Gaussian 16 GINC-CIBELES03 PAULAPLA Optimization difenoconazole_RR CONF73 gas EM64L-G16RevC.01 5-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-2508556/Gau-4704.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508556/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF73/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_RR CONF73 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 1.733 1.7269 1.399 1.4222 1.3939 1.406 1.3574 1.3661 1.3353 1.4351 1.342 1.3107 1.307 1.35 1.5364 1.5279 1.5314 1.5133 1.0957 1.0894 1.0896 1.0897 1.0983 1.3936 1.3914 1.0893 1.0914 1.0907 1.3844 1.3836 1.0804 1.3867 1.0813 1.3874 1.0814 1.0797 1.0788 1.3886 1.3853 1.3843 1.0825 1.3861 1.0818 1.3869 1.0811 1.3851 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 109.1915 105.6755 119.9754 121.938 109.6557 128.1214 102.5801 102.496 105.9175 109.7898 110.0988 107.2816 112.4361 111.1426 102.9314 111.977 107.7305 113.9744 110.5202 109.4157 112.5929 107.9829 109.3718 109.0056 109.3856 108.4081 103.2985 108.8754 111.3206 113.5698 111.2149 108.5007 123.5693 119.5799 116.731 111.2682 110.0744 111.3794 107.5475 108.4077 108.0256 121.8664 116.2229 121.8964 122.5929 118.7333 118.6635 119.6984 120.4776 119.8192 119.1009 119.721 121.1698 116.2487 123.77 119.9332 110.264 122.9889 126.7469 114.9977 121.7604 123.2401 121.3819 118.176 120.3747 119.7679 120.3852 119.8455 119.8911 119.7554 120.352 119.7353 120.0838 120.1787 119.6488 120.1062 120.2437 119.6506 119.7701 120.579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -21.703 -137.2288 100.0975 0.2601 -122.5755 117.0684 35.7817 153.0037 -84.5073 -34.6198 -155.6204 84.8134 156.8798 -25.6518 -57.2388 125.7376 -175.0475 -0.7126 75.8684 -163.7397 -45.9613 -97.3453 23.0466 140.825 0.865 -179.2779 174.7524 -5.3905 0.3578 -179.1656 -0.5925 179.5571 0.1397 179.6551 -78.0151 162.1832 43.8068 167.3276 47.5258 -70.8506 44.0389 -75.7628 165.8608 -164.2155 19.8978 -46.3728 137.7405 73.9102 -101.9765 20.8142 138.5761 -98.6918 142.303 -99.9351 22.797 -93.9935 23.7685 146.5005 -59.8651 -178.9894 61.2178 -176.1967 64.679 -55.1138 59.5048 -59.6195 -179.4123 -0.0012 -178.5744 175.9937 -2.5795 177.9346 -0.8824 1.7716 -177.0454 -177.0205 2.1833 1.6288 -179.1675 -0.0104 -178.9712 178.8074 -0.1534 177.82 0.2484 -1.3891 -178.9607 -178.4143 -1.0345 0.5309 177.9108 -177.0857 2.483 -0.1269 179.4419 176.6857 -2.8561 -0.3691 -179.9109 0.3324 179.7989 -179.2387 0.2278 0.6548 -179.749 -179.8063 -0.21 179.78 -0.0438 0.314 -179.5098 179.7254 -0.451 0.1297 179.9533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2774.7410791541 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= 1.54D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.05D-07 NBFU= 709 Berny optimization. local minimum Step number 38 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00212 0.00513 0.00588 0.00865 0.01197 0.01252 0.01342 0.01694 0.02155 0.02233 0.02242 0.02259 0.02272 0.02274 0.02278 0.02281 0.02282 0.02289 0.02293 0.02297 0.02329 0.02468 0.02577 0.02605 0.02659 0.03059 0.03502 0.03565 0.04053 0.04137 0.04820 0.05006 0.05125 0.05574 0.05672 0.05717 0.05784 0.05804 0.06948 0.08030 0.09139 0.09433 0.10653 0.11282 0.11919 0.12989 0.14749 0.15057 0.15342 0.15741 0.15935 0.15979 0.15997 0.16008 0.16013 0.16016 0.16031 0.16071 0.16102 0.16302 0.19325 0.20267 0.21932 0.22065 0.22365 0.23115 0.23281 0.23580 0.23818 0.24860 0.24988 0.25026 0.25531 0.26450 0.27462 0.27863 0.28254 0.30351 0.31118 0.32227 0.32696 0.33875 0.34006 0.34197 0.34678 0.34789 0.34828 0.34860 0.34882 0.34954 0.35703 0.35823 0.35846 0.35868 0.35901 0.35957 0.36023 0.36074 0.36302 0.37475 0.38944 0.40593 0.41601 0.41968 0.42625 0.43190 0.43714 0.43861 0.44218 0.45872 0.47179 0.47634 0.47913 0.48079 0.48406 0.48850 0.49377 0.51915 0.52776 0.54164 0.55338 0.57370 0.62781 0.63257 0.77767 -4.81548413e-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 3.33501 3.32788 2.68304 2.73116 2.67194 2.69540 2.60441 2.61896 2.56862 2.74092 2.55688 2.49715 2.49529 2.57897 2.92757 2.90460 2.89784 2.86759 2.07012 2.05772 2.05667 2.05819 2.07460 2.64546 2.64617 2.06289 2.06789 2.06489 2.63147 2.62080 2.04266 2.62376 2.04358 2.63027 2.04582 2.03912 2.03938 2.63255 2.63599 2.62859 2.04635 2.63287 2.04662 2.63144 2.04532 2.62788 2.04536 1.90515 1.83859 2.06556 2.12184 1.90928 2.23415 1.79019 1.79129 1.84851 1.91403 1.92074 1.86100 1.98172 1.93469 1.79316 1.92981 1.87046 2.00968 1.92394 1.92803 1.96898 1.88829 1.90920 1.88913 1.88948 1.91853 1.79882 1.88796 1.92686 1.98978 1.94152 1.91497 2.16016 2.06815 2.04519 1.92719 1.92451 1.92882 1.88879 1.89601 1.89764 2.13154 2.02519 2.12459 2.13167 2.05599 2.09488 2.08143 2.11191 2.08907 2.07758 2.11274 2.09220 2.05739 2.12039 2.10525 1.92703 2.14279 2.21335 2.00685 2.12468 2.15164 2.02918 2.14543 2.10757 2.09131 2.07976 2.11212 2.08261 2.12150 2.07907 2.08382 2.10252 2.09683 2.09068 2.09063 2.10185 2.08523 2.08762 2.11034 -0.30252 -2.30440 1.84612 -0.09310 -2.24647 1.93439 0.60315 2.64109 -1.50644 -0.64740 -2.76007 1.42760 -2.12425 1.03630 -2.72951 0.46014 -2.96959 -0.01503 1.32063 -2.87318 -0.78349 -1.59647 0.49290 2.58259 0.01434 -3.12212 2.95349 -0.18297 0.01144 -3.12386 -0.00678 3.12942 -0.00325 3.13194 -1.46097 2.73333 0.65440 2.82835 0.73946 -1.33947 0.66337 -1.42552 2.77873 -2.94718 0.34791 -0.87873 2.41637 1.21561 -1.77248 0.44785 2.48969 -1.61693 2.54695 -1.69439 0.48218 -1.54090 0.50094 2.67751 -1.03982 -3.12627 1.05840 -3.06219 1.13455 -0.96397 1.02777 -1.05868 3.12599 0.09173 -2.98164 3.08169 0.00831 2.98398 -0.11881 -0.01423 -3.11703 -3.05915 0.03993 0.01815 3.11723 -0.00645 -3.10902 3.09551 -0.00706 3.12081 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0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 0.00005 0.00003 -0.00000 -0.00002 -0.00003 -0.00003 -0.00000 0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00003 -0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00005 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00006 -0.00005 -0.00006 0.00002 0.00001 0.00006 -0.00007 -0.00004 -0.00005 0.00043 0.00043 -0.00047 -0.00048 -0.00050 0.00011 0.00026 0.00028 0.00025 -0.00047 -0.00045 -0.00048 -0.00021 0.00009 0.00045 0.00075 0.00003 -0.00011 0.00021 -0.00010 -0.00015 -0.00001 -0.00007 -0.00003 -0.00008 -0.00006 -0.00003 -0.00007 -0.00011 -0.00008 -0.00012 0.00005 0.00009 0.00002 0.00005 0.00010 0.00013 0.00006 0.00001 0.00009 0.00003 -0.00002 0.00006 0.00003 -0.00003 0.00005 -0.00004 -0.00005 -0.00007 -0.00003 -0.00004 -0.00006 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 -0.00000 0.00004 0.00003 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00006 -0.00004 -0.00004 -0.00003 0.00003 0.00012 0.00002 0.00011 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00008 -0.00007 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 3.33500 3.32789 2.68313 2.73113 2.67184 2.69546 2.60442 2.61891 2.56854 2.74094 2.55685 2.49716 2.49529 2.57893 2.92752 2.90461 2.89779 2.86762 2.07011 2.05772 2.05666 2.05819 2.07458 2.64542 2.64617 2.06288 2.06788 2.06489 2.63148 2.62079 2.04266 2.62375 2.04358 2.63026 2.04582 2.03912 2.03938 2.63256 2.63599 2.62857 2.04636 2.63288 2.04661 2.63144 2.04531 2.62786 2.04535 1.90514 1.83860 2.06557 2.12191 1.90930 2.23418 1.79022 1.79132 1.84849 1.91399 1.92072 1.86106 1.98173 1.93469 1.79317 1.92978 1.87049 2.00967 1.92393 1.92803 1.96896 1.88825 1.90920 1.88918 1.88951 1.91853 1.79879 1.88792 1.92683 1.98978 1.94156 1.91500 2.16014 2.06816 2.04520 1.92719 1.92453 1.92879 1.88879 1.89600 1.89765 2.13154 2.02518 2.12459 2.13166 2.05597 2.09490 2.08141 2.11191 2.08909 2.07757 2.11276 2.09220 2.05737 2.12038 2.10527 1.92701 2.14279 2.21338 2.00681 2.12468 2.15168 2.02914 2.14548 2.10756 2.09132 2.07973 2.11214 2.08262 2.12148 2.07908 2.08381 2.10254 2.09682 2.09066 2.09065 2.10185 2.08520 2.08762 2.11037 -0.30250 -2.30442 1.84612 -0.09316 -2.24651 1.93433 0.60317 2.64110 -1.50638 -0.64748 -2.76011 1.42755 -2.12382 1.03674 -2.72998 0.45966 -2.97009 -0.01493 1.32090 -2.87290 -0.78324 -1.59694 0.49245 2.58211 0.01413 -3.12203 2.95394 -0.18222 0.01147 -3.12397 -0.00657 3.12932 -0.00340 3.13194 -1.46104 2.73330 0.65432 2.82828 0.73943 -1.33954 0.66325 -1.42560 2.77861 -2.94713 0.34800 -0.87871 2.41642 1.21571 -1.77234 0.44791 2.48970 -1.61684 2.54699 -1.69441 0.48224 -1.54087 0.50091 2.67756 -1.03986 -3.12633 1.05833 -3.06221 1.13450 -0.96402 1.02777 -1.05870 3.12595 0.09172 -2.98166 3.08164 0.00827 2.98399 -0.11882 -0.01419 -3.11700 -3.05914 0.03996 0.01816 3.11726 -0.00645 -3.10903 3.09551 -0.00706 3.12084 -0.03954 0.02117 -3.13921 -3.12726 0.03381 -0.02421 3.13685 -3.09833 0.04182 -0.00367 3.13648 3.09997 -0.04418 0.00852 -3.13563 -0.00353 -3.14016 3.13954 0.00290 -0.00615 -3.13971 3.13794 0.00438 -3.13512 0.00588 0.00153 -3.14065 3.13999 -0.00101 -0.00968 3.13250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.001663 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.399908e-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 1.7648 1.761 1.4198 1.4453 1.4139 1.4263 1.3782 1.3859 1.3593 1.4504 1.353 1.3214 1.3205 1.3647 1.5492 1.5371 1.5335 1.5175 1.0955 1.0889 1.0883 1.0891 1.0978 1.3999 1.4003 1.0916 1.0943 1.0927 1.3925 1.3869 1.0809 1.3884 1.0814 1.3919 1.0826 1.0791 1.0792 1.3931 1.3949 1.391 1.0829 1.3933 1.083 1.3925 1.0823 1.3906 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 109.1571 105.3437 118.3477 121.5722 109.3937 128.0077 102.5705 102.6334 105.9117 109.6656 110.0504 106.6275 113.5441 110.8493 102.7406 110.5699 107.1692 115.1463 110.2336 110.4677 112.8145 108.191 109.3893 108.2393 108.2595 109.9238 103.0647 108.1719 110.4011 114.006 111.2409 109.7195 123.7682 118.4961 117.181 110.42 110.2661 110.5133 108.2196 108.6333 108.7267 122.1285 116.0348 121.7298 122.1355 117.7993 120.0279 119.2571 121.0032 119.6951 119.0368 121.0512 119.8744 117.8797 121.4893 120.622 110.4109 122.7727 126.8156 114.984 121.735 123.28 116.2633 122.924 120.7548 119.8233 119.1612 121.0154 119.3249 121.5532 119.1217 119.3942 120.4654 120.1397 119.787 119.7844 120.4271 119.4747 119.6116 120.9137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -17.3329 -132.0323 105.7747 -5.334 -128.713 110.8321 34.5577 151.3234 -86.3126 -37.0935 -158.1402 81.7954 -121.7105 59.3756 -156.3895 26.3643 -170.1449 -0.8613 75.6668 -164.6209 -44.8906 -91.4712 28.2412 147.9715 0.8214 -178.8843 169.2223 -10.4834 0.6555 -178.9841 -0.3882 179.3027 -0.1862 179.4472 -83.7072 156.6083 37.4943 162.0524 42.3679 -76.7461 38.0082 -81.6764 159.2096 -168.8612 19.9339 -50.3473 138.4478 69.6493 -101.5556 25.66 142.649 -92.6431 145.9297 -97.0813 27.6266 -88.287 28.702 153.4099 -59.5773 -179.1222 60.6419 -175.4503 65.0048 -55.2311 