Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization difenoconazole_RR CONF101 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-2508516/Gau-19396.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508516/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF101/op #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 CONF101 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 1.7277 1.7269 1.3937 1.418 1.4025 1.4112 1.3588 1.3647 1.3363 1.4363 1.3424 1.3099 1.3077 1.3511 1.5368 1.524 1.5201 1.5099 1.0978 1.0876 1.0914 1.09 1.098 1.3947 1.3909 1.0906 1.0903 1.0889 1.3851 1.3842 1.0808 1.3861 1.0813 1.3873 1.0816 1.0785 1.0787 1.3855 1.3887 1.3856 1.0815 1.3844 1.0819 1.3849 1.0807 1.3861 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 109.9183 107.9051 120.1362 121.4413 109.583 128.7053 102.6983 102.5371 107.0838 111.4277 110.1937 106.9522 110.9166 110.1851 101.7877 110.133 109.7798 114.9339 110.2293 109.6865 111.5084 107.9668 109.3634 110.6553 109.1308 108.1453 102.7557 108.7989 111.265 113.5981 111.412 108.8935 123.3617 119.6847 116.9467 110.1612 111.207 110.9572 108.4414 107.6438 108.3172 121.7497 116.6113 121.627 122.5508 118.9458 118.4991 119.8345 120.3516 119.8127 119.0331 119.8064 121.1581 116.5725 123.3954 119.9986 110.2603 123.2024 126.5361 114.9183 121.771 123.3095 117.6908 121.9913 120.25 119.9681 119.7093 120.3207 119.7758 120.5745 119.6487 119.6946 120.0813 120.2228 119.841 119.9937 120.163 119.8167 119.7167 120.4663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4.5401 -112.0944 125.2697 -22.2159 -144.5724 94.5549 17.1101 136.6633 -103.1594 -30.0981 -150.8045 89.2267 149.0605 -33.0494 134.7383 -48.2524 175.0467 0.5282 -92.9057 28.8552 146.3059 80.4718 -157.7674 -40.3167 -0.5633 179.8164 -174.5686 5.8111 -0.3424 179.2581 0.3247 179.9293 0.0187 -179.5749 56.2611 -63.9302 177.1855 -60.4535 179.3552 60.4709 178.902 58.7106 -60.1737 48.4096 -132.5761 166.8123 -14.1734 -74.9534 104.0608 31.3352 148.6867 -87.8872 150.333 -92.3155 31.1106 -85.1089 32.2425 155.6686 179.5456 59.2856 -61.3515 65.3169 -54.9431 -175.5802 -59.5258 -179.7859 59.577 0.8701 179.5715 -178.1693 0.5322 179.899 0.6585 -1.0245 179.735 179.1039 -1.2955 0.3389 179.9396 0.6284 -178.8155 179.8721 0.4282 177.2059 -0.7602 -2.397 179.637 -177.5311 0.2899 1.905 179.7261 176.8909 -2.6066 -0.1727 -179.6703 -177.303 2.3311 -0.3687 179.2653 0.6445 -179.7589 -179.8611 -0.2644 0.4346 179.8923 -179.2029 0.2549 179.608 -0.5799 0.0119 179.824 179.8515 0.0392 0.3947 -179.4176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2694.2305102955 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= 1.20D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.77D-07 NBFU= 709 Berny optimization. local minimum Step number 19 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00397 0.00438 0.00562 0.00748 0.00959 0.01109 0.01553 0.01835 0.02188 0.02235 0.02252 0.02256 0.02268 0.02270 0.02271 0.02277 0.02278 0.02280 0.02281 0.02282 0.02284 0.02285 0.02286 0.02316 0.02413 0.02597 0.02603 0.03502 0.04095 0.04134 0.04522 0.04895 0.05228 0.05479 0.05789 0.05857 0.05873 0.06080 0.06895 0.08351 0.09273 0.09722 0.10585 0.10912 0.11139 0.12767 0.14890 0.15372 0.15527 0.15964 0.15990 0.15997 0.16000 0.16000 0.16001 0.16003 0.16007 0.16026 0.16187 0.16394 0.19276 0.20872 0.22000 0.22377 0.22432 0.23093 0.23391 0.23568 0.24125 0.24188 0.24347 0.24925 0.24975 0.25007 0.25750 0.26522 0.27706 0.29015 0.29879 0.31423 0.32636 0.32788 0.33442 0.33937 0.34529 0.34645 0.34749 0.34804 0.34837 0.34949 0.35201 0.35736 0.35783 0.35814 0.35856 0.35893 0.35906 0.36074 0.36216 0.36263 0.37418 0.39348 0.40558 0.40781 0.42650 0.43475 0.43556 0.43682 0.44219 0.45290 0.47504 0.47700 0.47863 0.48077 0.48208 0.48216 0.48430 0.49538 0.50533 0.52327 0.54245 0.54859 0.57435 0.62124 0.66039 -6.35216457e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.32462 3.32295 2.67217 2.72007 2.69936 2.70555 2.59993 2.61561 2.56865 2.73934 2.55649 2.49829 2.49523 2.57794 2.92148 2.89194 2.88131 2.86075 2.07147 2.05364 2.06225 2.05998 2.07347 2.65196 2.64019 2.06674 2.06467 2.06219 2.62662 2.62822 2.04442 2.63113 2.04372 2.63203 2.04435 2.03721 2.03946 2.62758 2.63392 2.63257 2.04615 2.62905 2.04653 2.62922 2.04514 2.63257 2.04529 1.90364 1.88291 2.09370 2.11925 1.91016 2.24808 1.78934 1.79190 1.86308 1.95381 1.91639 1.85568 1.93943 1.93373 1.76796 1.90542 1.90378 2.02497 1.92251 1.93019 1.94978 1.88047 1.90581 1.92466 1.89052 1.91245 1.79552 1.88560 1.92700 1.98854 1.94108 1.92143 2.16037 2.07973 2.04304 1.92332 1.92795 1.92246 1.90380 1.89047 1.89514 2.13030 2.03114 2.12171 2.13782 2.06001 2.08529 2.08916 2.10853 2.08549 2.07502 2.10262 2.10553 2.02318 2.15957 2.09956 1.92642 2.13985 2.21686 2.00692 2.12384 2.15237 2.05509 2.11816 2.10792 2.08991 2.08053 2.11274 2.08792 2.09131 2.10396 2.08305 2.10382 2.09630 2.08449 2.10324 2.09542 2.08605 2.08412 2.11301 0.20255 -1.82124 2.30655 -0.49548 -2.64042 1.53183 0.20655 2.29493 -1.88263 -0.50311 -2.61154 1.56962 2.73780 -0.44897 2.22901 -0.98045 3.04359 0.00693 -1.67403 0.44249 2.51837 1.34048 -2.82618 -0.75031 -0.00757 3.12266 -3.03422 0.09601 -0.00431 3.12738 0.00456 -3.12505 -0.00003 -3.13154 0.97223 -1.11848 3.07198 -1.05605 3.13643 1.04371 3.11783 1.02712 -1.06560 0.91726 -2.23452 2.97439 -0.17740 -1.24986 1.88154 0.59858 2.63496 -1.46429 2.65890 -1.58789 0.59604 -1.41490 0.62149 2.80542 3.12432 1.01945 -1.07407 1.14141 -0.96346 -3.05698 -1.06412 3.11420 1.02068 0.00843 3.14146 -3.12317 0.00986 3.13863 0.00950 -0.01248 3.14158 3.13141 -0.01248 -0.00209 3.13721 0.00714 -3.12911 3.13609 -0.00015 3.09441 -0.00367 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-0.00006 -0.00003 -0.00006 -0.00005 0.00038 0.00035 0.00037 0.00039 0.00035 0.00037 0.00038 0.00035 0.00037 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00002 0.00005 0.00002 -0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00005 0.00006 -0.00002 -0.00006 0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 3.32460 3.32292 2.67219 2.72007 2.69930 2.70556 2.59994 2.61562 2.56863 2.73935 2.55648 2.49829 2.49523 2.57792 2.92149 2.89194 2.88130 2.86076 2.07147 2.05363 2.06225 2.05998 2.07346 2.65196 2.64020 2.06673 2.06467 2.06219 2.62662 2.62821 2.04442 2.63112 2.04372 2.63203 2.04435 2.03721 2.03946 2.62756 2.63393 2.63258 2.04615 2.62904 2.04653 2.62922 2.04514 2.63258 2.04529 1.90365 1.88294 2.09366 2.11928 1.91016 2.24805 1.78935 1.79190 1.86307 1.95374 1.91641 1.85569 1.93943 1.93378 1.76797 1.90542 1.90377 2.02496 1.92251 1.93020 1.94970 1.88046 1.90582 1.92466 1.89056 1.91249 1.79551 1.88559 1.92701 1.98851 1.94109 1.92144 2.16038 2.07972 2.04304 1.92334 1.92797 1.92242 1.90381 1.89047 1.89513 2.13032 2.03113 2.12171 2.13782 2.06000 2.08530 2.08915 2.10854 2.08550 2.07501 2.10264 2.10552 2.02316 2.15957 2.09957 1.92641 2.13983 2.21688 2.00692 2.12384 2.15238 2.05511 2.11812 2.10793 2.08990 2.08053 2.11274 2.08792 2.09129 2.10398 2.08306 2.10382 2.09630 2.08448 2.10325 2.09541 2.08605 2.08412 2.11302 0.20252 -1.82124 2.30652 -0.49544 -2.64038 1.53186 0.20657 2.29487 -1.88263 -0.50310 -2.61149 1.56965 2.73820 -0.44850 2.22854 -0.98091 3.04366 0.00701 -1.67422 0.44224 2.51817 1.34028 -2.82644 -0.75051 -0.00768 3.12261 -3.03432 0.09597 -0.00433 3.12735 0.00464 -3.12502 -0.00007 -3.13157 0.97217 -1.11847 3.07193 -1.05606 3.13649 1.04369 3.11780 1.02716 -1.06564 0.91731 -2.23447 2.97444 -0.17734 -1.24977 1.88163 0.59854 2.63490 -1.46434 2.65886 -1.58797 0.59598 -1.41493 0.62143 2.80537 3.12470 1.01980 -1.07370 1.14179 -0.96311 -3.05661 -1.06374 3.11455 1.02105 0.00840 3.14143 -3.12320 0.00983 3.13863 0.00947 -0.01247 3.14155 3.13146 -0.01246 -0.00203 3.13723 0.00714 -3.12913 3.13612 -0.00015 3.09443 -0.00372 -0.04486 3.14017 -3.09335 0.00126 0.04291 3.13752 3.07810 -0.05912 0.00395 -3.13327 -3.08266 0.05993 -0.01096 3.13163 0.00532 -3.14034 -3.14073 -0.00320 0.00859 3.14015 -3.13401 -0.00245 3.13511 -0.00766 -0.00244 3.13798 3.14109 0.00067 0.00948 -3.13094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001634 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.524366e-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 1.7593 1.7584 1.4141 1.4394 1.4284 1.4317 1.3758 1.3841 1.3593 1.4496 1.3528 1.322 1.3204 1.3642 1.546 1.5303 1.5247 1.5138 1.0962 1.0867 1.0913 1.0901 1.0972 1.4034 1.3971 1.0937 1.0926 1.0913 1.3899 1.3908 1.0819 1.3923 1.0815 1.3928 1.0818 1.078 1.0792 1.3905 1.3938 1.3931 1.0828 1.3912 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 26 109.0705 107.8829 119.9604 121.4239 109.4444 128.8055 102.5218 102.6683 106.7465 111.9449 109.8013 106.3229 111.1214 110.7945 101.2969 109.1727 109.0784 116.0221 110.1516 110.5917 111.7144 107.743 109.1946 110.2747 108.319 109.5753 102.8755 108.0367 110.409 113.9349 111.2155 110.0897 123.78 119.1598 117.0577 110.1983 110.4636 110.1489 109.0795 108.3159 108.5834 122.0573 116.3757 121.5653 122.4878 118.0299 119.4785 119.6999 120.81 119.49 118.89 120.4713 120.638 115.9196 123.7341 120.2957 110.3755 122.6042 127.0166 114.9883 121.6873 123.3218 117.7477 121.3614 120.7748 119.7433 119.2054 121.0508 119.629 119.823 120.548 119.3503 120.54 120.1093 119.4322 120.5068 120.0584 119.5218 119.4113 121.0668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11.6053 -104.3493 132.1553 -28.389 -151.285 87.7672 11.8347 131.4897 -107.8665 -28.8263 -149.6303 89.9324 156.8646 -25.724 127.7131 -56.1759 174.3848 0.397 -95.9149 25.353 144.292 76.8037 -161.9283 -42.9894 -0.4339 178.9152 -173.8479 5.5012 -0.2468 179.1858 0.261 -179.0523 -0.0018 -179.4239 55.7044 -64.0844 176.0115 -60.5071 179.7041 59.8 178.6387 58.8499 -61.0542 52.5551 -128.0287 170.4198 -10.1641 -71.6119 107.8042 34.2958 150.9724 -83.8977 152.3439 -90.9795 34.1504 -81.0678 35.6087 160.7387 179.0101 58.41 -61.5399 65.3979 -55.2023 -175.1522 -60.9694 178.4305 58.4806 0.4831 179.9924 -178.9444 0.5649 179.83 0.544 -0.7149 179.9991 179.4163 -0.7151 -0.1195 179.7491 0.4089 -179.2846 179.6849 -0.0086 177.2966 -0.2102 -2.5738 179.9194 -177.2325 0.071 2.4605 179.764 176.3619 -3.3874 0.2269 -179.5224 -176.6229 3.4344 -0.6289 179.4284 0.3048 -179.9284 -179.9507 -0.1838 0.4922 179.9179 -179.5656 -0.1399 179.6283 -0.4395 -0.1396 179.7926 179.9712 0.0389 0.543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0515983899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.455448 0.000000 2.942318 11.305925 0.000000 4.519605 10.347130 2.248940 0.000000 4.981027 5.853798 