Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization difenoconazole_RR CONF75 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-2508506/Gau-18756.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508506/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF75/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 CONF75 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 1.7324 1.7265 1.3975 1.4204 1.3957 1.4075 1.3576 1.3654 1.3366 1.4355 1.3422 1.3098 1.3076 1.3509 1.5339 1.5263 1.5235 1.5113 1.0966 1.0886 1.0895 1.0895 1.0986 1.3937 1.3926 1.0892 1.091 1.091 1.3869 1.3818 1.0804 1.3874 1.0816 1.3865 1.0815 1.0786 1.0787 1.3859 1.3889 1.3856 1.0818 1.3845 1.0824 1.3852 1.081 1.3866 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 109.9903 106.7542 120.4893 121.5599 109.629 128.6217 102.6409 102.5466 106.7654 108.86 109.9041 108.9506 111.7535 110.4972 102.2573 110.7709 108.6665 114.5658 110.3707 109.8719 111.5034 108.0517 109.4041 109.4132 110.2998 108.0785 102.8767 108.8524 111.3838 113.639 111.3323 108.6693 123.401 119.8175 116.7701 111.1644 110.225 111.2251 107.5153 108.4023 108.1797 121.8639 116.0718 122.0609 122.3533 118.8275 118.8163 119.4282 119.493 121.0774 119.4277 120.6721 119.9001 122.8542 117.1504 119.9455 110.226 123.0936 126.6796 114.9541 121.7522 123.2917 117.7239 121.889 120.3125 119.9425 119.7352 120.3203 119.734 120.6065 119.6589 119.6716 120.0667 120.2605 119.8291 119.984 120.1848 119.7931 119.7004 120.5063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -7.847 -125.3194 113.5346 -12.6674 -135.1749 104.0369 27.1482 144.5608 -93.0527 -34.1904 -155.0335 85.1675 31.0246 -151.5499 -133.2956 49.8388 175.9345 0.5293 -94.1408 26.1338 143.5753 80.3172 -159.4082 -41.9667 -0.6262 179.6749 -175.614 4.6871 -0.2811 179.2212 0.417 -179.8975 -0.0791 -179.5729 58.7822 -60.6885 -179.4508 -57.2948 -176.7656 64.4722 179.5645 60.0937 -58.6686 -166.3092 14.9549 -47.9642 133.2999 73.5329 -105.203 28.1928 145.7018 -91.2008 148.0826 -94.4084 28.6889 -87.2776 30.2314 153.3287 -60.737 -179.8527 60.1616 -175.7632 65.1211 -54.8646 59.3337 -59.7819 -179.7676 -0.4934 -179.8014 178.2782 -1.0298 -179.9006 -0.5352 1.2814 -179.3532 -179.3151 0.264 0.0306 179.6097 -0.5236 179.5985 -179.8891 0.233 178.1324 0.7763 -1.4398 -178.796 -178.0425 -0.5384 1.8364 179.3405 -176.6843 2.8041 0.233 179.7214 177.1148 -2.5796 0.3288 -179.3656 -0.6598 179.7449 179.8548 0.2595 -0.4593 -179.932 179.2381 -0.2346 -179.6529 0.5304 -0.0584 -179.875 -179.7862 0.0307 -0.3146 179.5023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2706.5212579055 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= 1.42D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.27D-07 NBFU= 709 Berny optimization. local minimum Step number 22 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00341 0.00365 0.00465 0.00657 0.00831 0.00963 0.01539 0.01710 0.02196 0.02236 0.02252 0.02254 0.02259 0.02260 0.02265 0.02266 0.02274 0.02277 0.02278 0.02279 0.02282 0.02283 0.02285 0.02301 0.02572 0.02599 0.02653 0.03528 0.04076 0.04341 0.04533 0.05165 0.05300 0.05446 0.05703 0.05786 0.05844 0.05947 0.06613 0.08367 0.09211 0.09542 0.10486 0.10963 0.11125 0.12590 0.14932 0.15509 0.15826 0.15934 0.15970 0.15994 0.15998 0.16000 0.16001 0.16004 0.16019 0.16031 0.16050 0.16455 0.20525 0.20570 0.20989 0.22013 0.22504 0.23088 0.23493 0.23584 0.24029 0.24161 0.24662 0.24943 0.25001 0.25397 0.26568 0.27628 0.28752 0.30231 0.31039 0.31877 0.32468 0.33140 0.33770 0.34227 0.34700 0.34751 0.34845 0.34912 0.34976 0.35040 0.35564 0.35721 0.35786 0.35824 0.35862 0.35872 0.35915 0.36043 0.36171 0.36563 0.37617 0.38963 0.39579 0.40223 0.40993 0.42009 0.43495 0.43589 0.44097 0.45400 0.47290 0.47697 0.47855 0.48038 0.48138 0.48312 0.48426 0.50208 0.51452 0.52789 0.54713 0.54833 0.56817 0.62117 0.66683 -1.97270638e-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 3.33485 3.32236 2.67752 2.72337 2.69355 2.70010 2.59828 2.61709 2.56935 2.73910 2.55610 2.49869 2.49589 2.57725 2.92040 2.89317 2.88043 2.86096 2.07114 2.05681 2.05719 2.05982 2.07412 2.64666 2.64716 2.06261 2.06652 2.06510 2.63222 2.62139 2.04320 2.63149 2.04249 2.63165 2.04571 2.03723 2.03956 2.62717 2.63383 2.63267 2.04613 2.62888 2.04656 2.62919 2.04511 2.63265 2.04521 1.90408 1.87813 2.09660 2.12249 1.91072 2.24406 1.78872 1.79224 1.86336 1.90940 1.90875 1.89065 1.95530 1.93465 1.76674 1.90826 1.89773 2.02649 1.92316 1.93163 1.94543 1.88125 1.90568 1.90086 1.91744 1.91268 1.79499 1.88564 1.92932 1.98909 1.94085 1.91953 2.16002 2.08310 2.03992 1.92460 1.92238 1.92918 1.88874 1.89710 1.90106 2.13436 2.01940 2.12942 2.13378 2.05904 2.09028 2.08210 2.09206 2.10902 2.08239 2.11915 2.08164 2.14653 2.03709 2.09856 1.92586 2.13891 2.21833 2.00719 2.12366 2.15228 2.05639 2.11626 2.10861 2.08947 2.08098 2.11272 2.08765 2.09141 2.10412 2.08301 2.10387 2.09630 2.08430 2.10333 2.09552 2.08596 2.08395 2.11328 0.15723 -1.88507 2.27615 -0.47032 -2.61768 1.55478 0.25518 2.30985 -1.83395 -0.53732 -2.64613 1.53594 0.42803 -2.76162 -2.20709 1.00083 3.04329 0.00898 -1.68120 0.40386 2.48039 1.33091 -2.86722 -0.79069 -0.00924 3.11928 -3.03393 0.09459 -0.00614 3.12541 0.00506 -3.12272 0.00086 -3.13051 1.02626 -1.04713 3.14102 -0.99875 -3.07214 1.11601 3.13252 1.05913 -1.03591 -2.94405 0.21674 -0.88171 2.27908 1.23249 -1.88991 0.60485 2.64123 -1.46033 2.66856 -1.57824 0.60338 -1.40141 0.63497 2.81660 -1.06869 3.13109 1.02945 -3.05291 1.14686 -0.95477 1.02130 -1.06211 3.11944 -0.00052 -3.13967 3.12231 -0.01684 3.14129 -0.01474 0.01760 -3.13844 -3.13702 0.00313 0.00229 -3.14076 -0.00372 3.13560 -3.13062 0.00870 3.10431 0.01241 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-0.00029 0.00011 0.00013 0.00011 0.00009 0.00010 0.00009 0.00012 0.00013 0.00012 0.00004 0.00007 -0.00000 0.00003 -0.00005 -0.00005 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00005 -0.00002 0.00004 -0.00004 -0.00005 0.00004 0.00003 0.00005 0.00006 -0.00004 -0.00003 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 3.33489 3.32241 2.67750 2.72333 2.69351 2.70014 2.59827 2.61708 2.56934 2.73909 2.55608 2.49869 2.49590 2.57723 2.92042 2.89317 2.88042 2.86098 2.07114 2.05680 2.05719 2.05982 2.07411 2.64665 2.64718 2.06261 2.06652 2.06510 2.63222 2.62138 2.04320 2.63148 2.04249 2.63165 2.04571 2.03723 2.03956 2.62718 2.63381 2.63267 2.04613 2.62889 2.04656 2.62919 2.04511 2.63263 2.04521 1.90411 1.87821 2.09650 2.12246 1.91071 2.24410 1.78874 1.79225 1.86336 1.90939 1.90872 1.89069 1.95535 1.93460 1.76678 1.90825 1.89776 2.02647 1.92318 1.93160 1.94543 1.88122 1.90573 1.90086 1.91744 1.91265 1.79502 1.88562 1.92930 1.98906 1.94091 1.91951 2.16007 2.08307 2.03990 1.92458 1.92239 1.92919 1.88874 1.89711 1.90106 2.13437 2.01936 2.12945 2.13378 2.05906 2.09026 2.08208 2.09207 2.10904 2.08239 2.11915 2.08164 2.14650 2.03711 2.09857 1.92585 2.13892 2.21832 2.00717 2.12367 2.15230 2.05640 2.11623 2.10862 2.08947 2.08097 2.11273 2.08764 2.09142 2.10412 2.08299 2.10388 2.09631 2.08429 2.10333 2.09554 2.08594 2.08394 2.11330 0.15745 -1.88489 2.27641 -0.47034 -2.61768 1.55481 0.25483 2.30951 -1.83429 -0.53698 -2.64576 1.53635 0.42778 -2.76182 -2.20695 1.00088 3.04344 0.00905 -1.68146 0.40359 2.48010 1.33073 -2.86741 -0.79090 -0.00921 3.11924 -3.03397 0.09449 -0.00630 3.12544 0.00494 -3.12277 0.00104 -3.13052 1.02644 -1.04692 3.14125 -0.99859 -3.07195 1.11622 3.13263 1.05927 -1.03575 -2.94407 0.21677 -0.88171 2.27912 1.23253 -1.88982 0.60464 2.64101 -1.46056 2.66835 -1.57846 0.60315 -1.40168 0.63469 2.81631 -1.06857 3.13121 1.02957 -3.05282 1.14697 -0.95468 1.02142 -1.06198 3.11956 -0.00048 -3.13960 3.12231 -0.01681 3.14124 -0.01480 0.01758 -3.13846 -3.13700 0.00316 0.00228 -3.14075 -0.00374 3.13558 -3.13064 0.00868 3.10433 0.01237 -0.03581 -3.12777 -3.10666 -0.01167 0.03715 3.13214 -3.07827 0.05921 -0.00261 3.13486 3.08331 -0.06116 0.00993 -3.13454 -0.00579 3.14042 3.14000 0.00303 -0.00871 3.14156 3.13578 0.00287 -3.13567 0.00697 0.00132 -3.13922 -3.14022 0.00032 -0.00727 3.13327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.001429 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.562542e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.7647 1.7581 1.4169 1.4411 1.4254 1.4288 1.3749 1.3849 1.3596 1.4495 1.3526 1.3222 1.3208 1.3638 1.5454 1.531 1.5243 1.514 1.096 1.0884 1.0886 1.09 1.0976 1.4006 1.4008 1.0915 1.0936 1.0928 1.3929 1.3872 1.0812 1.3925 1.0808 1.3926 1.0825 1.0781 1.0793 1.3902 1.3938 1.3932 1.0828 1.3911 1.083 1.3913 1.0822 1.3931 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 109.096 107.609 120.1265 121.6099 109.4761 128.5749 102.4861 102.6876 106.7628 109.4004 109.3632 108.3264 112.0305 110.8471 101.227 109.3352 108.7321 116.1096 110.1889 110.6745 111.4652 107.7877 109.1875 108.9112 109.8612 109.5884 102.8454 108.039 110.5419 113.9666 111.2026 109.9809 123.7601 119.3527 116.8786 110.2716 110.1445 110.5338 108.2168 108.6961 108.9226 122.2897 115.7031 122.0071 122.2565 117.9744 119.764 119.2956 119.8663 120.838 119.3123 121.4185 119.2691 122.9872 116.7166 120.2388 110.3437 122.5507 127.1008 115.0037 121.6769 123.3168 117.8222 121.2526 120.8142 119.7181 119.2314 121.0501 119.6136 119.8288 120.5574 119.3475 120.5429 120.1091 119.4215 120.5119 120.0647 119.5166 119.4016 121.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9.0084 -108.0068 130.4138 -26.9476 -149.982 89.0823 14.6206 132.3446 -105.0773 -30.7864 -151.6123 88.0026 24.5245 -158.2291 -126.4567 57.3435 174.3676 0.5144 -96.3255 23.1397 142.116 76.2555 -164.2794 -45.303 -0.5296 178.7214 -173.8313 5.4197 -0.3521 179.0729 0.2897 -178.9186 0.0493 -179.3651 58.8004 -59.9961 179.967 -57.2242 -176.0207 63.9424 179.4804 60.6839 -59.353 -168.6816 12.4184 -50.5182 130.5818 70.6163 -108.2837 34.6554 151.3314 -83.6707 152.8973 -90.4266 34.5712 -80.2948 36.3813 161.3791 -61.2312 179.3981 58.9834 -174.9189 65.7104 -54.7043 58.5161 -60.8546 178.7306 -0.0296 -179.8897 178.8955 -0.9647 179.9829 -0.8447 1.0082 -179.8194 -179.7378 0.1791 0.1309 -179.9521 -0.213 179.6564 -179.371 0.4983 177.8636 0.7108 -2.0525 -179.2053 -177.9982 -0.6717 2.1296 179.4561 -176.3693 3.3954 -0.152 179.6127 176.6577 -3.5076 0.5712 -179.5941 -0.3309 179.934 179.9087 0.1736 -0.4997 179.9981 179.6667 0.1645 -179.6611 0.4001 0.0752 -179.8636 -179.9214 0.0175 -0.4169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0514884382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.134776 0.000000 4.515927 11.167315 0.000000 2.965695 10.314667 2.241929 0.000000 5.060640 5.853270 6.263985 6.375969 0.000000 4.462744 12.329100 2.830415 2.817448 7.800597 0.000000 5.720361 13.400249 3.115767 3.833311 8.545729 1.336612 0.000000 6.002088 14.061116 4.429294 4.084810 9.860868 2.173730 2.243581 0.000000 3.154602 10.286148 1.397521 1.395681 5.689378 2.455145 3.293041 4.298400 0.000000 5.076274 11.596085 1.420377 2.292979 7.094064 3.501821 3.759410 4.499737 2.308188 0.000000 3.424204 11.023015 2.385770 2.385653 6.392077 1.435473 2.419822 3.570042 1.533921 3.433429 0.000000 4.099618 10.670571 2.292899 1.407459 6.784975 3.752014 4.457715 4.686774 2.249753 1.523512 3.520654 0.000000 2.737286 8.930971 2.394754 2.419982 4.164572 3.791802 4.615204 5.760692 1.526254 3.338247 