58.8871 -60.6578 179.1063 5.2559 -170.8354 176.5676 0.4763 170.9696 -6.8076 -0.8156 -178.5928 -175.2766 2.2876 1.0398 178.604 -0.3694 -178.1335 177.3595 -0.4047 178.8093 -2.2671 1.2126 -179.8637 -179.1768 1.9389 -1.3858 179.7299 -177.5181 2.3986 -0.2078 179.7088 177.6132 -2.5384 0.487 -179.6646 -0.2041 -179.9183 179.8808 0.1667 -0.3527 -179.893 179.7952 0.2549 -179.6295 0.3376 0.0856 -179.9473 179.9099 -0.0572 -0.5528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0541542667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.545835 0.000000 4.514392 10.151228 0.000000 2.956161 11.036288 2.229339 0.000000 4.972857 5.853089 6.306649 6.386195 0.000000 4.127876 10.663668 3.053592 3.636898 6.009198 0.000000 5.346627 10.517713 3.155042 4.439732 6.488849 1.335299 0.000000 5.283316 10.066438 4.873125 5.611364 5.671158 2.173496 2.244088 0.000000 3.159681 10.244194 1.399006 1.393943 5.690094 2.472620 3.158047 4.374872 0.000000 4.983265 10.455394 1.422188 2.304866 6.921132 4.415377 4.564619 6.270805 2.299551 0.000000 3.452338 11.184295 2.402710 2.361322 6.374317 1.435067 2.422774 3.566536 1.536351 3.527146 0.000000 3.959955 10.736645 2.311368 1.405998 6.665436 4.680994 5.227980 6.591768 2.231363 1.531356 3.535178 0.000000 2.737847 8.921850 2.400164 2.429659 4.163186 2.834565 3.540468 4.080829 1.527899 3.202844 2.527490 3.002699 0.000000 5.887665 9.509890 2.433803 3.588500 6.788329 5.398503 5.347060 6.960368 3.421425 1.513262 4.767045 2.553080 3.797945 0.000000 1.733022 8.971542 3.706074 2.992607 3.605396 3.564280 4.528556 4.485304 2.575181 4.334259 3.258382 3.705518 1.393648 4.924512 0.000000 3.996335 7.777200 2.732461 3.602326 3.658550 3.294490 3.534312 4.020027 2.523765 3.572462 3.450215 3.827375 1.391413 3.677693 2.371233 0.000000 2.653349 7.958084 4.813297 4.328644 2.330348 4.511007 5.349032 4.862652 3.849013 5.418158 4.503906 4.857696 2.428541 5.722322 1.384422 2.752379 0.000000 4.494786 6.571314 4.106037 4.781918 2.420945 4.292048 4.520010 4.419972 3.818085 4.831304 4.644202 4.962432 2.433995 4.690230 2.764948 1.383579 2.401681 0.000000 3.957055 6.678494 4.972227 5.069519 1.357370 4.818716 5.345811 4.833734 4.334830 5.623366 5.076968 5.388944 2.808136 5.620644 2.396251 2.388801 1.386749 1.387408 0.000000 4.095572 10.386084 4.194064 4.513709 5.487620 1.341960 2.188462 1.307009 3.413688 5.529746 2.497596 5.624073 3.244536 6.402395 3.540059 3.607880 4.172856 4.222229 4.480619 0.000000 5.870464 10.147360 4.288979 5.501557 6.261067 2.064786 1.310697 1.350010 4.176301 5.704822 3.447857 6.319173 4.160207 6.329614 4.942293 3.919478 5.478754 4.554699 5.308470 2.072284 0.000000 6.209913 4.488514 6.910164 7.280995 1.366103 6.899897 7.168864 6.467913 6.530749 7.441836 7.326732 7.363054 5.034404 7.040529 4.729961 4.225192 3.562883 2.858725 2.358308 6.464226 6.889806 0.000000 6.635050 3.984599 6.906855 7.328225 2.402146 7.481536 7.691880 7.354306 6.703368 7.193602 7.732387 7.144514 5.288373 6.553493 5.134584 4.427359 4.126069 3.205502 2.989628 7.267271 7.591955 1.388649 0.000000 7.284813 3.985424 7.900230 8.431243 2.360583 7.562983 7.711096 6.746810 7.559023 8.556004 8.194488 8.588812 6.085450 8.146449 5.820817 5.180996 4.644624 3.804328 3.439790 6.979688 7.211330 1.385272 2.406808 0.000000 8.002446 2.697273 7.895542 8.515374 3.656837 8.598646 8.660195 8.367128 7.857138 8.122021 8.910307 8.214133 6.503381 7.289698 6.472358 5.508254 5.500102 4.320792 4.310973 8.412707 8.504105 2.398631 1.384299 2.776411 0.000000 8.551957 2.697389 8.785055 9.486684 3.631501 8.676777 8.685549 7.845802 8.605068 9.356872 9.320727 9.502562 7.172346 8.756507 7.033234 6.137322 5.901963 4.788423 4.638454 8.172100 8.174485 2.398735 2.778211 1.386071 2.407659 0.000000 8.859882 1.726850 8.775142 9.516797 4.126436 9.138116 9.113537 8.582637 8.729737 9.154168 9.635525 9.328454 7.345555 8.363565 7.304931 6.269951 6.251566 4.994230 4.981289 8.812990 8.765599 2.761665 2.396750 2.395681 1.386933 1.385140 0.000000 5.745331 11.429333 2.042628 2.851902 7.991270 4.861989 4.904867 6.823090 2.999925 1.095708 3.904610 2.173011 4.154714 2.143105 5.282141 4.559038 6.437362 5.858034 6.681152 6.093575 6.137938 8.513262 8.263164 9.599693 9.153961 10.383449 10.172977 0.000000 2.821588 11.643496 3.311714 2.508979 6.462157 2.052166 3.278906 3.885808 2.153399 4.247222 1.089351 3.878321 2.886871 5.534208 3.145862 4.034426 4.398172 5.077439 5.225822 2.633259 4.099144 7.554410 8.040218 8.441154 9.297433 9.651945 10.029823 4.637714 0.000000 4.349360 12.020257 2.541890 2.697455 7.412354 2.069748 2.643010 4.199301 2.158421 3.529767 1.089566 3.730466 3.453375 4.885146 4.285192 4.276937 5.562498 5.553869 6.099160 3.277759 3.830762 8.310604 8.649244 9.172168 9.779808 10.252196 10.521263 3.590151 1.767331 0.000000 4.546544 11.668364 3.196550 2.038522 7.639563 5.518222 6.087692 7.522530 3.153433 2.206130 4.246420 1.089695 4.039860 3.170577 4.604398 4.916319 5.766934 6.031819 6.391253 6.499245 7.239592 8.349262 8.073161 9.605969 9.124949 10.510514 10.287255 2.388020 4.468440 4.255132 0.000000 3.828406 9.959081 2.906528 2.075102 5.999523 5.158181 5.737009 6.858304 2.713067 2.183714 4.162210 1.098315 2.905925 2.611561 3.393888 3.604994 4.329648 4.512338 4.812227 5.925933 6.694338 6.639059 6.313296 7.927889 7.379437 8.805254 8.556891 3.033671 4.433079 4.568818 1.775747 0.000000 6.684041 9.484690 2.717042 4.366548 7.210213 5.543702 5.224538 6.966521 3.951470 2.161609 5.114746 3.496740 4.351346 1.089347 5.602659 3.977749 6.350285 4.966227 6.077054 6.585500 6.161204 7.342641 6.869803 8.326250 7.475969 8.840774 8.445372 2.489703 6.013581 5.133302 4.101597 3.665310 0.000000 6.478787 9.996576 3.369047 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7.857366 2.497738 4.963355 0.000000 7.582255 2.871847 7.932091 8.747638 4.583036 5.917859 5.669281 3.861015 7.502301 9.239471 7.225678 9.494985 6.481344 9.497614 6.389631 5.819819 5.667637 5.008300 4.903476 4.956102 4.442287 3.388176 3.872065 2.147283 3.401874 1.082358 2.151708 9.980380 7.551758 7.975934 10.539581 9.322613 9.440364 10.547283 8.908312 6.209576 5.947654 4.785067 5.309601 4.225049 4.954758 2.457988 4.292646 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219891 0.0880761 0.0837307 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= 731 731 731 731 731 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 2745.8259485831 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 -0.0534632278 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.6882000383 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 -0.0536007943 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.8525490796 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 -0.0540883953 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.4109296085 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 -0.0536673840 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.6876269955 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 -0.0536743067 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.0125234939 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 -0.0536542218 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.8935074839 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 -0.0535627162 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2746.3551385082 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 -0.0534604558 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.5671927232 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 -0.0533159261 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2742.8880341188 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 -0.0531569899 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2742.4908364218 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 -0.0531114997 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2742.0053190004 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 -0.0530453177 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2741.6468594751 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 -0.0529798411 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2741.0753680895 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 -0.0528707999 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2740.4536641114 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 -0.0526719840 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2742.1314754597 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 -0.0525796099 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2742.2119827549 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 -0.0526174356 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2743.6622378748 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 -0.0527390846 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2746.3864225325 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 -0.0526905988 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.8747359199 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 -0.0528283707 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2764.9113703064 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 -0.0537024483 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2766.1529365943 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 -0.0537943290 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2782.8734341257 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 -0.0550566931 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2823.4729171700 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 -0.0585162468 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2788.2701719106 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 -0.0555292996 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2786.0093833199 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 -0.0552902967 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2789.5335798933 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 -0.0554192925 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2796.5972339903 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 -0.0560915361 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.4576845626 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 -0.0570793080 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2804.1537432015 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 -0.0566345975 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.2302976901 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 -0.0566692274 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2810.1331194302 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 -0.0570481106 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2806.6908892147 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 -0.0567824818 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2808.4998457582 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 -0.0569229084 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2807.4747885961 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 -0.0568387209 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2807.6521933370 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 -0.0568482976 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2807.6561072642 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 -0.0568440529 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= 1.04D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.91D-07 NBFU= 708 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= 725 724 724 724 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.32512859726 -2044.55962706266 -0.234498465401 -2044.88194393119 -0.322316868524 -2044.91232510559 -0.030381174401 -2044.93522914036 -0.022904034770 -2044.93605337748 -0.000824237120 -2044.93622632743 -0.000172949950 -2044.93623999197 -0.000013664536 -2044.93624096624 -0.000000974276 -2044.93624117916 -0.000000212915 -2044.93624119144 -0.000000012288 -2044.93624119317 -0.000000001723 -2044.93624119358 -0.000000000410 -2044.93624119356 0.000000000016 -2044.93624119337 0.000000000193 -2044.93624119325 0.000000000115 -2044.93624119 16 2.039050039121e+03 -1.035782282397e+04 3.499149618769e+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. 