6.307129 6.309276 0.000000 4.451057 11.964305 2.856743 2.816001 7.803676 0.000000 4.526105 13.060426 3.139097 3.840481 8.569633 1.336274 0.000000 6.481768 13.730618 4.420748 4.086678 9.848556 2.174340 2.243372 0.000000 3.148110 10.254042 1.393652 1.402515 5.686237 2.458314 3.283595 4.294573 0.000000 4.312969 12.075063 1.417959 2.291200 7.286421 3.321417 3.564540 4.223172 2.302029 0.000000 3.438441 10.645889 2.422582 2.363411 6.394023 1.436309 2.418868 3.571157 1.536799 3.347101 0.000000 5.001833 11.177660 2.280801 1.411211 6.922369 3.633408 4.337509 4.481577 2.274988 1.520124 3.471977 0.000000 2.732407 8.938296 2.393995 2.411603 4.162410 3.789227 4.599360 5.755947 1.524009 3.434917 2.510111 3.219765 0.000000 4.762314 12.718193 2.400864 3.624370 7.661843 4.738224 4.746479 5.513783 3.545913 1.509874 4.709178 2.554541 4.317358 0.000000 1.727699 8.942278 2.954543 3.720015 3.610574 4.550469 5.089243 6.639032 2.570124 4.215105 3.244168 4.363706 1.394696 4.815591 0.000000 3.993298 7.831740 3.544988 2.733140 3.657011 4.693337 5.700696 6.499185 2.521280 4.269567 3.451432 3.564803 1.390933 5.116421 2.374462 0.000000 2.654705 7.917541 4.279723 4.825752 2.335088 5.858686 6.440919 7.964528 3.843191 5.456506 4.490472 5.453019 2.426902 5.905148 1.385137 2.752050 0.000000 4.494646 6.629793 4.713484 4.108361 2.417828 5.976897 6.943795 7.850684 3.815519 5.499163 4.651249 4.830453 2.433591 6.153475 2.768839 1.384159 2.401775 0.000000 3.957337 6.685328 5.004576 4.979772 1.358804 6.469728 7.257361 8.499281 4.329502 5.998473 5.073595 5.643633 2.806124 6.492974 2.397954 2.388338 1.386095 1.387255 0.000000 5.723539 12.424502 3.739733 3.030529 8.673892 1.342404 2.188642 1.307657 3.272121 3.755010 2.505271 3.742833 4.652743 5.208224 5.630545 5.293978 6.900623 6.630449 7.333026 0.000000 5.800209 14.029873 4.050704 4.418893 9.726969 2.066666 1.309934 1.351088 4.223350 4.060323 3.447911 4.743344 5.657524 5.203541 6.293265 6.640325 7.655548 7.949986 8.392404 2.074231 0.000000 6.175359 4.490752 7.324838 6.977561 1.364747 8.553666 9.443670 10.544509 6.528450 8.243520 7.142053 7.686157 5.037435 8.721675 4.716539 4.244672 3.540742 2.885339 2.360282 9.307536 10.554507 0.000000 7.324504 3.985679 8.370208 7.986726 2.353641 9.779207 10.676565 11.722066 7.646213 9.180018 8.388315 8.556451 6.163777 9.519923 5.873295 5.282036 4.671402 3.899252 3.486553 10.486765 11.764632 1.385530 0.000000 6.492750 3.985614 7.597411 7.014738 2.408103 8.358738 9.330353 10.315494 6.607921 8.559042 6.961945 7.929506 5.213589 9.248947 5.039398 4.372272 4.039946 3.171887 2.944152 9.042981 10.407532 1.388652 2.405534 0.000000 8.558114 2.697932 9.519414 8.915986 3.626602 10.719854 11.695669 12.609140 8.685168 10.294939 9.341814 9.551799 7.243784 10.712353 7.067041 6.239385 5.909287 4.883348 4.675114 11.339442 12.746490 2.399491 1.385609 2.777237 0.000000 7.855947 2.697580 8.841927 8.049090 3.660334 9.436303 10.476297 11.306894 7.780455 9.738541 8.080091 8.986482 6.448853 10.465874 6.387298 5.483181 5.421571 4.317613 4.281926 10.012601 11.500275 2.398856 2.774187 1.384445 2.405430 0.000000 8.785026 1.726947 9.723253 8.936361 4.127038 10.558481 11.598394 12.411340 8.737438 10.540955 9.198438 9.739413 7.359744 11.137408 7.280263 6.317857 6.215473 5.048465 4.987909 11.116251 12.618739 2.763806 2.395662 2.397462 1.384935 1.386128 0.000000 4.886685 12.915407 2.066260 2.757485 8.229014 2.950996 2.969941 3.372275 2.850602 1.097834 3.445895 2.161044 4.216104 2.145170 5.000267 5.094567 6.314791 6.390918 6.912016 3.195028 3.184060 9.163015 10.154115 9.379194 11.241423 10.540000 11.410269 0.000000 2.770460 10.760228 2.731517 3.315416 6.265702 2.051729 2.529652 4.195706 2.173432 3.912665 1.087603 4.308245 2.748476 5.100039 2.989221 3.875840 4.200597 4.886163 5.014390 3.315517 3.759569 7.100422 8.395476 6.934690 9.397504 8.115118 9.267551 4.031449 0.000000 4.117537 9.974799 3.345984 2.608658 6.250424 2.072082 3.246419 3.954732 2.156887 4.172978 1.091366 3.943865 2.738631 5.576041 3.588524 3.289783 4.631636 4.410767 4.977130 2.733051 4.108569 6.808781 8.074843 6.442147 8.903703 7.449074 8.620185 4.304813 1.764446 0.000000 6.030847 11.796251 3.215330 2.042273 7.871963 3.971708 4.675658 4.288581 3.172075 2.196670 4.112544 1.089963 4.211424 3.115483 5.415649 4.412808 6.497692 5.678998 6.606638 3.706072 4.789459 8.546659 9.379758 8.725106 10.300263 9.699235 10.439217 2.403224 5.047847 4.483865 0.000000 5.163826 10.677607 2.784570 2.078696 6.422864 4.604230 5.313168 5.577511 2.794921 2.175994 4.203844 1.097967 3.245568 2.657758 4.314125 3.334306 5.201052 4.411768 5.237694 4.794191 5.806009 7.176679 7.914979 7.567792 8.923594 8.608868 9.231231 3.052456 4.954056 4.602903 1.780052 0.000000 5.847946 13.390382 3.343887 4.139423 8.528445 5.343362 5.351115 5.744502 4.360662 2.145765 5.491296 2.855412 5.210380 1.090627 5.829768 5.861213 6.892845 6.916691 7.374112 5.577291 5.573071 9.531163 10.262274 10.063360 11.415344 11.229824 11.854393 2.476081 5.994064 6.304038 3.052730 2.928848 0.000000 4.595535 12.039329 2.673298 3.807349 6.926139 5.338134 5.484834 6.366529 3.669707 2.158578 5.026912 2.793087 4.053266 1.090295 4.440959 4.718400 5.345914 5.578219 5.849658 5.893831 6.087967 8.001549 8.704348 8.651991 9.920291 9.868093 10.443373 3.061790 5.370156 5.813712 3.517739 2.472343 1.769328 0.000000 4.616761 13.377990 2.684778 4.379838 8.081728 4.938815 4.659561 5.705804 4.025516 2.154421 4.990431 3.490232 4.799400 1.088904 5.050079 5.785928 6.161764 6.782577 6.940488 5.551010 5.146696 9.229778 10.066974 9.775304 11.311925 11.047607 11.753523 2.487392 5.184415 5.968844 4.056878 3.692632 1.759287 1.766548 0.000000 4.863816 8.046202 3.813983 2.337535 4.534465 4.632766 5.767614 6.182325 2.695440 4.236080 3.591861 3.199711 2.134921 5.197856 3.357693 1.080772 3.832758 2.124040 3.361292 4.959997 6.535659 4.920798 5.856535 4.925292 6.669585 5.859982 6.663108 4.976179 4.269357 3.295220 3.842646 3.009122 5.783522 4.900113 5.999068 0.000000 2.773826 8.206778 4.972399 5.800756 2.547034 6.579360 7.010683 8.711638 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10.618723 3.106007 2.089882 2.142394 5.156340 4.713709 4.433402 5.565753 6.576904 5.650670 7.106984 7.624745 8.475842 8.922161 9.295983 3.115222 1.078729 11.500599 12.710052 11.389169 13.726849 12.508557 13.627530 3.752753 4.608154 5.142594 5.571004 6.610528 5.945310 6.607545 5.427825 7.556815 9.019796 9.741531 4.143408 0.000000 7.386002 4.843208 8.423327 8.214808 2.570319 10.111593 10.938978 12.048400 7.856784 9.176789 8.740735 8.622976 6.377907 9.344329 6.009801 5.582714 4.792059 4.241458 3.723486 10.854005 12.034030 2.138864 1.081540 3.383080 2.145399 3.855701 3.378988 10.199982 8.737031 8.547510 9.470451 7.891430 10.063179 8.450479 9.864720 6.196876 4.888496 3.899693 10.587622 12.943051 0.000000 5.856238 4.835099 7.016744 6.461439 2.671923 7.525807 8.485451 9.502171 5.966699 8.054773 6.135510 7.497077 4.648891 8.863054 4.481884 3.960061 3.647491 2.991385 2.785763 8.239263 9.569207 2.151131 3.388725 1.081929 3.859092 2.137568 3.376312 8.797358 6.057003 5.573561 8.297968 7.275936 9.715008 8.370198 9.344371 4.548085 4.061976 2.980925 7.924585 10.545203 4.279406 0.000000 9.461863 2.844200 10.374288 9.771693 4.493489 11.689508 12.662681 13.552149 9.591329 11.087594 10.322930 10.319181 8.155223 11.416655 7.980239 7.129708 6.807385 5.779217 5.583166 12.288283 13.702354 3.379548 2.142194 3.857951 1.080718 3.384793 2.143080 12.063493 10.399789 9.907897 11.044213 9.620006 12.076214 10.573295 12.032733 7.519975 6.980407 5.090369 11.855319 14.679369 2.473304 4.939791 0.000000 8.310365 2.842079 9.250704 8.331675 4.542717 9.524576 10.599317 11.330644 8.097591 10.158841 8.218156 9.377817 6.870455 11.006690 6.888807 5.926378 6.044292 4.917486 4.993122 10.035827 11.580867 3.379423 3.855001 2.140310 3.384286 1.080824 2.143611 10.883790 8.262646 7.478584 10.035340 9.100705 11.767246 10.489960 11.591457 6.211045 6.419658 4.406986 9.533912 12.599437 4.936514 2.459972 4.276598 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3859014 0.0631006 0.0605393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.633832 0.000000 3.045920 11.352351 0.000000 4.601973 10.356421 2.281225 0.000000 5.018920 5.905439 6.338975 6.353023 0.000000 4.466044 12.191708 2.891273 2.836236 7.868569 0.000000 4.558925 13.318697 3.225236 3.914655 8.655986 1.359272 0.000000 6.516142 13.944797 4.434436 4.095715 9.921895 2.194891 2.265503 0.000000 3.195565 10.337497 1.414053 1.428437 5.717124 2.479854 3.347530 4.318084 0.000000 4.463916 12.126064 1.439400 2.312459 7.417795 3.223692 3.517042 4.055852 2.324107 0.000000 3.433064 10.871564 2.454295 2.381554 6.448314 1.449596 2.450213 3.604508 1.545982 3.306940 0.000000 5.146207 11.188195 2.292705 1.431717 7.055645 3.585588 4.342936 4.365692 2.312195 1.524722 3.469607 0.000000 2.772268 9.018476 2.409909 2.440867 4.187108 3.821862 4.663355 5.793634 1.530349 3.510907 2.532172 3.307874 0.000000 4.996250 12.825624 2.407251 3.667671 7.915373 4.624985 4.647126 5.268713 3.596630 1.513845 4.688164 2.577168 4.461805 0.000000 1.759315 9.055859 3.004283 3.766144 3.628883 4.574976 5.142373 6.676373 2.588352 4.337363 3.249986 4.485216 1.403358 5.032960 0.000000 4.039539 7.868273 3.534882 2.737480 3.684734 4.746834 5.780852 6.551061 2.525373 4.320009 3.503288 3.627645 1.397131 5.238086 2.388548 0.000000 2.683258 8.028164 4.320733 4.868032 2.346516 5.895590 6.502834 8.012717 3.863252 5.586363 4.512285 5.581257 2.437934 6.149680 1.389949 2.767166 0.000000 4.540952 6.646321 4.714015 4.120801 2.441548 6.036454 7.028535 7.911404 3.827375 5.576450 4.706310 4.914903 2.444107 6.323140 2.783621 1.390793 2.415588 0.000000 3.993346 6.747727 5.023210 5.005894 1.375825 6.517824 7.330410 8.554042 4.343849 6.107868 5.111683 5.755402 2.814440 6.715347 2.405875 2.397075 1.392332 1.392808 0.000000 5.743715 12.628920 3.734942 3.008385 8.735473 1.352835 2.214063 1.320417 3.273571 3.585612 2.527727 3.615100 4.674249 5.005595 5.651134 5.334155 6.934011 6.679914 7.374772 0.000000 5.841902 14.274176 4.109004 4.474346 9.813125 2.091561 1.322037 1.364187 4.275735 3.958101 3.484447 4.698884 5.715725 5.016397 6.346893 6.712200 7.718361 8.028661 8.463160 2.096324 0.000000 6.267418 4.523310 7.357128 7.001987 1.384123 8.669324 9.584817 10.658168 6.572724 8.342909 7.253096 7.772295 5.077412 8.921833 4.771015 4.264883 3.595437 2.888882 2.389711 9.410302 10.688636 0.000000 7.356762 4.022307 8.304340 7.939335 2.375127 