2.514345 3.103587 0.000000 6.155909 11.771947 2.413299 3.612747 7.221832 4.918468 4.982672 5.881563 3.504128 1.511299 4.741864 2.553346 4.102142 0.000000 1.732422 7.815240 3.704042 2.985702 3.658324 4.554845 5.586463 6.444005 2.571701 4.483257 3.237677 3.847545 1.393662 5.281183 0.000000 3.998102 8.950218 2.716436 3.574074 3.608693 4.697353 5.229236 6.711803 2.526362 3.719127 3.468334 3.881257 1.392598 4.016979 2.372752 0.000000 2.652655 6.616153 4.813166 4.315146 2.410748 5.868408 6.836718 7.812206 3.849836 5.604103 4.493857 5.007127 2.432622 6.162488 1.386864 2.758005 0.000000 4.491291 7.942406 4.088881 4.742355 2.341644 5.978709 6.542147 8.033930 3.816467 5.001294 4.663358 5.028332 2.430708 5.101497 2.760994 1.381828 2.401618 0.000000 3.956140 6.691522 4.962824 5.039281 1.357599 6.477335 7.248832 8.518381 4.334176 5.814350 5.083694 5.501562 2.808469 6.079076 2.395654 2.390488 1.387426 1.386486 0.000000 4.700655 12.779104 3.737246 3.035222 8.693101 1.342223 2.189389 1.307648 3.266988 3.990030 2.503473 3.921438 4.648874 5.477725 5.205598 5.724094 6.573134 6.992912 7.357560 0.000000 6.459199 14.353736 4.048975 4.410534 9.715417 2.066020 1.309828 1.350912 4.233274 4.314943 3.447735 4.914551 5.671448 5.553079 6.567940 6.388495 7.882695 7.729062 8.393421 2.074223 0.000000 5.323383 4.489637 7.245949 7.010482 1.365448 8.673594 9.540240 10.655624 6.541933 7.948449 7.275255 7.417042 5.035048 8.101533 4.237097 4.719124 2.872236 3.557827 2.364023 9.433610 10.649574 0.000000 6.175173 3.985129 8.423312 8.162339 2.354928 9.631585 10.508230 11.642029 7.652415 9.213557 8.211153 8.682982 6.151326 9.424625 5.262655 5.862748 3.878321 4.675034 3.482293 10.398417 11.638532 1.385854 0.000000 5.276116 3.985384 7.341792 6.849683 2.407766 8.886130 9.823336 10.727951 6.637692 7.811688 7.561983 7.096580 5.219797 7.905784 4.373293 5.059691 3.168056 4.075963 2.958502 9.506264 10.840164 1.388930 2.406808 0.000000 6.891821 2.697501 9.534224 9.054176 3.627499 10.684702 11.638246 12.619082 8.699391 10.225543 9.288373 9.551725 7.231183 10.439714 6.218383 7.061203 4.863526 5.919666 4.674422 11.348132 12.718179 2.399458 1.385605 2.778472 0.000000 6.089404 2.697408 8.588833 7.884193 3.660084 10.010518 11.017200 11.773251 7.815321 8.978495 8.712478 8.130864 6.451356 9.089411 5.478449 6.406325 4.310998 5.456445 4.294336 10.528565 11.984943 2.398615 2.775070 1.384476 2.406586 0.000000 6.845521 1.726548 9.601079 8.922957 4.126935 10.849923 11.863915 12.672352 8.764287 10.114135 9.506387 9.299116 7.353500 10.284463 6.303089 7.286912 5.034421 6.238822 4.993773 11.400409 12.870683 2.763090 2.395631 2.397767 1.385227 1.386616 0.000000 5.702797 12.602704 2.053570 2.780103 8.111346 3.274124 3.299255 3.787501 2.919706 1.096635 3.655226 2.164910 4.200381 2.147873 5.322578 4.663306 6.529374 5.992570 6.809587 3.571895 3.575174 8.978912 10.218693 8.860234 11.235617 10.011145 11.135370 0.000000 4.094182 11.225773 2.642809 3.319739 6.227020 2.052824 2.522785 4.195741 2.155919 3.932169 1.088598 4.305383 2.745925 5.046835 3.578218 3.318421 4.635259 4.435089 4.993678 3.319361 3.754812 7.244982 8.110828 7.711524 9.281945 8.928537 9.642431 4.182040 0.000000 2.738410 10.531449 3.329075 2.686645 6.279458 2.070469 3.236005 3.953208 2.167852 4.277919 1.089522 4.027862 2.748337 5.611513 2.974786 3.890043 4.196482 4.895179 5.020318 2.738178 4.099894 7.024254 7.855907 7.318714 8.855000 8.373708 9.081278 4.541808 1.763013 0.000000 4.647626 11.264919 3.213711 2.039357 7.751112 4.155035 4.848039 4.585116 3.165609 2.199831 4.216074 1.089511 4.118450 3.130114 4.712937 4.965413 5.887956 6.089032 6.484918 3.976785 5.025987 8.288238 9.548476 7.857829 10.335737 8.791728 9.988065 2.401136 5.102330 4.641910 0.000000 4.098518 9.851848 2.825356 2.077368 6.173384 4.676592 5.410027 5.765844 2.736399 2.178480 4.187455 1.098611 3.044965 2.641711 3.635656 3.645429 4.577559 4.580210 4.977763 4.931191 5.967802 6.715171 8.030169 6.270040 8.842486 7.276527 8.504000 3.049074 4.881980 4.601518 1.777718 0.000000 6.901197 12.504991 2.697472 4.376747 7.641012 5.137114 4.925873 6.086850 4.009324 2.158467 5.043791 3.492817 4.625378 1.089188 5.919171 4.330249 6.764399 5.405811 6.538764 5.829179 5.525625 8.638098 9.925666 8.572091 11.018013 9.814135 10.962473 2.492572 5.152196 6.019198 4.070036 3.683218 0.000000 6.772740 12.248703 3.354576 4.133087 8.038469 5.592691 5.661292 6.234066 4.328507 2.148068 5.568581 2.852022 4.986791 1.090959 6.055610 5.000533 6.942882 6.027303 6.923114 5.941824 6.029013 8.819302 10.172388 8.480441 11.109973 9.582537 10.839343 2.482335 5.986030 6.392386 3.072229 2.894907 1.758340 0.000000 5.914433 10.869526 2.694834 3.778954 6.362243 5.428592 5.636596 6.648819 3.575977 2.160622 4.966986 2.789655 3.749489 1.091038 4.842422 3.452078 5.528043 4.340798 5.306972 6.075451 6.352697 7.212136 8.554217 6.986768 9.551192 8.175251 9.378509 3.064291 5.215697 5.742220 3.533608 2.459258 1.768328 1.767282 0.000000 4.868318 9.920494 2.323321 3.836471 4.464962 4.632958 4.898112 6.563902 2.699036 3.342382 3.612136 3.921702 2.134850 3.433026 3.355235 1.080420 3.838375 2.125082 3.364039 5.740472 6.060965 5.643553 6.783177 5.983435 8.011902 7.344310 8.249368 4.220118 3.332519 4.287440 4.999392 3.808652 3.516763 4.487640 2.966170 0.000000 2.750322 5.822252 5.780990 4.994428 2.690892 6.573142 7.632086 8.434088 4.708692 6.509400 5.231355 5.750763 3.402363 7.119249 2.137797 3.839353 1.081583 3.388943 2.154993 7.153788 8.622804 2.652080 3.427795 2.869898 4.206453 3.756256 4.335873 7.406272 5.437824 4.747131 6.530557 5.299966 7.777395 7.839177 6.485248 4.919743 0.000000 5.572581 8.250294 4.694747 5.653623 2.559689 6.763879 7.173761 8.814108 4.672019 5.576168 5.503976 5.792557 3.407909 5.427473 3.842535 2.145687 3.381350 1.081549 2.141755 7.846919 8.388244 3.841363 4.872147 4.451170 6.148197 5.819866 6.541925 6.559866 5.146598 5.832454 6.860532 5.309450 5.576917 6.353296 4.604986 2.454375 4.284432 0.000000 4.123144 12.223314 4.192546 2.874705 8.567463 2.132132 3.215894 2.135051 3.433942 4.351803 2.836728 3.887308 4.661830 5.858759 4.950469 5.894781 6.306591 7.077916 7.252745 1.078630 3.132164 9.167582 10.107509 9.148022 10.957160 10.070044 10.932279 4.084204 3.807661 2.714829 3.831314 4.808306 6.374527 6.258059 6.352629 6.088130 6.754407 8.016204 0.000000 7.527278 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6.945499 6.962402 5.331482 7.685537 7.489488 6.043308 5.384999 2.967959 4.125277 8.596728 11.169199 4.281262 0.000000 7.703585 2.844466 10.464031 9.990920 4.494785 11.492258 12.442672 13.440254 9.601174 11.211504 10.089642 10.551432 8.138114 11.457031 7.103928 7.968093 5.756829 6.811655 5.579525 12.163109 13.534639 3.379834 2.142305 3.859512 1.081043 3.386374 2.144009 12.207059 10.037295 9.606692 11.338557 9.874392 12.009593 12.151597 10.578789 8.912220 5.055942 6.998685 11.765463 14.507721 2.473355 4.941803 0.000000 6.394770 2.842390 8.893379 8.040753 4.542513 10.361377 11.397304 12.003020 8.141764 9.120165 9.135020 8.168446 6.878069 9.188089 5.926891 6.917001 4.915807 6.086965 5.009266 10.778144 12.291846 3.379518 3.856142 2.140446 3.385668 1.081079 2.144491 10.140344 9.454083 8.810747 8.724857 7.257669 9.984061 9.566039 8.281119 7.825285 4.384836 6.481182 10.264843 13.278890 4.937928 2.460353 4.278448 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 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2.409400 6.439540 1.449472 2.452645 3.603130 1.545411 3.312824 0.000000 4.341665 11.150576 2.292514 1.428829 7.066950 3.610671 4.335994 4.399029 2.303357 1.524257 3.491506 0.000000 2.777852 8.996652 2.406233 2.452091 4.189865 3.820278 4.672238 5.784306 1.531001 3.497431 2.533037 3.284589 0.000000 6.473726 12.635469 2.411169 3.667637 7.807505 4.641453 4.631629 5.335910 3.596438 1.513957 4.679823 2.578096 4.433553 0.000000 1.764725 7.837359 3.730732 3.038636 3.684203 4.577112 5.631168 6.481663 2.586253 4.666231 3.240504 4.091416 1.400555 5.671535 0.000000 4.046494 9.048910 2.704084 3.593162 3.629899 4.742900 5.302717 6.736945 2.531561 3.910823 3.513236 4.043125 1.400817 4.422207 2.387010 0.000000 2.680792 6.625088 4.836033 4.366871 2.431972 5.901046 6.887977 7.859616 3.867813 5.831515 4.509788 5.279637 2.443304 6.649140 1.392908 2.773058 0.000000 4.537750 8.041498 4.083015 4.770148 2.356166 6.028027 6.614818 8.069312 3.827449 5.235048 4.708500 5.237783 2.441466 5.604190 2.775489 1.387181 2.414896 0.000000 3.991133 6.749225 4.969319 5.077317 1.374949 6.518199 7.309375 8.560544 4.346949 6.060733 5.113916 5.756798 2.816749 6.611478 2.403651 2.398985 1.392527 1.392609 0.000000 4.739326 12.800402 3.732701 2.999332 8.747935 1.352629 2.214629 1.320767 3.261062 3.640110 2.524992 3.667113 4.660216 5.070217 5.230135 5.741707 6.609413 7.021618 7.391110 0.000000 6.515632 14.411645 4.093119 4.445493 9.788141 2.091490 1.322248 1.363820 4.272769 3.968534 3.485308 4.701582 5.717982 5.038537 6.615216 6.442756 7.937430 7.788082 8.449979 2.096589 0.000000 5.335790 4.522355 7.302653 7.087062 1.384904 8.714567 9.603820 10.710353 6.584197 8.290051 7.298205 7.770701 5.071036 8.789173 4.252280 4.769387 2.872648 3.608158 2.391630 9.474689 10.716209 0.000000 6.119791 4.021984 8.411229 8.185460 2.376544 9.581923 10.468987 11.619429 7.624645 9.477960 8.143656 8.984946 6.123596 10.044806 5.216919 5.858469 3.833411 4.684343 3.476084 10.365605 11.611570 1.390239 0.000000 5.339700 4.020896 7.495415 7.001592 2.421440 9.002637 9.976837 10.852868 6.762170 8.281800 7.656126 7.561013 5.330263 8.735860 4.452201 5.178987 3.214205 4.178047 3.022273 9.610533 10.991863 1.393761 2.420846 0.000000 6.820711 2.727082 9.552160 9.095757 3.655108 10.629727 11.598399 12.594716 8.687054 10.537947 9.213865 9.902459 7.218768 11.130962 6.178120 7.079819 4.823079 5.951899 4.682642 11.309915 12.691661 2.407056 1.393151 2.794864 0.000000 6.121271 2.727028 8.750350 8.038906 3.682611 10.103153 11.149300 11.883141 7.933730 9.469975 8.778683 8.623773 6.552648 9.960145 5.539870 6.523871 4.340191 5.558691 4.352025 10.613971 12.119944 2.407088 2.793418 1.391142 2.424440 0.000000 6.809004 1.758118 9.690229 9.017737 4.147401 10.855425 11.898098 12.704724 8.811223 10.521844 9.487769 9.728556 7.391226 11.080703 6.303578 7.351506 5.019034 6.303363 5.021277 11.412070 12.914291 2.764241 2.403447 2.404201 1.391310 1.393140 0.000000 5.663555 12.913958 2.071857 2.728511 8.252711 2.770412 2.812718 3.178402 2.813889 1.095999 3.316875 2.162791 4.212624 2.159845 5.334925 4.745302 6.591562 6.113842 6.915238 2.994677 3.012528 9.176258 10.310679 9.213984 11.374361 10.383675 11.394948 0.000000 4.082189 11.195168 2.661068 3.343063 6.275406 2.061435 2.535924 4.229845 2.159457 3.819942 1.088415 4.286991 2.762785 4.996492 3.571886 3.375382 4.644570 4.490527 5.025813 3.345881 3.783211 7.260492 8.025462 7.798781 9.186238 8.982473 9.605594 3.847321 0.000000 2.706398 10.474285 3.356115 2.692180 6.339966 2.079243 3.259895 3.994776 2.171754 4.173741 1.088616 4.014966 2.766594 5.591099 2.972971 3.942209 4.215346 4.951992 5.060604 2.769831 4.136572 7.038268 7.782256 7.385184 8.759130 8.400520 9.027218 4.200864 1.778822 0.000000 4.845636 11.773287 3.242328 2.047984 8.031115 3.947545 4.669605 4.189125 3.197927 2.204827 4.132534 1.090009 