757 1.79176 1.85575 1.93008 1.93535 1.87979 1.94151 1.91982 1.78745 1.92915 1.86861 1.98731 1.94673 1.93576 1.97151 1.89354 1.88986 1.90827 1.89343 1.90641 1.79394 1.88186 1.92837 1.98490 1.95058 1.91926 2.16449 2.07862 2.03978 1.93103 1.92836 1.91975 1.89301 1.89784 1.89303 2.12990 2.02326 2.12988 2.13460 2.05930 2.08926 2.08162 2.09268 2.10887 2.08120 2.12022 2.08176 2.14658 2.03660 2.09882 1.92625 2.13947 2.21739 2.00766 2.12316 2.15233 2.11590 2.05658 2.10879 2.08757 2.09148 2.10413 2.08938 2.08108 2.11272 2.08431 2.10336 2.09549 2.08302 2.10387 2.09629 2.08397 2.08597 2.11324 -0.18102 -2.21691 1.93177 -0.19780 1.92548 -2.24750 0.51822 2.58751 -1.59060 -0.62891 -2.73065 1.45466 -0.42271 2.77103 -1.00744 2.20010 -3.10531 -0.00617 1.63108 -2.53346 -0.46631 -1.45955 0.65909 2.72625 0.00733 -3.12159 3.10315 -0.02578 0.00324 -3.12970 -0.00493 3.12329 0.00096 3.13374 0.83318 -1.27711 2.92853 -1.18777 2.98512 0.90757 2.97675 0.86646 -1.21109 0.85768 -2.31102 2.91906 -0.24964 -1.28278 1.83170 0.49619 2.52544 -1.57186 -1.58679 0.44246 2.62834 2.48933 -1.76461 0.42127 -1.14905 0.94761 3.03704 0.85156 2.94822 -1.24553 3.06436 -1.12216 0.96727 0.01693 3.13945 -3.09811 0.02441 3.13713 0.00365 -0.02965 3.12005 3.12302 -0.01406 -0.00060 -3.13767 0.01083 -3.13310 -3.13901 0.00025 -3.10708 -0.01942 0.02995 3.11761 3.10543 0.01447 -0.03388 -3.12484 -3.08360 0.06079 -0.00993 3.13446 3.07844 -0.05903 0.00252 -3.13495 0.00878 -3.14155 -3.13564 -0.00277 0.00591 -3.14036 -3.13988 -0.00297 3.14024 -0.00036 0.00734 -3.13326 3.13556 -0.00703 -0.00137 3.13922 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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11.517584 11.291828 2.537298 4.757428 5.213423 3.735997 4.309262 1.771066 0.000000 6.287261 13.217204 3.380812 3.811885 9.284375 4.529295 4.640908 4.517955 4.237625 2.155713 5.030434 2.902678 5.460144 1.094294 6.288398 6.140821 7.511271 7.380603 7.984318 4.451888 4.595983 9.987409 9.706828 11.213815 10.714394 12.103228 11.863405 2.475656 5.741860 5.714344 2.677623 3.686472 1.776779 1.773155 0.000000 4.903973 10.050006 3.832203 2.328564 4.494956 4.731039 5.108779 6.771424 2.683514 4.119259 3.592144 3.013783 2.133999 5.328364 3.363841 1.082309 3.854782 2.141261 3.380484 5.857755 6.317927 5.711814 6.129305 6.792140 7.493563 8.048790 8.341004 4.615109 4.173144 3.307840 3.647385 2.689304 5.240057 6.088012 5.879964 0.000000 2.779687 5.772326 5.031002 5.835252 2.705037 6.541857 7.704059 8.303403 4.739691 6.106556 5.260545 6.239921 3.414889 7.423628 2.146753 3.853278 1.080909 3.399551 2.156870 6.992726 8.617153 2.614803 2.858362 3.353882 3.722616 4.122736 4.263918 6.038242 4.686979 5.589886 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13.893919 6.421002 5.152468 4.650232 5.434395 6.693884 3.453114 4.652995 5.027239 7.056578 9.658833 9.441992 4.166791 0.000000 5.091504 4.880887 6.324357 6.861779 2.662738 8.509498 9.525481 10.250436 6.202761 6.848350 7.260202 6.751796 4.838465 8.332408 4.112575 4.689783 3.084489 3.829587 2.887052 9.020611 10.466147 2.148726 1.083000 3.397914 2.154094 3.877806 3.391477 6.416863 7.019765 7.558643 7.704691 5.938433 8.880096 8.574042 8.839345 5.576904 2.989395 4.232801 8.582591 11.442513 0.000000 6.432672 4.887594 8.445880 8.538915 2.581776 9.527341 10.482136 11.523564 7.756374 9.413144 8.108910 9.107008 6.265399 10.805193 5.459502 5.913467 4.134717 4.732528 3.665571 10.244130 11.590159 2.139009 3.394147 1.082765 3.876019 2.160866 3.393654 9.409732 7.614171 7.993971 10.060360 8.531295 10.990135 11.056097 11.564618 6.791928 3.786913 4.851695 9.889812 12.559377 4.279636 0.000000 6.481355 2.860906 8.235750 9.144153 4.568710 10.459563 11.596517 12.026646 8.326825 8.820096 9.272519 8.978909 7.029442 10.219467 6.029968 7.084803 4.973359 6.225308 5.088508 10.769821 12.432670 3.392656 2.153026 3.875675 1.082277 3.401629 2.150085 8.248898 8.846505 9.675452 9.954813 8.212618 10.867630 10.271174 10.723995 8.024184 4.373936 6.615370 10.150268 13.453434 2.491271 4.958281 0.000000 7.594635 2.862559 9.972891 10.475421 4.528981 11.317903 12.408979 13.144147 9.554778 10.946464 9.965214 10.875475 8.091513 12.334462 7.031430 7.959816 5.696778 6.828218 5.577391 11.828811 13.407816 3.391986 3.877063 2.155102 3.402192 1.082224 2.148887 10.757566 9.339261 10.032646 11.886086 10.258549 12.665723 12.434170 13.077066 8.923318 4.965154 7.035982 11.292512 14.430547 4.960008 2.501598 4.290321 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4535747 0.0629033 0.0611096 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= 712 RedAO= T EigKep= 1.52D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.30D-07 NBFU= 709 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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94239986678 -2044.94239987 1 2.038245845792e+03 -1.019635215386e+04 3.418836682045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.59% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.38D+02 8.84D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 8.07D+01 1.14D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 6.59D-01 5.58D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.25D-03 3.60D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.01D-05 2.09D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.71D-08 9.33D-06. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.39D-11 2.47D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.28D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.199 -16.072 242.500 -9.058 -11.067 210.506 478.025 -34.672 422.095 -16.954 -31.733 340.715 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT150476.800S Mon Jul 19 00:08:15 2021 1.04795950e+00 9.37500820e-01 6.40065939e-01 3.84199461e+02 -1.60719144e+01 2.42499804e+02 -9.05786989e+00 -1.10674680e+01 2.10505754e+02 -2.3390 -2.0322 -0.0006 0.0011 0.0018 1.2428 7.4645 20.8850 26.6139 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF92/ #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 difenoconazole_RS CONF92 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 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 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 739 A 712 A 712 1142 739 105 105 2694.3804929920 44 44 44 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 -0.0532668387 0.000000 8.107229 0.000000 3.023442 10.414431 0.000000 4.585172 11.319046 2.267282 0.000000 5.112118 5.905317 6.413557 6.321265 0.000000 4.370990 12.268517 2.820556 2.945434 7.844975 0.000000 5.686693 13.458596 3.798268 3.236184 8.726872 1.358989 0.000000 5.772435 13.871348 4.110952 4.685821 9.881545 2.193736 2.265956 0.000000 3.203324 10.365491 1.421422 1.411441 5.724037 2.492756 3.349762 4.388577 0.000000 4.357270 11.223243 1.446043 2.315450 7.169940 3.596626 4.181549 4.514109 2.342633 0.000000 3.461133 11.026837 2.437454 2.386476 6.423205 1.446952 2.456328 3.600331 1.542410 3.507564 0.000000 5.012725 11.391188 2.322460 1.428993 6.723591 3.903818 4.192555 5.221456 2.274274 1.532897 3.560852 0.000000 2.773461 8.993673 2.437325 2.434404 4.189344 3.819336 4.724727 5.804544 1.536980 3.364637 2.522452 3.103750 0.000000 5.332871 12.591952 2.438276 3.163877 8.627873 3.525723 3.829899 3.684322 3.342805 1.520475 4.024370 2.558815 4.652202 0.000000 1.764063 7.833074 3.014251 3.751404 3.683920 4.530207 5.648624 6.368135 2.594223 4.153553 3.255943 4.263185 1.400040 5.430319 0.000000 4.042329 9.050064 3.588215 2.748917 3.629388 4.773462 5.415581 6.846233 2.532865 4.154908 3.471157 3.384927 1.400094 5.487275 2.385858 0.000000 2.683149 6.621569 4.344083 4.864165 2.432249 5.857213 6.933003 7.740509 3.875035 5.357187 4.515303 5.314204 2.442900 6.719536 1.392610 2.772512 0.000000 4.537277 8.043607 4.761127 4.126991 2.355785 6.047575 6.739880 8.140231 3.830862 5.352796 4.673671 4.625011 2.441691 6.760762 2.775668 1.387531 2.415612 0.000000 3.992761 6.748429 5.059960 5.006516 1.374760 6.505188 7.402676 8.529515 4.352357 5.856695 5.098903 5.453388 2.816371 7.290926 2.403455 2.398587 1.392992 1.392764 0.000000 4.468526 12.566122 3.091593 3.949354 8.645549 1.352036 2.214233 1.319970 3.337407 3.838873 2.518958 4.591007 4.644275 3.433705 5.093790 5.783514 6.457861 7.018781 7.304265 0.000000 6.333349 14.319236 4.391110 4.262146 9.859323 2.090295 1.322611 1.363526 4.316483 4.638102 3.486642 4.948593 5.771454 3.867324 6.580392 6.587846 7.922018 7.925510 8.513905 2.095342 0.000000 5.340066 4.522070 7.066253 7.336188 1.385158 8.679738 9.679702 10.607794 6.589664 7.866180 7.292897 7.627583 5.069889 9.326637 4.250705 4.769968 2.871404 3.609400 2.391421 9.328337 10.735407 0.000000 5.352115 4.020761 6.985005 7.524375 2.421362 8.966854 10.019902 10.754921 6.770607 7.657403 7.663139 7.569593 5.331945 9.126740 4.453228 5.184802 3.215603 4.183570 3.024243 9.485121 10.987072 1.393696 0.000000 6.117317 4.021859 8.159108 8.443795 2.376841 9.532186 10.550416 11.464217 7.626886 9.071337 8.134361 8.859726 6.119095 10.494555 5.211837 5.854577 3.828759 4.682054 3.473595 10.167110 11.611560 1.390175 2.420862 0.000000 6.133102 2.726904 8.019941 8.775432 3.682618 10.052118 11.171853 11.736392 7.941362 8.710749 8.791430 8.766716 6.553104 10.140653 5.539269 6.528928 4.339901 5.563617 4.353135 10.453684 12.076534 2.406974 1.391144 2.793445 0.000000 6.819475 2.726962 9.068113 9.581191 3.655356 10.566802 11.656883 12.397571 8.689488 9.983151 9.211994 9.907702 7.214175 11.394368 6.172612 7.077043 4.818242 5.950844 4.680581 11.084163 12.654678 2.406937 2.794878 1.393156 2.424466 0.000000 6.814182 1.757943 8.993393 9.716024 4.147566 10.792128 11.929875 12.511974 8.816091 9.809272 9.495814 9.853849 7.388822 11.221191 6.300034 7.352637 5.016056 6.305403 5.020717 11.204284 12.857728 2.764131 2.404229 2.403490 1.393163 1.391342 0.000000 4.469635 10.769330 2.052833 3.208354 7.140004 4.584468 5.255116 5.390306 3.109605 1.093291 4.392442 2.185327 3.767100 2.166504 4.321073 4.521056 5.382273 5.540174 5.904772 4.688163 5.650117 7.694554 7.297431 8.949838 8.261142 9.758176 9.438282 0.000000 2.756185 10.412845 2.794138 3.321228 6.185790 2.068355 3.266078 3.947281 2.162442 4.109360 1.088658 4.381202 2.667840 4.683035 2.907654 3.785259 4.114689 4.782871 4.914785 2.715729 4.116898 6.913424 7.306799 7.639870 8.340302 8.641010 8.945936 4.841782 0.000000 4.232086 11.337101 3.350233 2.555946 6.361153 2.065967 2.564524 4.224701 2.151790 4.253397 1.089032 3.937702 2.815448 4.790057 3.697351 3.362498 4.770149 4.512356 5.108381 3.331732 3.797061 7.369081 7.905390 8.148395 9.102528 9.320581 9.738670 5.173716 1.775419 0.000000 6.061005 12.412720 3.239752 2.044948 7.642272 4.343431 4.305575 5.406983 3.186316 2.209181 4.253505 1.089419 4.113867 2.666657 5.329445 4.234501 6.363103 5.461420 6.408679 5.025075 4.955424 8.600169 8.549824 9.841160 9.761247 10.915462 10.867280 2.837066 5.184872 4.510680 0.000000 5.083172 10.700186 2.845882 2.083744 6.048711 4.789207 5.174766 6.239790 2.730500 2.190699 4.188031 1.096758 3.001600 3.459028 4.083055 2.990814 4.907394 4.026711 4.871851 