9.833571 10.750349 11.765088 7.618000 9.185638 8.445079 8.553908 6.139208 9.615580 5.869835 5.242902 4.680588 3.859970 3.481414 10.526266 11.826241 1.390454 0.000000 6.673931 4.021416 7.729399 7.104072 2.422098 8.583317 9.585485 10.540837 6.740970 8.725214 7.178933 8.068652 5.334862 9.503424 5.173037 4.459920 4.156213 3.221550 3.013122 9.252625 10.657357 1.393812 2.420603 0.000000 8.627409 2.727444 9.465485 8.865368 3.654046 10.815046 11.812797 12.687819 8.675055 10.288351 9.441367 9.526135 7.238768 10.780746 7.091333 6.209284 5.945468 4.850028 4.685985 11.414911 12.848140 2.407502 1.393097 2.794785 0.000000 8.049387 2.727400 8.959153 8.117927 3.682931 9.685096 10.757020 11.553949 7.909126 9.872674 8.321231 9.085285 6.564099 10.674723 6.521660 5.556622 5.538724 4.352299 4.345140 10.244378 11.774088 2.407401 2.793130 1.391236 2.424234 0.000000 8.918383 1.758428 9.746132 8.933032 4.147202 10.735513 11.803384 12.578428 8.791197 10.588529 9.373696 9.756072 7.409335 11.254795 7.357185 6.330612 6.290075 5.039948 5.019675 11.273963 12.811864 2.764889 2.403448 2.404373 1.391326 1.393093 0.000000 4.944208 12.924466 2.074834 2.737807 8.286379 2.733924 2.816169 3.115794 2.803164 1.096173 3.295022 2.162858 4.213602 2.158839 5.032793 5.083996 6.359270 6.403872 6.945228 2.920416 2.993441 9.199582 10.112673 9.476827 11.192909 10.614928 11.410038 0.000000 2.729550 11.050297 2.756490 3.333831 6.325811 2.059730 2.538551 4.227103 2.176104 3.875417 1.086739 4.310456 2.767241 5.081731 2.986516 3.931770 4.222169 4.949742 5.059416 3.341678 3.783397 7.240848 8.482163 7.195860 9.540392 8.411458 9.496593 3.879181 0.000000 4.100163 10.242675 3.368767 2.601905 6.311064 2.081459 3.268735 3.993307 2.154424 4.128833 1.091297 3.932903 2.757067 5.562642 3.584751 3.354997 4.648566 4.478763 5.019079 2.763942 4.142063 6.937329 8.166980 6.672066 9.045072 7.714666 8.832257 4.144719 1.779503 0.000000 6.160147 11.772614 3.240716 2.050510 7.996648 3.894251 4.658042 4.128184 3.198214 2.204927 4.083742 1.090096 4.282778 3.132492 5.519933 4.464846 6.611447 5.753270 6.706398 3.531164 4.718284 8.617427 9.370545 8.834864 10.259847 9.764920 10.429575 2.425224 5.023821 4.435739 0.000000 5.327660 10.668635 2.754668 2.085513 6.596625 4.566675 5.316596 5.462886 2.824564 2.177045 4.215868 1.097234 3.350687 2.698306 4.462814 3.416899 5.365401 4.526517 5.387693 4.681453 5.755557 7.281968 7.922138 7.716506 8.894197 8.704169 9.239444 3.062673 4.971411 4.619592 1.792742 0.000000 6.078741 13.490178 3.358840 4.183042 8.813172 5.195783 5.212568 5.426144 4.410921 2.152007 5.451925 2.883649 5.361476 1.093670 6.052405 5.998297 7.152882 7.108778 7.619701 5.321109 5.325248 9.751401 10.384266 10.322402 11.498819 11.436515 11.974528 2.503783 5.956279 6.269040 3.074343 2.993491 0.000000 4.876621 12.168195 2.654843 3.857136 7.241940 5.269850 5.427095 6.166112 3.738426 2.154519 5.050271 2.811096 4.237641 1.092575 4.714257 4.876851 5.655215 5.795460 6.133170 5.736442 5.943505 8.248504 8.835839 8.949611 10.016360 10.111160 10.589022 3.066810 5.402075 5.854267 3.528750 2.505433 1.780737 0.000000 4.821020 13.493002 2.674267 4.403097 8.305661 4.788001 4.508752 5.435050 4.042940 2.149579 4.928305 3.502999 4.904293 1.091266 5.231524 5.874074 6.374782 6.920078 7.130989 5.326051 4.915512 9.413357 10.149311 10.019005 11.375536 11.253851 11.870409 2.486005 5.119193 5.915030 4.070346 3.722419 1.771184 1.773277 0.000000 4.901002 8.073038 3.768581 2.301721 4.573831 4.678066 5.836809 6.221749 2.678510 4.226919 3.640751 3.201373 2.131432 5.241376 3.366337 1.081861 3.849011 2.141399 3.377974 4.991018 6.594372 4.944701 5.820350 5.013067 6.635696 5.931887 6.671842 4.923990 4.321677 3.371361 3.841702 3.018127 5.841877 4.967558 6.015958 0.000000 2.801322 8.334597 5.030560 5.850993 2.543856 6.616483 7.072266 8.763091 4.740610 6.351777 5.266949 6.511150 3.418797 6.790978 2.154404 3.848629 1.081491 3.391096 2.142600 7.745730 8.338286 3.868775 4.879036 4.510420 6.176556 5.888036 6.589034 7.098910 4.793254 5.464542 7.564568 6.298821 7.832418 6.277826 6.876825 4.930481 0.000000 5.622669 5.807648 5.610370 4.710227 2.716920 6.825958 7.902275 8.583905 4.677229 6.322032 5.549892 5.460876 3.419185 7.054140 3.865409 2.151887 3.399055 1.081821 2.155455 7.325262 8.829337 2.640492 3.395501 2.872274 4.166597 3.744598 4.299353 7.154938 5.892333 5.197873 6.180603 4.980771 7.746033 6.488169 7.742774 2.471790 4.287434 0.000000 6.209145 12.035894 4.145370 2.776543 8.571997 2.136356 3.238712 2.149340 3.413048 3.938291 2.852423 3.526355 4.670731 5.399051 5.812320 5.050229 6.995903 6.374437 7.233972 1.078043 3.154380 9.106021 10.185291 8.870063 10.975999 9.759380 10.769132 3.465269 3.825969 2.735501 3.301547 4.518929 5.653122 6.018153 5.898443 4.525687 7.895100 6.884945 0.000000 6.470421 15.309361 4.858360 5.464503 10.709120 3.131994 2.100348 2.154835 5.217981 4.635333 4.471291 5.537638 6.641988 5.465097 7.169463 7.700246 8.546055 9.004383 9.372093 3.137462 1.079234 11.638959 12.771980 11.645373 13.828886 12.788920 13.824373 3.618115 4.631890 5.174838 5.521425 6.569480 5.692263 6.457321 5.195751 7.616955 9.094198 9.833931 4.167199 0.000000 7.337305 4.888043 8.273074 8.114800 2.579218 10.080921 10.920493 12.003439 7.757481 9.119418 8.716323 8.570966 6.288334 9.380283 5.937473 5.494037 4.741748 4.169997 3.679552 10.811178 12.002269 2.138926 1.082775 3.393836 2.160831 3.875712 3.393626 10.102086 8.731228 8.565183 9.423699 7.854151 10.138734 8.520991 9.882356 6.114837 4.853504 3.830060 10.530273 12.908310 0.000000 6.085068 4.881342 7.230994 6.614292 2.664540 7.813920 8.805693 9.796125 6.167185 8.290654 6.412713 7.702545 4.829864 9.184981 4.664100 4.102753 3.791859 3.075318 2.868331 8.513795 9.887658 2.148703 3.397743 1.082975 3.877682 2.154051 3.391481 8.955016 6.380291 5.852324 8.467311 7.491507 10.035012 8.737231 9.653736 4.691090 4.186443 2.986067 8.167132 10.871206 4.279427 0.000000 9.503545 2.862991 10.270663 9.684270 4.527269 11.748673 12.740525 13.587171 9.544834 11.032063 10.391723 10.247134 8.121345 11.429513 7.980386 7.074697 6.828083 5.732980 5.586011 12.324982 13.760364 3.392471 2.155037 3.876990 1.082244 3.402027 2.148899 11.973605 10.512020 10.026012 10.960335 9.539928 12.105863 10.608256 12.042848 7.457756 7.022988 5.012919 11.871882 14.735208 2.501527 4.959901 0.000000 8.560977 2.861309 9.436607 8.450026 4.569350 9.854713 10.964937 11.664972 8.288049 10.342502 8.534617 9.517310 7.037555 11.256316 7.070908 6.042628 6.194921 4.979867 5.077222 10.350422 11.943262 3.393010 3.875397 2.153074 3.401454 1.082320 2.150014 11.007241 8.642227 7.817995 10.134038 9.229590 12.005595 10.770404 11.842695 6.326832 6.570457 4.388627 9.817987 12.970647 4.958007 2.491100 4.290229 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3893329 0.0614457 0.0592194 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= 716 716 716 716 716 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 2668.1799719898 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 -0.0513138805 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.3671614628 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 -0.0518021143 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.5131260439 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 -0.0519344681 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.1704777269 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 -0.0519872675 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.1133572129 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 -0.0518814733 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.4355772037 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 -0.0519262711 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.1413807183 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 -0.0519224107 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.6834955107 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 -0.0518901018 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.5813336373 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 -0.0518993319 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.5806335205 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 -0.0519048338 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.6480065629 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 -0.0519103456 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.7776627590 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 -0.0519147794 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.9623005788 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 -0.0519241101 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.9388391249 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 -0.0519148286 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.9597721617 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 -0.0519069861 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.9229943949 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 -0.0519011935 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.9040718864 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 -0.0518980628 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.9213596803 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 -0.0518981205 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= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.08D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33132640099 -2044.56995996026 -0.238633559267 -2044.88908278101 -0.319122820754 -2044.91628388212 -0.027201101113 -2044.93676001175 -0.020476129623 -2044.93754067616 -0.000780664416 -2044.93765751610 -0.000116839940 -2044.93766585594 -0.000008339834 -2044.93766650463 -0.000000648695 -2044.93766672185 -0.000000217218 -2044.93766673580 -0.000000013953 -2044.93766673732 -0.000000001517 -2044.93766673747 -0.000000000147 -2044.93766673747 -0.000000000006 -2044.93766673765 -0.000000000175 -2044.93766673763 0.000000000023 -2044.93766674 16 2.039055598768e+03 -1.019665441259e+04 3.418482235180e+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. -9.07812491e-01 1.53578833e-01 1.00075235e+00 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 0.007778129 -0.002385108 0.012880191 -0.012490540 0.004993118 -0.005814410 0.004988858 -0.008788225 0.009954717 -0.003831215 0.012071025 -0.009258034 -0.000697142 -0.010727233 0.006493629 -0.011915059 -0.000402850 -0.003620101 0.002717608 -0.009970212 0.016317979 0.010967029 