4.267277 3.129641 4.921255 5.117056 6.137882 6.293549 6.729222 3.620971 4.737532 8.645374 9.851206 8.339717 10.694033 9.312326 10.438302 2.429149 5.031375 4.555046 0.000000 4.484133 10.537472 2.752137 2.084898 6.583039 4.578968 5.302615 5.495923 2.800983 2.176732 4.217239 1.097576 3.299553 2.701742 4.015450 3.851202 5.002246 4.866272 5.358218 4.724298 5.757645 7.231378 8.516549 6.898261 9.394163 7.949328 9.130568 3.063947 4.922880 4.680052 1.791761 0.000000 7.127637 13.292956 2.677841 4.403247 8.165134 4.799270 4.491573 5.504747 4.047774 2.151388 4.911347 3.504586 4.882741 1.091486 6.219888 4.688521 7.164151 5.863228 7.003356 5.386248 4.942745 9.255939 10.463481 9.337847 11.624805 10.617907 11.682218 2.489449 5.019535 5.922633 4.070325 3.724639 0.000000 7.114380 13.298161 3.361756 4.181968 8.719348 5.225420 5.203032 5.512809 4.411020 2.151340 5.456613 2.886519 5.333154 1.093555 6.483077 5.428748 7.492639 6.586169 7.528455 5.406723 5.355305 9.629241 10.916717 9.460584 11.946204 10.626211 11.802774 2.503428 5.886041 6.319352 3.071599 3.003156 1.770163 0.000000 6.377558 11.906684 2.664620 3.861444 7.115129 5.278649 5.409946 6.222417 3.734396 2.155673 5.033740 2.810169 4.199653 1.092805 5.383856 3.974886 6.185687 4.988675 6.007546 5.789031 5.961029 8.077755 9.373478 7.971769 10.442214 9.199698 10.352748 3.068337 5.307772 5.873905 3.520955 2.504744 1.774895 1.779092 0.000000 4.908338 10.044090 2.276507 3.824395 4.494885 4.670774 4.971501 6.564771 2.685474 3.480859 3.656115 3.994869 2.133595 3.749856 3.363896 1.081216 3.854254 2.140661 3.380012 5.735530 6.102731 5.708972 6.795803 6.117894 8.050124 7.482379 8.335781 4.297463 3.403167 4.337422 5.078877 3.868802 3.830047 4.814189 3.341659 0.000000 2.774418 5.776547 5.810345 5.055239 2.704823 6.606668 7.680424 8.493069 4.731611 6.737857 5.244965 6.038991 3.415085 7.612551 2.146585 3.853815 1.080839 3.398969 2.156481 7.201246 8.681172 2.616311 3.360214 2.855859 4.129292 3.722319 4.267621 7.461471 5.440689 4.762687 6.799565 5.755765 8.178581 8.405850 7.154034 4.934993 0.000000 5.619619 8.361065 4.692793 5.681854 2.556145 6.827932 7.263875 8.857430 4.690611 5.823193 5.564894 5.990848 3.425025 5.953045 3.857967 2.159117 3.390009 1.082544 2.141352 7.884070 8.460543 3.889038 4.892006 4.540672 6.194219 5.918889 6.614290 6.721887 5.224583 5.904493 7.064841 5.558804 6.085855 6.946466 5.253249 2.488299 4.287027 0.000000 4.157381 12.226461 4.150886 2.779298 8.606294 2.135646 3.238970 2.150451 3.393766 4.010465 2.846959 3.605344 4.644793 5.484137 4.959378 5.880570 6.330142 7.079265 7.266913 1.078058 3.154826 9.191076 10.073394 9.219140 10.915683 10.123940 10.927015 3.554035 3.831027 2.749022 3.432396 4.586329 5.974634 5.766197 6.089710 6.044942 6.797698 8.021688 0.000000 7.585333 15.436490 4.842432 5.429896 10.673167 3.132007 2.100478 2.154498 5.217302 4.634632 4.472856 5.528201 6.648275 5.477413 7.616742 7.253320 8.916957 8.600335 9.350456 3.137765 1.079288 11.655117 12.552413 11.958753 13.666307 13.116053 13.915586 3.619429 4.630757 5.167300 5.521652 6.562383 5.216722 5.707474 6.468347 6.799621 9.693570 9.195193 4.167806 0.000000 6.440312 4.887713 8.504278 8.474144 2.581386 9.575179 10.377596 11.678751 7.756361 9.678696 8.127270 9.328902 6.271671 10.261302 5.465991 5.920946 4.140567 4.737887 3.669339 10.453044 11.572009 2.139005 1.082766 3.394127 2.160864 3.875992 3.393614 10.463559 7.873754 7.786536 10.240410 8.944260 10.579873 11.194087 9.637339 6.801747 3.794799 4.857264 10.244650 12.476717 0.000000 5.072685 4.880999 6.833331 6.334323 2.662985 8.531248 9.489894 10.299776 6.191258 7.500088 7.249095 6.744187 4.833183 7.872415 4.107749 4.679230 3.079465 3.820596 2.882876 9.095481 10.455102 2.148736 3.397901 1.082995 3.877788 2.154081 3.391440 8.471879 7.468396 7.076971 7.507699 5.999708 8.525546 8.543696 7.072817 5.558780 2.982485 4.221498 8.713664 11.407122 4.279623 0.000000 7.599519 2.862638 10.446642 10.003259 4.528689 11.388478 12.346359 13.371147 9.554004 11.480111 9.969640 10.870436 8.097612 12.108903 7.038381 7.964684 5.702752 6.830786 5.580198 12.083379 13.454871 3.392095 2.155102 3.877052 1.082226 3.402167 2.148867 12.284872 9.891966 9.467020 11.661181 10.404468 12.570724 12.946463 11.442967 8.927980 4.973252 7.037230 11.691313 14.425570 2.501602 4.959992 0.000000 6.464927 2.861015 9.122351 8.251294 4.568748 10.510163 11.594923 12.168393 8.317512 9.697357 9.252587 8.735245 7.027335 10.147628 6.029043 7.077079 4.972332 6.218515 5.086525 10.913456 12.491232 3.392749 3.875650 2.153008 3.401612 1.082279 2.150088 10.622794 9.558704 8.877582 9.334500 7.997281 10.882921 10.720775 9.369582 8.008471 4.371727 6.605323 10.358796 13.495285 4.958255 2.491230 4.290307 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4495205 0.0624951 0.0602001 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= 710 710 710 710 710 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 2679.0883884268 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 -0.0510078708 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.2797502617 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 -0.0513505913 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.7745381234 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 -0.0514769039 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2681.1242790765 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 -0.0516453724 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.1909596411 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 -0.0516880609 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.7053190890 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 -0.0519446537 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.0710298433 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 -0.0518780875 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.3491177649 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 -0.0517159051 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.4750232372 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 -0.0520675755 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.1243659401 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 -0.0519038432 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.4354520572 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 -0.0519996939 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.4350244778 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 -0.0519771594 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.4168597049 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 -0.0519583550 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.4547387489 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 -0.0519699768 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.5733971043 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 -0.0519697935 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.5981964668 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 -0.0519685111 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.6621095418 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 -0.0519698887 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8519754427 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 -0.0519739715 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8347459267 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 -0.0519717733 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8497172580 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 -0.0519698545 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8380187213 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 -0.0519686729 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= 1.56D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.20D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.32960148475 -2044.56722609856 -0.237624613816 -2044.88924412786 -0.322018029295 -2044.91849523178 -0.029251103926 -2044.93709437749 -0.018599145706 -2044.93781545453 -0.000721077046 -2044.93793548405 -0.000120029517 -2044.93794488000 -0.000009395950 -2044.93794559910 -0.000000719101 -2044.93794577978 -0.000000180682 -2044.93794578964 -0.000000009859 -2044.93794579185 -0.000000002211 -2044.93794579211 -0.000000000257 -2044.93794579211 0.000000000002 -2044.93794579192 0.000000000189 -2044.93794579187 0.000000000055 -2044.93794579 16 2.039052171158e+03 -1.022111296023e+04 3.430653073814e+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. -1.04778911e+00 9.69228681e-01 3.46421130e-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 -0.001906958 0.014694910 -0.004018130 -0.012288988 0.003053131 -0.007432878 0.005349525 -0.009857457 0.009607693 -0.000969085 0.014081651 -0.006413397 -0.000894460 -0.008902506 0.008539341 -0.012205873 0.000961636 -0.001510135 0.004221114 -0.013672294 0.012593269 0.010595598 0.009290679 -0.006052648 -0.008718963 0.000632515 0.009569303 0.007074038 -0.002354619 -0.008174276 -0.006478452 0.001366501 0.005367467 0.003251467 -0.003792581 -0.011101555 0.000023504 -0.001050749 0.000641922 0.000918822 -0.003999271 -0.001020069 -0.000652486 -0.004593914 0.001819811 0.003843795 -0.004193944 0.001702435 -0.004634041 0.002559377 -0.000429237 0.001116927 -0.004544483 0.002114845 0.006319482 0.002358532 -0.001916932 -0.011280058 0.009296855 -0.008889563 0.017543691 -0.000696009 0.003777601 -0.005969275 0.002810356 -0.003166949 -0.000897924 -0.000831132 0.005059368 0.003839428 -0.001385317 -0.003495380 -0.004136782 0.000725804 0.003678414 0.001244907 0.000133270 -0.005426194 0.005359415 -0.001415555 0.003212328 -0.000329598 0.001169901 0.001143522 0.000644849 -0.001614182 -0.000658366 0.000041064 -0.000047337 -0.001725899 0.000215717 0.001117610 0.000280046 -0.001206449 -0.000305656 0.001285156 0.000851798 -0.000107012 0.001984993 0.001031981 0.000511064 -0.002132695 -0.001742093 0.000201591 0.000647031 0.001801230 0.000901622 -0.000487675 -0.000266453 -0.000910845 -0.000066141 -0.001448230 -0.000697910 0.000107957 -0.000588805 -0.000950948 -0.000069531 0.000593253 -0.000142198 0.000264860 0.001315773 -0.000225952 0.000788966 0.001118372 0.000035180 0.001056789 -0.001169402 0.000253484 0.000035095 -0.000531380 0.000136201 -0.001090560 0.017543691 0.005061002 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94357048220 -2044.94357999431 -0.000009512111 -2044.94357999902 -0.000000004709 -2044.94358009534 -0.000000096318 -2044.94358009904 -0.000000003703 -2044.94358010027 -0.000000001223 -2044.94358010054 -0.000000000273 -2044.94358010037 0.000000000173 -2044.94358010062 -0.000000000254 -2044.94358010 9 2.038244207701e+03 -1.017524556182e+04 3.408271723971e+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) PT239598.500S Mon Jul 5 13:01:35 2021 -7.57991345e-01 9.63542458e-01 3.94294111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9435801 6.151E-9 4.55E-6 -8.7363399,0.3264578,8.4098821,-11.2360245,-11.0638474,1.5733044 C01[X(C19H17Cl2N3O3)] -0.4978582 -1.0890849 -0.4737764 -0.000003658 0.000006144 0.000000105 -0.000004208 0.000002822 -0.000000572 -0.000008800 0.000012143 -0.000007369 -0.000002401 -0.000005027 0.000003662 0.000002720 -0.000000077 0.000000124 -0.000009026 0.000004719 -0.000004867 0.000002147 -0.000007582 -0.000008661 0.000005984 -0.000011817 -0.000005727 0.000013042 -0.000008557 -0.000004327 -0.000003885 -0.000001829 0.000006441 0.000000203 0.000001144 0.000005185 0.000002727 -0.000001631 -0.000000596 -0.000005594 0.000012139 -0.000001452 -0.000000856 0.000000389 -0.000001890 0.000006175 -0.000010347 0.000002121 -0.000001303 -0.000004749 0.000001344 -0.000008034 -0.000007005 0.000002158 0.000006334 0.000000224 -0.000002127 -0.000005438 0.000002978 -0.000002593 -0.000005455 0.000000493 0.000003841 0.000004888 0.000010365 0.000015817 0.000003348 0.000001638 -0.000004671 -0.000004508 0.000002986 -0.000000532 0.000007267 0.000001032 0.000007596 -0.000000212 -0.000000277 0.000003874 -0.000007794 0.000003907 -0.000000640 0.000009439 -0.000002196 -0.000000795 0.000002453 -0.000000427 0.000000050 0.000002438 -0.000003109 -0.000000023 -0.000001191 -0.000001626 0.000006207 0.000000587 0.000001218 -0.000000490 0.000000048 0.000002719 -0.000003222 0.000000217 0.000000175 -0.000001923 -0.000000216 0.000000764 -0.000002243 -0.000000462 0.000000310 -0.000001967 0.000000237 -0.000002190 -0.000001301 -0.000001574 0.000000793 -0.000000979 0.000000450 -0.000001099 -0.000001726 0.000001026 0.000000317 0.000002148 0.000001201 -0.000001688 0.000000119 0.000000576 -0.000001114 0.000000203 0.000000090 0.000001445 -0.000001359 0.000000350 -0.000000248 0.000000670 0.000000668 0.000001733 0.000000385 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-DEPAZ01 PAULAPLA Optimization difenoconazole_RR CONF75 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 CONF75 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/CONF75/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 1.7647 1.7581 1.4169 1.4411 1.4254 1.4288 1.3749 1.3849 1.3596 1.4495 1.3526 1.3222 1.3208 1.3638 1.5454 1.531 1.5243 1.514 1.096 1.0884 1.0886 1.09 1.0976 1.4006 1.4008 1.0915 1.0936 1.0928 1.3929 1.3872 1.0812 1.3925 1.0808 1.3926 1.0825 1.0781 1.0793 1.3902 1.3938 1.3932 1.0828 1.3911 1.083 1.3913 1.0822 1.3931 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.096 107.609 120.1265 121.6099 109.4761 128.5749 102.4861 102.6876 106.7628 109.4004 109.3632 108.3264 112.0305 110.8471 101.227 109.3352 108.7321 116.1096 110.1889 110.6745 111.4652 107.7877 109.1875 108.9112 109.8612 109.5884 102.8454 108.039 110.5419 113.9666 111.2026 109.9809 123.7601 119.3527 116.8786 110.2716 110.1445 110.5338 108.2168 108.6961 108.9226 122.2897 115.7031 122.0071 122.2565 117.9744 119.764 119.2956 119.8663 120.838 119.3123 121.4185 119.2691 122.9872 116.7166 120.2388 110.3437 122.5507 127.1008 115.0037 121.6769 123.3168 117.8222 121.2526 120.8142 119.7181 119.2314 121.0501 119.6136 119.8288 120.5574 119.3475 120.5429 120.1091 119.4215 120.5119 120.0647 119.5166 119.4016 121.0818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9.0084 -108.0068 130.4138 -26.9476 -149.982 89.0823 14.6206 132.3446 -105.0773 -30.7864 -151.6123 88.0026 24.5245 -158.2291 -126.4567 57.3435 174.3676 0.5144 -96.3255 23.1397 142.116 76.2555 -164.2794 -45.303 -0.5296 178.7214 -173.8313 5.4197 -0.3521 179.0729 0.2897 -178.9186 0.0493 -179.3651 58.8004 -59.9961 179.967 -57.2242 -176.0207 63.9424 179.4804 60.6839 -59.353 -168.6816 12.4184 -50.5182 130.5818 70.6163 -108.2837 34.6554 151.3314 -83.6707 152.8973 -90.4266 34.5712 -80.2948 36.3813 161.3791 -61.2312 179.3981 58.9834 -174.9189 65.7104 -54.7043 58.5161 -60.8546 178.7306 -0.0296 -179.8897 178.8955 -0.9647 179.9829 -0.8447 1.0082 -179.8194 -179.7378 0.1791 0.1309 -179.9521 -0.213 179.6564 -179.371 0.4983 177.8636 0.7108 -2.0525 -179.2053 -177.9982 -0.6717 2.1296 179.4561 -176.3693 3.3954 -0.152 179.6127 176.6577 -3.5076 0.5712 -179.5941 -0.3309 179.934 179.9087 0.1736 -0.4997 179.9981 179.6667 0.1645 -179.6611 0.4001 0.0752 -179.8636 -179.9214 0.0175 -0.4169 179.5219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00244 0.00329 0.00390 0.00544 0.00643 0.00791 0.00835 0.01259 0.01285 0.01687 0.01738 0.01788 0.01811 0.01837 0.02088 0.02150 0.02299 0.02324 0.02430 0.02493 0.02606 0.02712 0.02765 0.02936 0.02950 0.03097 0.03491 0.03671 0.03767 0.04217 0.04270 0.04471 0.04545 0.04720 0.05134 0.05223 0.05787 0.05914 0.07201 0.07252 0.08243 0.09046 0.09384 0.10006 0.10295 0.10792 0.10827 0.10936 0.11237 0.11537 0.11553 0.11568 0.11592 0.11754 0.12198 0.12319 0.12526 0.14920 0.15149 0.15761 0.15987 0.16153 0.17501 0.17633 0.17804 0.18262 0.19355 0.19534 0.19724 0.20888 0.20919 0.21474 0.21806 0.21936 0.23362 0.24000 0.24613 0.24831 0.25230 0.25506 0.25846 0.28190 0.29047 0.29872 0.30122 0.30829 0.31003 0.31692 0.32530 0.33404 0.33497 0.33687 0.34036 0.34366 0.34386 0.34449 0.34917 0.35151 0.35860 0.35975 0.36113 0.36209 0.36250 0.36422 0.36593 0.36781 0.37025 0.37251 0.38469 0.39203 0.41001 0.41204 0.41231 0.43105 0.44806 0.45779 0.45914 0.46425 0.46766 0.48663 0.50841 0.51020 0.52125 0.53163 0.60010 Angle between quadratic step and forces= 77.72 degrees. 1 2 0.00032376 0.00000007 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.33485 3.32236 2.67752 2.72337 2.69355 2.70010 2.59828 2.61709 2.56935 2.73910 2.55610 2.49869 2.49589 2.57725 2.92040 2.89317 2.88043 2.86096 2.07114 2.05681 2.05719 2.05982 2.07412 2.64666 2.64716 2.06261 2.06652 2.06510 2.63222 2.62139 2.04320 2.63149 2.04249 2.63165 2.04571 2.03723 2.03956 2.62717 2.63383 2.63267 2.04613 2.62888 2.04656 2.62919 2.04511 2.63265 2.04521 1.90408 1.87813 2.09660 2.12249 1.91072 2.24406 1.78872 1.79224 1.86336 1.90940 1.90875 1.89065 1.95530 1.93465 1.76674 1.90826 1.89773 2.02649 1.92316 1.93163 1.94543 1.88125 1.90568 1.90086 1.91744 1.91268 1.79499 1.88564 1.92932 1.98909 1.94085 1.91953 2.16002 2.08310 2.03992 1.92460 1.92238 1.92918 1.88874 1.89710 1.90106 2.13436 2.01940 2.12942 2.13378 2.05904 2.09028 2.08210 2.09206 2.10902 2.08239 2.11915 2.08164 2.14653 2.03709 2.09856 1.92586 2.13891 2.21833 2.00719 2.12366 2.15228 2.05639 2.11626 2.10861 2.08947 2.08098 2.11272 2.08765 2.09141 2.10412 2.08301 2.10387 2.09630 2.08430 2.10333 2.09552 2.08596 2.08395 2.11328 0.15723 -1.88507 2.27615 -0.47032 -2.61768 1.55478 0.25518 2.30985 -1.83395 -0.53732 -2.64613 1.53594 0.42803 -2.76162 -2.20709 1.00083 3.04329 0.00898 -1.68120 0.40386 2.48039 1.33091 -2.86722 -0.79069 -0.00924 3.11928 -3.03393 0.09459 -0.00614 3.12541 0.00506 -3.12272 0.00086 -3.13051 1.02626 -1.04713 3.14102 -0.99875 -3.07214 1.11601 3.13252 1.05913 -1.03591 -2.94405 0.21674 -0.88171 2.27908 1.23249 -1.88991 0.60485 2.64123 -1.46033 2.66856 -1.57824 0.60338 -1.40141 0.63497 2.81660 -1.06869 3.13109 1.02945 -3.05291 1.14686 -0.95477 1.02130 -1.06211 3.11944 -0.00052 -3.13967 3.12231 -0.01684 3.14129 -0.01474 0.01760 -3.13844 -3.13702 0.00313 0.00229 -3.14076 -0.00372 3.13560 -3.13062 0.00870 3.10431 0.01241 -0.03582 -3.12772 -3.10665 -0.01172 0.03717 3.13210 -3.07823 0.05926 -0.00265 3.13483 3.08326 -0.06122 0.00997 -3.13451 -0.00577 3.14044 3.14000 0.00303 -0.00872 3.14156 3.13578 0.00287 -3.13568 0.00698 0.00131 -3.13921 -3.14022 0.00030 -0.00728 3.13325 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00026 0.00019 0.00027 -0.00003 -0.00000 0.00001 -0.00038 -0.00036 -0.00038 0.00036 0.00038 0.00042 0.00041 0.00040 -0.00052 -0.00054 0.00007 0.00005 -0.00036 -0.00047 -0.00048 -0.00034 -0.00044 -0.00045 0.00002 -0.00001 -0.00000 -0.00003 -0.00010 0.00002 -0.00007 -0.00004 0.00011 -0.00001 0.00022 0.00032 0.00032 0.00018 0.00028 0.00029 0.00017 0.00027 0.00027 -0.00002 -0.00000 -0.00001 0.00001 0.00003 0.00005 -0.00021 -0.00020 -0.00024 -0.00021 -0.00020 -0.00024 -0.00025 -0.00024 -0.00027 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 0.00001 0.00003 -0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00005 -0.00004 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 3.33488 3.32239 2.67745 2.72333 2.69354 2.70011 2.59827 2.61708 2.56936 2.73911 2.55609 2.49869 2.49590 2.57724 2.92044 2.89318 2.88044 2.86097 2.07114 2.05681 2.05719 2.05983 2.07411 2.64665 2.64718 2.06261 2.06652 2.06510 2.63222 2.62138 2.04320 2.63148 2.04249 2.63165 2.04571 2.03723 2.03956 2.62718 2.63381 2.63266 2.04613 2.62889 2.04656 2.62920 2.04511 2.63264 2.04521 1.90412 1.87820 2.09655 2.12244 1.91071 2.24412 1.78873 1.79225 1.86337 1.90939 1.90874 1.89071 1.95531 1.93459 1.76676 1.90827 1.89775 2.02646 1.92318 1.93161 1.94543 1.88120 1.90573 1.90080 1.91750 1.91267 1.79503 1.88564 1.92931 1.98906 1.94088 1.91950 2.16006 2.08307 2.03991 1.92461 1.92238 1.92918 1.88874 1.89711 1.90105 2.13436 2.01939 2.12944 2.13378 2.05905 2.09027 2.08209 2.09206 2.10903 2.08239 2.11915 2.08164 2.14649 2.03712 2.09857 1.92586 2.13892 2.21832 2.00718 2.12367 2.15229 2.05637 2.11627 2.10861 2.08948 2.08097 2.11273 2.08765 2.09143 2.10411 2.08300 2.10387 2.09630 2.08430 2.10332 2.09554 2.08595 2.08395 2.11328 0.15748 -1.88488 2.27642 -0.47036 -2.61768 1.55479 0.25480 2.30949 -1.83433 -0.53696 -2.64575 1.53635 0.42845 -2.76122 -2.20760 1.00029 3.04336 0.00903 -1.68156 0.40340 2.47992 1.33057 -2.86766 -0.79114 -0.00923 3.11927 -3.03393 0.09456 -0.00625 3.12543 0.00498 -3.12276 0.00097 -3.13052 1.02648 -1.04681 3.14134 -0.99857 -3.07186 1.11629 3.13269 1.05940 -1.03563 -2.94407 0.21674 -0.88172 2.27909 1.23252 -1.88986 0.60464 2.64103 -1.46057 2.66835 -1.57844 0.60315 -1.40166 0.63474 2.81632 -1.06880 3.13098 1.02936 -3.05302 1.14675 -0.95487 1.02120 -1.06221 3.11935 -0.00051 -3.13964 3.12231 -0.01682 3.14128 -0.01478 0.01759 -3.13846 -3.13701 0.00316 0.00228 -3.14074 -0.00373 3.13559 -3.13061 0.00871 3.10428 0.01240 -0.03587 -3.12776 -3.10662 -0.01170 0.03720 3.13212 -3.07823 0.05925 -0.00263 3.13485 3.08327 -0.06121 0.00995 -3.13453 -0.00579 3.14043 3.14000 0.00303 -0.00872 3.14156 3.13578 0.00287 -3.13567 0.00698 0.00131 -3.13922 -3.14022 0.00031 -0.00728 3.13326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.001193 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.132709e-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 1.7647 1.7581 1.4169 1.4411 1.4254 1.4288 1.3749 1.3849 1.3596 1.4495 1.3526 1.3222 1.3208 1.3638 1.5454 1.531 1.5243 1.514 1.096 1.0884 1.0886 1.09 1.0976 1.4006 1.4008 1.0915 1.0936 1.0928 1.3929 1.3872 1.0812 1.3925 1.0808 1.3926 1.0825 1.0781 1.0793 1.3902 1.3938 1.3932 1.0828 1.3911 1.083 1.3913 1.0822 1.3931 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 109.096 107.609 120.1265 121.6099 109.4761 128.5749 102.4861 102.6876 106.7628 109.4004 109.3632 108.3264 112.0305 110.8471 101.227 109.3352 108.7321 116.1096 110.1889 110.6745 111.4652 107.7877 109.1875 108.9112 109.8612 109.5884 102.8454 108.039 110.5419 113.9666 111.2026 109.9809 123.7601 119.3527 116.8786 110.2716 110.1445 110.5338 108.2168 108.6961 108.9226 122.2897 115.7031 122.0071 122.2565 117.9744 119.764 119.2956 119.8663 120.838 119.3123 121.4185 119.2691 122.9872 116.7166 120.2388 110.3437 122.5507 127.1008 115.0037 121.6769 123.3168 117.8222 121.2526 120.8142 119.7181 119.2314 121.0501 119.6136 119.8288 120.5574 119.3475 120.5429 120.1091 119.4215 120.5119 120.0647 119.5166 119.4016 121.