1.09759929e-01 1.47378189e+00 3.20445086e-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 0.009459792 0.001037875 -0.011718713 -0.011959476 -0.004386471 0.007249763 -0.002106085 0.006774305 0.013431166 0.011416016 0.000112456 -0.011046584 -0.001556895 0.005022194 -0.011276896 0.006845392 -0.004774356 -0.008644518 0.005767701 -0.005905738 0.017029520 -0.010715950 0.011077846 -0.002116674 -0.005003919 0.009531207 -0.003166365 0.003040613 -0.010412730 0.003415412 0.008537801 -0.000885863 -0.003198685 0.000959982 -0.012640361 0.000869001 -0.001256322 -0.000888025 0.000966904 -0.003161416 -0.002253878 0.002360633 -0.004188570 0.000096869 0.002690679 -0.000436049 -0.000291677 0.005484400 -0.001420564 0.000481271 -0.004707540 -0.002791247 0.000798547 0.005051445 0.006459692 -0.001650394 0.001446598 0.000990597 0.000029737 -0.017207663 -0.008275845 0.008760894 0.013485769 -0.005721289 -0.001523649 0.004783101 0.003087591 -0.004143012 -0.001336143 -0.000478131 0.004816567 -0.002127113 0.000683811 -0.005326187 0.001381628 -0.003440702 0.004327590 0.000575675 0.005230932 0.001911484 -0.003222001 0.000536331 0.001300084 -0.000295479 -0.000981082 -0.001489264 -0.000588470 -0.000807054 -0.001962471 0.001165106 0.000772857 0.000651062 -0.000362598 -0.001054139 0.001309442 -0.000454070 0.000256600 0.001607137 0.001431750 0.001146354 -0.002148886 -0.000238585 -0.000900436 0.001251776 -0.001212263 0.002009653 -0.000342194 0.000436304 -0.000829471 0.000037133 -0.000078330 -0.001104032 -0.000220900 -0.000751463 0.000222385 -0.000439126 0.000105985 -0.000119034 0.000146167 0.000556481 0.001222062 0.000751826 -0.000446380 0.001292227 0.000483987 -0.000647282 -0.000587485 -0.000940407 0.000510412 -0.001043194 0.000308134 0.000416083 0.017207663 0.005072555 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94348267961 -2044.94349919818 -0.000016518577 -2044.94349910774 0.000000090441 -2044.94349936545 -0.000000257709 -2044.94349937716 -0.000000011704 -2044.94349938148 -0.000000004326 -2044.94349938220 -0.000000000713 -2044.94349938178 0.000000000411 -2044.94349938174 0.000000000049 -2044.94349938179 -0.000000000055 -2044.94349938 10 2.038245973346e+03 -1.042325720248e+04 3.532468466540e+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) PT289173.900S Mon Jul 5 19:26:02 2021 1.69884200e+00 9.05826238e-01 -5.95366744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9434994 6.045E-9 1.365E-5 1.1019638,1.8455558,-2.9475197,0.4487175,2.9740506,-4.5282645 C01[X(C19H17Cl2N3O3)] 1.539089 -1.3003683 0.0359762 -0.000002623 -0.000001334 0.000000628 -0.000003421 0.000001964 0.000002541 0.000007122 -0.000019169 0.000028965 -0.000035817 0.000032663 0.000027158 -0.000016612 0.000011523 0.000009294 -0.000040506 -0.000021179 0.000014577 -0.000001022 0.000004800 -0.000039443 0.000018999 -0.000018757 0.000019114 0.000023221 -0.000001334 -0.000067490 0.000010697 0.000016676 -0.000025330 0.000015144 0.000003268 -0.000003285 -0.000007877 -0.000031798 0.000025000 0.000010897 0.000000688 -0.000021896 -0.000000198 -0.000009014 0.000005020 0.000004824 -0.000005698 0.000029087 -0.000022928 -0.000002318 0.000002974 -0.000013940 -0.000000194 -0.000010605 0.000013323 0.000001710 0.000006718 0.000002546 0.000001714 0.000005289 0.000020939 0.000022369 0.000014401 -0.000005346 0.000015582 -0.000010526 0.000018414 -0.000019470 -0.000014073 0.000005971 0.000008485 0.000001487 -0.000010182 0.000005868 0.000009783 -0.000005375 0.000008183 0.000009833 0.000001094 0.000004830 0.000003146 0.000017392 -0.000015972 -0.000012426 -0.000000102 -0.000001764 -0.000001802 -0.000003489 0.000001113 -0.000000017 -0.000002921 0.000001880 -0.000000485 0.000000039 0.000002765 0.000000639 0.000001987 0.000006813 -0.000000415 0.000000571 -0.000000437 -0.000001765 -0.000003792 0.000002600 0.000001117 0.000001341 0.000003316 0.000001050 0.000001227 0.000000615 -0.000002207 0.000002263 -0.000001682 0.000001498 0.000000239 0.000001420 -0.000001425 -0.000001059 -0.000007655 -0.000001932 0.000000534 -0.000000983 0.000000799 -0.000000212 -0.000001357 -0.000000219 -0.000000086 -0.000001376 -0.000003889 0.000001124 0.000001947 0.000000404 -0.000002399 -0.000001303 -0.000001290 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-CIBELES03 PAULAPLA Optimization difenoconazole_RR CONF73 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_RR CONF73 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_RR/gas/CONF73/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 1.7648 1.761 1.4198 1.4453 1.4139 1.4263 1.3782 1.3859 1.3593 1.4504 1.353 1.3214 1.3205 1.3647 1.5492 1.5371 1.5335 1.5175 1.0955 1.0889 1.0883 1.0891 1.0978 1.3999 1.4003 1.0916 1.0943 1.0927 1.3925 1.3869 1.0809 1.3884 1.0814 1.3919 1.0826 1.0791 1.0792 1.3931 1.3949 1.391 1.0829 1.3933 1.083 1.3925 1.0823 1.3906 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -17.3329 -132.0323 105.7747 -5.334 -128.713 110.8321 34.5577 151.3234 -86.3126 -37.0935 -158.1402 81.7954 -121.7105 59.3756 -156.3895 26.3643 -170.1449 -0.8613 75.6668 -164.6209 -44.8906 -91.4712 28.2412 147.9715 0.8214 -178.8843 169.2223 -10.4834 0.6555 -178.9841 -0.3882 179.3027 -0.1862 179.4472 -83.7072 156.6083 37.4943 162.0524 42.3679 -76.7461 38.0082 -81.6764 159.2096 -168.8612 19.9339 -50.3473 138.4478 69.6493 -101.5556 25.66 142.649 -92.6431 145.9297 -97.0813 27.6266 -88.287 28.702 153.4099 -59.5773 -179.1222 60.6419 -175.4503 65.0048 -55.2311 58.8871 -60.6578 179.1063 5.2559 -170.8354 176.5676 0.4763 170.9696 -6.8076 -0.8156 -178.5928 -175.2766 2.2876 1.0398 178.604 -0.3694 -178.1335 177.3595 -0.4047 178.8093 -2.2671 1.2126 -179.8637 -179.1768 1.9389 -1.3858 179.7299 -177.5181 2.3986 -0.2078 179.7088 177.6132 -2.5384 0.487 -179.6646 -0.2041 -179.9183 179.8808 0.1667 -0.3527 -179.893 179.7952 0.2549 -179.6295 0.3376 0.0856 -179.9473 179.9099 -0.0572 -0.5528 179.4801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00082 0.00270 0.00415 0.00617 0.00835 0.00873 0.01150 0.01596 0.01697 0.01759 0.01797 0.01816 0.01870 0.02064 0.02217 0.02358 0.02383 0.02449 0.02516 0.02564 0.02708 0.02726 0.02861 0.02947 0.03367 0.03579 0.03665 0.03807 0.04075 0.04242 0.04454 0.04478 0.04644 0.04696 0.05304 0.05732 0.05901 0.06258 0.07043 0.07269 0.08104 0.08625 0.09108 0.10330 0.10893 0.10901 0.10920 0.11244 0.11359 0.11477 0.11589 0.11651 0.11756 0.12161 0.12221 0.12341 0.12465 0.14322 0.14957 0.15566 0.16005 0.16059 0.17491 0.17723 0.18184 0.18206 0.19170 0.19395 0.19643 0.21022 0.21428 0.21496 0.21768 0.22925 0.23304 0.24170 0.24625 0.24978 0.25223 0.25930 0.26192 0.27247 0.28264 0.29450 0.30818 0.31024 0.31565 0.32547 0.32715 0.33048 0.33377 0.33585 0.34076 0.34332 0.34513 0.34673 0.34979 0.35862 0.35944 0.36118 0.36186 0.36221 0.36266 0.36527 0.36597 0.36968 0.37035 0.37265 0.38669 0.40334 0.41193 0.41265 0.43148 0.44478 0.45475 0.45981 0.46446 0.46719 0.47154 0.49549 0.50999 0.51318 0.52923 0.54141 0.59983 Angle between quadratic step and forces= 75.33 degrees. 1 2 0.00065058 0.00000021 0.00000010 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 3.33501 3.32788 2.68304 2.73116 2.67194 2.69540 2.60441 2.61896 2.56862 2.74092 2.55688 2.49715 2.49529 2.57897 2.92757 2.90460 2.89784 2.86759 2.07012 2.05772 2.05667 2.05819 2.07460 2.64546 2.64617 2.06289 2.06789 2.06489 2.63147 2.62080 2.04266 2.62376 2.04358 2.63027 2.04582 2.03912 2.03938 2.63255 2.63599 2.62859 2.04635 2.63287 2.04662 2.63144 2.04532 2.62788 2.04536 1.90515 1.83859 2.06556 2.12184 1.90928 2.23415 1.79019 1.79129 1.84851 1.91403 1.92074 1.86100 1.98172 1.93469 1.79316 1.92981 1.87046 2.00968 1.92394 1.92803 1.96898 1.88829 1.90920 1.88913 1.88948 1.91853 1.79882 1.88796 1.92686 1.98978 1.94152 1.91497 2.16016 2.06815 2.04519 1.92719 1.92451 1.92882 1.88879 1.89601 1.89764 2.13154 2.02519 2.12459 2.13167 2.05599 2.09488 2.08143 2.11191 2.08907 2.07758 2.11274 2.09220 2.05739 2.12039 2.10525 1.92703 2.14279 2.21335 2.00685 2.12468 2.15164 2.02918 2.14543 2.10757 2.09131 2.07976 2.11212 2.08261 2.12150 2.07907 2.08382 2.10252 2.09683 2.09068 2.09063 2.10185 2.08523 2.08762 2.11034 -0.30252 -2.30440 1.84612 -0.09310 -2.24647 1.93439 0.60315 2.64109 -1.50644 -0.64740 -2.76007 1.42760 -2.12425 1.03630 -2.72951 0.46014 -2.96959 -0.01503 1.32063 -2.87318 -0.78349 -1.59647 0.49290 2.58259 0.01434 -3.12212 2.95349 -0.18297 0.01144 -3.12386 -0.00678 3.12942 -0.00325 3.13194 -1.46097 2.73333 0.65440 2.82835 0.73946 -1.33947 0.66337 -1.42552 2.77873 -2.94718 0.34791 -0.87873 2.41637 1.21561 -1.77248 0.44785 2.48969 -1.61693 2.54695 -1.69439 0.48218 -1.54090 0.50094 2.67751 -1.03982 -3.12627 1.05840 -3.06219 1.13455 -0.96397 1.02777 -1.05868 3.12599 0.09173 -2.98164 3.08169 0.00831 2.98398 -0.11881 -0.01423 -3.11703 -3.05915 0.03993 0.01815 3.11723 -0.00645 -3.10902 3.09551 -0.00706 3.12081 -0.03957 0.02116 -3.13921 -3.12722 0.03384 -0.02419 3.13688 -3.09828 0.04186 -0.00363 3.13651 3.09994 -0.04430 0.00850 -3.13574 -0.00356 -3.14017 3.13951 0.00291 -0.00615 -3.13972 3.13802 0.00445 -3.13513 0.00589 0.00149 -3.14067 3.14002 -0.00100 -0.00965 3.13252 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0.00000 0.00000 0.00001 0.00004 0.00022 -0.00004 -0.00022 0.00011 0.00000 -0.00009 -0.00012 0.00002 -0.00006 0.00002 0.00001 -0.00007 -0.00000 -0.00002 -0.00015 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 -0.00007 0.00005 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00007 0.00003 0.00004 0.00002 0.00003 -0.00000 -0.00001 -0.00009 0.00004 0.00010 -0.00004 -0.00001 -0.00009 0.00010 0.00004 -0.00004 0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00004 0.00003 -0.00011 -0.00004 -0.00004 0.00004 0.00008 0.00006 -0.00002 0.00001 -0.00001 -0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00004 -0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00004 -0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00004 0.00054 0.00050 0.00061 -0.00074 -0.00073 -0.00075 -0.00012 -0.00011 -0.00006 -0.00035 -0.00032 -0.00034 0.00043 0.00044 -0.00045 -0.00048 -0.00062 0.00012 0.00031 0.00029 0.00029 -0.00057 -0.00059 -0.00059 -0.00018 0.00013 0.00062 0.00093 -0.00002 -0.00011 0.00016 -0.00017 -0.00009 0.00000 0.00008 0.00013 0.00007 0.00006 0.00011 0.00005 -0.00007 -0.00002 -0.00008 0.00001 0.00015 0.00000 0.00015 0.00010 0.00025 0.00062 0.00052 0.00069 0.00052 0.00041 0.00059 0.00052 0.00042 0.00060 -0.00011 -0.00014 -0.00016 -0.00005 -0.00008 -0.00010 -0.00003 -0.00006 -0.00008 0.00009 0.00010 -0.00006 -0.00004 -0.00011 -0.00014 0.00002 0.00000 0.00004 0.00007 0.00003 0.00005 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00007 -0.00007 -0.00004 -0.00003 0.00005 0.00013 0.00001 0.00009 0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00006 -0.00004 0.00000 -0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 0.00004 0.00022 -0.00004 -0.00022 0.00011 0.00000 -0.00009 -0.00012 0.00002 -0.00006 0.00002 0.00001 -0.00007 -0.00000 -0.00002 -0.00015 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 -0.00007 0.00005 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00007 0.00003 0.00004 0.00002 0.00003 -0.00000 -0.00001 -0.00009 0.00004 0.00010 -0.00004 -0.00001 -0.00009 0.00010 0.00004 -0.00004 0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00004 0.00003 -0.00011 -0.00004 -0.00004 0.00004 0.00008 0.00006 -0.00002 0.00001 -0.00001 -0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00004 -0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00004 -0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00004 0.00054 0.00050 0.00061 -0.00074 -0.00073 -0.00075 -0.00012 -0.00011 -0.00006 -0.00035 -0.00032 -0.00034 0.00043 0.00044 -0.00045 -0.00048 -0.00062 0.00012 0.00031 0.00029 0.00029 -0.00057 -0.00059 -0.00059 -0.00018 0.00013 0.00062 0.00093 -0.00002 -0.00011 0.00016 -0.00017 -0.00009 0.00000 0.00008 0.00013 0.00007 0.00006 0.00011 0.00005 -0.00007 -0.00002 -0.00008 0.00001 0.00015 0.00000 0.00015 0.00010 0.00025 0.00062 0.00052 0.00069 0.00052 0.00041 0.00059 0.00052 0.00042 0.00060 -0.00011 -0.00014 -0.00016 -0.00005 -0.00008 -0.00010 -0.00003 -0.00006 -0.00008 0.00009 0.00010 -0.00006 -0.00004 -0.00011 -0.00014 0.00002 0.00000 0.00004 0.00007 0.00003 0.00005 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00007 -0.00007 -0.00004 -0.00003 0.00005 0.00013 0.00001 0.00009 0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00006 -0.00004 0.00000 -0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00004 -0.00003 3.33502 3.32792 2.68325 2.73112 2.67172 2.69551 2.60441 2.61887 2.56850 2.74094 2.55681 2.49717 2.49530 2.57890 2.92757 2.90458 2.89769 2.86762 2.07012 2.05772 2.05666 2.05818 2.07457 2.64539 2.64621 2.06288 2.06787 2.06489 2.63149 2.62076 2.04266 2.62373 2.04357 2.63028 2.04582 2.03912 2.03938 2.63254 2.63602 2.62859 2.04636 2.63286 2.04661 2.63141 2.04531 2.62787 2.04535 1.90510 1.83860 2.06557 2.12191 1.90931 2.23419 1.79021 1.79132 1.84851 1.91402 1.92065 1.86104 1.98182 1.93465 1.79315 1.92972 1.87056 2.00972 1.92390 1.92804 1.96897 1.88825 1.90918 1.88914 1.88953 1.91856 1.79870 1.88791 1.92682 1.98982 1.94160 1.91503 2.16014 2.06816 2.04518 1.92719 1.92455 1.92877 1.88879 1.89600 1.89766 2.13154 2.02515 2.12462 2.13166 2.05597 2.09491 2.08139 2.11190 2.08912 2.07759 2.11276 2.09218 2.05738 2.12037 2.10527 1.92700 2.14280 2.21337 2.00681 2.12468 2.15169 2.02916 2.14547 2.10754 2.09132 2.07974 2.11212 2.08263 2.12148 2.07907 2.08380 2.10253 2.09684 2.09064 2.09066 2.10185 2.08520 2.08760 2.11039 -0.30197 -2.30390 1.84673 -0.09383 -2.24719 1.93363 0.60303 2.64098 -1.50650 -0.64776 -2.76039 1.42725 -2.12382 1.03674 -2.72996 0.45966 -2.97021 -0.01492 1.32095 -2.87288 -0.78320 -1.59704 0.49231 2.58200 0.01415 -3.12199 2.95411 -0.18204 0.01142 -3.12397 -0.00662 3.12925 -0.00334 3.13195 -1.46089 2.73346 0.65446 2.82841 0.73957 -1.33942 0.66330 -1.42554 2.77865 -2.94718 0.34806 -0.87872 2.41652 1.21571 -1.77223 0.44847 2.49021 -1.61624 2.54747 -1.69397 0.48277 -1.54038 0.50137 2.67811 -1.03993 -3.12641 1.05824 -3.06224 1.13447 -0.96407 1.02775 -1.05874 3.12591 0.09182 -2.98154 3.08163 0.00827 2.98387 -0.11895 -0.01421 -3.11703 -3.05911 0.03999 0.01818 3.11728 -0.00645 -3.10901 3.09553 -0.00703 3.12081 -0.03957 0.02115 -3.13924 -3.12724 0.03383 -0.02421 3.13686 -3.09835 0.04180 -0.00366 3.13648 3.09998 -0.04418 0.00851 -3.13565 -0.00353 -3.14018 3.13954 0.00289 -0.00614 -3.13969 3.13796 0.00440 -3.13512 0.00588 0.00155 -3.14063 3.13999 -0.00101 -0.00969 3.13249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.003576 0.000651 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.016255e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2807.6561072642 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 -0.0568440529 0.000000 9.983922 0.000000 4.583963 10.363778 0.000000 3.034085 11.258943 2.261807 0.000000 5.045510 5.911605 6.338722 6.512257 0.000000 4.023868 8.704634 3.144549 3.660678 5.759205 0.000000 5.255716 8.374003 3.261992 4.502514 6.103608 1.359255 0.000000 5.014639 6.716438 4.942417 5.584146 5.038035 2.195559 2.265409 0.000000 3.202683 10.037952 1.419802 1.413929 5.709750 2.499266 3.192894 4.355068 0.000000 5.102773 11.567999 1.445268 2.318375 7.145559 4.504160 4.693333 6.353703 2.334824 0.000000 3.464456 9.961135 2.428231 2.377565 6.301301 1.450431 2.452708 3.597558 1.549203 3.534605 0.000000 4.088863 11.842524 2.327634 1.426345 6.896383 4.735737 5.316663 6.593425 2.258529 1.533472 3.559770 0.000000 2.775272 8.857228 2.423790 2.469408 4.185162 2.809431 3.478832 3.943050 1.537050 3.298784 2.541170 3.068206 0.000000 6.095831 11.566435 2.435698 3.637711 7.185572 5.527518 5.482963 7.094428 3.489333 1.517465 4.805392 2.575238 3.969984 0.000000 1.764811 8.700188 3.745649 3.066517 3.644481 3.431917 4.369867 4.163641 2.591199 4.468652 3.239687 3.836830 1.399916 5.162584 0.000000 4.046145 8.001380 2.730137 3.640703 3.668372 3.281591 3.436710 3.897754 2.525287 3.675596 3.452917 3.889105 1.400291 3.873714 2.389877 0.000000 2.685320 7.713294 4.857050 4.431115 2.369972 4.292973 5.070055 4.345566 3.865645 5.607561 4.446857 5.051632 2.439116 6.054547 1.392512 2.772610 0.000000 4.539473 6.908075 4.113756 4.848693 2.416759 4.166792 4.276804 4.083495 3.818631 4.990499 4.601289 5.091612 2.439310 4.989360 2.778444 1.386869 2.415334 0.000000 3.988532 6.733226 4.993762 5.159912 1.378192 4.584419 5.007294 4.280252 4.333537 5.819145 4.994232 5.577357 2.807477 5.981024 2.399307 2.394704 1.388436 1.391879 0.000000 3.860565 7.780885 4.261264 4.480128 5.100526 1.353040 2.213522 1.320452 3.401918 5.594951 2.520187 5.624786 3.162443 6.531015 3.289019 3.571934 3.795844 4.040836 4.117925 0.000000 5.683615 7.172568 4.376758 5.523164 5.666346 2.091794 1.321434 1.364734 4.179460 5.820976 3.481550 6.367456 4.037514 6.468971 4.679167 3.766577 5.041409 4.192502 4.796922 2.096272 0.000000 6.016055 4.528309 6.986477 7.427783 1.385893 6.006521 6.147725 4.804925 6.447221 7.956916 6.822082 7.891448 4.999596 7.987495 4.611665 4.305111 3.432119 3.009520 2.373596 5.213358 5.438244 0.000000 7.290774 4.023537 8.219621 8.719680 2.360087 7.367930 7.422053 6.069441 7.761103 9.126670 8.196311 9.084505 6.294086 9.005621 5.907052 5.504459 4.663060 4.142435 3.587049 6.573991 6.649155 1.393085 0.000000 6.012151 4.028458 6.749481 7.330123 2.442938 5.250495 5.289346 3.694740 6.209036 7.903197 6.289141 7.962804 4.928077 8.093135 4.672037 4.274894 3.736363 3.222677 2.851062 4.347215 4.384713 1.394907 2.423601 0.000000 8.380032 2.730113 9.119941 9.778579 3.643838 8.004748 7.913572 6.418017 8.718744 10.127644 8.997855 10.202045 7.322862 10.010896 7.013334 6.470337 5.828188 5.159592 4.757522 7.145029 6.966383 2.408932 1.390992 2.798184 0.000000 7.297259 2.730419 7.819904 8.563309 3.696555 6.112451 5.958481 4.243199 7.371225 9.039700 7.303835 9.217328 6.188107 9.196754 6.011104 5.460915 5.117893 4.452481 4.229326 5.171467 4.850962 2.406366 2.789719 1.393257 2.421269 0.000000 8.372792 1.761039 8.931531 9.698412 4.150865 7.447655 7.259044 5.627895 8.537000 10.077527 8.594755 10.250356 7.266281 10.086330 7.046463 6.440218 6.005049 5.275080 5.002627 6.533883 6.170801 2.767279 2.403184 2.408313 1.392500 1.390616 0.000000 5.793035 12.387312 2.055128 2.809942 8.169225 4.887519 5.010855 6.878294 2.980924 1.095458 3.826666 2.171063 4.202535 2.159927 5.356080 4.632435 6.567285 5.983061 6.826816 6.101594 6.245454 8.930869 10.125077 8.780780 11.080370 9.866255 10.952184 0.000000 2.854560 10.309350 3.316892 2.469790 6.479013 2.067745 3.313853 3.938431 2.154460 4.210174 1.088899 3.856926 2.939727 5.554537 3.180737 4.090611 4.408744 5.106580 5.220148 2.673286 4.148273 7.070141 8.459548 6.568226 9.297710 7.619076 8.917096 4.488572 0.000000 4.416347 10.729372 2.504093 2.743671 7.305690 2.082392 2.660473 4.255641 2.154314 3.472705 1.088341 3.751448 3.442020 4.817975 4.277921 4.217131 5.507868 5.454861 5.988737 3.322915 3.873748 7.782721 9.142877 7.195250 9.897288 8.132900 9.436344 3.448375 1.782659 0.000000 4.651749 12.911685 3.236573 2.046869 7.877151 5.573861 6.201596 7.528202 3.182681 2.212857 4.271259 1.089146 4.093945 3.175760 4.717923 4.975474 5.951561 6.159459 6.577334 6.490202 7.310531 8.917126 10.104819 9.006228 11.247076 10.271663 11.311411 2.408415 4.421184 4.305328 0.000000 3.970892 11.507031 2.868712 2.081200 6.271380 5.166972 5.754255 6.782209 2.698851 2.185541 4.163223 1.097830 2.934118 2.660671 3.528797 3.628088 4.556345 4.636256 5.031197 5.874070 6.657415 7.368103 8.481762 7.620685 9.671318 8.925546 9.857795 3.053026 4.420189 4.562483 1.788398 0.000000 6.856479 11.463952 2.695377 4.390627 7.569658 5.655026 5.347349 7.121489 3.991313 2.156449 5.113348 3.508142 4.500656 1.091632 5.805226 4.165893 6.640889 5.251698 6.403519 6.718582 6.313541 8.215231 9.197774 8.218958 10.092859 9.207139 10.086309 2.493910 5.996829 5.000844 4.106180 3.701494 0.000000 6.707502 12.565211 3.382766 4.169365 