0.008400082 -0.006541148 -0.011218907 0.003439203 0.006055201 0.009195979 -0.001713252 -0.006414953 -0.007012870 0.002428725 0.004543173 0.005855288 -0.004739064 -0.009087420 -0.000297287 0.000179139 -0.000902872 0.001949539 -0.003509049 0.000205861 -0.003628626 0.000544721 -0.002969391 0.000305914 0.002631722 -0.005116243 -0.001489995 -0.003531394 0.003269716 -0.002127093 0.000932507 -0.005102238 0.005913286 0.003847954 0.000726564 -0.009805608 0.006148208 -0.012563404 0.016937056 0.000984139 0.005931431 -0.005347669 0.002384614 -0.004066096 0.000074499 -0.005365356 -0.000531084 0.001993491 0.003997464 0.003238921 -0.002422280 -0.004348805 -0.002684279 -0.000290000 0.005516687 0.001275688 0.005248745 -0.002195537 0.002540950 -0.001227800 0.001566908 0.001274265 0.000686976 -0.001634158 -0.000271515 0.000131412 -0.000321457 -0.001837336 -0.000036072 0.001114906 0.000052794 -0.001301744 -0.000421847 0.001060969 0.001472302 0.000363311 -0.002009249 -0.002107154 -0.000276031 0.000193447 0.000331958 0.000336995 0.002075043 0.001979467 0.000675555 -0.000303217 -0.000832149 -0.000184053 -0.000051688 -0.001283454 -0.000422145 0.000595340 -0.000646855 -0.001049652 0.000100751 0.000481855 -0.000040460 0.000356064 0.001393906 -0.000704538 0.000480143 0.001479176 -0.000527541 0.000316229 -0.001090671 -0.000444353 -0.000745651 -0.000782284 0.001145337 -0.000048741 0.016937056 0.005067705 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94281134224 -2044.94284687274 -0.000035530500 -2044.94284674561 0.000000127135 -2044.94284721965 -0.000000474046 -2044.94284723959 -0.000000019934 -2044.94284724378 -0.000000004193 -2044.94284724496 -0.000000001179 -2044.94284724492 0.000000000042 -2044.94284724495 -0.000000000035 -2044.94284724499 -0.000000000038 -2044.94284724 10 2.038243333247e+03 -1.015147536787e+04 3.396419725814e+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) PT209946.500S Mon Jul 5 12:26:41 2021 -9.32418172e-01 -1.80426496e-01 9.26879302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9428472 4.742E-9 4.612E-6 -9.2620283,4.77606,4.4859683,-9.1903245,-7.4919621,3.8406139 C01 [X(C19H17Cl2N3O3)] -0.711457 -0.5372759 -0.9829681 -0.000003139 -0.000001249 -0.000000273 0.000000927 0.000000201 0.000000424 0.000005601 0.000004895 0.000002167 -0.000002320 -0.000006104 0.000017703 -0.000006320 -0.000006166 0.000002776 0.000012755 0.000000369 0.000005835 -0.000003198 0.000003018 -0.000008988 -0.000004175 0.000003126 0.000013956 -0.000006537 0.000003582 -0.000017422 -0.000001544 0.000007038 0.000001331 -0.000006712 0.000008010 0.000004146 -0.000002080 -0.000008489 -0.000002591 0.000007791 0.000000833 0.000002960 -0.000000376 -0.000003079 -0.000004354 0.000002483 0.000002358 -0.000005237 -0.000009743 -0.000005575 -0.000002576 -0.000005342 -0.000001746 0.000005486 0.000004690 0.000002479 -0.000000434 0.000013871 0.000003254 -0.000003723 0.000004560 -0.000013800 -0.000004582 -0.000003100 0.000000054 -0.000009640 -0.000004735 0.000000148 -0.000002718 0.000004752 0.000000135 0.000003794 -0.000002406 0.000002085 -0.000002161 -0.000004680 0.000003236 -0.000002880 0.000002156 0.000002254 0.000001620 0.000002117 -0.000005438 0.000000045 0.000000694 0.000001353 -0.000000705 0.000002679 -0.000001333 -0.000002027 0.000000011 0.000000218 0.000001389 0.000001952 0.000000787 0.000002236 0.000001156 0.000002537 -0.000000539 0.000001375 -0.000000504 0.000003110 0.000000732 0.000000117 -0.000001269 -0.000002316 -0.000000168 0.000000955 0.000000318 0.000001956 0.000001128 -0.000000589 0.000001146 -0.000000702 -0.000000888 -0.000000644 0.000000648 -0.000001001 -0.000001085 -0.000000232 -0.000000014 -0.000000208 0.000001105 0.000000636 0.000000556 0.000000206 0.000000374 -0.000000184 0.000000302 0.000000177 0.000000675 0.000000462 -0.000000592 -0.000000649 -0.000000732 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-DEPAZ22 PAULAPLA Optimization difenoconazole_RR CONF101 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 CONF101 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/CONF101/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 1.7593 1.7584 1.4141 1.4394 1.4284 1.4317 1.3758 1.3841 1.3593 1.4496 1.3528 1.322 1.3204 1.3642 1.546 1.5303 1.5247 1.5138 1.0962 1.0867 1.0913 1.0901 1.0972 1.4034 1.3971 1.0937 1.0926 1.0913 1.3899 1.3908 1.0819 1.3923 1.0815 1.3928 1.0818 1.078 1.0792 1.3905 1.3938 1.3931 1.0828 1.3912 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 26 109.0705 107.8829 119.9604 121.4239 109.4444 128.8055 102.5218 102.6683 106.7465 111.9449 109.8013 106.3229 111.1214 110.7945 101.2969 109.1727 109.0784 116.0221 110.1516 110.5917 111.7144 107.743 109.1946 110.2747 108.319 109.5753 102.8755 108.0367 110.409 113.9349 111.2155 110.0897 123.78 119.1598 117.0577 110.1983 110.4636 110.1489 109.0795 108.3159 108.5834 122.0573 116.3757 121.5653 122.4878 118.0299 119.4785 119.6999 120.81 119.49 118.89 120.4713 120.638 115.9196 123.7341 120.2957 110.3755 122.6042 127.0166 114.9883 121.6873 123.3218 117.7477 121.3614 120.7748 119.7433 119.2054 121.0508 119.629 119.823 120.548 119.3503 120.54 120.1093 119.4322 120.5068 120.0584 119.5218 119.4113 121.0668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11.6053 -104.3493 132.1553 -28.389 -151.285 87.7672 11.8347 131.4897 -107.8665 -28.8263 -149.6303 89.9324 156.8646 -25.724 127.7131 -56.1759 174.3848 0.397 -95.9149 25.353 144.292 76.8037 -161.9283 -42.9894 -0.4339 178.9152 -173.8479 5.5012 -0.2468 179.1858 0.261 -179.0523 -0.0018 -179.4239 55.7044 -64.0844 176.0115 -60.5071 179.7041 59.8 178.6387 58.8499 -61.0542 52.5551 -128.0287 170.4198 -10.1641 -71.6119 107.8042 34.2958 150.9724 -83.8977 152.3439 -90.9795 34.1504 -81.0678 35.6087 160.7387 179.0101 58.41 -61.5399 65.3979 -55.2023 -175.1522 -60.9694 178.4305 58.4806 0.4831 179.9924 -178.9444 0.5649 179.83 0.544 -0.7149 179.9991 179.4163 -0.7151 -0.1195 179.7491 0.4089 -179.2846 179.6849 -0.0086 177.2966 -0.2102 -2.5738 179.9194 -177.2325 0.071 2.4605 179.764 176.3619 -3.3874 0.2269 -179.5224 -176.6229 3.4344 -0.6289 179.4284 0.3048 -179.9284 -179.9507 -0.1838 0.4922 179.9179 -179.5656 -0.1399 179.6283 -0.4395 -0.1396 179.7926 179.9712 0.0389 0.543 -179.3893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00242 0.00367 0.00406 0.00587 0.00788 0.00837 0.00862 0.01314 0.01344 0.01691 0.01742 0.01775 0.01820 0.01844 0.02113 0.02151 0.02293 0.02339 0.02485 0.02488 0.02617 0.02733 0.02749 0.02936 0.02953 0.03113 0.03499 0.03675 0.03787 0.04213 0.04265 0.04464 0.04546 0.04753 0.05104 0.05239 0.05769 0.05938 0.07213 0.07256 0.08292 0.09014 0.09522 0.09906 0.10486 0.10762 0.10834 0.11119 0.11249 0.11386 0.11486 0.11566 0.11572 0.11723 0.12218 0.12323 0.12558 0.14980 0.15345 0.15910 0.16000 0.16142 0.17494 0.17655 0.17810 0.18316 0.19350 0.19476 0.19913 0.20843 0.20999 0.21385 0.21732 0.21964 0.23302 0.24532 0.24602 0.24777 0.24899 0.25479 0.25863 0.28237 0.29040 0.29787 0.30122 0.30776 0.31234 0.31762 0.32592 0.33396 0.33522 0.33713 0.33967 0.34062 0.34365 0.34425 0.35141 0.35226 0.35844 0.35941 0.36106 0.36204 0.36297 0.36382 0.36518 0.36791 0.37088 0.37244 0.38212 0.39275 0.40834 0.41210 0.41222 0.42997 0.44431 0.45757 0.46351 0.46496 0.46757 0.48641 0.50855 0.51006 0.51817 0.52067 0.60051 Angle between quadratic step and forces= 75.23 degrees. 1 2 0.00019050 0.00000004 0.00000004 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 3.32462 3.32295 2.67217 2.72007 2.69936 2.70555 2.59993 2.61561 2.56865 2.73934 2.55649 2.49829 2.49523 2.57794 2.92148 2.89194 2.88131 2.86075 2.07147 2.05364 2.06225 2.05998 2.07347 2.65196 2.64019 2.06674 2.06467 2.06219 2.62662 2.62822 2.04442 2.63113 2.04372 2.63203 2.04435 2.03721 2.03946 2.62758 2.63392 2.63257 2.04615 2.62905 2.04653 2.62922 2.04514 2.63257 2.04529 1.90364 1.88291 2.09370 2.11925 1.91016 2.24808 1.78934 1.79190 1.86308 1.95381 1.91639 1.85568 1.93943 1.93373 1.76796 1.90542 1.90378 2.02497 1.92251 1.93019 1.94978 1.88047 1.90581 1.92466 1.89052 1.91245 1.79552 1.88560 1.92700 1.98854 1.94108 1.92143 2.16037 2.07973 2.04304 1.92332 1.92795 1.92246 1.90380 1.89047 1.89514 2.13030 2.03114 2.12171 2.13782 2.06001 2.08529 2.08916 2.10853 2.08549 2.07502 2.10262 2.10553 2.02318 2.15957 2.09956 1.92642 2.13985 2.21686 2.00692 2.12384 2.15237 2.05509 2.11816 2.10792 2.08991 2.08053 2.11274 2.08792 2.09131 2.10396 2.08305 2.10382 2.09630 2.08449 2.10324 2.09542 2.08605 2.08412 2.11301 0.20255 -1.82124 2.30655 -0.49548 -2.64042 1.53183 0.20655 2.29493 -1.88263 -0.50311 -2.61154 1.56962 2.73780 -0.44897 2.22901 -0.98045 3.04359 0.00693 -1.67403 0.44249 2.51837 1.34048 -2.82618 -0.75031 -0.00757 3.12266 -3.03422 0.09601 -0.00431 3.12738 0.00456 -3.12505 -0.00003 -3.13154 0.97223 -1.11848 3.07198 -1.05605 3.13643 1.04371 3.11783 1.02712 -1.06560 0.91726 -2.23452 2.97439 -0.17740 -1.24986 1.88154 0.59858 2.63496 -1.46429 2.65890 -1.58789 0.59604 -1.41490 0.62149 2.80542 3.12432 1.01945 -1.07407 1.14141 -0.96346 -3.05698 -1.06412 3.11420 1.02068 0.00843 3.14146 -3.12317 0.00986 3.13863 0.00950 -0.01248 3.14158 3.13141 -0.01248 -0.00209 3.13721 0.00714 -3.12911 3.13609 -0.00015 3.09441 -0.00367 -0.04492 3.14019 -3.09329 0.00124 0.04294 3.13747 3.07810 -0.05912 0.00396 -3.13326 -3.08265 0.05994 -0.01098 3.13162 0.00532 -3.14034 -3.14073 -0.00321 0.00859 3.14016 -3.13401 -0.00244 3.13510 -0.00767 -0.00244 3.13797 3.14109 0.00068 0.00948 -3.13093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00008 0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00000 0.00002 0.00001 0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00004 0.00004 -0.00002 0.00006 0.00003 0.00001 -0.00001 -0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 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0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.32462 3.32295 2.67219 2.72006 2.69928 2.70557 2.59996 2.61562 2.56862 2.73936 2.55648 2.49829 2.49523 2.57791 2.92150 2.89193 2.88131 2.86077 2.07147 2.05363 2.06225 2.05998 2.07346 2.65195 2.64021 2.06673 2.06467 2.06219 2.62663 2.62820 2.04442 2.63111 2.04372 2.63202 2.04435 2.03720 2.03946 2.62757 2.63393 2.63258 2.04615 2.62905 2.04653 2.62921 2.04514 2.63257 2.04529 1.90365 1.88295 2.09370 2.11926 1.91017 2.24807 1.78935 1.79190 1.86308 1.95372 1.91639 1.85571 1.93944 1.93378 1.76799 1.90541 1.90378 2.02496 1.92251 1.93018 1.94972 1.88043 1.90584 1.92464 1.89058 1.91248 1.79552 1.88558 1.92700 1.98850 1.94112 1.92143 2.16038 2.07973 2.04303 