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9.0084 -108.0068 130.4138 -26.9476 -149.982 89.0823 14.6206 132.3446 -105.0773 -30.7864 -151.6123 88.0026 24.5245 -158.2291 -126.4567 57.3435 174.3676 0.5144 -96.3255 23.1397 142.116 76.2555 -164.2794 -45.303 -0.5296 178.7214 -173.8313 5.4197 -0.3521 179.0729 0.2897 -178.9186 0.0493 -179.3651 58.8004 -59.9961 179.967 -57.2242 -176.0207 63.9424 179.4804 60.6839 -59.353 -168.6816 12.4184 -50.5182 130.5818 70.6163 -108.2837 34.6554 151.3314 -83.6707 152.8973 -90.4266 34.5712 -80.2948 36.3813 161.3791 -61.2312 179.3981 58.9834 -174.9189 65.7104 -54.7043 58.5161 -60.8546 178.7306 -0.0296 -179.8897 178.8955 -0.9647 179.9829 -0.8447 1.0082 -179.8194 -179.7378 0.1791 0.1309 -179.9521 -0.213 179.6564 -179.371 0.4983 177.8636 0.7108 -2.0525 -179.2053 -177.9982 -0.6717 2.1296 179.4561 -176.3693 3.3954 -0.152 179.6127 176.6577 -3.5076 0.5712 -179.5941 -0.3309 179.934 179.9087 0.1736 -0.4997 179.9981 179.6667 0.1645 -179.6611 0.4001 0.0752 -179.8636 -179.9214 0.0175 -0.4169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8380187213 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 -0.0519686729 0.000000 8.102066 0.000000 4.586384 11.296810 0.000000 3.052925 10.439999 2.281262 0.000000 5.109440 5.905325 6.282540 6.431483 0.000000 4.485422 12.344129 2.867477 2.836346 7.859031 0.000000 5.765692 13.447398 3.190970 3.897167 8.619951 1.359640 0.000000 6.057169 14.106121 4.433568 4.069548 9.923037 2.194582 2.265564 0.000000 3.201572 10.361083 1.416880 1.425368 5.718878 2.475616 3.349053 4.308309 0.000000 5.224855 12.054752 1.441143 2.309394 7.370531 3.243341 3.504667 4.102004 2.328193 0.000000 3.424330 11.013397 2.418783 2.409400 6.439540 1.449472 2.452645 3.603130 1.545411 3.312824 0.000000 4.341665 11.150576 2.292514 1.428829 7.066950 3.610671 4.335994 4.399029 2.303357 1.524257 3.491506 0.000000 2.777852 8.996652 2.406233 2.452091 4.189865 3.820278 4.672238 5.784306 1.531001 3.497431 2.533037 3.284589 0.000000 6.473726 12.635469 2.411169 3.667637 7.807505 4.641453 4.631629 5.335910 3.596438 1.513957 4.679823 2.578096 4.433553 0.000000 1.764725 7.837359 3.730732 3.038636 3.684203 4.577112 5.631168 6.481663 2.586253 4.666231 3.240504 4.091416 1.400555 5.671535 0.000000 4.046494 9.048910 2.704084 3.593162 3.629899 4.742900 5.302717 6.736945 2.531561 3.910823 3.513236 4.043125 1.400817 4.422207 2.387010 0.000000 2.680792 6.625088 4.836033 4.366871 2.431972 5.901046 6.887977 7.859616 3.867813 5.831515 4.509788 5.279637 2.443304 6.649140 1.392908 2.773058 0.000000 4.537750 8.041498 4.083015 4.770148 2.356166 6.028027 6.614818 8.069312 3.827449 5.235048 4.708500 5.237783 2.441466 5.604190 2.775489 1.387181 2.414896 0.000000 3.991133 6.749225 4.969319 5.077317 1.374949 6.518199 7.309375 8.560544 4.346949 6.060733 5.113916 5.756798 2.816749 6.611478 2.403651 2.398985 1.392527 1.392609 0.000000 4.739326 12.800402 3.732701 2.999332 8.747935 1.352629 2.214629 1.320767 3.261062 3.640110 2.524992 3.667113 4.660216 5.070217 5.230135 5.741707 6.609413 7.021618 7.391110 0.000000 6.515632 14.411645 4.093119 4.445493 9.788141 2.091490 1.322248 1.363820 4.272769 3.968534 3.485308 4.701582 5.717982 5.038537 6.615216 6.442756 7.937430 7.788082 8.449979 2.096589 0.000000 5.335790 4.522355 7.302653 7.087062 1.384904 8.714567 9.603820 10.710353 6.584197 8.290051 7.298205 7.770701 5.071036 8.789173 4.252280 4.769387 2.872648 3.608158 2.391630 9.474689 10.716209 0.000000 6.119791 4.021984 8.411229 8.185460 2.376544 9.581923 10.468987 11.619429 7.624645 9.477960 8.143656 8.984946 6.123596 10.044806 5.216919 5.858469 3.833411 4.684343 3.476084 10.365605 11.611570 1.390239 0.000000 5.339700 4.020896 7.495415 7.001592 2.421440 9.002637 9.976837 10.852868 6.762170 8.281800 7.656126 7.561013 5.330263 8.735860 4.452201 5.178987 3.214205 4.178047 3.022273 9.610533 10.991863 1.393761 2.420846 0.000000 6.820711 2.727082 9.552160 9.095757 3.655108 10.629727 11.598399 12.594716 8.687054 10.537947 9.213865 9.902459 7.218768 11.130962 6.178120 7.079819 4.823079 5.951899 4.682642 11.309915 12.691661 2.407056 1.393151 2.794864 0.000000 6.121271 2.727028 8.750350 8.038906 3.682611 10.103153 11.149300 11.883141 7.933730 9.469975 8.778683 8.623773 6.552648 9.960145 5.539870 6.523871 4.340191 5.558691 4.352025 10.613971 12.119944 2.407088 2.793418 1.391142 2.424440 0.000000 6.809004 1.758118 9.690229 9.017737 4.147401 10.855425 11.898098 12.704724 8.811223 10.521844 9.487769 9.728556 7.391226 11.080703 6.303578 7.351506 5.019034 6.303363 5.021277 11.412070 12.914291 2.764241 2.403447 2.404201 1.391310 1.393140 0.000000 5.663555 12.913958 2.071857 2.728511 8.252711 2.770412 2.812718 3.178402 2.813889 1.095999 3.316875 2.162791 4.212624 2.159845 5.334925 4.745302 6.591562 6.113842 6.915238 2.994677 3.012528 9.176258 10.310679 9.213984 11.374361 10.383675 11.394948 0.000000 4.082189 11.195168 2.661068 3.343063 6.275406 2.061435 2.535924 4.229845 2.159457 3.819942 1.088415 4.286991 2.762785 4.996492 3.571886 3.375382 4.644570 4.490527 5.025813 3.345881 3.783211 7.260492 8.025462 7.798781 9.186238 8.982473 9.605594 3.847321 0.000000 2.706398 10.474285 3.356115 2.692180 6.339966 2.079243 3.259895 3.994776 2.171754 4.173741 1.088616 4.014966 2.766594 5.591099 2.972971 3.942209 4.215346 4.951992 5.060604 2.769831 4.136572 7.038268 7.782256 7.385184 8.759130 8.400520 9.027218 4.200864 1.778822 0.000000 4.845636 11.773287 3.242328 2.047984 8.031115 3.947545 4.669605 4.189125 3.197927 2.204827 4.132534 1.090009 4.267277 3.129641 4.921255 5.117056 6.137882 6.293549 6.729222 3.620971 4.737532 8.645374 9.851206 8.339717 10.694033 9.312326 10.438302 2.429149 5.031375 4.555046 0.000000 4.484133 10.537472 2.752137 2.084898 6.583039 4.578968 5.302615 5.495923 2.800983 2.176732 4.217239 1.097576 3.299553 2.701742 4.015450 3.851202 5.002246 4.866272 5.358218 4.724298 5.757645 7.231378 8.516549 6.898261 9.394163 7.949328 9.130568 3.063947 4.922880 4.680052 1.791761 0.000000 7.127637 13.292956 2.677841 4.403247 8.165134 4.799270 4.491573 5.504747 4.047774 2.151388 4.911347 3.504586 4.882741 1.091486 6.219888 4.688521 7.164151 5.863228 7.003356 5.386248 4.942745 9.255939 10.463481 9.337847 11.624805 10.617907 11.682218 2.489449 5.019535 5.922633 4.070325 3.724639 0.000000 7.114380 13.298161 3.361756 4.181968 8.719348 5.225420 5.203032 5.512809 4.411020 2.151340 5.456613 2.886519 5.333154 1.093555 6.483077 5.428748 7.492639 6.586169 7.528455 5.406723 5.355305 9.629241 10.916717 9.460584 11.946204 10.626211 11.802774 2.503428 5.886041 6.319352 3.071599 3.003156 1.770163 0.000000 6.377558 11.906684 2.664620 3.861444 7.115129 5.278649 5.409946 6.222417 3.734396 2.155673 5.033740 2.810169 4.199653 1.092805 5.383856 3.974886 6.185687 4.988675 6.007546 5.789031 5.961029 8.077755 9.373478 7.971769 10.442214 9.199698 10.352748 3.068337 5.307772 5.873905 3.520955 2.504744 1.774895 1.779092 0.000000 4.908338 10.044090 2.276507 3.824395 4.494885 4.670774 4.971501 6.564771 2.685474 3.480859 3.656115 3.994869 2.133595 3.749856 3.363896 1.081216 3.854254 2.140661 3.380012 5.735530 6.102731 5.708972 6.795803 6.117894 8.050124 7.482379 8.335781 4.297463 3.403167 4.337422 5.078877 3.868802 3.830047 4.814189 3.341659 0.000000 2.774418 5.776547 5.810345 5.055239 2.704823 6.606668 7.680424 8.493069 4.731611 6.737857 5.244965 6.038991 3.415085 7.612551 2.146585 3.853815 1.080839 3.398969 2.156481 7.201246 8.681172 2.616311 3.360214 2.855859 4.129292 3.722319 4.267621 7.461471 5.440689 4.762687 6.799565 5.755765 8.178581 8.405850 7.154034 4.934993 0.000000 5.619619 8.361065 4.692793 5.681854 2.556145 6.827932 7.263875 8.857430 4.690611 5.823193 5.564894 5.990848 3.425025 5.953045 3.857967 2.159117 3.390009 1.082544 2.141352 7.884070 8.460543 3.889038 4.892006 4.540672 6.194219 5.918889 6.614290 6.721887 5.224583 5.904493 7.064841 5.558804 6.085855 6.946466 5.253249 2.488299 4.287027 0.000000 4.157381 12.226461 4.150886 2.779298 8.606294 2.135646 3.238970 2.150451 3.393766 4.010465 2.846959 3.605344 4.644793 5.484137 4.959378 5.880570 6.330142 7.079265 7.266913 1.078058 3.154826 9.191076 10.073394 9.219140 10.915683 10.123940 10.927015 3.554035 3.831027 2.749022 3.432396 4.586329 5.974634 5.766197 6.089710 6.044942 6.797698 8.021688 0.000000 7.585333 15.436490 4.842432 5.429896 10.673167 3.132007 2.100478 2.154498 5.217302 4.634632 4.472856 5.528201 6.648275 5.477413 7.616742 7.253320 8.916957 8.600335 9.350456 3.137765 1.079288 11.655117 12.552413 11.958753 13.666307 13.116053 13.915586 3.619429 4.630757 5.167300 5.521652 6.562383 5.216722 5.707474 6.468347 6.799621 9.693570 9.195193 4.167806 0.000000 6.440312 4.887713 8.504278 8.474144 2.581386 9.575179 10.377596 11.678751 7.756361 9.678696 8.127270 9.328902 6.271671 10.261302 5.465991 5.920946 4.140567 4.737887 3.669339 10.453044 11.572009 2.139005 1.082766 3.394127 2.160864 3.875992 3.393614 10.463559 7.873754 7.786536 10.240410 8.944260 10.579873 11.194087 9.637339 6.801747 3.794799 4.857264 10.244650 12.476717 0.000000 5.072685 4.880999 6.833331 6.334323 2.662985 8.531248 9.489894 10.299776 6.191258 7.500088 7.249095 6.744187 4.833183 7.872415 4.107749 4.679230 3.079465 3.820596 2.882876 9.095481 10.455102 2.148736 3.397901 1.082995 3.877788 2.154081 3.391440 8.471879 7.468396 7.076971 7.507699 5.999708 8.525546 8.543696 7.072817 5.558780 2.982485 4.221498 8.713664 11.407122 4.279623 0.000000 7.599519 2.862638 10.446642 10.003259 4.528689 11.388478 12.346359 13.371147 9.554004 11.480111 9.969640 10.870436 8.097612 12.108903 7.038381 7.964684 5.702752 6.830786 5.580198 12.083379 13.454871 3.392095 2.155102 3.877052 1.082226 3.402167 2.148867 12.284872 9.891966 9.467020 11.661181 10.404468 12.570724 12.946463 11.442967 8.927980 4.973252 7.037230 11.691313 14.425570 2.501602 4.959992 0.000000 6.464927 2.861015 9.122351 8.251294 4.568748 10.510163 11.594923 12.168393 8.317512 9.697357 9.252587 8.735245 7.027335 10.147628 6.029043 7.077079 4.972332 6.218515 5.086525 10.913456 12.491232 3.392749 3.875650 2.153008 3.401612 1.082279 2.150088 10.622794 9.558704 8.877582 9.334500 7.997281 10.882921 10.720775 9.369582 8.008471 4.371727 6.605323 10.358796 13.495285 4.958255 2.491230 4.290307 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4495205 0.0624951 0.0602001 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= 1.56D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.20D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94358010054 -2044.94358010 1 2.038244208033e+03 -1.017524556547e+04 3.408271727285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.21% of shell-pairs survive, threshold= 0.20 IRatSp=70. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.44D+02 8.92D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 6.67D+01 1.13D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 5.74D-01 5.91D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.26D-03 3.23D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.03D-05 2.08D-04. 129 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.66D-08 9.99D-06. 