7.998992 6.508211 6.526453 8.146247 4.327673 2.156501 5.657783 2.875656 4.852849 1.094280 5.931339 4.857606 6.831880 5.914443 6.826836 7.521055 7.545059 8.881971 9.856942 9.075842 10.910894 10.208943 11.060513 2.504188 6.314889 5.611130 3.132077 2.908454 1.770899 0.000000 5.764958 10.840747 2.705501 3.780474 6.284058 5.516042 5.515422 6.842848 3.504343 2.158419 4.944940 2.804758 3.538994 1.092694 4.636726 3.251756 5.341919 4.185231 5.154261 6.340291 6.335755 7.130629 8.085134 7.369987 9.135796 8.507274 9.314298 3.068404 5.653450 5.184626 3.578022 2.479362 1.774226 1.777416 0.000000 4.902703 8.358032 2.297826 3.857699 4.553057 3.428773 3.219664 4.207477 2.670510 3.269711 3.586573 3.906289 2.130975 3.288203 3.364117 1.080930 3.853243 2.142939 3.377805 4.009587 3.710281 5.034603 6.152941 4.904916 7.009615 5.941728 6.906536 4.141692 4.434214 4.106857 4.978851 3.799904 3.340635 4.346057 2.801634 0.000000 2.803090 7.848736 5.839601 5.136821 2.583806 5.052357 5.933472 4.934956 4.742859 6.535697 5.196537 5.820442 3.420082 7.027875 2.158674 3.853877 1.081417 3.391300 2.141222 4.373720 5.816340 3.633850 4.738017 4.037242 5.905218 5.361140 6.155829 7.474355 4.966639 6.277315 6.627563 5.294963 7.667927 7.746572 6.310351 4.934393 0.000000 5.620839 6.382964 4.720779 5.766559 2.661656 4.860488 4.696526 4.519748 4.674740 5.579556 5.428738 5.882300 3.420724 5.343804 3.860848 2.155068 3.393075 1.082603 2.147203 4.745587 4.464148 2.896576 3.786647 3.157128 4.676007 4.178249 4.827848 6.547877 6.035172 6.193831 6.956395 5.417400 5.434276 6.269079 4.506313 2.486222 4.279406 0.000000 3.192145 8.071051 4.781957 4.488062 5.025237 2.139088 3.240066 2.148394 3.668127 5.985454 2.846140 5.735761 3.322056 6.994415 3.008156 3.998654 3.470701 4.361507 4.104215 1.079054 3.154834 5.269380 6.632845 4.527829 7.283680 5.439028 6.761843 6.526693 2.580790 3.757724 6.530635 5.920333 7.326027 7.919132 6.756160 4.635498 3.820849 5.191447 0.000000 6.709909 6.780586 5.054041 6.449248 6.094046 3.132299 2.100253 2.154880 5.071034 6.472602 4.469290 7.177327 4.890371 6.952485 5.592703 4.373818 5.826273 4.649328 5.370757 3.137237 1.079193 5.666379 6.738902 4.546060 6.875973 4.744280 5.977212 6.869917 5.197829 4.746685 8.138014 7.444877 6.648152 8.039780 6.813312 4.159866 6.612575 4.676283 4.167063 0.000000 7.548553 4.888574 8.597444 8.993646 2.551765 8.048543 8.163570 6.940204 8.147826 9.366337 8.741311 9.239973 6.636796 9.143245 6.191520 5.869843 4.898492 4.489022 3.866226 7.319378 7.499987 2.140900 1.082882 3.396536 2.158650 3.872420 3.393349 10.407143 8.980509 9.705586 10.224000 8.529882 9.402190 9.911123 8.156899 6.543542 4.897712 4.146629 7.316777 7.638886 0.000000 5.223177 4.871162 5.943033 6.470896 2.725921 4.202549 4.332687 2.676162 5.326177 7.163157 5.271959 7.215270 4.152909 7.514029 3.944175 3.667541 3.244517 2.898380 2.610418 3.264404 3.472199 2.167900 3.412481 1.083023 3.881092 2.140746 3.384305 7.987267 5.536194 6.177295 8.244327 6.983276 7.658286 8.521317 6.887490 4.319367 3.663585 3.106975 3.480678 3.810089 4.298714 0.000000 9.363205 2.865357 10.098134 10.774627 4.510955 9.077602 8.956512 7.484948 9.734307 11.061407 10.060034 11.140093 8.320037 10.859495 8.001553 7.431944 6.779392 6.094491 5.700069 8.227183 8.002752 3.393587 2.152432 3.880492 1.082336 3.399626 2.150353 12.029527 10.364765 10.956396 12.179925 10.561572 10.927366 11.727434 9.950887 7.941898 6.805319 5.540990 8.357550 7.857366 2.497738 4.963355 0.000000 7.582255 2.871847 7.932091 8.747638 4.583036 5.917859 5.669281 3.861015 7.502301 9.239471 7.225678 9.494985 6.481344 9.497614 6.389631 5.819819 5.667637 5.008300 4.903476 4.956102 4.442287 3.388176 3.872065 2.147283 3.401874 1.082358 2.151708 9.980380 7.551758 7.975934 10.539581 9.322613 9.440364 10.547283 8.908312 6.209576 5.947654 4.785067 5.309601 4.225049 4.954758 2.457988 4.292646 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219891 0.0880761 0.0837307 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= 1.04D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.91D-07 NBFU= 708 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= 725 724 724 724 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349938166 -2044.94349938 1 2.038245973267e+03 -1.042325720201e+04 3.532468466149e+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. 13624 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= 760000000 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 74.86% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.33D-14 1.00D-09 XBig12= 3.49D+02 6.68D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.33D-14 1.00D-09 XBig12= 9.14D+01 1.45D+00. 132 vectors produced by pass 2 Test12= 6.33D-14 1.00D-09 XBig12= 9.94D-01 5.62D-02. 132 vectors produced by pass 3 Test12= 6.33D-14 1.00D-09 XBig12= 4.99D-03 4.83D-03. 132 vectors produced by pass 4 Test12= 6.33D-14 1.00D-09 XBig12= 1.41D-05 3.38D-04. 127 vectors produced by pass 5 Test12= 6.33D-14 1.00D-09 XBig12= 2.51D-08 9.36D-06. 61 vectors produced by pass 6 Test12= 6.33D-14 1.00D-09 XBig12= 3.55D-11 3.32D-07. 4 vectors produced by pass 7 Test12= 6.33D-14 1.00D-09 XBig12= 5.05D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 852 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.684 10.319 230.805 12.972 7.245 222.514 489.661 4.825 373.852 33.730 25.129 376.789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96816S Mon Jul 5 21:06:57 2021 1.69884098e+00 9.05826599e-01 -5.95366003e-01 3.62684260e+02 1.03188829e+01 2.30804762e+02 1.29721416e+01 7.24482074e+00 2.22514118e+02 -1.6669 -0.0007 0.0003 0.0013 2.4285 2.8639 9.1598 22.1712 27.5974 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 5-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_RR/gas/CONF73/ #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_RR CONF73 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 2807.6561072642 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 -0.0568440529 0.000000 9.983922 0.000000 4.583963 10.363778 0.000000 3.034085 11.258943 2.261807 0.000000 5.045510 5.911605 6.338722 6.512257 0.000000 4.023868 8.704634 3.144549 3.660678 5.759205 0.000000 5.255716 8.374003 3.261992 4.502514 6.103608 1.359255 0.000000 5.014639 6.716438 4.942417 5.584146 5.038035 2.195559 2.265409 0.000000 3.202683 10.037952 1.419802 1.413929 5.709750 2.499266 3.192894 4.355068 0.000000 5.102773 11.567999 1.445268 2.318375 7.145559 4.504160 4.693333 6.353703 2.334824 0.000000 3.464456 9.961135 2.428231 2.377565 6.301301 1.450431 2.452708 3.597558 1.549203 3.534605 0.000000 4.088863 11.842524 2.327634 1.426345 6.896383 4.735737 5.316663 6.593425 2.258529 1.533472 3.559770 0.000000 2.775272 8.857228 2.423790 2.469408 4.185162 2.809431 3.478832 3.943050 1.537050 3.298784 2.541170 3.068206 0.000000 6.095831 11.566435 2.435698 3.637711 7.185572 5.527518 5.482963 7.094428 3.489333 1.517465 4.805392 2.575238 3.969984 0.000000 1.764811 8.700188 3.745649 3.066517 3.644481 3.431917 4.369867 4.163641 2.591199 4.468652 3.239687 3.836830 1.399916 5.162584 0.000000 4.046145 8.001380 2.730137 3.640703 3.668372 3.281591 3.436710 3.897754 2.525287 3.675596 3.452917 3.889105 1.400291 3.873714 2.389877 0.000000 2.685320 7.713294 4.857050 4.431115 2.369972 4.292973 5.070055 4.345566 3.865645 5.607561 4.446857 5.051632 2.439116 6.054547 1.392512 2.772610 0.000000 4.539473 6.908075 4.113756 4.848693 2.416759 4.166792 4.276804 4.083495 3.818631 4.990499 4.601289 5.091612 2.439310 4.989360 2.778444 1.386869 2.415334 0.000000 3.988532 6.733226 4.993762 5.159912 1.378192 4.584419 5.007294 4.280252 4.333537 5.819145 4.994232 5.577357 2.807477 5.981024 2.399307 2.394704 1.388436 1.391879 0.000000 3.860565 7.780885 4.261264 4.480128 5.100526 1.353040 2.213522 1.320452 3.401918 5.594951 2.520187 5.624786 3.162443 6.531015 3.289019 3.571934 3.795844 4.040836 4.117925 0.000000 5.683615 7.172568 4.376758 5.523164 5.666346 2.091794 1.321434 1.364734 4.179460 5.820976 3.481550 6.367456 4.037514 6.468971 4.679167 3.766577 5.041409 4.192502 4.796922 2.096272 0.000000 6.016055 4.528309 6.986477 7.427783 1.385893 6.006521 6.147725 4.804925 6.447221 7.956916 6.822082 7.891448 4.999596 7.987495 4.611665 4.305111 3.432119 3.009520 2.373596 5.213358 5.438244 0.000000 7.290774 4.023537 8.219621 8.719680 2.360087 7.367930 7.422053 6.069441 7.761103 9.126670 8.196311 9.084505 6.294086 9.005621 5.907052 5.504459 4.663060 4.142435 3.587049 6.573991 6.649155 1.393085 0.000000 6.012151 4.028458 6.749481 7.330123 2.442938 5.250495 5.289346 3.694740 6.209036 7.903197 6.289141 7.962804 4.928077 8.093135 4.672037 4.274894 3.736363 3.222677 2.851062 4.347215 4.384713 1.394907 2.423601 0.000000 8.380032 2.730113 9.119941 9.778579 3.643838 8.004748 7.913572 6.418017 8.718744 10.127644 8.997855 10.202045 7.322862 10.010896 7.013334 6.470337 5.828188 5.159592 4.757522 7.145029 6.966383 2.408932 1.390992 2.798184 0.000000 7.297259 2.730419 7.819904 8.563309 3.696555 6.112451 5.958481 4.243199 7.371225 9.039700 7.303835 9.217328 6.188107 9.196754 6.011104 5.460915 5.117893 4.452481 4.229326 5.171467 4.850962 2.406366 2.789719 1.393257 2.421269 0.000000 8.372792 1.761039 8.931531 9.698412 4.150865 7.447655 7.259044 5.627895 8.537000 10.077527 8.594755 10.250356 7.266281 10.086330 7.046463 6.440218 6.005049 5.275080 5.002627 6.533883 6.170801 2.767279 2.403184 2.408313 1.392500 1.390616 0.000000 5.793035 12.387312 2.055128 2.809942 8.169225 4.887519 5.010855 6.878294 2.980924 1.095458 3.826666 2.171063 4.202535 2.159927 5.356080 4.632435 6.567285 5.983061 6.826816 6.101594 6.245454 8.930869 10.125077 8.780780 11.080370 9.866255 10.952184 0.000000 2.854560 10.309350 3.316892 2.469790 6.479013 2.067745 3.313853 3.938431 2.154460 4.210174 1.088899 3.856926 2.939727 5.554537 3.180737 4.090611 4.408744 5.106580 5.220148 2.673286 4.148273 7.070141 8.459548 6.568226 9.297710 7.619076 8.917096 4.488572 0.000000 4.416347 10.729372 2.504093 2.743671 7.305690 2.082392 2.660473 4.255641 2.154314 3.472705 1.088341 3.751448 3.442020 4.817975 4.277921 4.217131 5.507868 5.454861 5.988737 3.322915 3.873748 7.782721 9.142877 7.195250 9.897288 8.132900 9.436344 3.448375 1.782659 0.000000 4.651749 12.911685 3.236573 2.046869 7.877151 5.573861 6.201596 7.528202 3.182681 2.212857 4.271259 1.089146 4.093945 3.175760 4.717923 4.975474 5.951561 6.159459 6.577334 6.490202 7.310531 8.917126 10.104819 9.006228 11.247076 10.271663 11.311411 2.408415 4.421184 4.305328 0.000000 3.970892 11.507031 2.868712 2.081200 6.271380 5.166972 5.754255 6.782209 2.698851 2.185541 4.163223 1.097830 2.934118 2.660671 3.528797 3.628088 4.556345 4.636256 5.031197 5.874070 6.657415 7.368103 8.481762 7.620685 9.671318 8.925546 