5.503050 6.004101 6.935889 6.810605 8.226122 8.021912 9.258947 9.156751 2.379253 4.888068 4.496760 1.790438 0.000000 5.616837 13.143582 2.750452 2.925324 8.863887 2.864324 2.875235 2.975469 3.268025 2.161942 3.610760 2.738592 4.740544 1.091742 5.651741 5.519543 6.982905 6.870131 7.503180 2.921872 2.888228 9.668588 9.617141 10.783472 10.695434 11.762244 11.709743 3.071942 4.400396 4.246634 2.681687 3.797366 0.000000 5.166615 12.570309 2.658688 3.971828 9.010570 3.684400 4.179688 3.424894 3.808627 2.159501 4.306361 3.490680 5.073667 1.091049 5.614013 6.094858 6.926667 7.321317 7.676562 3.190523 3.983308 9.587445 9.327977 10.706830 10.239846 11.517584 11.291828 2.537298 4.757428 5.213423 3.735997 4.309262 1.771066 0.000000 6.287261 13.217204 3.380812 3.811885 9.284375 4.529295 4.640908 4.517955 4.237625 2.155713 5.030434 2.902678 5.460144 1.094294 6.288398 6.140821 7.511271 7.380603 7.984318 4.451888 4.595983 9.987409 9.706828 11.213815 10.714394 12.103228 11.863405 2.475656 5.741860 5.714344 2.677623 3.686472 1.776779 1.773155 0.000000 4.903973 10.050006 3.832203 2.328564 4.494956 4.731039 5.108779 6.771424 2.683514 4.119259 3.592144 3.013783 2.133999 5.328364 3.363841 1.082309 3.854782 2.141261 3.380484 5.857755 6.317927 5.711814 6.129305 6.792140 7.493563 8.048790 8.341004 4.615109 4.173144 3.307840 3.647385 2.689304 5.240057 6.088012 5.879964 0.000000 2.779687 5.772326 5.031002 5.835252 2.705037 6.541857 7.704059 8.303403 4.739691 6.106556 5.260545 6.239921 3.414889 7.423628 2.146753 3.853278 1.080909 3.399551 2.156870 6.992726 8.617153 2.614803 2.858362 3.353882 3.722616 4.122736 4.263918 6.038242 4.686979 5.589886 7.310056 5.846181 7.743071 7.501704 8.235947 4.935487 0.000000 5.619097 8.366024 5.676991 4.740071 2.555698 6.863210 7.416186 8.977788 4.692879 6.115579 5.519636 5.191354 3.425402 7.507982 3.858123 2.160059 3.390696 1.082534 2.141557 7.914143 8.645670 3.891548 4.548505 4.890616 5.926632 6.194783 6.618806 6.299271 5.719303 5.215909 5.892292 4.508623 7.582178 8.157436 8.041194 2.489220 4.287513 0.000000 3.797270 11.884136 2.981355 4.388796 8.399293 2.135744 3.238995 2.149551 3.488324 3.927231 2.838254 4.909273 4.588998 3.694714 4.750157 5.871735 6.083962 7.002917 7.088849 1.078431 3.153865 8.937009 9.011946 9.743427 9.878997 10.558908 10.609724 4.584998 2.673810 3.804921 5.500340 5.701764 3.486180 3.216665 4.742858 6.130119 6.479818 7.976435 0.000000 7.408279 15.372424 5.348367 5.003397 10.798339 3.130772 2.100497 2.154236 5.256383 5.413348 4.475456 5.616543 6.721533 4.485367 7.602665 7.436324 8.933553 8.787746 9.459611 3.136543 1.079265 11.720901 11.985922 12.606524 13.099568 13.676895 13.893919 6.421002 5.152468 4.650232 5.434395 6.693884 3.453114 4.652995 5.027239 7.056578 9.658833 9.441992 4.166791 0.000000 5.091504 4.880887 6.324357 6.861779 2.662738 8.509498 9.525481 10.250436 6.202761 6.848350 7.260202 6.751796 4.838465 8.332408 4.112575 4.689783 3.084489 3.829587 2.887052 9.020611 10.466147 2.148726 1.083000 3.397914 2.154094 3.877806 3.391477 6.416863 7.019765 7.558643 7.704691 5.938433 8.880096 8.574042 8.839345 5.576904 2.989395 4.232801 8.582591 11.442513 0.000000 6.432672 4.887594 8.445880 8.538915 2.581776 9.527341 10.482136 11.523564 7.756374 9.413144 8.108910 9.107008 6.265399 10.805193 5.459502 5.913467 4.134717 4.732528 3.665571 10.244130 11.590159 2.139009 3.394147 1.082765 3.876019 2.160866 3.393654 9.409732 7.614171 7.993971 10.060360 8.531295 10.990135 11.056097 11.564618 6.791928 3.786913 4.851695 9.889812 12.559377 4.279636 0.000000 6.481355 2.860906 8.235750 9.144153 4.568710 10.459563 11.596517 12.026646 8.326825 8.820096 9.272519 8.978909 7.029442 10.219467 6.029968 7.084803 4.973359 6.225308 5.088508 10.769821 12.432670 3.392656 2.153026 3.875675 1.082277 3.401629 2.150085 8.248898 8.846505 9.675452 9.954813 8.212618 10.867630 10.271174 10.723995 8.024184 4.373936 6.615370 10.150268 13.453434 2.491271 4.958281 0.000000 7.594635 2.862559 9.972891 10.475421 4.528981 11.317903 12.408979 13.144147 9.554778 10.946464 9.965214 10.875475 8.091513 12.334462 7.031430 7.959816 5.696778 6.828218 5.577391 11.828811 13.407816 3.391986 3.877063 2.155102 3.402192 1.082224 2.148887 10.757566 9.339261 10.032646 11.886086 10.258549 12.665723 12.434170 13.077066 8.923318 4.965154 7.035982 11.292512 14.430547 4.960008 2.501598 4.290321 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4535747 0.0629033 0.0611096 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= 712 RedAO= T EigKep= 1.52D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.30D-07 NBFU= 709 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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94239986688 -2044.94239987 1 2.038245845953e+03 -1.019635215332e+04 3.418836681342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT874S Mon Jul 19 00:09:12 2021 GINC-BELVIS8 PAULAPLA 19-Jul-2021 0 Wavefunction difenoconazole_RS CONF92 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9423999 RMSD=8.176e-09 Dipole=-0.7146122,1.1452854,-0.7513058 Quadrupole=-9.6786692,-0.4791937,10.1578629,8.8491295,-14.0884069,0.5209679 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.0077263509 -1.9648779049 0.1889467611 0 -7.5734274077 0.1821691239 -1.7801928814 0 2.7169285544 -0.9966267336 -0.6941982064 0 3.5513679819 0.9258519028 0.1708756395 0 -2.5792677023 2.4478266752 0.4102263844 0 4.0578748182 -1.5203878836 1.7313063489 0 5.2472609472 -1.0042449373 2.1385035353 0 5.5047648754 -3.1421080576 