61 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.33D-11 3.92D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.30D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 853 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.919 20.251 234.361 3.141 -16.484 217.490 484.049 37.074 389.553 9.103 -49.453 366.997 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT143354.200S Mon Jul 5 15:32:18 2021 -7.57991499e-01 9.63542953e-01 3.94293383e-01 3.87919337e+02 2.02513822e+01 2.34361248e+02 3.14080323e+00 -1.64842997e+01 2.17489728e+02 -4.7520 -2.3539 -1.2625 -0.0008 0.0012 0.0018 6.3614 21.4095 28.2213 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/CONF75/ #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 CONF75 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 2683.8380187213 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 -0.0519686729 0.000000 8.102066 0.000000 4.586384 11.296810 0.000000 3.052925 10.439999 2.281262 0.000000 5.109440 5.905325 6.282540 6.431483 0.000000 4.485422 12.344129 2.867477 2.836346 7.859031 0.000000 5.765692 13.447398 3.190970 3.897167 8.619951 1.359640 0.000000 6.057169 14.106121 4.433568 4.069548 9.923037 2.194582 2.265564 0.000000 3.201572 10.361083 1.416880 1.425368 5.718878 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4.921255 5.117056 6.137882 6.293549 6.729222 3.620971 4.737532 8.645374 9.851206 8.339717 10.694033 9.312326 10.438302 2.429149 5.031375 4.555046 0.000000 4.484133 10.537472 2.752137 2.084898 6.583039 4.578968 5.302615 5.495923 2.800983 2.176732 4.217239 1.097576 3.299553 2.701742 4.015450 3.851202 5.002246 4.866272 5.358218 4.724298 5.757645 7.231378 8.516549 6.898261 9.394163 7.949328 9.130568 3.063947 4.922880 4.680052 1.791761 0.000000 7.127637 13.292956 2.677841 4.403247 8.165134 4.799270 4.491573 5.504747 4.047774 2.151388 4.911347 3.504586 4.882741 1.091486 6.219888 4.688521 7.164151 5.863228 7.003356 5.386248 4.942745 9.255939 10.463481 9.337847 11.624805 10.617907 11.682218 2.489449 5.019535 5.922633 4.070325 3.724639 0.000000 7.114380 13.298161 3.361756 4.181968 8.719348 5.225420 5.203032 5.512809 4.411020 2.151340 5.456613 2.886519 5.333154 1.093555 6.483077 5.428748 7.492639 6.586169 7.528455 5.406723 5.355305 9.629241 10.916717 9.460584 11.946204 10.626211 11.802774 2.503428 5.886041 6.319352 3.071599 3.003156 1.770163 0.000000 6.377558 11.906684 2.664620 3.861444 7.115129 5.278649 5.409946 6.222417 3.734396 2.155673 5.033740 2.810169 4.199653 1.092805 5.383856 3.974886 6.185687 4.988675 6.007546 5.789031 5.961029 8.077755 9.373478 7.971769 10.442214 9.199698 10.352748 3.068337 5.307772 5.873905 3.520955 2.504744 1.774895 1.779092 0.000000 4.908338 10.044090 2.276507 3.824395 4.494885 4.670774 4.971501 6.564771 2.685474 3.480859 3.656115 3.994869 2.133595 3.749856 3.363896 1.081216 3.854254 2.140661 3.380012 5.735530 6.102731 5.708972 6.795803 6.117894 8.050124 7.482379 8.335781 4.297463 3.403167 4.337422 5.078877 3.868802 3.830047 4.814189 3.341659 0.000000 2.774418 5.776547 5.810345 5.055239 2.704823 6.606668 7.680424 8.493069 4.731611 6.737857 5.244965 6.038991 3.415085 7.612551 2.146585 3.853815 1.080839 3.398969 2.156481 7.201246 8.681172 2.616311 3.360214 2.855859 4.129292 3.722319 4.267621 7.461471 5.440689 4.762687 6.799565 5.755765 8.178581 8.405850 7.154034 4.934993 0.000000 5.619619 8.361065 4.692793 5.681854 2.556145 6.827932 7.263875 8.857430 4.690611 5.823193 5.564894 5.990848 3.425025 5.953045 3.857967 2.159117 3.390009 1.082544 2.141352 7.884070 8.460543 3.889038 4.892006 4.540672 6.194219 5.918889 6.614290 6.721887 5.224583 5.904493 7.064841 5.558804 6.085855 6.946466 5.253249 2.488299 4.287027 0.000000 4.157381 12.226461 4.150886 2.779298 8.606294 2.135646 3.238970 2.150451 3.393766 4.010465 2.846959 3.605344 4.644793 5.484137 4.959378 5.880570 6.330142 7.079265 7.266913 1.078058 3.154826 9.191076 10.073394 9.219140 10.915683 10.123940 10.927015 3.554035 3.831027 2.749022 3.432396 4.586329 5.974634 5.766197 6.089710 6.044942 6.797698 8.021688 0.000000 7.585333 15.436490 4.842432 5.429896 10.673167 3.132007 2.100478 2.154498 5.217302 4.634632 4.472856 5.528201 6.648275 5.477413 7.616742 7.253320 8.916957 8.600335 9.350456 3.137765 1.079288 11.655117 12.552413 11.958753 13.666307 13.116053 13.915586 3.619429 4.630757 5.167300 5.521652 6.562383 5.216722 5.707474 6.468347 6.799621 9.693570 9.195193 4.167806 0.000000 6.440312 4.887713 8.504278 8.474144 2.581386 9.575179 10.377596 11.678751 7.756361 9.678696 8.127270 9.328902 6.271671 10.261302 5.465991 5.920946 4.140567 4.737887 3.669339 10.453044 11.572009 2.139005 1.082766 3.394127 2.160864 3.875992 3.393614 10.463559 7.873754 7.786536 10.240410 8.944260 10.579873 11.194087 9.637339 6.801747 3.794799 4.857264 10.244650 12.476717 0.000000 5.072685 4.880999 6.833331 6.334323 2.662985 8.531248 9.489894 10.299776 6.191258 7.500088 7.249095 6.744187 4.833183 7.872415 4.107749 4.679230 3.079465 3.820596 2.882876 9.095481 10.455102 2.148736 3.397901 1.082995 3.877788 2.154081 3.391440 8.471879 7.468396 7.076971 7.507699 5.999708 8.525546 8.543696 7.072817 5.558780 2.982485 4.221498 8.713664 11.407122 4.279623 0.000000 7.599519 2.862638 10.446642 10.003259 4.528689 11.388478 12.346359 13.371147 9.554004 11.480111 9.969640 10.870436 8.097612 12.108903 7.038381 7.964684 5.702752 6.830786 5.580198 12.083379 13.454871 3.392095 2.155102 3.877052 1.082226 3.402167 2.148867 12.284872 9.891966 9.467020 11.661181 10.404468 12.570724 12.946463 11.442967 8.927980 4.973252 7.037230 11.691313 14.425570 2.501602 4.959992 0.000000 6.464927 2.861015 9.122351 8.251294 4.568748 10.510163 11.594923 12.168393 8.317512 9.697357 9.252587 8.735245 7.027335 10.147628 6.029043 7.077079 4.972332 6.218515 5.086525 10.913456 12.491232 3.392749 3.875650 2.153008 3.401612 1.082279 2.150088 10.622794 9.558704 8.877582 9.334500 7.997281 10.882921 10.720775 9.369582 8.008471 4.371727 6.605323 10.358796 13.495285 4.958255 2.491230 4.290307 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4495205 0.0624951 0.0602001 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= 1.56D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.20D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94358010054 -2044.94358010 1 2.038244207926e+03 -1.017524556193e+04 3.408271723850e+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. PT1073.300S Mon Jul 5 15:33:27 2021 GINC-DEPAZ01 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9435801 RMSD=9.537e-09 Dipole=-0.4978577,-1.089084,-0.4737772 Quadrupole=-8.7363165,0.326457,8.4098595,-11.2360014,-11.0638607,1.5732996 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.1615727552 2.1053891424 -0.310744833 0 -7.7053309665 -0.5147493218 -1.6782456474 0 3.4121354317 -0.6996050992 0.3181729756 0 2.6016020609 0.9926383129 -0.9793256452 0 -2.6651864922 -2.1777983304 0.9109767542 0 4.0253442596 1.9281364584 1.2884175151 0 5.0824693953 1.4427121647 1.9923139712 0 5.7582268822 3.0551238207 0.5513906999 0 2.4361444984 0.3263841584 0.2698348826 0 4.3168100363 -0.5424472976 -0.7925736916 0 2.703944655 1.3433942799 1.4022081594 0 3.4237570145 0.1654898388 -1.80481932 0 1.0425511141 -0.2916455227 0.4109000613 0 4.845041376 -1.9000598346 -1.2047924531 0 -0.1471156659 0.4095669952 0.1773457255 0 0.9214277235 -1.626904577 0.8167318885 0 -1.3968641298 -0.1889827948 0.3189821199 0 -0.3106426077 -2.2469519896 0.9644324592 0 -1.4728427701 -1.5242161083 0.7069392215 0 4.4542285112 2.8828840498 0.4316089832 0 6.0921434107 2.1522214354 1.5174511796 0 -3.8163386026 -1.7371104098 0.2796275473 0 -4.9295792156 -1.4740332027 1.06972342 0 -3.8863140588 -1.6365226942 -1.1087366492 0 -6.1303491333 -1.1020224129 0.4691995555 0 -5.0814060355 -1.2567871911 -1.7110924985 0 -6.1946720825 -0.9925998532 -0.9163081622 0 5.1381086096 0.11589127 -0.4871683748 0 2.6497018353 0.8280185349 2.3593351703 0 1.9581752844 2.1358435879 1.371614485 0 3.9643949403 0.8108021512 -2.4972083898 0 2.8097858667 -0.5527715109 -2.3632210149 0 5.3951144912 -2.3579666041 -0.3807270859 0 5.5254898697 -1.7972345912 -2.0546622995 0 4.0225222319 -2.561738702 -1.4873980982 0 1.8287137983 -2.1841049049 1.0048467374 0 -2.293013417 0.3846565823 0.1290676239 0 -0.3882966162 -3.2814907201 1.2736270003 0 3.7900483877 3.395441662 -0.245412919 0 7.0986996419 2.0216601312 1.8844124223 0 -4.8481757935 -1.5661635289 2.1454868665 0 -3.0110466781 -1.8514933701 -1.7092132884 0 -7.0054854968 -0.8951781072 1.07133382 0 -5.1520099686 -1.1740274451 -2.7878899531 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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF75/ #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 CONF75 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 2683.8380187213 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 -0.0519686729 0.000000 8.102066 0.000000 4.586384 11.296810 0.000000 3.052925 10.439999 2.281262 0.000000 5.109440 5.905325 6.282540 6.431483 0.000000 4.485422 12.344129 2.867477 2.836346 7.859031 0.000000 5.765692 13.447398 3.190970 3.897167 8.619951 1.359640 0.000000 6.057169 14.106121 4.433568 4.069548 9.923037 2.194582 2.265564 0.000000 3.201572 10.361083 1.416880 1.425368 5.718878 2.475616 3.349053 4.308309 0.000000 5.224855 12.054752 1.441143 2.309394 7.370531 3.243341 3.504667 4.102004 2.328193 0.000000 3.424330 11.013397 2.418783 2.409400 6.439540 1.449472 2.452645 3.603130 1.545411 3.312824 0.000000 4.341665 11.150576 2.292514 1.428829 7.066950 3.610671 4.335994 4.399029 2.303357 1.524257 3.491506 0.000000 2.777852 8.996652 2.406233 2.452091 4.189865 3.820278 4.672238 5.784306 1.531001 3.497431 2.533037 3.284589 0.000000 6.473726 12.635469 2.411169 3.667637 7.807505 4.641453 4.631629 5.335910 3.596438 1.513957 4.679823 2.578096 4.433553 0.000000 1.764725 7.837359 3.730732 3.038636 3.684203 4.577112 5.631168 6.481663 2.586253 4.666231 3.240504 4.091416 1.400555 5.671535 0.000000 4.046494 9.048910 2.704084 3.593162 3.629899 4.742900 5.302717 6.736945 2.531561 3.910823 3.513236 4.043125 1.400817 4.422207 2.387010 0.000000 2.680792 6.625088 4.836033 4.366871 2.431972 5.901046 6.887977 7.859616 3.867813 5.831515 4.509788 5.279637 2.443304 6.649140 1.392908 2.773058 0.000000 4.537750 8.041498 4.083015 4.770148 2.356166 6.028027 6.614818 8.069312 3.827449 5.235048 4.708500 5.237783 2.441466 5.604190 2.775489 1.387181 2.414896 0.000000 3.991133 6.749225 4.969319 5.077317 1.374949 6.518199 7.309375 8.560544 4.346949 6.060733 5.113916 5.756798 2.816749 6.611478 2.403651 2.398985 1.392527 1.392609 0.000000 4.739326 12.800402 3.732701 2.999332 8.747935 1.352629 2.214629 1.320767 3.261062 3.640110 2.524992 3.667113 4.660216 5.070217 5.230135 5.741707 6.609413 7.021618 7.391110 0.000000 6.515632 14.411645 4.093119 4.445493 9.788141 2.091490 1.322248 1.363820 4.272769 3.968534 3.485308 4.701582 5.717982 5.038537 6.615216 6.442756 7.937430 7.788082 8.449979 2.096589 0.000000 5.335790 4.522355 7.302653 7.087062 1.384904 8.714567 9.603820 10.710353 6.584197 8.290051 7.298205 7.770701 5.071036 8.789173 4.252280 4.769387 2.872648 3.608158 2.391630 9.474689 10.716209 0.000000 6.119791 4.021984 8.411229 8.185460 2.376544 9.581923 10.468987 11.619429 7.624645 9.477960 8.143656 8.984946 6.123596 10.044806 5.216919 5.858469 3.833411 4.684343 3.476084 10.365605 11.611570 1.390239 0.000000 5.339700 4.020896 7.495415 7.001592 2.421440 9.002637 9.976837 10.852868 6.762170 8.281800 7.656126 7.561013 5.330263 8.735860 4.452201 5.178987 3.214205 4.178047 3.022273 9.610533 