1.92335 1.92798 1.92241 1.90381 1.89046 1.89513 2.13032 2.03111 2.12173 2.13782 2.06000 2.08530 2.08914 2.10854 2.08550 2.07502 2.10264 2.10552 2.02317 2.15956 2.09957 1.92641 2.13984 2.21688 2.00692 2.12384 2.15239 2.05507 2.11817 2.10793 2.08991 2.08052 2.11274 2.08792 2.09130 2.10397 2.08305 2.10382 2.09631 2.08448 2.10325 2.09541 2.08605 2.08411 2.11303 0.20251 -1.82126 2.30651 -0.49538 -2.64032 1.53195 0.20652 2.29480 -1.88267 -0.50302 -2.61140 1.56976 2.73771 -0.44903 2.22909 -0.98037 3.04368 0.00696 -1.67436 0.44207 2.51798 1.34022 -2.82653 -0.75062 -0.00764 3.12265 -3.03435 0.09594 -0.00429 3.12737 0.00463 -3.12504 -0.00009 -3.13156 0.97220 -1.11841 3.07200 -1.05604 3.13653 1.04375 3.11779 1.02718 -1.06560 0.91726 -2.23450 2.97440 -0.17736 -1.24978 1.88164 0.59845 2.63481 -1.46444 2.65877 -1.58805 0.59589 -1.41504 0.62132 2.80526 3.12493 1.02001 -1.07349 1.14200 -0.96292 -3.05641 -1.06352 3.11475 1.02125 0.00843 3.14146 -3.12319 0.00984 3.13860 0.00943 -0.01248 3.14153 3.13145 -0.01245 -0.00204 3.13725 0.00715 -3.12911 3.13614 -0.00011 3.09440 -0.00371 -0.04492 3.14016 -3.09331 0.00125 0.04294 3.13750 3.07810 -0.05913 0.00396 -3.13327 -3.08265 0.05993 -0.01097 3.13161 0.00532 -3.14034 -3.14073 -0.00320 0.00859 3.14016 -3.13401 -0.00244 3.13511 -0.00767 -0.00244 3.13797 3.14109 0.00068 0.00948 -3.13093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001257 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.089063e-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 1.7593 1.7584 1.4141 1.4394 1.4284 1.4317 1.3758 1.3841 1.3593 1.4496 1.3528 1.322 1.3204 1.3642 1.546 1.5303 1.5247 1.5138 1.0962 1.0867 1.0913 1.0901 1.0972 1.4034 1.3971 1.0937 1.0926 1.0913 1.3899 1.3908 1.0819 1.3923 1.0815 1.3928 1.0818 1.078 1.0792 1.3905 1.3938 1.3931 1.0828 1.3912 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 26 109.0705 107.8829 119.9604 121.4239 109.4444 128.8055 102.5218 102.6683 106.7465 111.9449 109.8013 106.3229 111.1214 110.7945 101.2969 109.1727 109.0784 116.0221 110.1516 110.5917 111.7144 107.743 109.1946 110.2747 108.319 109.5753 102.8755 108.0367 110.409 113.9349 111.2155 110.0897 123.78 119.1598 117.0577 110.1983 110.4636 110.1489 109.0795 108.3159 108.5834 122.0573 116.3757 121.5653 122.4878 118.0299 119.4785 119.6999 120.81 119.49 118.89 120.4713 120.638 115.9196 123.7341 120.2957 110.3755 122.6042 127.0166 114.9883 121.6873 123.3218 117.7477 121.3614 120.7748 119.7433 119.2054 121.0508 119.629 119.823 120.548 119.3503 120.54 120.1093 119.4322 120.5068 120.0584 119.5218 119.4113 121.0668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11.6053 -104.3493 132.1553 -28.389 -151.285 87.7672 11.8347 131.4897 -107.8665 -28.8263 -149.6303 89.9324 156.8646 -25.724 127.7131 -56.1759 174.3848 0.397 -95.9149 25.353 144.292 76.8037 -161.9283 -42.9894 -0.4339 178.9152 -173.8479 5.5012 -0.2468 179.1858 0.261 -179.0523 -0.0018 -179.4239 55.7044 -64.0844 176.0115 -60.5071 179.7041 59.8 178.6387 58.8499 -61.0542 52.5551 -128.0287 170.4198 -10.1641 -71.6119 107.8042 34.2958 150.9724 -83.8977 152.3439 -90.9795 34.1504 -81.0678 35.6087 160.7387 179.0101 58.41 -61.5399 65.3979 -55.2023 -175.1522 -60.9694 178.4305 58.4806 0.4831 179.9924 -178.9444 0.5649 179.83 0.544 -0.7149 179.9991 179.4163 -0.7151 -0.1195 179.7491 0.4089 -179.2846 179.6849 -0.0086 177.2966 -0.2102 -2.5738 179.9194 -177.2325 0.071 2.4605 179.764 176.3619 -3.3874 0.2269 -179.5224 -176.6229 3.4344 -0.6289 179.4284 0.3048 -179.9284 -179.9507 -0.1838 0.4922 179.9179 -179.5656 -0.1399 179.6283 -0.4395 -0.1396 179.7926 179.9712 0.0389 0.543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2671.9213596803 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 -0.0518981205 0.000000 10.633832 0.000000 3.045920 11.352351 0.000000 4.601973 10.356421 2.281225 0.000000 5.018920 5.905439 6.338975 6.353023 0.000000 4.466044 12.191708 2.891273 2.836236 7.868569 0.000000 4.558925 13.318697 3.225236 3.914655 8.655986 1.359272 0.000000 6.516142 13.944797 4.434436 4.095715 9.921895 2.194891 2.265503 0.000000 3.195565 10.337497 1.414053 1.428437 5.717124 2.479854 3.347530 4.318084 0.000000 4.463916 12.126064 1.439400 2.312459 7.417795 3.223692 3.517042 4.055852 2.324107 0.000000 3.433064 10.871564 2.454295 2.381554 6.448314 1.449596 2.450213 3.604508 1.545982 3.306940 0.000000 5.146207 11.188195 2.292705 1.431717 7.055645 3.585588 4.342936 4.365692 2.312195 1.524722 3.469607 0.000000 2.772268 9.018476 2.409909 2.440867 4.187108 3.821862 4.663355 5.793634 1.530349 3.510907 2.532172 3.307874 0.000000 4.996250 12.825624 2.407251 3.667671 7.915373 4.624985 4.647126 5.268713 3.596630 1.513845 4.688164 2.577168 4.461805 0.000000 1.759315 9.055859 3.004283 3.766144 3.628883 4.574976 5.142373 6.676373 2.588352 4.337363 3.249986 4.485216 1.403358 5.032960 0.000000 4.039539 7.868273 3.534882 2.737480 3.684734 4.746834 5.780852 6.551061 2.525373 4.320009 3.503288 3.627645 1.397131 5.238086 2.388548 0.000000 2.683258 8.028164 4.320733 4.868032 2.346516 5.895590 6.502834 8.012717 3.863252 5.586363 4.512285 5.581257 2.437934 6.149680 1.389949 2.767166 0.000000 4.540952 6.646321 4.714015 4.120801 2.441548 6.036454 7.028535 7.911404 3.827375 5.576450 4.706310 4.914903 2.444107 6.323140 2.783621 1.390793 2.415588 0.000000 3.993346 6.747727 5.023210 5.005894 1.375825 6.517824 7.330410 8.554042 4.343849 6.107868 5.111683 5.755402 2.814440 6.715347 2.405875 2.397075 1.392332 1.392808 0.000000 5.743715 12.628920 3.734942 3.008385 8.735473 1.352835 2.214063 1.320417 3.273571 3.585612 2.527727 3.615100 4.674249 5.005595 5.651134 5.334155 6.934011 6.679914 7.374772 0.000000 5.841902 14.274176 4.109004 4.474346 9.813125 2.091561 1.322037 1.364187 4.275735 3.958101 3.484447 4.698884 5.715725 5.016397 6.346893 6.712200 7.718361 8.028661 8.463160 2.096324 0.000000 6.267418 4.523310 7.357128 7.001987 1.384123 8.669324 9.584817 10.658168 6.572724 8.342909 7.253096 7.772295 5.077412 8.921833 4.771015 4.264883 3.595437 2.888882 2.389711 9.410302 10.688636 0.000000 7.356762 4.022307 8.304340 7.939335 2.375127 9.833571 10.750349 11.765088 7.618000 9.185638 8.445079 8.553908 6.139208 9.615580 5.869835 5.242902 4.680588 3.859970 3.481414 10.526266 11.826241 1.390454 0.000000 6.673931 4.021416 7.729399 7.104072 2.422098 8.583317 9.585485 10.540837 6.740970 8.725214 7.178933 8.068652 5.334862 9.503424 5.173037 4.459920 4.156213 3.221550 3.013122 9.252625 10.657357 1.393812 2.420603 0.000000 8.627409 2.727444 9.465485 8.865368 3.654046 10.815046 11.812797 12.687819 8.675055 10.288351 9.441367 9.526135 7.238768 10.780746 7.091333 6.209284 5.945468 4.850028 4.685985 11.414911 12.848140 2.407502 1.393097 2.794785 0.000000 8.049387 2.727400 8.959153 8.117927 3.682931 9.685096 10.757020 11.553949 7.909126 9.872674 8.321231 9.085285 6.564099 10.674723 6.521660 5.556622 5.538724 4.352299 4.345140 10.244378 11.774088 2.407401 2.793130 1.391236 2.424234 0.000000 8.918383 1.758428 9.746132 8.933032 4.147202 10.735513 11.803384 12.578428 8.791197 10.588529 9.373696 9.756072 7.409335 11.254795 7.357185 6.330612 6.290075 5.039948 5.019675 11.273963 12.811864 2.764889 2.403448 2.404373 1.391326 1.393093 0.000000 4.944208 12.924466 2.074834 2.737807 8.286379 2.733924 2.816169 3.115794 2.803164 1.096173 3.295022 2.162858 4.213602 2.158839 5.032793 5.083996 6.359270 6.403872 6.945228 2.920416 2.993441 9.199582 10.112673 9.476827 11.192909 10.614928 11.410038 0.000000 2.729550 11.050297 2.756490 3.333831 6.325811 2.059730 2.538551 4.227103 2.176104 3.875417 1.086739 4.310456 2.767241 5.081731 2.986516 3.931770 4.222169 4.949742 5.059416 3.341678 3.783397 7.240848 8.482163 7.195860 9.540392 8.411458 9.496593 3.879181 0.000000 4.100163 10.242675 3.368767 2.601905 6.311064 2.081459 3.268735 3.993307 2.154424 4.128833 1.091297 3.932903 2.757067 5.562642 3.584751 3.354997 4.648566 4.478763 5.019079 2.763942 4.142063 6.937329 8.166980 6.672066 9.045072 7.714666 8.832257 4.144719 1.779503 0.000000 6.160147 11.772614 3.240716 2.050510 7.996648 3.894251 4.658042 4.128184 3.198214 2.204927 4.083742 1.090096 4.282778 3.132492 5.519933 4.464846 6.611447 5.753270 6.706398 3.531164 4.718284 8.617427 9.370545 8.834864 10.259847 9.764920 10.429575 2.425224 5.023821 4.435739 0.000000 5.327660 10.668635 2.754668 2.085513 6.596625 4.566675 5.316596 5.462886 2.824564 2.177045 4.215868 1.097234 3.350687 2.698306 4.462814 3.416899 5.365401 4.526517 5.387693 4.681453 5.755557 7.281968 7.922138 7.716506 8.894197 8.704169 9.239444 3.062673 4.971411 4.619592 1.792742 0.000000 6.078741 13.490178 3.358840 4.183042 8.813172 5.195783 5.212568 5.426144 4.410921 2.152007 5.451925 2.883649 5.361476 1.093670 6.052405 5.998297 7.152882 7.108778 7.619701 5.321109 5.325248 9.751401 10.384266 10.322402 11.498819 11.436515 11.974528 2.503783 5.956279 6.269040 3.074343 2.993491 0.000000 4.876621 12.168195 2.654843 3.857136 7.241940 5.269850 5.427095 6.166112 3.738426 2.154519 5.050271 2.811096 4.237641 1.092575 4.714257 4.876851 5.655215 5.795460 6.133170 5.736442 5.943505 8.248504 8.835839 8.949611 10.016360 10.111160 10.589022 3.066810 5.402075 5.854267 3.528750 2.505433 1.780737 0.000000 4.821020 13.493002 2.674267 4.403097 8.305661 4.788001 4.508752 5.435050 4.042940 2.149579 4.928305 3.502999 4.904293 1.091266 5.231524 5.874074 6.374782 6.920078 7.130989 5.326051 4.915512 9.413357 10.149311 10.019005 11.375536 11.253851 11.870409 2.486005 5.119193 5.915030 4.070346 3.722419 1.771184 1.773277 0.000000 4.901002 8.073038 3.768581 2.301721 4.573831 4.678066 5.836809 6.221749 2.678510 4.226919 3.640751 3.201373 2.131432 5.241376 3.366337 1.081861 3.849011 2.141399 3.377974 4.991018 6.594372 4.944701 5.820350 5.013067 6.635696 5.931887 6.671842 4.923990 4.321677 3.371361 3.841702 3.018127 5.841877 4.967558 6.015958 0.000000 2.801322 8.334597 5.030560 5.850993 2.543856 6.616483 7.072266 8.763091 4.740610 6.351777 5.266949 6.511150 3.418797 6.790978 2.154404 3.848629 1.081491 3.391096 2.142600 7.745730 8.338286 3.868775 4.879036 4.510420 6.176556 5.888036 6.589034 7.098910 4.793254 5.464542 7.564568 6.298821 7.832418 6.277826 6.876825 4.930481 0.000000 5.622669 5.807648 5.610370 4.710227 2.716920 6.825958 7.902275 8.583905 4.677229 6.322032 5.549892 5.460876 3.419185 7.054140 3.865409 2.151887 3.399055 1.081821 2.155455 7.325262 8.829337 2.640492 3.395501 2.872274 4.166597 3.744598 4.299353 7.154938 5.892333 5.197873 6.180603 4.980771 7.746033 6.488169 7.742774 2.471790 