1.4329607638 0 2.5641999912 -0.0636449056 0.3672432585 0 3.6307877557 -0.463333565 -1.6798446415 0 2.8403745812 -0.7385063912 1.7264041065 0 3.7756268174 0.9975184724 -1.2385895121 0 1.1540337491 0.5476621278 0.3608309691 0 4.9373819581 -1.2408852211 -1.6714966339 0 -0.0246407247 -0.2030045222 0.2751670636 0 1.0131724901 1.9357236904 0.4779035726 0 -1.2825592169 0.3944930221 0.2753048699 0 -0.2269432014 2.5580930618 0.4745272797 0 -1.3777276813 1.781404884 0.3638780161 0 4.2377897437 -2.7926470512 1.3106060328 0 6.0779891511 -2.0144661689 1.9419209198 0 -3.7191273257 1.8625092161 -0.1158780806 0 -3.7766469549 1.4635595452 -1.450014302 0 -4.8341851317 1.7577250142 0.7076821923 0 -4.9610796301 0.9429898367 -1.9612951931 0 -6.0244678993 1.2451066371 0.1964741498 0 -6.0763683244 0.8381702675 -1.1330149695 0 3.136132606 -0.5419411333 -2.6516587381 0 2.0083679793 -1.3934710979 1.9793132343 0 2.9296132095 0.0373768785 2.4853715893 0 4.7728233128 1.4065165581 -1.3971874523 0 3.0264901351 1.642089082 -1.7141958967 0 5.4653896364 -1.0960049381 -0.7269765609 0 4.7478497679 -2.3074776939 -1.8012885659 0 5.5802105858 -0.9010991667 -2.4892964016 0 1.9122047285 2.5318646862 0.565940538 0 -2.1703871337 -0.2187228436 0.2113363471 0 -0.3200198388 3.6333759341 0.5580993044 0 3.4317313012 -3.396109001 0.9244496977 0 7.1279766985 -1.9387438703 2.1798411173 0 -2.9001374468 1.5584467113 -2.0789946869 0 -4.7625299409 2.0810894625 1.7385469078 0 -5.02206376 0.6286088945 -2.9951079669 0 -6.9009993333 1.1586331786 0.8253016093 Gaussian 16 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF92/ #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 difenoconazole_RS CONF92 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 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 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 739 A 712 A 712 1142 739 105 105 2694.3804929920 44 44 44 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 -0.0532668387 0.000000 8.107229 0.000000 3.023442 10.414431 0.000000 4.585172 11.319046 2.267282 0.000000 5.112118 5.905317 6.413557 6.321265 0.000000 4.370990 12.268517 2.820556 2.945434 7.844975 0.000000 5.686693 13.458596 3.798268 3.236184 8.726872 1.358989 0.000000 5.772435 13.871348 4.110952 4.685821 9.881545 2.193736 2.265956 0.000000 3.203324 10.365491 1.421422 1.411441 5.724037 2.492756 3.349762 4.388577 0.000000 4.357270 11.223243 1.446043 2.315450 7.169940 3.596626 4.181549 4.514109 2.342633 0.000000 3.461133 11.026837 2.437454 2.386476 6.423205 1.446952 2.456328 3.600331 1.542410 3.507564 0.000000 5.012725 11.391188 2.322460 1.428993 6.723591 3.903818 4.192555 5.221456 2.274274 1.532897 3.560852 0.000000 2.773461 8.993673 2.437325 2.434404 4.189344 3.819336 4.724727 5.804544 1.536980 3.364637 2.522452 3.103750 0.000000 5.332871 12.591952 2.438276 3.163877 8.627873 3.525723 3.829899 3.684322 3.342805 1.520475 4.024370 2.558815 4.652202 0.000000 1.764063 7.833074 3.014251 3.751404 3.683920 4.530207 5.648624 6.368135 2.594223 4.153553 3.255943 4.263185 1.400040 5.430319 0.000000 4.042329 9.050064 3.588215 2.748917 3.629388 4.773462 5.415581 6.846233 2.532865 4.154908 3.471157 3.384927 1.400094 5.487275 2.385858 0.000000 2.683149 6.621569 4.344083 4.864165 2.432249 5.857213 6.933003 7.740509 3.875035 5.357187 4.515303 5.314204 2.442900 6.719536 1.392610 2.772512 0.000000 4.537277 8.043607 4.761127 4.126991 2.355785 6.047575 6.739880 8.140231 3.830862 5.352796 4.673671 4.625011 2.441691 6.760762 2.775668 1.387531 2.415612 0.000000 3.992761 6.748429 5.059960 5.006516 1.374760 6.505188 7.402676 8.529515 4.352357 5.856695 5.098903 5.453388 2.816371 7.290926 2.403455 2.398587 1.392992 1.392764 0.000000 4.468526 12.566122 3.091593 3.949354 8.645549 1.352036 2.214233 1.319970 3.337407 3.838873 2.518958 4.591007 4.644275 3.433705 5.093790 5.783514 6.457861 7.018781 7.304265 0.000000 6.333349 14.319236 4.391110 4.262146 9.859323 2.090295 1.322611 1.363526 4.316483 4.638102 3.486642 4.948593 5.771454 3.867324 6.580392 6.587846 7.922018 7.925510 8.513905 2.095342 0.000000 5.340066 4.522070 7.066253 7.336188 1.385158 8.679738 9.679702 10.607794 6.589664 7.866180 7.292897 7.627583 5.069889 9.326637 4.250705 4.769968 2.871404 3.609400 2.391421 9.328337 10.735407 0.000000 5.352115 4.020761 6.985005 7.524375 2.421362 8.966854 10.019902 10.754921 6.770607 7.657403 7.663139 7.569593 5.331945 9.126740 4.453228 5.184802 3.215603 4.183570 3.024243 9.485121 10.987072 1.393696 0.000000 6.117317 4.021859 8.159108 8.443795 2.376841 9.532186 10.550416 11.464217 7.626886 9.071337 8.134361 8.859726 6.119095 10.494555 5.211837 5.854577 3.828759 4.682054 3.473595 10.167110 11.611560 1.390175 2.420862 0.000000 6.133102 2.726904 8.019941 8.775432 3.682618 10.052118 11.171853 11.736392 7.941362 8.710749 8.791430 8.766716 6.553104 10.140653 5.539269 6.528928 4.339901 5.563617 4.353135 10.453684 12.076534 2.406974 1.391144 2.793445 0.000000 6.819475 2.726962 9.068113 9.581191 3.655356 10.566802 11.656883 12.397571 8.689488 9.983151 9.211994 9.907702 7.214175 11.394368 6.172612 7.077043 4.818242 5.950844 4.680581 11.084163 12.654678 2.406937 2.794878 1.393156 2.424466 0.000000 6.814182 1.757943 8.993393 9.716024 4.147566 10.792128 11.929875 12.511974 8.816091 9.809272 9.495814 9.853849 7.388822 11.221191 6.300034 7.352637 5.016056 6.305403 5.020717 11.204284 12.857728 2.764131 2.404229 2.403490 1.393163 1.391342 0.000000 4.469635 10.769330 2.052833 3.208354 7.140004 4.584468 5.255116 5.390306 3.109605 