10.991863 1.393761 2.420846 0.000000 6.820711 2.727082 9.552160 9.095757 3.655108 10.629727 11.598399 12.594716 8.687054 10.537947 9.213865 9.902459 7.218768 11.130962 6.178120 7.079819 4.823079 5.951899 4.682642 11.309915 12.691661 2.407056 1.393151 2.794864 0.000000 6.121271 2.727028 8.750350 8.038906 3.682611 10.103153 11.149300 11.883141 7.933730 9.469975 8.778683 8.623773 6.552648 9.960145 5.539870 6.523871 4.340191 5.558691 4.352025 10.613971 12.119944 2.407088 2.793418 1.391142 2.424440 0.000000 6.809004 1.758118 9.690229 9.017737 4.147401 10.855425 11.898098 12.704724 8.811223 10.521844 9.487769 9.728556 7.391226 11.080703 6.303578 7.351506 5.019034 6.303363 5.021277 11.412070 12.914291 2.764241 2.403447 2.404201 1.391310 1.393140 0.000000 5.663555 12.913958 2.071857 2.728511 8.252711 2.770412 2.812718 3.178402 2.813889 1.095999 3.316875 2.162791 4.212624 2.159845 5.334925 4.745302 6.591562 6.113842 6.915238 2.994677 3.012528 9.176258 10.310679 9.213984 11.374361 10.383675 11.394948 0.000000 4.082189 11.195168 2.661068 3.343063 6.275406 2.061435 2.535924 4.229845 2.159457 3.819942 1.088415 4.286991 2.762785 4.996492 3.571886 3.375382 4.644570 4.490527 5.025813 3.345881 3.783211 7.260492 8.025462 7.798781 9.186238 8.982473 9.605594 3.847321 0.000000 2.706398 10.474285 3.356115 2.692180 6.339966 2.079243 3.259895 3.994776 2.171754 4.173741 1.088616 4.014966 2.766594 5.591099 2.972971 3.942209 4.215346 4.951992 5.060604 2.769831 4.136572 7.038268 7.782256 7.385184 8.759130 8.400520 9.027218 4.200864 1.778822 0.000000 4.845636 11.773287 3.242328 2.047984 8.031115 3.947545 4.669605 4.189125 3.197927 2.204827 4.132534 1.090009 4.267277 3.129641 4.921255 5.117056 6.137882 6.293549 6.729222 3.620971 4.737532 8.645374 9.851206 8.339717 10.694033 9.312326 10.438302 2.429149 5.031375 4.555046 0.000000 4.484133 10.537472 2.752137 2.084898 6.583039 4.578968 5.302615 5.495923 2.800983 2.176732 4.217239 1.097576 3.299553 2.701742 4.015450 3.851202 5.002246 4.866272 5.358218 4.724298 5.757645 7.231378 8.516549 6.898261 9.394163 7.949328 9.130568 3.063947 4.922880 4.680052 1.791761 0.000000 7.127637 13.292956 2.677841 4.403247 8.165134 4.799270 4.491573 5.504747 4.047774 2.151388 4.911347 3.504586 4.882741 1.091486 6.219888 4.688521 7.164151 5.863228 7.003356 5.386248 4.942745 9.255939 10.463481 9.337847 11.624805 10.617907 11.682218 2.489449 5.019535 5.922633 4.070325 3.724639 0.000000 7.114380 13.298161 3.361756 4.181968 8.719348 5.225420 5.203032 5.512809 4.411020 2.151340 5.456613 2.886519 5.333154 1.093555 6.483077 5.428748 7.492639 6.586169 7.528455 5.406723 5.355305 9.629241 10.916717 9.460584 11.946204 10.626211 11.802774 2.503428 5.886041 6.319352 3.071599 3.003156 1.770163 0.000000 6.377558 11.906684 2.664620 3.861444 7.115129 5.278649 5.409946 6.222417 3.734396 2.155673 5.033740 2.810169 4.199653 1.092805 5.383856 3.974886 6.185687 4.988675 6.007546 5.789031 5.961029 8.077755 9.373478 7.971769 10.442214 9.199698 10.352748 3.068337 5.307772 5.873905 3.520955 2.504744 1.774895 1.779092 0.000000 4.908338 10.044090 2.276507 3.824395 4.494885 4.670774 4.971501 6.564771 2.685474 3.480859 3.656115 3.994869 2.133595 3.749856 3.363896 1.081216 3.854254 2.140661 3.380012 5.735530 6.102731 5.708972 6.795803 6.117894 8.050124 7.482379 8.335781 4.297463 3.403167 4.337422 5.078877 3.868802 3.830047 4.814189 3.341659 0.000000 2.774418 5.776547 5.810345 5.055239 2.704823 6.606668 7.680424 8.493069 4.731611 6.737857 5.244965 6.038991 3.415085 7.612551 2.146585 3.853815 1.080839 3.398969 2.156481 7.201246 8.681172 2.616311 3.360214 2.855859 4.129292 3.722319 4.267621 7.461471 5.440689 4.762687 6.799565 5.755765 8.178581 8.405850 7.154034 4.934993 0.000000 5.619619 8.361065 4.692793 5.681854 2.556145 6.827932 7.263875 8.857430 4.690611 5.823193 5.564894 5.990848 3.425025 5.953045 3.857967 2.159117 3.390009 1.082544 2.141352 7.884070 8.460543 3.889038 4.892006 4.540672 6.194219 5.918889 6.614290 6.721887 5.224583 5.904493 7.064841 5.558804 6.085855 6.946466 5.253249 2.488299 4.287027 0.000000 4.157381 12.226461 4.150886 2.779298 8.606294 2.135646 3.238970 2.150451 3.393766 4.010465 2.846959 3.605344 4.644793 5.484137 4.959378 5.880570 6.330142 7.079265 7.266913 1.078058 3.154826 9.191076 10.073394 9.219140 10.915683 10.123940 10.927015 3.554035 3.831027 2.749022 3.432396 4.586329 5.974634 5.766197 6.089710 6.044942 6.797698 8.021688 0.000000 7.585333 15.436490 4.842432 5.429896 10.673167 3.132007 2.100478 2.154498 5.217302 4.634632 4.472856 5.528201 6.648275 5.477413 7.616742 7.253320 8.916957 8.600335 9.350456 3.137765 1.079288 11.655117 12.552413 11.958753 13.666307 13.116053 13.915586 3.619429 4.630757 5.167300 5.521652 6.562383 5.216722 5.707474 6.468347 6.799621 9.693570 9.195193 4.167806 0.000000 6.440312 4.887713 8.504278 8.474144 2.581386 9.575179 10.377596 11.678751 7.756361 9.678696 8.127270 9.328902 6.271671 10.261302 5.465991 5.920946 4.140567 4.737887 3.669339 10.453044 11.572009 2.139005 1.082766 3.394127 2.160864 3.875992 3.393614 10.463559 7.873754 7.786536 10.240410 8.944260 10.579873 11.194087 9.637339 6.801747 3.794799 4.857264 10.244650 12.476717 0.000000 5.072685 4.880999 6.833331 6.334323 2.662985 8.531248 9.489894 10.299776 6.191258 7.500088 7.249095 6.744187 4.833183 7.872415 4.107749 4.679230 3.079465 3.820596 2.882876 9.095481 10.455102 2.148736 3.397901 1.082995 3.877788 2.154081 3.391440 8.471879 7.468396 7.076971 7.507699 5.999708 8.525546 8.543696 7.072817 5.558780 2.982485 4.221498 8.713664 11.407122 4.279623 0.000000 7.599519 2.862638 10.446642 10.003259 4.528689 11.388478 12.346359 13.371147 9.554004 11.480111 9.969640 10.870436 8.097612 12.108903 7.038381 7.964684 5.702752 6.830786 5.580198 12.083379 13.454871 3.392095 2.155102 3.877052 1.082226 3.402167 2.148867 12.284872 9.891966 9.467020 11.661181 10.404468 12.570724 12.946463 11.442967 8.927980 4.973252 7.037230 11.691313 14.425570 2.501602 4.959992 0.000000 6.464927 2.861015 9.122351 8.251294 4.568748 10.510163 11.594923 12.168393 8.317512 9.697357 9.252587 8.735245 7.027335 10.147628 6.029043 7.077079 4.972332 6.218515 5.086525 10.913456 12.491232 3.392749 3.875650 2.153008 3.401612 1.082279 2.150088 10.622794 9.558704 8.877582 9.334500 7.997281 10.882921 10.720775 9.369582 8.008471 4.371727 6.605323 10.358796 13.495285 4.958255 2.491230 4.290307 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4495205 0.0624951 0.0602001 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= 1.56D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.20D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94358010054 -2044.94358010 1 2.038244207926e+03 -1.017524556193e+04 3.408271723850e+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 4.6081 269.06 0.0138 0.000 102 107 0.11065 105 106 0.66508 -2044.77423735 2 Singlet-A 4.9107 252.48 0.2265 0.000 99 107 0.11972 102 106 -0.14912 104 106 -0.11076 105 107 0.56990 105 108 0.29666 3 Singlet-A 4.9932 248.30 0.1463 0.000 99 107 0.14390 102 107 -0.12844 104 106 -0.18727 104 107 0.13407 104 109 0.12538 105 107 -0.37499 105 108 0.46660 4 Singlet-A 5.2026 238.31 0.0029 0.000 102 106 0.13370 103 106 -0.12371 104 106 0.56238 105 108 0.29548 105 109 0.18872 5 Singlet-A 5.3391 232.22 0.0136 0.000 102 106 -0.15287 102 107 -0.15391 104 106 -0.11002 104 107 -0.26190 105 109 0.57723 6 Singlet-A 5.4440 227.75 0.0086 0.000 102 106 -0.19456 102 107 -0.18839 102 108 0.20928 103 108 -0.10682 104 107 0.39319 104 108 0.31557 104 109 0.11898 105 106 0.15796 105 108 -0.19771 7 Singlet-A 5.4924 225.74 0.0873 0.000 102 106 0.43041 102 107 -0.12460 103 106 -0.33857 103 108 0.10692 104 106 -0.25321 104 108 0.21292 8 Singlet-A 5.5619 222.92 0.0972 0.000 101 106 0.11788 102 106 0.36444 102 107 -0.13849 102 108 0.16030 103 106 0.49500 104 108 -0.10175 9 Singlet-A 5.6320 220.14 0.0018 0.000 101 107 0.10567 102 107 0.10320 103 106 -0.14018 103 107 0.28716 103 108 0.10327 103 109 0.16518 104 107 0.39188 104 108 -0.32728 105 109 0.14494 10 Singlet-A 5.6972 217.62 0.0076 0.000 103 107 0.23483 104 109 0.18469 105 110 0.27733 105 111 0.49524 PT62739.900S Mon Jul 5 16:38:57 2021 GINC-DEPAZ01 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9435801 RMSD=9.916e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.1615727552 2.1053891424 -0.310744833 0 -7.7053309665 -0.5147493218 -1.6782456474 0 3.4121354317 -0.6996050992 0.3181729756 0 2.6016020609 0.9926383129 -0.9793256452 0 -2.6651864922 -2.1777983304 0.9109767542 0 4.0253442596 1.9281364584 1.2884175151 0 5.0824693953 1.4427121647 1.9923139712 0 5.7582268822 3.0551238207 0.5513906999 0 2.4361444984 0.3263841584 0.2698348826 0 4.3168100363 -0.5424472976 -0.7925736916 0 2.703944655 1.3433942799 1.4022081594 0 3.4237570145 0.1654898388 -1.80481932 0 1.0425511141 -0.2916455227 0.4109000613 0 4.845041376 -1.9000598346 -1.2047924531 0 -0.1471156659 0.4095669952 0.1773457255 0 0.9214277235 -1.626904577 0.8167318885 0 -1.3968641298 -0.1889827948 0.3189821199 0 -0.3106426077 -2.2469519896 0.9644324592 0 -1.4728427701 -1.5242161083 0.7069392215 0 4.4542285112 2.8828840498 0.4316089832 0 6.0921434107 2.1522214354 1.5174511796 0 -3.8163386026 -1.7371104098 0.2796275473 0 -4.9295792156 -1.4740332027 1.06972342 0 -3.8863140588 -1.6365226942 -1.1087366492 0 -6.1303491333 -1.1020224129 0.4691995555 0 -5.0814060355 -1.2567871911 -1.7110924985 0 -6.1946720825 -0.9925998532 -0.9163081622 0 5.1381086096 0.11589127 -0.4871683748 0 2.6497018353 0.8280185349 2.3593351703 0 1.9581752844 2.1358435879 1.371614485 0 3.9643949403 0.8108021512 -2.4972083898 0 2.8097858667 -0.5527715109 -2.3632210149 0 5.3951144912 -2.3579666041 -0.3807270859 0 5.5254898697 -1.7972345912 -2.0546622995 0 4.0225222319 -2.561738702 -1.4873980982 0 1.8287137983 -2.1841049049 1.0048467374 0 -2.293013417 0.3846565823 0.1290676239 0 -0.3882966162 -3.2814907201 1.2736270003 0 3.7900483877 3.395441662 -0.245412919 0 7.0986996419 2.0216601312 1.8844124223 0 -4.8481757935 -1.5661635289 2.1454868665 0 -3.0110466781 -1.8514933701 -1.7092132884 0 -7.0054854968 -0.8951781072 1.07133382 0 -5.1520099686 -1.1740274451 -2.7878899531 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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF75/ #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 CONF75 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 2683.8380187213 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 -0.0519686729 0.000000 8.102066 0.000000 4.586384 11.296810 0.000000 3.052925 10.439999 2.281262 0.000000 5.109440 5.905325 6.282540 6.431483 0.000000 4.485422 12.344129 2.867477 2.836346 7.859031 0.000000 5.765692 13.447398 3.190970 3.897167 8.619951 1.359640 0.000000 6.057169 14.106121 4.433568 4.069548 9.923037 2.194582 2.265564 0.000000 3.201572 10.361083 1.416880 1.425368 5.718878 2.475616 3.349053 4.308309 0.000000 5.224855 12.054752 1.441143 2.309394 7.370531 3.243341 3.504667 4.102004 2.328193 0.000000 3.424330 11.013397 2.418783 2.409400 6.439540 1.449472 2.452645 3.603130 1.545411 3.312824 0.000000 4.341665 11.150576 2.292514 1.428829 7.066950 3.610671 4.335994 4.399029 2.303357 1.524257 3.491506 0.000000 2.777852 8.996652 2.406233 2.452091 4.189865 3.820278 4.672238 5.784306 