9.857795 3.053026 4.420189 4.562483 1.788398 0.000000 6.856479 11.463952 2.695377 4.390627 7.569658 5.655026 5.347349 7.121489 3.991313 2.156449 5.113348 3.508142 4.500656 1.091632 5.805226 4.165893 6.640889 5.251698 6.403519 6.718582 6.313541 8.215231 9.197774 8.218958 10.092859 9.207139 10.086309 2.493910 5.996829 5.000844 4.106180 3.701494 0.000000 6.707502 12.565211 3.382766 4.169365 7.998992 6.508211 6.526453 8.146247 4.327673 2.156501 5.657783 2.875656 4.852849 1.094280 5.931339 4.857606 6.831880 5.914443 6.826836 7.521055 7.545059 8.881971 9.856942 9.075842 10.910894 10.208943 11.060513 2.504188 6.314889 5.611130 3.132077 2.908454 1.770899 0.000000 5.764958 10.840747 2.705501 3.780474 6.284058 5.516042 5.515422 6.842848 3.504343 2.158419 4.944940 2.804758 3.538994 1.092694 4.636726 3.251756 5.341919 4.185231 5.154261 6.340291 6.335755 7.130629 8.085134 7.369987 9.135796 8.507274 9.314298 3.068404 5.653450 5.184626 3.578022 2.479362 1.774226 1.777416 0.000000 4.902703 8.358032 2.297826 3.857699 4.553057 3.428773 3.219664 4.207477 2.670510 3.269711 3.586573 3.906289 2.130975 3.288203 3.364117 1.080930 3.853243 2.142939 3.377805 4.009587 3.710281 5.034603 6.152941 4.904916 7.009615 5.941728 6.906536 4.141692 4.434214 4.106857 4.978851 3.799904 3.340635 4.346057 2.801634 0.000000 2.803090 7.848736 5.839601 5.136821 2.583806 5.052357 5.933472 4.934956 4.742859 6.535697 5.196537 5.820442 3.420082 7.027875 2.158674 3.853877 1.081417 3.391300 2.141222 4.373720 5.816340 3.633850 4.738017 4.037242 5.905218 5.361140 6.155829 7.474355 4.966639 6.277315 6.627563 5.294963 7.667927 7.746572 6.310351 4.934393 0.000000 5.620839 6.382964 4.720779 5.766559 2.661656 4.860488 4.696526 4.519748 4.674740 5.579556 5.428738 5.882300 3.420724 5.343804 3.860848 2.155068 3.393075 1.082603 2.147203 4.745587 4.464148 2.896576 3.786647 3.157128 4.676007 4.178249 4.827848 6.547877 6.035172 6.193831 6.956395 5.417400 5.434276 6.269079 4.506313 2.486222 4.279406 0.000000 3.192145 8.071051 4.781957 4.488062 5.025237 2.139088 3.240066 2.148394 3.668127 5.985454 2.846140 5.735761 3.322056 6.994415 3.008156 3.998654 3.470701 4.361507 4.104215 1.079054 3.154834 5.269380 6.632845 4.527829 7.283680 5.439028 6.761843 6.526693 2.580790 3.757724 6.530635 5.920333 7.326027 7.919132 6.756160 4.635498 3.820849 5.191447 0.000000 6.709909 6.780586 5.054041 6.449248 6.094046 3.132299 2.100253 2.154880 5.071034 6.472602 4.469290 7.177327 4.890371 6.952485 5.592703 4.373818 5.826273 4.649328 5.370757 3.137237 1.079193 5.666379 6.738902 4.546060 6.875973 4.744280 5.977212 6.869917 5.197829 4.746685 8.138014 7.444877 6.648152 8.039780 6.813312 4.159866 6.612575 4.676283 4.167063 0.000000 7.548553 4.888574 8.597444 8.993646 2.551765 8.048543 8.163570 6.940204 8.147826 9.366337 8.741311 9.239973 6.636796 9.143245 6.191520 5.869843 4.898492 4.489022 3.866226 7.319378 7.499987 2.140900 1.082882 3.396536 2.158650 3.872420 3.393349 10.407143 8.980509 9.705586 10.224000 8.529882 9.402190 9.911123 8.156899 6.543542 4.897712 4.146629 7.316777 7.638886 0.000000 5.223177 4.871162 5.943033 6.470896 2.725921 4.202549 4.332687 2.676162 5.326177 7.163157 5.271959 7.215270 4.152909 7.514029 3.944175 3.667541 3.244517 2.898380 2.610418 3.264404 3.472199 2.167900 3.412481 1.083023 3.881092 2.140746 3.384305 7.987267 5.536194 6.177295 8.244327 6.983276 7.658286 8.521317 6.887490 4.319367 3.663585 3.106975 3.480678 3.810089 4.298714 0.000000 9.363205 2.865357 10.098134 10.774627 4.510955 9.077602 8.956512 7.484948 9.734307 11.061407 10.060034 11.140093 8.320037 10.859495 8.001553 7.431944 6.779392 6.094491 5.700069 8.227183 8.002752 3.393587 2.152432 3.880492 1.082336 3.399626 2.150353 12.029527 10.364765 10.956396 12.179925 10.561572 10.927366 11.727434 9.950887 7.941898 6.805319 5.540990 8.357550 7.857366 2.497738 4.963355 0.000000 7.582255 2.871847 7.932091 8.747638 4.583036 5.917859 5.669281 3.861015 7.502301 9.239471 7.225678 9.494985 6.481344 9.497614 6.389631 5.819819 5.667637 5.008300 4.903476 4.956102 4.442287 3.388176 3.872065 2.147283 3.401874 1.082358 2.151708 9.980380 7.551758 7.975934 10.539581 9.322613 9.440364 10.547283 8.908312 6.209576 5.947654 4.785067 5.309601 4.225049 4.954758 2.457988 4.292646 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219891 0.0880761 0.0837307 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= 1.04D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.91D-07 NBFU= 708 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= 725 724 724 724 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349938159 -2044.94349938 1 2.038245973214e+03 -1.042325720388e+04 3.532468468074e+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. PT567.100S Mon Jul 5 21:07:34 2021 GINC-CIBELES03 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9434994 RMSD=8.131e-09 Dipole=1.53909,-1.3003687,0.0359771 Quadrupole=1.1019505,1.8455621,-2.9475126,0.4487191,2.9740547,-4.5282645 PG=C01 [X(C19H17Cl2N3O3)] 0 2.4665932081 0.2308387747 -2.7847946806 0 -6.7881131172 1.5714534357 0.712614373 0 3.3111789375 -0.5572016012 1.6512378935 0 4.2235881576 -0.485228655 -0.4171190668 0 -2.1423876115 -1.3539028362 -1.479780812 0 1.9004831384 2.099184453 0.733773301 0 1.4656077065 2.1068783544 2.0215610782 0 -0.1826232653 2.7838653457 0.6225965981 0 3.1107118614 -0.0517178988 0.339697482 0 4.2968382331 -1.6132874176 1.606980902 0 3.166614599 1.4962945686 0.3633869128 0 4.5567529103 -1.7705303669 0.1038991532 0 1.7632209684 -0.5420602033 -0.2137964281 0 3.7777987844 -2.8566119094 2.305150962 0 1.3759849323 -0.4062500429 -1.5522169369 0 0.7923785785 -0.9893581935 0.6907504888 0 0.0794363796 -0.6921711943 -1.9720977361 0 -0.5068592453 -1.2737480433 0.2976735855 0 -0.8615825855 -1.1025554171 -1.0373134764 0 0.8966384002 2.4964692249 -0.0818110493 0 0.2197948664 2.530926375 1.9018857459 0 -3.185843749 -0.6365379039 -0.9164982093 0 -4.4460769057 -1.2265172525 -0.9829910406 0 -3.0206372788 0.6322463427 -0.3609268079 0 -5.5545380886 -0.5481224603 -0.4870544773 0 -4.1313777017 1.3074842836 0.1405443067 0 -5.3876886776 0.7148398987 0.0752117413 0 5.1951226452 -1.2385108185 2.1096296332 0 3.4291888605 1.8431599184 -0.6348312824 0 3.9327341616 1.7990053605 1.0746619152 0 5.5958642953 -1.9796682592 -0.1465958192 0 3.9080497336 -2.5406686661 -0.3334822989 0 3.5440934277 -2.6378547054 3.3487925111 0 4.533648061 -3.6475728445 2.2823335131 0 2.8727354204 -3.2219813625 1.8138815976 0 1.074012615 -1.0756253823 1.7307742293 0 -0.2130659012 -0.5617820176 -3.0050076113 0 -1.2514084382 -1.5899339031 1.0171889656 0 1.0026104619 2.551989987 -1.1542122179 0 -0.4181821874 2.6681137693 2.7614334352 0 -4.5454056985 -2.2105731159 -1.423900935 0 -2.0478390086 1.1052687789 -0.3075266243 0 -6.5382503928 -0.9972574817 -0.5322004671 0 -4.0119779753 2.2930612053 0.5716839552 Gaussian 16 5-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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_RR/gas/CONF73/ #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_RR CONF73 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 2807.6561072642 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 -0.0568440529 0.000000 9.983922 0.000000 4.583963 10.363778 0.000000 3.034085 11.258943 2.261807 0.000000 5.045510 5.911605 6.338722 6.512257 0.000000 4.023868 8.704634 3.144549 3.660678 5.759205 0.000000 5.255716 8.374003 3.261992 4.502514 6.103608 1.359255 0.000000 5.014639 6.716438 4.942417 5.584146 5.038035 2.195559 2.265409 0.000000 3.202683 10.037952 1.419802 1.413929 5.709750 2.499266 3.192894 4.355068 0.000000 5.102773 11.567999 1.445268 2.318375 7.145559 4.504160 4.693333 6.353703 2.334824 0.000000 3.464456 9.961135 2.428231 2.377565 6.301301 1.450431 2.452708 3.597558 1.549203 3.534605 0.000000 4.088863 11.842524 2.327634 1.426345 6.896383 4.735737 5.316663 6.593425 2.258529 1.533472 3.559770 0.000000 2.775272 8.857228 2.423790 2.469408 4.185162 2.809431 3.478832 3.943050 1.537050 3.298784 2.541170 3.068206 0.000000 6.095831 11.566435 2.435698 3.637711 7.185572 5.527518 5.482963 7.094428 3.489333 1.517465 4.805392 2.575238 3.969984 0.000000 1.764811 8.700188 3.745649 3.066517 3.644481 3.431917 4.369867 4.163641 2.591199 4.468652 3.239687 3.836830 1.399916 5.162584 0.000000 4.046145 8.001380 2.730137 3.640703 3.668372 3.281591 3.436710 3.897754 2.525287 3.675596 3.452917 3.889105 1.400291 3.873714 2.389877 0.000000 2.685320 7.713294 4.857050 4.431115 2.369972 4.292973 5.070055 4.345566 3.865645 5.607561 4.446857 5.051632 2.439116 6.054547 1.392512 2.772610 0.000000 4.539473 6.908075 4.113756 4.848693 2.416759 4.166792 4.276804 4.083495 3.818631 4.990499 4.601289 5.091612 2.439310 4.989360 2.778444 1.386869 2.415334 0.000000 3.988532 6.733226 4.993762 5.159912 1.378192 4.584419 5.007294 4.280252 4.333537 5.819145 4.994232 5.577357 2.807477 5.981024 2.399307 2.394704 1.388436 1.391879 0.000000 3.860565 7.780885 4.261264 4.480128 5.100526 1.353040 2.213522 1.320452 3.401918 5.594951 2.520187 5.624786 3.162443 6.531015 3.289019 3.571934 3.795844 4.040836 4.117925 0.000000 5.683615 7.172568 4.376758 5.523164 5.666346 2.091794 1.321434 1.364734 4.179460 5.820976 3.481550 6.367456 4.037514 6.468971 4.679167 3.766577 5.041409 4.192502 4.796922 2.096272 0.000000 6.016055 4.528309 6.986477 7.427783 1.385893 6.006521 6.147725 4.804925 6.447221 7.956916 6.822082 7.891448 4.999596 7.987495 4.611665 4.305111 3.432119 3.009520 2.373596 5.213358 5.438244 0.000000 7.290774 4.023537 8.219621 8.719680 2.360087 7.367930 7.422053 6.069441 7.761103 9.126670 8.196311 9.084505 6.294086 9.005621 5.907052 5.504459 4.663060 4.142435 3.587049 6.573991 6.649155 1.393085 0.000000 6.012151 4.028458 6.749481 7.330123 2.442938 5.250495 5.289346 3.694740 6.209036 7.903197 6.289141 7.962804 4.928077 8.093135 4.672037 4.274894 3.736363 3.222677 2.851062 4.347215 4.384713 1.394907 2.423601 0.000000 8.380032 2.730113 9.119941 9.778579 3.643838 8.004748 7.913572 6.418017 8.718744 10.127644 8.997855 10.202045 7.322862 10.010896 7.013334 6.470337 5.828188 5.159592 4.757522 7.145029 6.966383 2.408932 1.390992 2.798184 0.000000 7.297259 2.730419 7.819904 8.563309 3.696555 6.112451 5.958481 4.243199 7.371225 9.039700 7.303835 9.217328 6.188107 9.196754 6.011104 5.460915 5.117893 4.452481 4.229326 5.171467 4.850962 2.406366 2.789719 1.393257 2.421269 0.000000 8.372792 1.761039 8.931531 9.698412 4.150865 7.447655 7.259044 5.627895 8.537000 10.077527 8.594755 10.250356 7.266281 10.086330 7.046463 6.440218 6.005049 5.275080 5.002627 6.533883 6.170801 2.767279 2.403184 2.408313 1.392500 1.390616 0.000000 5.793035 12.387312 2.055128 2.809942 8.169225 4.887519 5.010855 6.878294 2.980924 1.095458 