1.093291 4.392442 2.185327 3.767100 2.166504 4.321073 4.521056 5.382273 5.540174 5.904772 4.688163 5.650117 7.694554 7.297431 8.949838 8.261142 9.758176 9.438282 0.000000 2.756185 10.412845 2.794138 3.321228 6.185790 2.068355 3.266078 3.947281 2.162442 4.109360 1.088658 4.381202 2.667840 4.683035 2.907654 3.785259 4.114689 4.782871 4.914785 2.715729 4.116898 6.913424 7.306799 7.639870 8.340302 8.641010 8.945936 4.841782 0.000000 4.232086 11.337101 3.350233 2.555946 6.361153 2.065967 2.564524 4.224701 2.151790 4.253397 1.089032 3.937702 2.815448 4.790057 3.697351 3.362498 4.770149 4.512356 5.108381 3.331732 3.797061 7.369081 7.905390 8.148395 9.102528 9.320581 9.738670 5.173716 1.775419 0.000000 6.061005 12.412720 3.239752 2.044948 7.642272 4.343431 4.305575 5.406983 3.186316 2.209181 4.253505 1.089419 4.113867 2.666657 5.329445 4.234501 6.363103 5.461420 6.408679 5.025075 4.955424 8.600169 8.549824 9.841160 9.761247 10.915462 10.867280 2.837066 5.184872 4.510680 0.000000 5.083172 10.700186 2.845882 2.083744 6.048711 4.789207 5.174766 6.239790 2.730500 2.190699 4.188031 1.096758 3.001600 3.459028 4.083055 2.990814 4.907394 4.026711 4.871851 5.503050 6.004101 6.935889 6.810605 8.226122 8.021912 9.258947 9.156751 2.379253 4.888068 4.496760 1.790438 0.000000 5.616837 13.143582 2.750452 2.925324 8.863887 2.864324 2.875235 2.975469 3.268025 2.161942 3.610760 2.738592 4.740544 1.091742 5.651741 5.519543 6.982905 6.870131 7.503180 2.921872 2.888228 9.668588 9.617141 10.783472 10.695434 11.762244 11.709743 3.071942 4.400396 4.246634 2.681687 3.797366 0.000000 5.166615 12.570309 2.658688 3.971828 9.010570 3.684400 4.179688 3.424894 3.808627 2.159501 4.306361 3.490680 5.073667 1.091049 5.614013 6.094858 6.926667 7.321317 7.676562 3.190523 3.983308 9.587445 9.327977 10.706830 10.239846 11.517584 11.291828 2.537298 4.757428 5.213423 3.735997 4.309262 1.771066 0.000000 6.287261 13.217204 3.380812 3.811885 9.284375 4.529295 4.640908 4.517955 4.237625 2.155713 5.030434 2.902678 5.460144 1.094294 6.288398 6.140821 7.511271 7.380603 7.984318 4.451888 4.595983 9.987409 9.706828 11.213815 10.714394 12.103228 11.863405 2.475656 5.741860 5.714344 2.677623 3.686472 1.776779 1.773155 0.000000 4.903973 10.050006 3.832203 2.328564 4.494956 4.731039 5.108779 6.771424 2.683514 4.119259 3.592144 3.013783 2.133999 5.328364 3.363841 1.082309 3.854782 2.141261 3.380484 5.857755 6.317927 5.711814 6.129305 6.792140 7.493563 8.048790 8.341004 4.615109 4.173144 3.307840 3.647385 2.689304 5.240057 6.088012 5.879964 0.000000 2.779687 5.772326 5.031002 5.835252 2.705037 6.541857 7.704059 8.303403 4.739691 6.106556 5.260545 6.239921 3.414889 7.423628 2.146753 3.853278 1.080909 3.399551 2.156870 6.992726 8.617153 2.614803 2.858362 3.353882 3.722616 4.122736 4.263918 6.038242 4.686979 5.589886 7.310056 5.846181 7.743071 7.501704 8.235947 4.935487 0.000000 5.619097 8.366024 5.676991 4.740071 2.555698 6.863210 7.416186 8.977788 4.692879 6.115579 5.519636 5.191354 3.425402 7.507982 3.858123 2.160059 3.390696 1.082534 2.141557 7.914143 8.645670 3.891548 4.548505 4.890616 5.926632 6.194783 6.618806 6.299271 5.719303 5.215909 5.892292 4.508623 7.582178 8.157436 8.041194 2.489220 4.287513 0.000000 3.797270 11.884136 2.981355 4.388796 8.399293 2.135744 3.238995 2.149551 3.488324 3.927231 2.838254 4.909273 4.588998 3.694714 4.750157 5.871735 6.083962 7.002917 7.088849 1.078431 3.153865 8.937009 9.011946 9.743427 9.878997 10.558908 10.609724 4.584998 2.673810 3.804921 5.500340 5.701764 3.486180 3.216665 4.742858 6.130119 6.479818 7.976435 0.000000 7.408279 15.372424 5.348367 5.003397 10.798339 3.130772 2.100497 2.154236 5.256383 5.413348 4.475456 5.616543 6.721533 4.485367 7.602665 7.436324 8.933553 8.787746 9.459611 3.136543 1.079265 11.720901 11.985922 12.606524 13.099568 13.676895 13.893919 6.421002 5.152468 4.650232 5.434395 6.693884 3.453114 4.652995 5.027239 7.056578 9.658833 9.441992 4.166791 0.000000 5.091504 4.880887 6.324357 6.861779 2.662738 8.509498 9.525481 10.250436 6.202761 6.848350 7.260202 6.751796 4.838465 8.332408 4.112575 4.689783 3.084489 3.829587 2.887052 9.020611 10.466147 2.148726 1.083000 3.397914 2.154094 3.877806 3.391477 6.416863 7.019765 7.558643 7.704691 5.938433 8.880096 8.574042 8.839345 5.576904 2.989395 4.232801 8.582591 11.442513 0.000000 6.432672 4.887594 8.445880 8.538915 2.581776 9.527341 10.482136 11.523564 7.756374 9.413144 8.108910 9.107008 6.265399 10.805193 5.459502 5.913467 4.134717 4.732528 3.665571 10.244130 11.590159 2.139009 3.394147 1.082765 3.876019 2.160866 3.393654 9.409732 7.614171 7.993971 10.060360 8.531295 10.990135 11.056097 11.564618 6.791928 3.786913 4.851695 9.889812 12.559377 4.279636 0.000000 6.481355 2.860906 8.235750 9.144153 4.568710 10.459563 11.596517 12.026646 8.326825 8.820096 9.272519 8.978909 7.029442 10.219467 6.029968 7.084803 4.973359 6.225308 5.088508 10.769821 12.432670 3.392656 2.153026 3.875675 1.082277 3.401629 2.150085 8.248898 8.846505 9.675452 9.954813 8.212618 10.867630 10.271174 10.723995 8.024184 4.373936 6.615370 10.150268 13.453434 2.491271 4.958281 0.000000 7.594635 2.862559 9.972891 10.475421 4.528981 11.317903 12.408979 13.144147 9.554778 10.946464 9.965214 10.875475 8.091513 12.334462 7.031430 7.959816 5.696778 6.828218 5.577391 11.828811 13.407816 3.391986 3.877063 2.155102 3.402192 1.082224 2.148887 10.757566 9.339261 10.032646 11.886086 10.258549 12.665723 12.434170 13.077066 8.923318 4.965154 7.035982 11.292512 14.430547 4.960008 