4.287434 0.000000 6.209145 12.035894 4.145370 2.776543 8.571997 2.136356 3.238712 2.149340 3.413048 3.938291 2.852423 3.526355 4.670731 5.399051 5.812320 5.050229 6.995903 6.374437 7.233972 1.078043 3.154380 9.106021 10.185291 8.870063 10.975999 9.759380 10.769132 3.465269 3.825969 2.735501 3.301547 4.518929 5.653122 6.018153 5.898443 4.525687 7.895100 6.884945 0.000000 6.470421 15.309361 4.858360 5.464503 10.709120 3.131994 2.100348 2.154835 5.217981 4.635333 4.471291 5.537638 6.641988 5.465097 7.169463 7.700246 8.546055 9.004383 9.372093 3.137462 1.079234 11.638959 12.771980 11.645373 13.828886 12.788920 13.824373 3.618115 4.631890 5.174838 5.521425 6.569480 5.692263 6.457321 5.195751 7.616955 9.094198 9.833931 4.167199 0.000000 7.337305 4.888043 8.273074 8.114800 2.579218 10.080921 10.920493 12.003439 7.757481 9.119418 8.716323 8.570966 6.288334 9.380283 5.937473 5.494037 4.741748 4.169997 3.679552 10.811178 12.002269 2.138926 1.082775 3.393836 2.160831 3.875712 3.393626 10.102086 8.731228 8.565183 9.423699 7.854151 10.138734 8.520991 9.882356 6.114837 4.853504 3.830060 10.530273 12.908310 0.000000 6.085068 4.881342 7.230994 6.614292 2.664540 7.813920 8.805693 9.796125 6.167185 8.290654 6.412713 7.702545 4.829864 9.184981 4.664100 4.102753 3.791859 3.075318 2.868331 8.513795 9.887658 2.148703 3.397743 1.082975 3.877682 2.154051 3.391481 8.955016 6.380291 5.852324 8.467311 7.491507 10.035012 8.737231 9.653736 4.691090 4.186443 2.986067 8.167132 10.871206 4.279427 0.000000 9.503545 2.862991 10.270663 9.684270 4.527269 11.748673 12.740525 13.587171 9.544834 11.032063 10.391723 10.247134 8.121345 11.429513 7.980386 7.074697 6.828083 5.732980 5.586011 12.324982 13.760364 3.392471 2.155037 3.876990 1.082244 3.402027 2.148899 11.973605 10.512020 10.026012 10.960335 9.539928 12.105863 10.608256 12.042848 7.457756 7.022988 5.012919 11.871882 14.735208 2.501527 4.959901 0.000000 8.560977 2.861309 9.436607 8.450026 4.569350 9.854713 10.964937 11.664972 8.288049 10.342502 8.534617 9.517310 7.037555 11.256316 7.070908 6.042628 6.194921 4.979867 5.077222 10.350422 11.943262 3.393010 3.875397 2.153074 3.401454 1.082320 2.150014 11.007241 8.642227 7.817995 10.134038 9.229590 12.005595 10.770404 11.842695 6.326832 6.570457 4.388627 9.817987 12.970647 4.958007 2.491100 4.290229 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3893329 0.0614457 0.0592194 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= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.08D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94284724490 -2044.94284724 1 2.038243334051e+03 -1.015147536730e+04 3.396419724441e+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. 13694 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 70.22% 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= 3.57D+02 8.56D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 8.88D+01 1.22D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 7.25D-01 6.58D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.41D-03 4.58D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.03D-05 1.95D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.94D-08 8.66D-06. 58 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 3.17D-11 3.61D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 4.71D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 849 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.642 20.697 241.389 -13.482 -5.322 208.106 496.910 35.457 412.750 -29.030 -20.497 331.156 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148205.300S Mon Jul 5 15:01:28 2021 -9.32417604e-01 -1.80427892e-01 9.26879048e-01 3.94641807e+02 2.06966988e+01 2.41388682e+02 -1.34822389e+01 -5.32210274e+00 2.08105688e+02 -0.0017 -0.0005 0.0007 1.7022 2.2467 5.1999 10.1631 21.1404 33.1307 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/CONF101 #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 CONF101 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 2671.9213596803 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 -0.0518981205 0.000000 10.633832 0.000000 3.045920 11.352351 0.000000 4.601973 10.356421 2.281225 0.000000 5.018920 5.905439 6.338975 6.353023 0.000000 4.466044 12.191708 2.891273 2.836236 7.868569 0.000000 4.558925 13.318697 3.225236 3.914655 8.655986 1.359272 0.000000 6.516142 13.944797 4.434436 4.095715 9.921895 2.194891 2.265503 0.000000 3.195565 10.337497 1.414053 1.428437 5.717124 2.479854 3.347530 4.318084 0.000000 4.463916 12.126064 1.439400 2.312459 7.417795 3.223692 3.517042 4.055852 2.324107 0.000000 3.433064 10.871564 2.454295 2.381554 6.448314 1.449596 2.450213 3.604508 1.545982 3.306940 0.000000 5.146207 11.188195 2.292705 1.431717 7.055645 3.585588 4.342936 4.365692 2.312195 1.524722 3.469607 0.000000 2.772268 9.018476 2.409909 2.440867 4.187108 3.821862 4.663355 5.793634 1.530349 3.510907 2.532172 3.307874 0.000000 4.996250 12.825624 2.407251 3.667671 7.915373 4.624985 4.647126 5.268713 3.596630 1.513845 4.688164 2.577168 4.461805 0.000000 1.759315 9.055859 3.004283 3.766144 3.628883 4.574976 5.142373 6.676373 2.588352 4.337363 3.249986 4.485216 1.403358 5.032960 0.000000 4.039539 7.868273 3.534882 2.737480 3.684734 4.746834 5.780852 6.551061 2.525373 4.320009 3.503288 3.627645 1.397131 5.238086 2.388548 0.000000 2.683258 8.028164 4.320733 4.868032 2.346516 5.895590 6.502834 8.012717 3.863252 5.586363 4.512285 5.581257 2.437934 6.149680 1.389949 2.767166 0.000000 4.540952 6.646321 4.714015 4.120801 2.441548 6.036454 7.028535 7.911404 3.827375 5.576450 4.706310 4.914903 2.444107 6.323140 2.783621 1.390793 2.415588 0.000000 3.993346 6.747727 5.023210 5.005894 1.375825 6.517824 7.330410 8.554042 4.343849 6.107868 5.111683 5.755402 2.814440 6.715347 2.405875 2.397075 1.392332 1.392808 0.000000 5.743715 12.628920 3.734942 3.008385 8.735473 1.352835 2.214063 1.320417 3.273571 3.585612 2.527727 3.615100 4.674249 5.005595 5.651134 5.334155 6.934011 6.679914 7.374772 0.000000 5.841902 14.274176 4.109004 4.474346 9.813125 2.091561 1.322037 1.364187 4.275735 3.958101 3.484447 4.698884 5.715725 5.016397 6.346893 6.712200 7.718361 8.028661 8.463160 2.096324 0.000000 6.267418 4.523310 7.357128 7.001987 1.384123 8.669324 9.584817 10.658168 6.572724 8.342909 7.253096 7.772295 5.077412 8.921833 4.771015 4.264883 3.595437 2.888882 2.389711 9.410302 10.688636 0.000000 7.356762 4.022307 8.304340 7.939335 2.375127 9.833571 10.750349 11.765088 7.618000 9.185638 8.445079 8.553908 6.139208 9.615580 5.869835 5.242902 4.680588 3.859970 3.481414 10.526266 11.826241 1.390454 0.000000 6.673931 4.021416 7.729399 7.104072 2.422098 8.583317 9.585485 10.540837 6.740970 8.725214 7.178933 8.068652 5.334862 9.503424 5.173037 4.459920 4.156213 3.221550 3.013122 9.252625 10.657357 1.393812 2.420603 0.000000 8.627409 2.727444 9.465485 8.865368 3.654046 10.815046 11.812797 12.687819 8.675055 10.288351 9.441367 9.526135 7.238768 10.780746 7.091333 6.209284 5.945468 4.850028 4.685985 11.414911 12.848140 2.407502 1.393097 2.794785 0.000000 8.049387 2.727400 8.959153 8.117927 3.682931 9.685096 10.757020 11.553949 7.909126 9.872674 8.321231 9.085285 6.564099 10.674723 6.521660 5.556622 5.538724 4.352299 4.345140 10.244378 11.774088 2.407401 2.793130 1.391236 2.424234 0.000000 8.918383 1.758428 9.746132 8.933032 4.147202 10.735513 11.803384 12.578428 8.791197 10.588529 9.373696 9.756072 7.409335 11.254795 7.357185 6.330612 6.290075 5.039948 5.019675 11.273963 12.811864 2.764889 2.403448 2.404373 1.391326 1.393093 0.000000 4.944208 12.924466 2.074834 2.737807 8.286379 2.733924 2.816169 3.115794 2.803164 1.096173 3.295022 2.162858 4.213602 2.158839 5.032793 5.083996 6.359270 6.403872 6.945228 2.920416 2.993441 9.199582 10.112673 9.476827 11.192909 10.614928 11.410038 0.000000 2.729550 11.050297 2.756490 3.333831 6.325811 2.059730 2.538551 4.227103 2.176104 3.875417 1.086739 4.310456 2.767241 5.081731 2.986516 3.931770 4.222169 4.949742 5.059416 3.341678 3.783397 7.240848 8.482163 7.195860 9.540392 8.411458 9.496593 3.879181 0.000000 4.100163 10.242675 3.368767 2.601905 6.311064 2.081459 3.268735 3.993307 2.154424 4.128833 1.091297 3.932903 2.757067 5.562642 3.584751 3.354997 4.648566 4.478763 5.019079 2.763942 4.142063 6.937329 8.166980 6.672066 9.045072 7.714666 8.832257 4.144719 1.779503 0.000000 6.160147 11.772614 3.240716 2.050510 7.996648 3.894251 4.658042 4.128184 3.198214 2.204927 4.083742 1.090096 4.282778 3.132492 5.519933 4.464846 6.611447 5.753270 6.706398 3.531164 4.718284 8.617427 9.370545 8.834864 10.259847 9.764920 10.429575 2.425224 5.023821 4.435739 0.000000 5.327660 10.668635 2.754668 2.085513 6.596625 4.566675 5.316596 5.462886 2.824564 2.177045 4.215868 1.097234 3.350687 2.698306 4.462814 3.416899 5.365401 4.526517 5.387693 4.681453 5.755557 7.281968 7.922138 7.716506 8.894197 8.704169 9.239444 3.062673 4.971411 4.619592 1.792742 0.000000 6.078741 13.490178 3.358840 4.183042 8.813172 5.195783 5.212568 5.426144 4.410921 2.152007 5.451925 2.883649 5.361476 1.093670 6.052405 5.998297 7.152882 7.108778 7.619701 5.321109 5.325248 9.751401 10.384266 10.322402 11.498819 11.436515 11.974528 2.503783 5.956279 6.269040 3.074343 2.993491 0.000000 4.876621 12.168195 2.654843 3.857136 7.241940 5.269850 5.427095 6.166112 3.738426 2.154519 5.050271 2.811096 4.237641 1.092575 4.714257 4.876851 5.655215 5.795460 6.133170 5.736442 5.943505 8.248504 8.835839 8.949611 10.016360 10.111160 10.589022 3.066810 5.402075 5.854267 3.528750 2.505433 1.780737 0.000000 4.821020 13.493002 2.674267 4.403097 8.305661 4.788001 4.508752 5.435050 4.042940 2.149579 4.928305 3.502999 4.904293 1.091266 5.231524 5.874074 6.374782 6.920078 7.130989 5.326051 4.915512 9.413357 10.149311 10.019005 11.375536 11.253851 11.870409 2.486005 5.119193 5.915030 4.070346 3.722419 1.771184 1.773277 0.000000 4.901002 8.073038 3.768581 2.301721 4.573831 4.678066 5.836809 6.221749 2.678510 4.226919 3.640751 3.201373 2.131432 5.241376 3.366337 1.081861 3.849011 2.141399 3.377974 4.991018 6.594372 4.944701 5.820350 5.013067 6.635696 5.931887 6.671842 4.923990 4.321677 3.371361 3.841702 3.018127 5.841877 4.967558 6.015958 0.000000 2.801322 8.334597 5.030560 5.850993 2.543856 6.616483 7.072266 8.763091 4.740610 6.351777 5.266949 6.511150 3.418797 6.790978 2.154404 3.848629 1.081491 3.391096 2.142600 7.745730 8.338286 3.868775 4.879036 4.510420 6.176556 5.888036 6.589034 7.098910 4.793254 5.464542 7.564568 6.298821 7.832418 6.277826 