3.826666 2.171063 4.202535 2.159927 5.356080 4.632435 6.567285 5.983061 6.826816 6.101594 6.245454 8.930869 10.125077 8.780780 11.080370 9.866255 10.952184 0.000000 2.854560 10.309350 3.316892 2.469790 6.479013 2.067745 3.313853 3.938431 2.154460 4.210174 1.088899 3.856926 2.939727 5.554537 3.180737 4.090611 4.408744 5.106580 5.220148 2.673286 4.148273 7.070141 8.459548 6.568226 9.297710 7.619076 8.917096 4.488572 0.000000 4.416347 10.729372 2.504093 2.743671 7.305690 2.082392 2.660473 4.255641 2.154314 3.472705 1.088341 3.751448 3.442020 4.817975 4.277921 4.217131 5.507868 5.454861 5.988737 3.322915 3.873748 7.782721 9.142877 7.195250 9.897288 8.132900 9.436344 3.448375 1.782659 0.000000 4.651749 12.911685 3.236573 2.046869 7.877151 5.573861 6.201596 7.528202 3.182681 2.212857 4.271259 1.089146 4.093945 3.175760 4.717923 4.975474 5.951561 6.159459 6.577334 6.490202 7.310531 8.917126 10.104819 9.006228 11.247076 10.271663 11.311411 2.408415 4.421184 4.305328 0.000000 3.970892 11.507031 2.868712 2.081200 6.271380 5.166972 5.754255 6.782209 2.698851 2.185541 4.163223 1.097830 2.934118 2.660671 3.528797 3.628088 4.556345 4.636256 5.031197 5.874070 6.657415 7.368103 8.481762 7.620685 9.671318 8.925546 9.857795 3.053026 4.420189 4.562483 1.788398 0.000000 6.856479 11.463952 2.695377 4.390627 7.569658 5.655026 5.347349 7.121489 3.991313 2.156449 5.113348 3.508142 4.500656 1.091632 5.805226 4.165893 6.640889 5.251698 6.403519 6.718582 6.313541 8.215231 9.197774 8.218958 10.092859 9.207139 10.086309 2.493910 5.996829 5.000844 4.106180 3.701494 0.000000 6.707502 12.565211 3.382766 4.169365 7.998992 6.508211 6.526453 8.146247 4.327673 2.156501 5.657783 2.875656 4.852849 1.094280 5.931339 4.857606 6.831880 5.914443 6.826836 7.521055 7.545059 8.881971 9.856942 9.075842 10.910894 10.208943 11.060513 2.504188 6.314889 5.611130 3.132077 2.908454 1.770899 0.000000 5.764958 10.840747 2.705501 3.780474 6.284058 5.516042 5.515422 6.842848 3.504343 2.158419 4.944940 2.804758 3.538994 1.092694 4.636726 3.251756 5.341919 4.185231 5.154261 6.340291 6.335755 7.130629 8.085134 7.369987 9.135796 8.507274 9.314298 3.068404 5.653450 5.184626 3.578022 2.479362 1.774226 1.777416 0.000000 4.902703 8.358032 2.297826 3.857699 4.553057 3.428773 3.219664 4.207477 2.670510 3.269711 3.586573 3.906289 2.130975 3.288203 3.364117 1.080930 3.853243 2.142939 3.377805 4.009587 3.710281 5.034603 6.152941 4.904916 7.009615 5.941728 6.906536 4.141692 4.434214 4.106857 4.978851 3.799904 3.340635 4.346057 2.801634 0.000000 2.803090 7.848736 5.839601 5.136821 2.583806 5.052357 5.933472 4.934956 4.742859 6.535697 5.196537 5.820442 3.420082 7.027875 2.158674 3.853877 1.081417 3.391300 2.141222 4.373720 5.816340 3.633850 4.738017 4.037242 5.905218 5.361140 6.155829 7.474355 4.966639 6.277315 6.627563 5.294963 7.667927 7.746572 6.310351 4.934393 0.000000 5.620839 6.382964 4.720779 5.766559 2.661656 4.860488 4.696526 4.519748 4.674740 5.579556 5.428738 5.882300 3.420724 5.343804 3.860848 2.155068 3.393075 1.082603 2.147203 4.745587 4.464148 2.896576 3.786647 3.157128 4.676007 4.178249 4.827848 6.547877 6.035172 6.193831 6.956395 5.417400 5.434276 6.269079 4.506313 2.486222 4.279406 0.000000 3.192145 8.071051 4.781957 4.488062 5.025237 2.139088 3.240066 2.148394 3.668127 5.985454 2.846140 5.735761 3.322056 6.994415 3.008156 3.998654 3.470701 4.361507 4.104215 1.079054 3.154834 5.269380 6.632845 4.527829 7.283680 5.439028 6.761843 6.526693 2.580790 3.757724 6.530635 5.920333 7.326027 7.919132 6.756160 4.635498 3.820849 5.191447 0.000000 6.709909 6.780586 5.054041 6.449248 6.094046 3.132299 2.100253 2.154880 5.071034 6.472602 4.469290 7.177327 4.890371 6.952485 5.592703 4.373818 5.826273 4.649328 5.370757 3.137237 1.079193 5.666379 6.738902 4.546060 6.875973 4.744280 5.977212 6.869917 5.197829 4.746685 8.138014 7.444877 6.648152 8.039780 6.813312 4.159866 6.612575 4.676283 4.167063 0.000000 7.548553 4.888574 8.597444 8.993646 2.551765 8.048543 8.163570 6.940204 8.147826 9.366337 8.741311 9.239973 6.636796 9.143245 6.191520 5.869843 4.898492 4.489022 3.866226 7.319378 7.499987 2.140900 1.082882 3.396536 2.158650 3.872420 3.393349 10.407143 8.980509 9.705586 10.224000 8.529882 9.402190 9.911123 8.156899 6.543542 4.897712 4.146629 7.316777 7.638886 0.000000 5.223177 4.871162 5.943033 6.470896 2.725921 4.202549 4.332687 2.676162 5.326177 7.163157 5.271959 7.215270 4.152909 7.514029 3.944175 3.667541 3.244517 2.898380 2.610418 3.264404 3.472199 2.167900 3.412481 1.083023 3.881092 2.140746 3.384305 7.987267 5.536194 6.177295 8.244327 6.983276 7.658286 8.521317 6.887490 4.319367 3.663585 3.106975 3.480678 3.810089 4.298714 0.000000 9.363205 2.865357 10.098134 10.774627 4.510955 9.077602 8.956512 7.484948 9.734307 11.061407 10.060034 11.140093 8.320037 10.859495 8.001553 7.431944 6.779392 6.094491 5.700069 8.227183 8.002752 3.393587 2.152432 3.880492 1.082336 3.399626 2.150353 12.029527 10.364765 10.956396 12.179925 10.561572 10.927366 11.727434 9.950887 7.941898 6.805319 5.540990 8.357550 7.857366 2.497738 4.963355 0.000000 7.582255 2.871847 7.932091 8.747638 4.583036 5.917859 5.669281 3.861015 7.502301 9.239471 7.225678 9.494985 6.481344 9.497614 6.389631 5.819819 5.667637 5.008300 4.903476 4.956102 4.442287 3.388176 3.872065 2.147283 3.401874 1.082358 2.151708 9.980380 7.551758 7.975934 10.539581 9.322613 9.440364 10.547283 8.908312 6.209576 5.947654 4.785067 5.309601 4.225049 4.954758 2.457988 4.292646 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219891 0.0880761 0.0837307 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= 1.04D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.91D-07 NBFU= 708 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= 725 724 724 724 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349938159 -2044.94349938 1 2.038245973214e+03 -1.042325720388e+04 3.532468468074e+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 4.4514 278.53 0.0115 0.000 105 106 0.68684 -2044.77991466 2 Singlet-A 4.6050 269.24 0.1330 0.000 105 107 0.69152 3 Singlet-A 4.9226 251.87 0.0126 0.000 102 107 0.11486 103 109 -0.13457 105 108 0.62804 4 Singlet-A 5.1204 242.14 0.0086 0.000 102 106 -0.27489 102 107 0.15086 103 106 -0.23252 104 106 0.31352 104 107 0.41057 105 106 0.10173 105 108 -0.16968 5 Singlet-A 5.3695 230.91 0.0666 0.000 103 106 0.11215 104 106 0.25605 104 107 -0.22265 105 109 0.56746 6 Singlet-A 5.4369 228.04 0.0234 0.000 101 106 0.21365 102 106 0.24015 104 106 0.40200 104 107 -0.18691 105 109 -0.28563 105 110 0.29872 7 Singlet-A 5.4863 225.99 0.0281 0.000 101 106 -0.24844 102 106 -0.27573 103 106 0.26973 105 110 0.50955 8 Singlet-A 5.5727 222.49 0.1768 0.000 101 106 0.31770 102 107 -0.17482 103 106 -0.31212 103 107 0.10380 103 108 0.12497 104 106 -0.30533 105 109 0.15804 105 110 0.30319 9 Singlet-A 5.6104 220.99 0.0025 0.000 101 106 0.18531 101 107 0.49165 102 107 0.19455 103 107 -0.33980 104 107 0.15909 10 Singlet-A 5.6385 219.89 0.0031 0.000 105 111 -0.29666 105 112 0.35360 105 113 0.44094 105 115 0.21665 PT45941.300S Mon Jul 5 21:55:28 2021 GINC-CIBELES03 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9434994 RMSD=9.999e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.4665932081 0.2308387747 -2.7847946806 0 -6.7881131172 1.5714534357 0.712614373 0 3.3111789375 -0.5572016012 1.6512378935 0 4.2235881576 -0.485228655 -0.4171190668 0 -2.1423876115 -1.3539028362 -1.479780812 0 1.9004831384 2.099184453 0.733773301 0 1.4656077065 2.1068783544 2.0215610782 0 -0.1826232653 2.7838653457 0.6225965981 0 3.1107118614 -0.0517178988 0.339697482 0 4.2968382331 -1.6132874176 1.606980902 0 3.166614599 1.4962945686 0.3633869128 0 4.5567529103 -1.7705303669 0.1038991532 0 1.7632209684 -0.5420602033 -0.2137964281 0 3.7777987844 -2.8566119094 2.305150962 0 1.3759849323 -0.4062500429 -1.5522169369 0 0.7923785785 -0.9893581935 0.6907504888 0 0.0794363796 -0.6921711943 -1.9720977361 0 -0.5068592453 -1.2737480433 0.2976735855 0 -0.8615825855 -1.1025554171 -1.0373134764 0 0.8966384002 2.4964692249 -0.0818110493 0 0.2197948664 2.530926375 1.9018857459 0 -3.185843749 -0.6365379039 -0.9164982093 0 -4.4460769057 -1.2265172525 -0.9829910406 0 -3.0206372788 0.6322463427 -0.3609268079 0 -5.5545380886 -0.5481224603 -0.4870544773 0 -4.1313777017 1.3074842836 0.1405443067 0 -5.3876886776 0.7148398987 0.0752117413 0 5.1951226452 -1.2385108185 2.1096296332 0 3.4291888605 1.8431599184 -0.6348312824 0 3.9327341616 1.7990053605 1.0746619152 0 5.5958642953 -1.9796682592 -0.1465958192 0 3.9080497336 -2.5406686661 -0.3334822989 0 3.5440934277 -2.6378547054 3.3487925111 0 4.533648061 -3.6475728445 2.2823335131 0 2.8727354204 -3.2219813625 1.8138815976 0 1.074012615 -1.0756253823 1.7307742293 0 -0.2130659012 -0.5617820176 -3.0050076113 0 -1.2514084382 -1.5899339031 1.0171889656 0 1.0026104619 2.551989987 -1.1542122179 0 -0.4181821874 2.6681137693 2.7614334352 0 -4.5454056985 -2.2105731159 -1.423900935 0 -2.0478390086 1.1052687789 -0.3075266243 0 -6.5382503928 -0.9972574817 -0.5322004671 0 -4.0119779753 2.2930612053 0.5716839552 Gaussian 16 5-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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_RR/gas/CONF73/ #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_RR CONF73 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 2807.6561072642 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 -0.0568440529 0.000000 9.983922 0.000000 4.583963 10.363778 0.000000 3.034085 11.258943 2.261807 0.000000 5.045510 5.911605 6.338722 6.512257 0.000000 4.023868 8.704634 3.144549 3.660678 5.759205 0.000000 5.255716 8.374003 3.261992 4.502514 6.103608 1.359255 0.000000 5.014639 6.716438 4.942417 5.584146 5.038035 2.195559 2.265409 0.000000 3.202683 10.037952 1.419802 1.413929 5.709750 2.499266 3.192894 4.355068 0.000000 5.102773 11.567999 1.445268 2.318375 7.145559 4.504160 4.693333 6.353703 2.334824 0.000000 3.464456 9.961135 2.428231 2.377565 6.301301 1.450431 2.452708 3.597558 1.549203 3.534605 0.000000 4.088863 11.842524 2.327634 1.426345 6.896383 4.735737 5.316663 6.593425 2.258529 1.533472 3.559770 0.000000 2.775272 8.857228 2.423790 2.469408 4.185162 2.809431 3.478832 3.943050 1.537050 3.298784 2.541170 3.068206 0.000000 6.095831 11.566435 2.435698 3.637711 7.185572 5.527518 5.482963 7.094428 3.489333 1.517465 4.805392 2.575238 3.969984 0.000000 1.764811 8.700188 3.745649 3.066517 3.644481 3.431917 4.369867 4.163641 2.591199 4.468652 3.239687 3.836830 1.399916 5.162584 0.000000 4.046145 8.001380 2.730137 3.640703 3.668372 3.281591 3.436710 3.897754 2.525287 3.675596 3.452917 3.889105 1.400291 3.873714 2.389877 0.000000 2.685320 7.713294 4.857050 4.431115 2.369972 