2.501598 4.290321 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4535747 0.0629033 0.0611096 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= 712 RedAO= T EigKep= 1.52D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.30D-07 NBFU= 709 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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94239986689 -2044.94239987 1 2.038245845953e+03 -1.019635215332e+04 3.418836681342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.6000 269.53 0.0132 0.000 102 107 -0.11013 105 106 0.66581 -2044.77335300 2 Singlet-A 4.9059 252.72 0.2222 0.000 99 107 -0.12226 102 106 0.13478 104 106 0.12870 105 107 0.56752 105 108 -0.29851 3 Singlet-A 4.9873 248.60 0.1495 0.000 99 107 0.14526 102 107 -0.12013 104 106 -0.19022 104 107 0.10262 104 109 0.10080 105 107 0.37901 105 108 0.46984 4 Singlet-A 5.1924 238.78 0.0033 0.000 102 106 0.12149 103 106 -0.15898 104 106 0.55232 105 108 0.31518 105 109 -0.16832 5 Singlet-A 5.3365 232.33 0.0141 0.000 102 106 0.12523 102 107 0.13043 104 106 0.12463 104 107 0.28467 105 109 0.57764 6 Singlet-A 5.4431 227.78 0.0109 0.000 99 107 0.10530 102 106 0.12050 102 107 0.19429 102 108 0.19156 103 106 0.10211 103 107 0.13548 104 107 -0.33485 104 108 0.39251 105 106 0.15669 105 108 0.15190 7 Singlet-A 5.4947 225.64 0.0007 0.000 100 106 0.14169 102 106 -0.30887 103 106 0.50061 103 108 0.13725 104 106 0.22958 104 108 0.11389 8 Singlet-A 5.5447 223.61 0.1609 0.000 102 106 0.49341 102 107 -0.17429 102 108 -0.14077 103 106 0.35966 104 109 -0.10112 9 Singlet-A 5.6147 220.82 0.0081 0.000 99 106 0.10292 102 106 0.13032 103 107 0.26961 103 108 -0.11123 103 109 0.14528 104 107 0.44506 104 108 0.28314 105 109 -0.17626 10 Singlet-A 5.6507 219.41 0.0152 0.000 100 106 0.38411 100 108 0.15757 101 106 0.40794 101 108 0.13296 102 108 -0.12709 103 106 -0.16365 103 107 0.15852 104 106 -0.13911 PT58049.900S Mon Jul 19 01:09:42 2021 GINC-BELVIS8 PAULAPLA 19-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF92 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9423999 RMSD=8.629e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.0077263509 -1.9648779049 0.1889467611 0 -7.5734274077 0.1821691239 -1.7801928814 0 2.7169285544 -0.9966267336 -0.6941982064 0 3.5513679819 0.9258519028 0.1708756395 0 -2.5792677023 2.4478266752 0.4102263844 0 4.0578748182 -1.5203878836 1.7313063489 0 5.2472609472 -1.0042449373 2.1385035353 0 5.5047648754 -3.1421080576 1.4329607638 0 2.5641999912 -0.0636449056 0.3672432585 0 3.6307877557 -0.463333565 -1.6798446415 0 2.8403745812 -0.7385063912 1.7264041065 0 3.7756268174 0.9975184724 -1.2385895121 0 1.1540337491 0.5476621278 0.3608309691 0 4.9373819581 -1.2408852211 -1.6714966339 0 -0.0246407247 -0.2030045222 0.2751670636 0 1.0131724901 1.9357236904 0.4779035726 0 -1.2825592169 0.3944930221 0.2753048699 0 -0.2269432014 2.5580930618 0.4745272797 0 -1.3777276813 1.781404884 0.3638780161 0 4.2377897437 -2.7926470512 1.3106060328 0 6.0779891511 -2.0144661689 1.9419209198 0 -3.7191273257 1.8625092161 -0.1158780806 0 -3.7766469549 1.4635595452 -1.450014302 0 -4.8341851317 1.7577250142 0.7076821923 0 -4.9610796301 0.9429898367 -1.9612951931 0 -6.0244678993 1.2451066371 0.1964741498 0 -6.0763683244 0.8381702675 -1.1330149695 0 3.136132606 -0.5419411333 -2.6516587381 0 2.0083679793 -1.3934710979 1.9793132343 0 2.9296132095 0.0373768785 2.4853715893 0 4.7728233128 1.4065165581 -1.3971874523 0 3.0264901351 1.642089082 -1.7141958967 0 5.4653896364 -1.0960049381 -0.7269765609 0 4.7478497679 -2.3074776939 -1.8012885659 0 5.5802105858 -0.9010991667 -2.4892964016 0 1.9122047285 2.5318646862 0.565940538 0 -2.1703871337 -0.2187228436 0.2113363471 0 -0.3200198388 3.6333759341 0.5580993044 0 3.4317313012 -3.396109001 0.9244496977 0 7.1279766985 -1.9387438703 2.1798411173 0 -2.9001374468 1.5584467113 -2.0789946869 0 -4.7625299409 2.0810894625 1.7385469078 0 -5.02206376 0.6286088945 -2.9951079669 0 -6.9009993333 1.1586331786 0.8253016093 Gaussian 16 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF92/ #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 difenoconazole_RS CONF92 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 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 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 1384 A 1222 A 1222 1787 1384 105 105 2694.3804929920 44 44 44 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 -0.0532668387 0.000000 8.107229 0.000000 3.023442 10.414431 0.000000 4.585172 11.319046 2.267282 0.000000 5.112118 5.905317 6.413557 6.321265 0.000000 4.370990 12.268517 2.820556 2.945434 7.844975 0.000000 5.686693 13.458596 3.798268 3.236184 8.726872 1.358989 0.000000 5.772435 13.871348 4.110952 4.685821 9.881545 2.193736 2.265956 0.000000 3.203324 10.365491 1.421422 1.411441 5.724037 2.492756 3.349762 4.388577 0.000000 4.357270 11.223243 1.446043 2.315450 7.169940 3.596626 4.181549 4.514109 2.342633 0.000000 3.461133 11.026837 2.437454 2.386476 6.423205 1.446952 2.456328 3.600331 1.542410 3.507564 0.000000 5.012725 11.391188 2.322460 1.428993 6.723591 3.903818 4.192555 5.221456 2.274274 1.532897 3.560852 0.000000 2.773461 8.993673 2.437325 2.434404 4.189344 3.819336 4.724727 5.804544 1.536980 3.364637 2.522452 3.103750 0.000000 5.332871 12.591952 2.438276 3.163877 8.627873 3.525723 3.829899 3.684322 3.342805 1.520475 4.024370 2.558815 4.652202 0.000000 1.764063 7.833074 3.014251 3.751404 3.683920 4.530207 5.648624 6.368135 2.594223 4.153553 3.255943 4.263185 1.400040 5.430319 