6.876825 4.930481 0.000000 5.622669 5.807648 5.610370 4.710227 2.716920 6.825958 7.902275 8.583905 4.677229 6.322032 5.549892 5.460876 3.419185 7.054140 3.865409 2.151887 3.399055 1.081821 2.155455 7.325262 8.829337 2.640492 3.395501 2.872274 4.166597 3.744598 4.299353 7.154938 5.892333 5.197873 6.180603 4.980771 7.746033 6.488169 7.742774 2.471790 4.287434 0.000000 6.209145 12.035894 4.145370 2.776543 8.571997 2.136356 3.238712 2.149340 3.413048 3.938291 2.852423 3.526355 4.670731 5.399051 5.812320 5.050229 6.995903 6.374437 7.233972 1.078043 3.154380 9.106021 10.185291 8.870063 10.975999 9.759380 10.769132 3.465269 3.825969 2.735501 3.301547 4.518929 5.653122 6.018153 5.898443 4.525687 7.895100 6.884945 0.000000 6.470421 15.309361 4.858360 5.464503 10.709120 3.131994 2.100348 2.154835 5.217981 4.635333 4.471291 5.537638 6.641988 5.465097 7.169463 7.700246 8.546055 9.004383 9.372093 3.137462 1.079234 11.638959 12.771980 11.645373 13.828886 12.788920 13.824373 3.618115 4.631890 5.174838 5.521425 6.569480 5.692263 6.457321 5.195751 7.616955 9.094198 9.833931 4.167199 0.000000 7.337305 4.888043 8.273074 8.114800 2.579218 10.080921 10.920493 12.003439 7.757481 9.119418 8.716323 8.570966 6.288334 9.380283 5.937473 5.494037 4.741748 4.169997 3.679552 10.811178 12.002269 2.138926 1.082775 3.393836 2.160831 3.875712 3.393626 10.102086 8.731228 8.565183 9.423699 7.854151 10.138734 8.520991 9.882356 6.114837 4.853504 3.830060 10.530273 12.908310 0.000000 6.085068 4.881342 7.230994 6.614292 2.664540 7.813920 8.805693 9.796125 6.167185 8.290654 6.412713 7.702545 4.829864 9.184981 4.664100 4.102753 3.791859 3.075318 2.868331 8.513795 9.887658 2.148703 3.397743 1.082975 3.877682 2.154051 3.391481 8.955016 6.380291 5.852324 8.467311 7.491507 10.035012 8.737231 9.653736 4.691090 4.186443 2.986067 8.167132 10.871206 4.279427 0.000000 9.503545 2.862991 10.270663 9.684270 4.527269 11.748673 12.740525 13.587171 9.544834 11.032063 10.391723 10.247134 8.121345 11.429513 7.980386 7.074697 6.828083 5.732980 5.586011 12.324982 13.760364 3.392471 2.155037 3.876990 1.082244 3.402027 2.148899 11.973605 10.512020 10.026012 10.960335 9.539928 12.105863 10.608256 12.042848 7.457756 7.022988 5.012919 11.871882 14.735208 2.501527 4.959901 0.000000 8.560977 2.861309 9.436607 8.450026 4.569350 9.854713 10.964937 11.664972 8.288049 10.342502 8.534617 9.517310 7.037555 11.256316 7.070908 6.042628 6.194921 4.979867 5.077222 10.350422 11.943262 3.393010 3.875397 2.153074 3.401454 1.082320 2.150014 11.007241 8.642227 7.817995 10.134038 9.229590 12.005595 10.770404 11.842695 6.326832 6.570457 4.388627 9.817987 12.970647 4.958007 2.491100 4.290229 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3893329 0.0614457 0.0592194 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= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.08D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94284724489 -2044.94284724 1 2.038243332252e+03 -1.015147536689e+04 3.396419725837e+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. PT887S Mon Jul 5 15:02:24 2021 GINC-DEPAZ22 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9428472 RMSD=6.763e-09 Dipole=-0.7114576,-0.5372776,-0.9829672 Quadrupole=-9.2620424,4.7760649,4.4859774,-9.1903237,-7.4919597,3.8406167 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6525708168 -1.0508554491 2.7569958496 0 -7.7224899719 -0.0962298434 -2.1700022117 0 3.3520258284 -0.4572214232 0.299948866 0 2.5396811646 0.975461852 -1.2785000815 0 -2.8253866505 -1.8399012528 0.6321762514 0 3.8371874887 2.3410699073 0.8418358916 0 4.8401298921 2.0345789397 1.7065850412 0 5.6093890869 3.3501122964 0.0302443366 0 2.3530004368 0.5144702791 0.060555553 0 4.317929644 -0.4112253147 -0.7662533461 0 2.5195225391 1.7512676913 0.9730594918 0 3.461442713 0.0901390236 -1.9237685607 0 0.9678786635 -0.1108694383 0.2404317244 0 4.9320054697 -1.7839325687 -0.940357736 0 0.5744770363 -0.8194532514 1.3861003124 0 0.0204385306 0.0291582018 -0.776782171 0 -0.6970861661 -1.3689164362 1.5008816004 0 -1.2570296269 -0.5134640353 -0.687663797 0 -1.6108408517 -1.2165031367 0.4614527535 0 4.3217095736 3.1212871882 -0.1514726617 0 5.8760544417 2.6638374328 1.1786877553 0 -3.9372084848 -1.3881703801 -0.057452 0 -4.6675114107 -2.3183951798 -0.7886848639 0 -4.363021631 -0.0645882089 0.0401458091 0 -5.8364072554 -1.9247083363 -1.4363056483 0 -5.5253834947 0.3338716819 -0.612296444 0 -6.2530148146 -0.6002811466 -1.3462041537 0 5.0891362739 0.3276350838 -0.5194305924 0 2.3839518827 1.4718813077 2.0144839622 0 1.7664587633 2.4891829265 0.6914459851 0 4.0150630781 0.6630220502 -2.6678236564 0 2.9243291432 -0.7356245122 -2.40703554 0 5.6568649536 -1.7722465691 -1.7592326998 0 4.1581821533 -2.5236313676 -1.1589046931 0 5.450473531 -2.0823055526 -0.0276554942 0 0.3070616294 0.572677341 -1.6672069679 0 -0.9860423389 -1.9161957756 2.3877938224 0 -1.9613318543 -0.3949243751 -1.5002179614 0 3.7081328107 3.4745186072 -0.9644468806 0 6.8516689525 2.635107703 1.6392267082 0 -4.3174935408 -3.3416937965 -0.8411200737 0 -3.7872427389 0.644950715 0.6214104774 0 -6.4154183981 -2.6382817436 -2.0079797742 0 -5.8697683185 1.3577330845 -0.5450397101 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/CONF101 #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 CONF101 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 2671.9213596803 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 -0.0518981205 0.000000 10.633832 0.000000 3.045920 11.352351 0.000000 4.601973 10.356421 2.281225 0.000000 5.018920 5.905439 6.338975 6.353023 0.000000 4.466044 12.191708 2.891273 2.836236 7.868569 0.000000 4.558925 13.318697 3.225236 3.914655 8.655986 1.359272 0.000000 6.516142 13.944797 4.434436 4.095715 9.921895 2.194891 2.265503 0.000000 3.195565 10.337497 1.414053 1.428437 5.717124 2.479854 3.347530 4.318084 0.000000 4.463916 12.126064 1.439400 2.312459 7.417795 3.223692 3.517042 4.055852 2.324107 0.000000 3.433064 10.871564 2.454295 2.381554 6.448314 1.449596 2.450213 3.604508 1.545982 3.306940 0.000000 5.146207 11.188195 2.292705 1.431717 7.055645 3.585588 4.342936 4.365692 2.312195 1.524722 3.469607 0.000000 2.772268 9.018476 2.409909 2.440867 4.187108 3.821862 4.663355 5.793634 1.530349 3.510907 2.532172 3.307874 0.000000 4.996250 12.825624 2.407251 3.667671 7.915373 4.624985 4.647126 5.268713 3.596630 1.513845 4.688164 2.577168 4.461805 0.000000 1.759315 9.055859 3.004283 3.766144 3.628883 4.574976 5.142373 6.676373 2.588352 4.337363 3.249986 4.485216 1.403358 5.032960 0.000000 4.039539 7.868273 3.534882 2.737480 3.684734 4.746834 5.780852 6.551061 2.525373 4.320009 3.503288 3.627645 1.397131 5.238086 2.388548 0.000000 2.683258 8.028164 4.320733 4.868032 2.346516 5.895590 6.502834 8.012717 3.863252 5.586363 4.512285 5.581257 2.437934 6.149680 1.389949 2.767166 0.000000 4.540952 6.646321 4.714015 4.120801 2.441548 6.036454 7.028535 7.911404 3.827375 5.576450 4.706310 4.914903 2.444107 6.323140 2.783621 1.390793 2.415588 0.000000 3.993346 6.747727 5.023210 5.005894 1.375825 6.517824 7.330410 8.554042 4.343849 6.107868 5.111683 5.755402 2.814440 6.715347 2.405875 2.397075 1.392332 1.392808 0.000000 5.743715 12.628920 3.734942 3.008385 8.735473 1.352835 2.214063 1.320417 3.273571 3.585612 2.527727 3.615100 4.674249 5.005595 5.651134 5.334155 6.934011 6.679914 7.374772 0.000000 5.841902 14.274176 4.109004 4.474346 9.813125 2.091561 1.322037 1.364187 4.275735 3.958101 3.484447 4.698884 5.715725 5.016397 6.346893 6.712200 7.718361 8.028661 8.463160 2.096324 0.000000 6.267418 4.523310 7.357128 7.001987 1.384123 8.669324 9.584817 10.658168 6.572724 8.342909 7.253096 7.772295 5.077412 8.921833 4.771015 4.264883 3.595437 2.888882 2.389711 9.410302 10.688636 0.000000 7.356762 4.022307 8.304340 7.939335 2.375127 9.833571 10.750349 11.765088 7.618000 9.185638 8.445079 8.553908 6.139208 9.615580 5.869835 5.242902 4.680588 3.859970 3.481414 10.526266 11.826241 1.390454 0.000000 6.673931 4.021416 7.729399 7.104072 2.422098 8.583317 9.585485 10.540837 6.740970 8.725214 7.178933 8.068652 5.334862 9.503424 5.173037 4.459920 4.156213 3.221550 3.013122 9.252625 10.657357 1.393812 2.420603 0.000000 8.627409 2.727444 9.465485 8.865368 3.654046 10.815046 11.812797 12.687819 8.675055 10.288351 9.441367 9.526135 7.238768 10.780746 7.091333 6.209284 5.945468 4.850028 4.685985 11.414911 12.848140 2.407502 1.393097 2.794785 0.000000 8.049387 2.727400 8.959153 8.117927 3.682931 9.685096 10.757020 11.553949 7.909126 9.872674 8.321231 9.085285 6.564099 10.674723 6.521660 5.556622 5.538724 4.352299 4.345140 10.244378 11.774088 2.407401 2.793130 1.391236 2.424234 0.000000 8.918383 1.758428 9.746132 8.933032 4.147202 10.735513 11.803384 12.578428 8.791197 10.588529 9.373696 9.756072 7.409335 11.254795 7.357185 6.330612 6.290075 5.039948 5.019675 11.273963 12.811864 2.764889 2.403448 2.404373 1.391326 1.393093 0.000000 4.944208 12.924466 2.074834 2.737807 8.286379 2.733924 2.816169 3.115794 2.803164 1.096173 3.295022 2.162858 4.213602 2.158839 5.032793 5.083996 6.359270 6.403872 6.945228 2.920416 2.993441 9.199582 10.112673 9.476827 11.192909 10.614928 11.410038 0.000000 2.729550 11.050297 2.756490 3.333831 6.325811 2.059730 2.538551 4.227103 2.176104 3.875417 1.086739 4.310456 2.767241 5.081731 2.986516 3.931770 4.222169 4.949742 5.059416 3.341678 3.783397 7.240848 8.482163 7.195860 9.540392 8.411458 9.496593 3.879181 0.000000 4.100163 10.242675 3.368767 2.601905 6.311064 2.081459 3.268735 3.993307 2.154424 4.128833 1.091297 3.932903 2.757067 5.562642 3.584751 3.354997 4.648566 4.478763 5.019079 2.763942 4.142063 6.937329 8.166980 6.672066 9.045072 7.714666 8.832257 4.144719 1.779503 0.000000 6.160147 11.772614 3.240716 2.050510 7.996648 3.894251 4.658042 4.128184 3.198214 2.204927 4.083742 1.090096 4.282778 3.132492 5.519933 4.464846 6.611447 5.753270 6.706398 3.531164 4.718284 8.617427 9.370545 8.834864 10.259847 9.764920 10.429575 2.425224 5.023821 4.435739 0.000000 5.327660 10.668635 2.754668 2.085513 6.596625 4.566675 5.316596 5.462886 2.824564 2.177045 4.215868 1.097234 3.350687 2.698306 4.462814 3.416899 5.365401 4.526517 5.387693 4.681453 5.755557 7.281968 7.922138 7.716506 8.894197 8.704169 9.239444 3.062673 4.971411 4.619592 1.792742 0.000000 6.078741 13.490178 3.358840 4.183042 8.813172 5.195783 5.212568 5.426144 4.410921 2.152007 5.451925 2.883649 5.361476 1.093670 6.052405 5.998297 7.152882 7.108778 7.619701 5.321109 5.325248 