1.531001 3.497431 2.533037 3.284589 0.000000 6.473726 12.635469 2.411169 3.667637 7.807505 4.641453 4.631629 5.335910 3.596438 1.513957 4.679823 2.578096 4.433553 0.000000 1.764725 7.837359 3.730732 3.038636 3.684203 4.577112 5.631168 6.481663 2.586253 4.666231 3.240504 4.091416 1.400555 5.671535 0.000000 4.046494 9.048910 2.704084 3.593162 3.629899 4.742900 5.302717 6.736945 2.531561 3.910823 3.513236 4.043125 1.400817 4.422207 2.387010 0.000000 2.680792 6.625088 4.836033 4.366871 2.431972 5.901046 6.887977 7.859616 3.867813 5.831515 4.509788 5.279637 2.443304 6.649140 1.392908 2.773058 0.000000 4.537750 8.041498 4.083015 4.770148 2.356166 6.028027 6.614818 8.069312 3.827449 5.235048 4.708500 5.237783 2.441466 5.604190 2.775489 1.387181 2.414896 0.000000 3.991133 6.749225 4.969319 5.077317 1.374949 6.518199 7.309375 8.560544 4.346949 6.060733 5.113916 5.756798 2.816749 6.611478 2.403651 2.398985 1.392527 1.392609 0.000000 4.739326 12.800402 3.732701 2.999332 8.747935 1.352629 2.214629 1.320767 3.261062 3.640110 2.524992 3.667113 4.660216 5.070217 5.230135 5.741707 6.609413 7.021618 7.391110 0.000000 6.515632 14.411645 4.093119 4.445493 9.788141 2.091490 1.322248 1.363820 4.272769 3.968534 3.485308 4.701582 5.717982 5.038537 6.615216 6.442756 7.937430 7.788082 8.449979 2.096589 0.000000 5.335790 4.522355 7.302653 7.087062 1.384904 8.714567 9.603820 10.710353 6.584197 8.290051 7.298205 7.770701 5.071036 8.789173 4.252280 4.769387 2.872648 3.608158 2.391630 9.474689 10.716209 0.000000 6.119791 4.021984 8.411229 8.185460 2.376544 9.581923 10.468987 11.619429 7.624645 9.477960 8.143656 8.984946 6.123596 10.044806 5.216919 5.858469 3.833411 4.684343 3.476084 10.365605 11.611570 1.390239 0.000000 5.339700 4.020896 7.495415 7.001592 2.421440 9.002637 9.976837 10.852868 6.762170 8.281800 7.656126 7.561013 5.330263 8.735860 4.452201 5.178987 3.214205 4.178047 3.022273 9.610533 10.991863 1.393761 2.420846 0.000000 6.820711 2.727082 9.552160 9.095757 3.655108 10.629727 11.598399 12.594716 8.687054 10.537947 9.213865 9.902459 7.218768 11.130962 6.178120 7.079819 4.823079 5.951899 4.682642 11.309915 12.691661 2.407056 1.393151 2.794864 0.000000 6.121271 2.727028 8.750350 8.038906 3.682611 10.103153 11.149300 11.883141 7.933730 9.469975 8.778683 8.623773 6.552648 9.960145 5.539870 6.523871 4.340191 5.558691 4.352025 10.613971 12.119944 2.407088 2.793418 1.391142 2.424440 0.000000 6.809004 1.758118 9.690229 9.017737 4.147401 10.855425 11.898098 12.704724 8.811223 10.521844 9.487769 9.728556 7.391226 11.080703 6.303578 7.351506 5.019034 6.303363 5.021277 11.412070 12.914291 2.764241 2.403447 2.404201 1.391310 1.393140 0.000000 5.663555 12.913958 2.071857 2.728511 8.252711 2.770412 2.812718 3.178402 2.813889 1.095999 3.316875 2.162791 4.212624 2.159845 5.334925 4.745302 6.591562 6.113842 6.915238 2.994677 3.012528 9.176258 10.310679 9.213984 11.374361 10.383675 11.394948 0.000000 4.082189 11.195168 2.661068 3.343063 6.275406 2.061435 2.535924 4.229845 2.159457 3.819942 1.088415 4.286991 2.762785 4.996492 3.571886 3.375382 4.644570 4.490527 5.025813 3.345881 3.783211 7.260492 8.025462 7.798781 9.186238 8.982473 9.605594 3.847321 0.000000 2.706398 10.474285 3.356115 2.692180 6.339966 2.079243 3.259895 3.994776 2.171754 4.173741 1.088616 4.014966 2.766594 5.591099 2.972971 3.942209 4.215346 4.951992 5.060604 2.769831 4.136572 7.038268 7.782256 7.385184 8.759130 8.400520 9.027218 4.200864 1.778822 0.000000 4.845636 11.773287 3.242328 2.047984 8.031115 3.947545 4.669605 4.189125 3.197927 2.204827 4.132534 1.090009 4.267277 3.129641 4.921255 5.117056 6.137882 6.293549 6.729222 3.620971 4.737532 8.645374 9.851206 8.339717 10.694033 9.312326 10.438302 2.429149 5.031375 4.555046 0.000000 4.484133 10.537472 2.752137 2.084898 6.583039 4.578968 5.302615 5.495923 2.800983 2.176732 4.217239 1.097576 3.299553 2.701742 4.015450 3.851202 5.002246 4.866272 5.358218 4.724298 5.757645 7.231378 8.516549 6.898261 9.394163 7.949328 9.130568 3.063947 4.922880 4.680052 1.791761 0.000000 7.127637 13.292956 2.677841 4.403247 8.165134 4.799270 4.491573 5.504747 4.047774 2.151388 4.911347 3.504586 4.882741 1.091486 6.219888 4.688521 7.164151 5.863228 7.003356 5.386248 4.942745 9.255939 10.463481 9.337847 11.624805 10.617907 11.682218 2.489449 5.019535 5.922633 4.070325 3.724639 0.000000 7.114380 13.298161 3.361756 4.181968 8.719348 5.225420 5.203032 5.512809 4.411020 2.151340 5.456613 2.886519 5.333154 1.093555 6.483077 5.428748 7.492639 6.586169 7.528455 5.406723 5.355305 9.629241 10.916717 9.460584 11.946204 10.626211 11.802774 2.503428 5.886041 6.319352 3.071599 3.003156 1.770163 0.000000 6.377558 11.906684 2.664620 3.861444 7.115129 5.278649 5.409946 6.222417 3.734396 2.155673 5.033740 2.810169 4.199653 1.092805 5.383856 3.974886 6.185687 4.988675 6.007546 5.789031 5.961029 8.077755 9.373478 7.971769 10.442214 9.199698 10.352748 3.068337 5.307772 5.873905 3.520955 2.504744 1.774895 1.779092 0.000000 4.908338 10.044090 2.276507 3.824395 4.494885 4.670774 4.971501 6.564771 2.685474 3.480859 3.656115 3.994869 2.133595 3.749856 3.363896 1.081216 3.854254 2.140661 3.380012 5.735530 6.102731 5.708972 6.795803 6.117894 8.050124 7.482379 8.335781 4.297463 3.403167 4.337422 5.078877 3.868802 3.830047 4.814189 3.341659 0.000000 2.774418 5.776547 5.810345 5.055239 2.704823 6.606668 7.680424 8.493069 4.731611 6.737857 5.244965 6.038991 3.415085 7.612551 2.146585 3.853815 1.080839 3.398969 2.156481 7.201246 8.681172 2.616311 3.360214 2.855859 4.129292 3.722319 4.267621 7.461471 5.440689 4.762687 6.799565 5.755765 8.178581 8.405850 7.154034 4.934993 0.000000 5.619619 8.361065 4.692793 5.681854 2.556145 6.827932 7.263875 8.857430 4.690611 5.823193 5.564894 5.990848 3.425025 5.953045 3.857967 2.159117 3.390009 1.082544 2.141352 7.884070 8.460543 3.889038 4.892006 4.540672 6.194219 5.918889 6.614290 6.721887 5.224583 5.904493 7.064841 5.558804 6.085855 6.946466 5.253249 2.488299 4.287027 0.000000 4.157381 12.226461 4.150886 2.779298 8.606294 2.135646 3.238970 2.150451 3.393766 4.010465 2.846959 3.605344 4.644793 5.484137 4.959378 5.880570 6.330142 7.079265 7.266913 1.078058 3.154826 9.191076 10.073394 9.219140 10.915683 10.123940 10.927015 3.554035 3.831027 2.749022 3.432396 4.586329 5.974634 5.766197 6.089710 6.044942 6.797698 8.021688 0.000000 7.585333 15.436490 4.842432 5.429896 10.673167 3.132007 2.100478 2.154498 5.217302 4.634632 4.472856 5.528201 6.648275 5.477413 7.616742 7.253320 8.916957 8.600335 9.350456 3.137765 1.079288 11.655117 12.552413 11.958753 13.666307 13.116053 13.915586 3.619429 4.630757 5.167300 5.521652 6.562383 5.216722 5.707474 6.468347 6.799621 9.693570 9.195193 4.167806 0.000000 6.440312 4.887713 8.504278 8.474144 2.581386 9.575179 10.377596 11.678751 7.756361 9.678696 8.127270 9.328902 6.271671 10.261302 5.465991 5.920946 4.140567 4.737887 3.669339 10.453044 11.572009 2.139005 1.082766 3.394127 2.160864 3.875992 3.393614 10.463559 7.873754 7.786536 10.240410 8.944260 10.579873 11.194087 9.637339 6.801747 3.794799 4.857264 10.244650 12.476717 0.000000 5.072685 4.880999 6.833331 6.334323 2.662985 8.531248 9.489894 10.299776 6.191258 7.500088 7.249095 6.744187 4.833183 7.872415 4.107749 4.679230 3.079465 3.820596 2.882876 9.095481 10.455102 2.148736 3.397901 1.082995 3.877788 2.154081 3.391440 8.471879 7.468396 7.076971 7.507699 5.999708 8.525546 8.543696 7.072817 5.558780 2.982485 4.221498 8.713664 11.407122 4.279623 0.000000 7.599519 2.862638 10.446642 10.003259 4.528689 11.388478 12.346359 13.371147 9.554004 11.480111 9.969640 10.870436 8.097612 12.108903 7.038381 7.964684 5.702752 6.830786 5.580198 12.083379 13.454871 3.392095 2.155102 3.877052 1.082226 3.402167 2.148867 12.284872 9.891966 9.467020 11.661181 10.404468 12.570724 12.946463 11.442967 8.927980 4.973252 7.037230 11.691313 14.425570 2.501602 4.959992 0.000000 6.464927 2.861015 9.122351 8.251294 4.568748 10.510163 11.594923 12.168393 8.317512 9.697357 9.252587 8.735245 7.027335 10.147628 6.029043 7.077079 4.972332 6.218515 5.086525 10.913456 12.491232 3.392749 3.875650 2.153008 3.401612 1.082279 2.150088 10.622794 9.558704 8.877582 9.334500 7.997281 10.882921 10.720775 9.369582 8.008471 4.371727 6.605323 10.358796 13.495285 4.958255 2.491230 4.290307 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4495205 0.0624951 0.0602001 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 9.07D-07 NBFU= 1217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1308 1308 1308 1308 1308 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94836196911 -2045.03354171975 -0.085179750641 -2045.03327311060 0.000268609153 -2045.03414886536 -0.000875754760 -2045.03419297930 -0.000044113940 -2045.03420587909 -0.000012899795 -2045.03420722573 -0.000001346634 -2045.03420732592 -0.000000100191 -2045.03420734279 -0.000000016869 -2045.03420734339 -0.000000000604 -2045.03420734346 -0.000000000068 -2045.03420734363 -0.000000000165 -2045.03420734 12 2.037821569649e+03 -1.017540320683e+04 3.408761379787e+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. PT54991.300S Mon Jul 5 17:36:16 2021 GINC-DEPAZ01 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0342073 RMSD=4.988e-09 Dipole=-0.504262,-1.0849064,-0.443737 Quadrupole=-8.9809233,0.6417438,8.3391795,-10.830242,-10.8461402,1.3720735 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.1615727552 2.1053891424 -0.310744833 0 -7.7053309665 -0.5147493218 -1.6782456474 0 3.4121354317 -0.6996050992 0.3181729756 0 2.6016020609 0.9926383129 -0.9793256452 0 -2.6651864922 -2.1777983304 0.9109767542 0 4.0253442596 1.9281364584 1.2884175151 0 5.0824693953 1.4427121647 1.9923139712 0 5.7582268822 3.0551238207 0.5513906999 0 2.4361444984 0.3263841584 0.2698348826 0 4.3168100363 -0.5424472976 -0.7925736916 0 2.703944655 1.3433942799 1.4022081594 0 3.4237570145 0.1654898388 -1.80481932 0 1.0425511141 -0.2916455227 0.4109000613 0 4.845041376 -1.9000598346 -1.2047924531 0 -0.1471156659 0.4095669952 0.1773457255 0 0.9214277235 -1.626904577 0.8167318885 0 -1.3968641298 -0.1889827948 0.3189821199 0 -0.3106426077 -2.2469519896 0.9644324592 0 -1.4728427701 -1.5242161083 0.7069392215 0 4.4542285112 2.8828840498 0.4316089832 0 6.0921434107 2.1522214354 1.5174511796 0 -3.8163386026 -1.7371104098 0.2796275473 0 -4.9295792156 -1.4740332027 1.06972342 0 -3.8863140588 -1.6365226942 -1.1087366492 0 -6.1303491333 -1.1020224129 0.4691995555 0 -5.0814060355 -1.2567871911 -1.7110924985 0 -6.1946720825 -0.9925998532 -0.9163081622 0 5.1381086096 0.11589127 -0.4871683748 0 2.6497018353 0.8280185349 2.3593351703 0 1.9581752844 2.1358435879 1.371614485 0 3.9643949403 0.8108021512 -2.4972083898 0 2.8097858667 -0.5527715109 -2.3632210149 0 5.3951144912 -2.3579666041 -0.3807270859 0 5.5254898697 -1.7972345912 -2.0546622995 0 4.0225222319 -2.561738702 -1.4873980982 0 1.8287137983 -2.1841049049 1.0048467374 0 -2.293013417 0.3846565823 0.1290676239 0 -0.3882966162 -3.2814907201 1.2736270003 0 3.7900483877 3.395441662 -0.245412919 0 7.0986996419 2.0216601312 1.8844124223 0 -4.8481757935 -1.5661635289 2.1454868665 0 -3.0110466781 -1.8514933701 -1.7092132884 0 -7.0054854968 -0.8951781072 1.07133382 0 -5.1520099686 -1.1740274451 -2.7878899531