0.000000 4.042329 9.050064 3.588215 2.748917 3.629388 4.773462 5.415581 6.846233 2.532865 4.154908 3.471157 3.384927 1.400094 5.487275 2.385858 0.000000 2.683149 6.621569 4.344083 4.864165 2.432249 5.857213 6.933003 7.740509 3.875035 5.357187 4.515303 5.314204 2.442900 6.719536 1.392610 2.772512 0.000000 4.537277 8.043607 4.761127 4.126991 2.355785 6.047575 6.739880 8.140231 3.830862 5.352796 4.673671 4.625011 2.441691 6.760762 2.775668 1.387531 2.415612 0.000000 3.992761 6.748429 5.059960 5.006516 1.374760 6.505188 7.402676 8.529515 4.352357 5.856695 5.098903 5.453388 2.816371 7.290926 2.403455 2.398587 1.392992 1.392764 0.000000 4.468526 12.566122 3.091593 3.949354 8.645549 1.352036 2.214233 1.319970 3.337407 3.838873 2.518958 4.591007 4.644275 3.433705 5.093790 5.783514 6.457861 7.018781 7.304265 0.000000 6.333349 14.319236 4.391110 4.262146 9.859323 2.090295 1.322611 1.363526 4.316483 4.638102 3.486642 4.948593 5.771454 3.867324 6.580392 6.587846 7.922018 7.925510 8.513905 2.095342 0.000000 5.340066 4.522070 7.066253 7.336188 1.385158 8.679738 9.679702 10.607794 6.589664 7.866180 7.292897 7.627583 5.069889 9.326637 4.250705 4.769968 2.871404 3.609400 2.391421 9.328337 10.735407 0.000000 5.352115 4.020761 6.985005 7.524375 2.421362 8.966854 10.019902 10.754921 6.770607 7.657403 7.663139 7.569593 5.331945 9.126740 4.453228 5.184802 3.215603 4.183570 3.024243 9.485121 10.987072 1.393696 0.000000 6.117317 4.021859 8.159108 8.443795 2.376841 9.532186 10.550416 11.464217 7.626886 9.071337 8.134361 8.859726 6.119095 10.494555 5.211837 5.854577 3.828759 4.682054 3.473595 10.167110 11.611560 1.390175 2.420862 0.000000 6.133102 2.726904 8.019941 8.775432 3.682618 10.052118 11.171853 11.736392 7.941362 8.710749 8.791430 8.766716 6.553104 10.140653 5.539269 6.528928 4.339901 5.563617 4.353135 10.453684 12.076534 2.406974 1.391144 2.793445 0.000000 6.819475 2.726962 9.068113 9.581191 3.655356 10.566802 11.656883 12.397571 8.689488 9.983151 9.211994 9.907702 7.214175 11.394368 6.172612 7.077043 4.818242 5.950844 4.680581 11.084163 12.654678 2.406937 2.794878 1.393156 2.424466 0.000000 6.814182 1.757943 8.993393 9.716024 4.147566 10.792128 11.929875 12.511974 8.816091 9.809272 9.495814 9.853849 7.388822 11.221191 6.300034 7.352637 5.016056 6.305403 5.020717 11.204284 12.857728 2.764131 2.404229 2.403490 1.393163 1.391342 0.000000 4.469635 10.769330 2.052833 3.208354 7.140004 4.584468 5.255116 5.390306 3.109605 1.093291 4.392442 2.185327 3.767100 2.166504 4.321073 4.521056 5.382273 5.540174 5.904772 4.688163 5.650117 7.694554 7.297431 8.949838 8.261142 9.758176 9.438282 0.000000 2.756185 10.412845 2.794138 3.321228 6.185790 2.068355 3.266078 3.947281 2.162442 4.109360 1.088658 4.381202 2.667840 4.683035 2.907654 3.785259 4.114689 4.782871 4.914785 2.715729 4.116898 6.913424 7.306799 7.639870 8.340302 8.641010 8.945936 4.841782 0.000000 4.232086 11.337101 3.350233 2.555946 6.361153 2.065967 2.564524 4.224701 2.151790 4.253397 1.089032 3.937702 2.815448 4.790057 3.697351 3.362498 4.770149 4.512356 5.108381 3.331732 3.797061 7.369081 7.905390 8.148395 9.102528 9.320581 9.738670 5.173716 1.775419 0.000000 6.061005 12.412720 3.239752 2.044948 7.642272 4.343431 4.305575 5.406983 3.186316 2.209181 4.253505 1.089419 4.113867 2.666657 5.329445 4.234501 6.363103 5.461420 6.408679 5.025075 4.955424 8.600169 8.549824 9.841160 9.761247 10.915462 10.867280 2.837066 5.184872 4.510680 0.000000 5.083172 10.700186 2.845882 2.083744 6.048711 4.789207 5.174766 6.239790 2.730500 2.190699 4.188031 1.096758 3.001600 3.459028 4.083055 2.990814 4.907394 4.026711 4.871851 5.503050 6.004101 6.935889 6.810605 8.226122 8.021912 9.258947 9.156751 2.379253 4.888068 4.496760 1.790438 0.000000 5.616837 13.143582 2.750452 2.925324 8.863887 2.864324 2.875235 2.975469 3.268025 2.161942 3.610760 2.738592 4.740544 1.091742 5.651741 5.519543 6.982905 6.870131 7.503180 2.921872 2.888228 9.668588 9.617141 10.783472 10.695434 11.762244 11.709743 3.071942 4.400396 4.246634 2.681687 3.797366 0.000000 5.166615 12.570309 2.658688 3.971828 9.010570 3.684400 4.179688 3.424894 3.808627 2.159501 4.306361 3.490680 5.073667 1.091049 5.614013 6.094858 6.926667 7.321317 7.676562 3.190523 3.983308 9.587445 9.327977 10.706830 10.239846 11.517584 11.291828 2.537298 4.757428 5.213423 3.735997 4.309262 1.771066 0.000000 6.287261 13.217204 3.380812 3.811885 9.284375 4.529295 4.640908 4.517955 4.237625 2.155713 5.030434 2.902678 5.460144 1.094294 6.288398 6.140821 7.511271 7.380603 7.984318 4.451888 4.595983 9.987409 9.706828 11.213815 10.714394 12.103228 11.863405 2.475656 5.741860 5.714344 2.677623 3.686472 1.776779 1.773155 0.000000 4.903973 10.050006 3.832203 2.328564 4.494956 4.731039 5.108779 6.771424 2.683514 4.119259 3.592144 3.013783 2.133999 5.328364 3.363841 1.082309 3.854782 2.141261 3.380484 5.857755 6.317927 5.711814 6.129305 6.792140 7.493563 8.048790 8.341004 4.615109 4.173144 3.307840 3.647385 2.689304 5.240057 6.088012 5.879964 0.000000 2.779687 5.772326 5.031002 5.835252 2.705037 6.541857 7.704059 8.303403 4.739691 6.106556 5.260545 6.239921 3.414889 7.423628 2.146753 3.853278 1.080909 3.399551 2.156870 6.992726 8.617153 2.614803 2.858362 3.353882 3.722616 4.122736 4.263918 6.038242 4.686979 5.589886 7.310056 5.846181 7.743071 7.501704 8.235947 4.935487 0.000000 5.619097 8.366024 5.676991 4.740071 2.555698 6.863210 7.416186 8.977788 4.692879 6.115579 5.519636 5.191354 3.425402 7.507982 3.858123 2.160059 3.390696 1.082534 2.141557 