4.292973 5.070055 4.345566 3.865645 5.607561 4.446857 5.051632 2.439116 6.054547 1.392512 2.772610 0.000000 4.539473 6.908075 4.113756 4.848693 2.416759 4.166792 4.276804 4.083495 3.818631 4.990499 4.601289 5.091612 2.439310 4.989360 2.778444 1.386869 2.415334 0.000000 3.988532 6.733226 4.993762 5.159912 1.378192 4.584419 5.007294 4.280252 4.333537 5.819145 4.994232 5.577357 2.807477 5.981024 2.399307 2.394704 1.388436 1.391879 0.000000 3.860565 7.780885 4.261264 4.480128 5.100526 1.353040 2.213522 1.320452 3.401918 5.594951 2.520187 5.624786 3.162443 6.531015 3.289019 3.571934 3.795844 4.040836 4.117925 0.000000 5.683615 7.172568 4.376758 5.523164 5.666346 2.091794 1.321434 1.364734 4.179460 5.820976 3.481550 6.367456 4.037514 6.468971 4.679167 3.766577 5.041409 4.192502 4.796922 2.096272 0.000000 6.016055 4.528309 6.986477 7.427783 1.385893 6.006521 6.147725 4.804925 6.447221 7.956916 6.822082 7.891448 4.999596 7.987495 4.611665 4.305111 3.432119 3.009520 2.373596 5.213358 5.438244 0.000000 7.290774 4.023537 8.219621 8.719680 2.360087 7.367930 7.422053 6.069441 7.761103 9.126670 8.196311 9.084505 6.294086 9.005621 5.907052 5.504459 4.663060 4.142435 3.587049 6.573991 6.649155 1.393085 0.000000 6.012151 4.028458 6.749481 7.330123 2.442938 5.250495 5.289346 3.694740 6.209036 7.903197 6.289141 7.962804 4.928077 8.093135 4.672037 4.274894 3.736363 3.222677 2.851062 4.347215 4.384713 1.394907 2.423601 0.000000 8.380032 2.730113 9.119941 9.778579 3.643838 8.004748 7.913572 6.418017 8.718744 10.127644 8.997855 10.202045 7.322862 10.010896 7.013334 6.470337 5.828188 5.159592 4.757522 7.145029 6.966383 2.408932 1.390992 2.798184 0.000000 7.297259 2.730419 7.819904 8.563309 3.696555 6.112451 5.958481 4.243199 7.371225 9.039700 7.303835 9.217328 6.188107 9.196754 6.011104 5.460915 5.117893 4.452481 4.229326 5.171467 4.850962 2.406366 2.789719 1.393257 2.421269 0.000000 8.372792 1.761039 8.931531 9.698412 4.150865 7.447655 7.259044 5.627895 8.537000 10.077527 8.594755 10.250356 7.266281 10.086330 7.046463 6.440218 6.005049 5.275080 5.002627 6.533883 6.170801 2.767279 2.403184 2.408313 1.392500 1.390616 0.000000 5.793035 12.387312 2.055128 2.809942 8.169225 4.887519 5.010855 6.878294 2.980924 1.095458 3.826666 2.171063 4.202535 2.159927 5.356080 4.632435 6.567285 5.983061 6.826816 6.101594 6.245454 8.930869 10.125077 8.780780 11.080370 9.866255 10.952184 0.000000 2.854560 10.309350 3.316892 2.469790 6.479013 2.067745 3.313853 3.938431 2.154460 4.210174 1.088899 3.856926 2.939727 5.554537 3.180737 4.090611 4.408744 5.106580 5.220148 2.673286 4.148273 7.070141 8.459548 6.568226 9.297710 7.619076 8.917096 4.488572 0.000000 4.416347 10.729372 2.504093 2.743671 7.305690 2.082392 2.660473 4.255641 2.154314 3.472705 1.088341 3.751448 3.442020 4.817975 4.277921 4.217131 5.507868 5.454861 5.988737 3.322915 3.873748 7.782721 9.142877 7.195250 9.897288 8.132900 9.436344 3.448375 1.782659 0.000000 4.651749 12.911685 3.236573 2.046869 7.877151 5.573861 6.201596 7.528202 3.182681 2.212857 4.271259 1.089146 4.093945 3.175760 4.717923 4.975474 5.951561 6.159459 6.577334 6.490202 7.310531 8.917126 10.104819 9.006228 11.247076 10.271663 11.311411 2.408415 4.421184 4.305328 0.000000 3.970892 11.507031 2.868712 2.081200 6.271380 5.166972 5.754255 6.782209 2.698851 2.185541 4.163223 1.097830 2.934118 2.660671 3.528797 3.628088 4.556345 4.636256 5.031197 5.874070 6.657415 7.368103 8.481762 7.620685 9.671318 8.925546 9.857795 3.053026 4.420189 4.562483 1.788398 0.000000 6.856479 11.463952 2.695377 4.390627 7.569658 5.655026 5.347349 7.121489 3.991313 2.156449 5.113348 3.508142 4.500656 1.091632 5.805226 4.165893 6.640889 5.251698 6.403519 6.718582 6.313541 8.215231 9.197774 8.218958 10.092859 9.207139 10.086309 2.493910 5.996829 5.000844 4.106180 3.701494 0.000000 6.707502 12.565211 3.382766 4.169365 7.998992 6.508211 6.526453 8.146247 4.327673 2.156501 5.657783 2.875656 4.852849 1.094280 5.931339 4.857606 6.831880 5.914443 6.826836 7.521055 7.545059 8.881971 9.856942 9.075842 10.910894 10.208943 11.060513 2.504188 6.314889 5.611130 3.132077 2.908454 1.770899 0.000000 5.764958 10.840747 2.705501 3.780474 6.284058 5.516042 5.515422 6.842848 3.504343 2.158419 4.944940 2.804758 3.538994 1.092694 4.636726 3.251756 5.341919 4.185231 5.154261 6.340291 6.335755 7.130629 8.085134 7.369987 9.135796 8.507274 9.314298 3.068404 5.653450 5.184626 3.578022 2.479362 1.774226 1.777416 0.000000 4.902703 8.358032 2.297826 3.857699 4.553057 3.428773 3.219664 4.207477 2.670510 3.269711 3.586573 3.906289 2.130975 3.288203 3.364117 1.080930 3.853243 2.142939 3.377805 4.009587 3.710281 5.034603 6.152941 4.904916 7.009615 5.941728 6.906536 4.141692 4.434214 4.106857 4.978851 3.799904 3.340635 4.346057 2.801634 0.000000 2.803090 7.848736 5.839601 5.136821 2.583806 5.052357 5.933472 4.934956 4.742859 6.535697 5.196537 5.820442 3.420082 7.027875 2.158674 3.853877 1.081417 3.391300 2.141222 4.373720 5.816340 3.633850 4.738017 4.037242 5.905218 5.361140 6.155829 7.474355 4.966639 6.277315 6.627563 5.294963 7.667927 7.746572 6.310351 4.934393 0.000000 5.620839 6.382964 4.720779 5.766559 2.661656 4.860488 4.696526 4.519748 4.674740 5.579556 5.428738 5.882300 3.420724 5.343804 3.860848 2.155068 3.393075 1.082603 2.147203 4.745587 4.464148 2.896576 3.786647 3.157128 4.676007 4.178249 4.827848 6.547877 6.035172 6.193831 6.956395 5.417400 5.434276 6.269079 4.506313 2.486222 4.279406 0.000000 3.192145 8.071051 4.781957 4.488062 5.025237 2.139088 3.240066 2.148394 3.668127 5.985454 2.846140 5.735761 3.322056 6.994415 3.008156 3.998654 3.470701 4.361507 4.104215 1.079054 3.154834 5.269380 6.632845 4.527829 7.283680 5.439028 6.761843 6.526693 2.580790 3.757724 6.530635 5.920333 7.326027 7.919132 6.756160 4.635498 3.820849 5.191447 0.000000 6.709909 6.780586 5.054041 6.449248 6.094046 3.132299 2.100253 2.154880 5.071034 6.472602 4.469290 7.177327 4.890371 6.952485 5.592703 4.373818 5.826273 4.649328 5.370757 3.137237 1.079193 5.666379 6.738902 4.546060 6.875973 4.744280 5.977212 6.869917 5.197829 4.746685 8.138014 7.444877 6.648152 8.039780 6.813312 4.159866 6.612575 4.676283 4.167063 0.000000 7.548553 4.888574 8.597444 8.993646 2.551765 8.048543 8.163570 6.940204 8.147826 9.366337 8.741311 9.239973 6.636796 9.143245 6.191520 5.869843 4.898492 4.489022 3.866226 7.319378 7.499987 2.140900 1.082882 3.396536 2.158650 3.872420 3.393349 10.407143 8.980509 9.705586 10.224000 8.529882 9.402190 9.911123 8.156899 6.543542 4.897712 4.146629 7.316777 7.638886 0.000000 5.223177 4.871162 5.943033 6.470896 2.725921 4.202549 4.332687 2.676162 5.326177 7.163157 5.271959 7.215270 4.152909 7.514029 3.944175 3.667541 3.244517 2.898380 2.610418 3.264404 3.472199 2.167900 3.412481 1.083023 3.881092 2.140746 3.384305 7.987267 5.536194 6.177295 8.244327 6.983276 7.658286 8.521317 6.887490 4.319367 3.663585 3.106975 3.480678 3.810089 4.298714 0.000000 9.363205 2.865357 10.098134 10.774627 4.510955 9.077602 8.956512 7.484948 9.734307 11.061407 10.060034 11.140093 8.320037 10.859495 8.001553 7.431944 6.779392 6.094491 5.700069 8.227183 8.002752 3.393587 2.152432 3.880492 1.082336 3.399626 2.150353 12.029527 10.364765 10.956396 12.179925 10.561572 10.927366 11.727434 9.950887 7.941898 6.805319 5.540990 8.357550 7.857366 2.497738 4.963355 0.000000 7.582255 2.871847 7.932091 8.747638 4.583036 5.917859 5.669281 3.861015 7.502301 9.239471 7.225678 9.494985 6.481344 9.497614 6.389631 5.819819 5.667637 5.008300 4.903476 4.956102 4.442287 3.388176 3.872065 2.147283 3.401874 1.082358 2.151708 9.980380 7.551758 7.975934 10.539581 9.322613 9.440364 10.547283 8.908312 6.209576 5.947654 4.785067 5.309601 4.225049 4.954758 2.457988 4.292646 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219891 0.0880761 0.0837307 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= 1.08D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 8.45D-07 NBFU= 1216 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= 1364 1363 1363 1363 1364 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94824157494 -2045.03348051722 -0.085238942279 -2045.03318358717 0.000296930053 -2045.03408620272 -0.000902615552 -2045.03413059342 -0.000044390702 -2045.03414513991 -0.000014546495 -2045.03414674088 -0.000001600969 -2045.03414683997 -0.000000099084 -2045.03414686192 -0.000000021949 -2045.03414686297 -0.000000001053 -2045.03414686307 -0.000000000097 -2045.03414686314 -0.000000000076 -2045.03414686 12 2.037835582878e+03 -1.042342619424e+04 3.532957201285e+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. PT33960.300S Mon Jul 5 22:30:52 2021 GINC-CIBELES03 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0341469 RMSD=6.225e-09 Dipole=1.5300581,-1.2775832,0.0156494 Quadrupole=0.7425087,1.8994485,-2.6419572,0.6738006,2.9779051,-4.299081 PG=C01 [X(C19H17Cl2N3O3)] 0 2.4665932081 0.2308387747 -2.7847946806 0 -6.7881131172 1.5714534357 0.712614373 0 3.3111789375 -0.5572016012 1.6512378935 0 4.2235881576 -0.485228655 -0.4171190668 0 -2.1423876115 -1.3539028362 -1.479780812 0 1.9004831384 2.099184453 0.733773301 0 1.4656077065 2.1068783544 2.0215610782 0 -0.1826232653 2.7838653457 0.6225965981 0 3.1107118614 -0.0517178988 0.339697482 0 4.2968382331 -1.6132874176 1.606980902 0 3.166614599 1.4962945686 0.3633869128 0 4.5567529103 -1.7705303669 0.1038991532 0 1.7632209684 -0.5420602033 -0.2137964281 0 3.7777987844 -2.8566119094 2.305150962 0 1.3759849323 -0.4062500429 -1.5522169369 0 0.7923785785 -0.9893581935 0.6907504888 0 0.0794363796 -0.6921711943 -1.9720977361 0 -0.5068592453 -1.2737480433 0.2976735855 0 -0.8615825855 -1.1025554171 -1.0373134764 0 0.8966384002 2.4964692249 -0.0818110493 0 0.2197948664 2.530926375 1.9018857459 0 -3.185843749 -0.6365379039 -0.9164982093 0 -4.4460769057 -1.2265172525 -0.9829910406 0 -3.0206372788 0.6322463427 -0.3609268079 0 -5.5545380886 -0.5481224603 -0.4870544773 0 -4.1313777017 1.3074842836 0.1405443067 0 -5.3876886776 0.7148398987 0.0752117413 0 5.1951226452 -1.2385108185 2.1096296332 0 3.4291888605 1.8431599184 -0.6348312824 0 3.9327341616 1.7990053605 1.0746619152 0 5.5958642953 -1.9796682592 -0.1465958192 0 3.9080497336 -2.5406686661 -0.3334822989 0 3.5440934277 -2.6378547054 3.3487925111 0 4.533648061 -3.6475728445 2.2823335131 0 2.8727354204 -3.2219813625 1.8138815976 0 1.074012615 -1.0756253823 1.7307742293 0 -0.2130659012 -0.5617820176 -3.0050076113 0 -1.2514084382 -1.5899339031 1.0171889656 0 1.0026104619 2.551989987 -1.1542122179 0 -0.4181821874 2.6681137693 2.7614334352 0 -4.5454056985 -2.2105731159 -1.423900935 0 -2.0478390086 1.1052687789 -0.3075266243 0 -6.5382503928 -0.9972574817 -0.5322004671 0 -4.0119779753 2.2930612053 0.5716839552