7.914143 8.645670 3.891548 4.548505 4.890616 5.926632 6.194783 6.618806 6.299271 5.719303 5.215909 5.892292 4.508623 7.582178 8.157436 8.041194 2.489220 4.287513 0.000000 3.797270 11.884136 2.981355 4.388796 8.399293 2.135744 3.238995 2.149551 3.488324 3.927231 2.838254 4.909273 4.588998 3.694714 4.750157 5.871735 6.083962 7.002917 7.088849 1.078431 3.153865 8.937009 9.011946 9.743427 9.878997 10.558908 10.609724 4.584998 2.673810 3.804921 5.500340 5.701764 3.486180 3.216665 4.742858 6.130119 6.479818 7.976435 0.000000 7.408279 15.372424 5.348367 5.003397 10.798339 3.130772 2.100497 2.154236 5.256383 5.413348 4.475456 5.616543 6.721533 4.485367 7.602665 7.436324 8.933553 8.787746 9.459611 3.136543 1.079265 11.720901 11.985922 12.606524 13.099568 13.676895 13.893919 6.421002 5.152468 4.650232 5.434395 6.693884 3.453114 4.652995 5.027239 7.056578 9.658833 9.441992 4.166791 0.000000 5.091504 4.880887 6.324357 6.861779 2.662738 8.509498 9.525481 10.250436 6.202761 6.848350 7.260202 6.751796 4.838465 8.332408 4.112575 4.689783 3.084489 3.829587 2.887052 9.020611 10.466147 2.148726 1.083000 3.397914 2.154094 3.877806 3.391477 6.416863 7.019765 7.558643 7.704691 5.938433 8.880096 8.574042 8.839345 5.576904 2.989395 4.232801 8.582591 11.442513 0.000000 6.432672 4.887594 8.445880 8.538915 2.581776 9.527341 10.482136 11.523564 7.756374 9.413144 8.108910 9.107008 6.265399 10.805193 5.459502 5.913467 4.134717 4.732528 3.665571 10.244130 11.590159 2.139009 3.394147 1.082765 3.876019 2.160866 3.393654 9.409732 7.614171 7.993971 10.060360 8.531295 10.990135 11.056097 11.564618 6.791928 3.786913 4.851695 9.889812 12.559377 4.279636 0.000000 6.481355 2.860906 8.235750 9.144153 4.568710 10.459563 11.596517 12.026646 8.326825 8.820096 9.272519 8.978909 7.029442 10.219467 6.029968 7.084803 4.973359 6.225308 5.088508 10.769821 12.432670 3.392656 2.153026 3.875675 1.082277 3.401629 2.150085 8.248898 8.846505 9.675452 9.954813 8.212618 10.867630 10.271174 10.723995 8.024184 4.373936 6.615370 10.150268 13.453434 2.491271 4.958281 0.000000 7.594635 2.862559 9.972891 10.475421 4.528981 11.317903 12.408979 13.144147 9.554778 10.946464 9.965214 10.875475 8.091513 12.334462 7.031430 7.959816 5.696778 6.828218 5.577391 11.828811 13.407816 3.391986 3.877063 2.155102 3.402192 1.082224 2.148887 10.757566 9.339261 10.032646 11.886086 10.258549 12.665723 12.434170 13.077066 8.923318 4.965154 7.035982 11.292512 14.430547 4.960008 2.501598 4.290321 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4535747 0.0629033 0.0611096 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= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 9.10D-07 NBFU= 1217 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= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94716729833 -2045.03254406405 -0.085376765717 -2045.03227690438 0.000267159670 -2045.03315207203 -0.000875167652 -2045.03319637164 -0.000044299612 -2045.03320992989 -0.000013558250 -2045.03321123839 -0.000001308495 -2045.03321133543 -0.000000097040 -2045.03321135183 -0.000000016395 -2045.03321135337 -0.000000001543 -2045.03321135368 -0.000000000315 -2045.03321135318 0.000000000507 -2045.03321135 12 2.037824364803e+03 -1.019651276990e+04 3.419327967590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT53892.700S Mon Jul 19 02:08:05 2021 GINC-BELVIS8 PAULAPLA 19-Jul-2021 0 Single Point difenoconazole_RS CONF92 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0332114 RMSD=5.021e-09 Dipole=-0.7060222,1.1380488,-0.7121214 Quadrupole=-9.7973449,-0.1263737,9.9237186,8.4564823,-13.7039659,0.6369399 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.0077263509 -1.9648779049 0.1889467611 0 -7.5734274077 0.1821691239 -1.7801928814 0 2.7169285544 -0.9966267336 -0.6941982064 0 3.5513679819 0.9258519028 0.1708756395 0 -2.5792677023 2.4478266752 0.4102263844 0 4.0578748182 -1.5203878836 1.7313063489 0 5.2472609472 -1.0042449373 2.1385035353 0 5.5047648754 -3.1421080576 1.4329607638 0 2.5641999912 -0.0636449056 0.3672432585 0 3.6307877557 -0.463333565 -1.6798446415 0 2.8403745812 -0.7385063912 1.7264041065 0 3.7756268174 0.9975184724 -1.2385895121 0 1.1540337491 0.5476621278 0.3608309691 0 4.9373819581 -1.2408852211 -1.6714966339 0 -0.0246407247 -0.2030045222 0.2751670636 0 1.0131724901 1.9357236904 0.4779035726 0 -1.2825592169 0.3944930221 0.2753048699 0 -0.2269432014 2.5580930618 0.4745272797 0 -1.3777276813 1.781404884 0.3638780161 0 4.2377897437 -2.7926470512 1.3106060328 0 6.0779891511 -2.0144661689 1.9419209198 0 -3.7191273257 1.8625092161 -0.1158780806 0 -3.7766469549 1.4635595452 -1.450014302 0 -4.8341851317 1.7577250142 0.7076821923 0 -4.9610796301 0.9429898367 -1.9612951931 0 -6.0244678993 1.2451066371 0.1964741498 0 -6.0763683244 0.8381702675 -1.1330149695 0 3.136132606 -0.5419411333 -2.6516587381 0 2.0083679793 -1.3934710979 1.9793132343 0 2.9296132095 0.0373768785 2.4853715893 0 4.7728233128 1.4065165581 -1.3971874523 0 3.0264901351 1.642089082 -1.7141958967 0 5.4653896364 -1.0960049381 -0.7269765609 0 4.7478497679 -2.3074776939 -1.8012885659 0 5.5802105858 -0.9010991667 -2.4892964016 0 1.9122047285 2.5318646862 0.565940538 0 -2.1703871337 -0.2187228436 0.2113363471 0 -0.3200198388 3.6333759341 0.5580993044 0 3.4317313012 -3.396109001 0.9244496977 0 7.1279766985 -1.9387438703 2.1798411173 0 -2.9001374468 1.5584467113 -2.0789946869 0 -4.7625299409 2.0810894625 1.7385469078 0 -5.02206376 0.6286088945 -2.9951079669 0 -6.9009993333 1.1586331786 0.8253016093