9.751401 10.384266 10.322402 11.498819 11.436515 11.974528 2.503783 5.956279 6.269040 3.074343 2.993491 0.000000 4.876621 12.168195 2.654843 3.857136 7.241940 5.269850 5.427095 6.166112 3.738426 2.154519 5.050271 2.811096 4.237641 1.092575 4.714257 4.876851 5.655215 5.795460 6.133170 5.736442 5.943505 8.248504 8.835839 8.949611 10.016360 10.111160 10.589022 3.066810 5.402075 5.854267 3.528750 2.505433 1.780737 0.000000 4.821020 13.493002 2.674267 4.403097 8.305661 4.788001 4.508752 5.435050 4.042940 2.149579 4.928305 3.502999 4.904293 1.091266 5.231524 5.874074 6.374782 6.920078 7.130989 5.326051 4.915512 9.413357 10.149311 10.019005 11.375536 11.253851 11.870409 2.486005 5.119193 5.915030 4.070346 3.722419 1.771184 1.773277 0.000000 4.901002 8.073038 3.768581 2.301721 4.573831 4.678066 5.836809 6.221749 2.678510 4.226919 3.640751 3.201373 2.131432 5.241376 3.366337 1.081861 3.849011 2.141399 3.377974 4.991018 6.594372 4.944701 5.820350 5.013067 6.635696 5.931887 6.671842 4.923990 4.321677 3.371361 3.841702 3.018127 5.841877 4.967558 6.015958 0.000000 2.801322 8.334597 5.030560 5.850993 2.543856 6.616483 7.072266 8.763091 4.740610 6.351777 5.266949 6.511150 3.418797 6.790978 2.154404 3.848629 1.081491 3.391096 2.142600 7.745730 8.338286 3.868775 4.879036 4.510420 6.176556 5.888036 6.589034 7.098910 4.793254 5.464542 7.564568 6.298821 7.832418 6.277826 6.876825 4.930481 0.000000 5.622669 5.807648 5.610370 4.710227 2.716920 6.825958 7.902275 8.583905 4.677229 6.322032 5.549892 5.460876 3.419185 7.054140 3.865409 2.151887 3.399055 1.081821 2.155455 7.325262 8.829337 2.640492 3.395501 2.872274 4.166597 3.744598 4.299353 7.154938 5.892333 5.197873 6.180603 4.980771 7.746033 6.488169 7.742774 2.471790 4.287434 0.000000 6.209145 12.035894 4.145370 2.776543 8.571997 2.136356 3.238712 2.149340 3.413048 3.938291 2.852423 3.526355 4.670731 5.399051 5.812320 5.050229 6.995903 6.374437 7.233972 1.078043 3.154380 9.106021 10.185291 8.870063 10.975999 9.759380 10.769132 3.465269 3.825969 2.735501 3.301547 4.518929 5.653122 6.018153 5.898443 4.525687 7.895100 6.884945 0.000000 6.470421 15.309361 4.858360 5.464503 10.709120 3.131994 2.100348 2.154835 5.217981 4.635333 4.471291 5.537638 6.641988 5.465097 7.169463 7.700246 8.546055 9.004383 9.372093 3.137462 1.079234 11.638959 12.771980 11.645373 13.828886 12.788920 13.824373 3.618115 4.631890 5.174838 5.521425 6.569480 5.692263 6.457321 5.195751 7.616955 9.094198 9.833931 4.167199 0.000000 7.337305 4.888043 8.273074 8.114800 2.579218 10.080921 10.920493 12.003439 7.757481 9.119418 8.716323 8.570966 6.288334 9.380283 5.937473 5.494037 4.741748 4.169997 3.679552 10.811178 12.002269 2.138926 1.082775 3.393836 2.160831 3.875712 3.393626 10.102086 8.731228 8.565183 9.423699 7.854151 10.138734 8.520991 9.882356 6.114837 4.853504 3.830060 10.530273 12.908310 0.000000 6.085068 4.881342 7.230994 6.614292 2.664540 7.813920 8.805693 9.796125 6.167185 8.290654 6.412713 7.702545 4.829864 9.184981 4.664100 4.102753 3.791859 3.075318 2.868331 8.513795 9.887658 2.148703 3.397743 1.082975 3.877682 2.154051 3.391481 8.955016 6.380291 5.852324 8.467311 7.491507 10.035012 8.737231 9.653736 4.691090 4.186443 2.986067 8.167132 10.871206 4.279427 0.000000 9.503545 2.862991 10.270663 9.684270 4.527269 11.748673 12.740525 13.587171 9.544834 11.032063 10.391723 10.247134 8.121345 11.429513 7.980386 7.074697 6.828083 5.732980 5.586011 12.324982 13.760364 3.392471 2.155037 3.876990 1.082244 3.402027 2.148899 11.973605 10.512020 10.026012 10.960335 9.539928 12.105863 10.608256 12.042848 7.457756 7.022988 5.012919 11.871882 14.735208 2.501527 4.959901 0.000000 8.560977 2.861309 9.436607 8.450026 4.569350 9.854713 10.964937 11.664972 8.288049 10.342502 8.534617 9.517310 7.037555 11.256316 7.070908 6.042628 6.194921 4.979867 5.077222 10.350422 11.943262 3.393010 3.875397 2.153074 3.401454 1.082320 2.150014 11.007241 8.642227 7.817995 10.134038 9.229590 12.005595 10.770404 11.842695 6.326832 6.570457 4.388627 9.817987 12.970647 4.958007 2.491100 4.290229 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3893329 0.0614457 0.0592194 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= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.08D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94284724489 -2044.94284724 1 2.038243332252e+03 -1.015147536689e+04 3.396419725837e+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 4.5975 269.68 0.0222 0.000 99 107 -0.10895 102 107 -0.10010 105 106 0.66873 -2044.77389178 2 Singlet-A 4.9072 252.66 0.3010 0.000 104 106 -0.13213 105 107 0.67051 3 Singlet-A 4.9460 250.67 0.0256 0.000 99 107 -0.15677 102 106 0.13266 102 107 0.15524 102 109 -0.12966 104 106 0.15129 104 107 -0.13542 104 109 0.10876 105 107 0.12003 105 108 0.56773 4 Singlet-A 5.2359 236.79 0.0497 0.000 99 107 -0.11729 102 106 0.28442 104 106 0.52258 105 107 0.10160 105 108 -0.29934 105 109 -0.11395 5 Singlet-A 5.3394 232.21 0.0077 0.000 102 106 -0.12537 102 107 -0.12764 104 106 0.18904 104 107 -0.27100 105 109 0.57912 6 Singlet-A 5.4686 226.72 0.1227 0.000 102 106 0.33549 102 107 0.12387 102 108 -0.13390 103 106 0.26055 103 108 -0.16815 104 106 -0.23132 104 107 -0.27176 104 108 -0.25103 105 106 0.11872 105 108 -0.13620 7 Singlet-A 5.4902 225.83 0.0429 0.000 102 107 -0.11261 103 106 0.54760 103 108 -0.16328 104 107 0.16045 104 108 0.26866 8 Singlet-A 5.5115 224.95 0.0276 0.000 99 107 -0.13387 102 106 0.41095 102 107 -0.28257 102 108 0.23222 103 106 -0.17161 104 106 -0.20518 104 108 0.24400 9 Singlet-A 5.6179 220.70 0.0143 0.000 100 107 -0.12145 101 107 -0.12146 103 107 0.56768 103 109 -0.25408 104 107 -0.21862 10 Singlet-A 5.6522 219.36 0.0028 0.000 105 110 0.46500 105 111 0.46554 105 112 -0.12323 PT61905.700S Mon Jul 5 16:06:55 2021 GINC-DEPAZ22 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9428472 RMSD=7.292e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6525708168 -1.0508554491 2.7569958496 0 -7.7224899719 -0.0962298434 -2.1700022117 0 3.3520258284 -0.4572214232 0.299948866 0 2.5396811646 0.975461852 -1.2785000815 0 -2.8253866505 -1.8399012528 0.6321762514 0 3.8371874887 2.3410699073 0.8418358916 0 4.8401298921 2.0345789397 1.7065850412 0 5.6093890869 3.3501122964 0.0302443366 0 2.3530004368 0.5144702791 0.060555553 0 4.317929644 -0.4112253147 -0.7662533461 0 2.5195225391 1.7512676913 0.9730594918 0 3.461442713 0.0901390236 -1.9237685607 0 0.9678786635 -0.1108694383 0.2404317244 0 4.9320054697 -1.7839325687 -0.940357736 0 0.5744770363 -0.8194532514 1.3861003124 0 0.0204385306 0.0291582018 -0.776782171 0 -0.6970861661 -1.3689164362 1.5008816004 0 -1.2570296269 -0.5134640353 -0.687663797 0 -1.6108408517 -1.2165031367 0.4614527535 0 4.3217095736 3.1212871882 -0.1514726617 0 5.8760544417 2.6638374328 1.1786877553 0 -3.9372084848 -1.3881703801 -0.057452 0 -4.6675114107 -2.3183951798 -0.7886848639 0 -4.363021631 -0.0645882089 0.0401458091 0 -5.8364072554 -1.9247083363 -1.4363056483 0 -5.5253834947 0.3338716819 -0.612296444 0 -6.2530148146 -0.6002811466 -1.3462041537 0 5.0891362739 0.3276350838 -0.5194305924 0 2.3839518827 1.4718813077 2.0144839622 0 1.7664587633 2.4891829265 0.6914459851 0 4.0150630781 0.6630220502 -2.6678236564 0 2.9243291432 -0.7356245122 -2.40703554 0 5.6568649536 -1.7722465691 -1.7592326998 0 4.1581821533 -2.5236313676 -1.1589046931 0 5.450473531 -2.0823055526 -0.0276554942 0 0.3070616294 0.572677341 -1.6672069679 0 -0.9860423389 -1.9161957756 2.3877938224 0 -1.9613318543 -0.3949243751 -1.5002179614 0 3.7081328107 3.4745186072 -0.9644468806 0 6.8516689525 2.635107703 1.6392267082 0 -4.3174935408 -3.3416937965 -0.8411200737 0 -3.7872427389 0.644950715 0.6214104774 0 -6.4154183981 -2.6382817436 -2.0079797742 0 -5.8697683185 1.3577330845 -0.5450397101 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/CONF101 #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 CONF101 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 2671.9213596803 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 -0.0518981205 0.000000 10.633832 0.000000 3.045920 11.352351 0.000000 4.601973 10.356421 2.281225 0.000000 5.018920 5.905439 6.338975 6.353023 0.000000 4.466044 12.191708 2.891273 2.836236 7.868569 0.000000 4.558925 13.318697 3.225236 3.914655 8.655986 1.359272 0.000000 6.516142 13.944797 4.434436 4.095715 9.921895 2.194891 2.265503 0.000000 3.195565 10.337497 1.414053 1.428437 5.717124 2.479854 3.347530 4.318084 0.000000 4.463916 12.126064 1.439400 2.312459 7.417795 3.223692 3.517042 4.055852 2.324107 0.000000 3.433064 10.871564 2.454295 2.381554 6.448314 1.449596 2.450213 3.604508 1.545982 3.306940 0.000000 5.146207 11.188195 2.292705 1.431717 7.055645 3.585588 4.342936 4.365692 2.312195 1.524722 3.469607 0.000000 2.772268 9.018476 2.409909 2.440867 4.187108 3.821862 4.663355 5.793634 1.530349 3.510907 2.532172 3.307874 0.000000 4.996250 12.825624 2.407251 3.667671 7.915373 4.624985 4.647126 5.268713 3.596630 1.513845 4.688164 2.577168 4.461805 0.000000 1.759315 9.055859 3.004283 3.766144 3.628883 4.574976 5.142373 6.676373 2.588352 4.337363 3.249986 4.485216 1.403358 5.032960 0.000000 4.039539 7.868273 3.534882 2.737480 3.684734 4.746834 5.780852 6.551061 2.525373 4.320009 3.503288 3.627645 1.397131 5.238086 2.388548 0.000000 2.683258 8.028164 4.320733 4.868032 2.346516 5.895590 6.502834 8.012717 3.863252 5.586363 4.512285 5.581257 2.437934 6.149680 1.389949 2.767166 0.000000 4.540952 6.646321 4.714015 4.120801 2.441548 6.036454 7.028535 7.911404 3.827375 5.576450 4.706310 4.914903 2.444107 6.323140 2.783621 1.390793 2.415588 0.000000 3.993346 6.747727 5.023210 5.005894 1.375825 6.517824 7.330410 8.554042 4.343849 6.107868 5.111683 5.755402 2.814440 6.715347 2.405875 2.397075 1.392332 1.392808 0.000000 5.743715 12.628920 3.734942 3.008385 8.735473 1.352835 2.214063 1.320417 3.273571 3.585612 2.527727 3.615100 4.674249 5.005595 5.651134 5.334155 6.934011 6.679914 7.374772 0.000000 5.841902 14.274176 4.109004 4.474346 9.813125 2.091561 1.322037 1.364187 4.275735 3.958101 3.484447 4.698884 5.715725 5.016397 6.346893 6.712200 7.718361 8.028661 8.463160 2.096324 0.000000 6.267418 4.523310 7.357128 7.001987 1.384123 8.669324 9.584817 10.658168 6.572724 8.342909 7.253096 7.772295 5.077412 8.921833 4.771015 4.264883 3.595437 2.888882 2.389711 9.410302 10.688636 0.000000 7.356762 4.022307 8.304340 7.939335 2.375127 9.833571 10.750349 11.765088 7.618000 9.185638 8.445079 8.553908 6.139208 9.615580 5.869835 5.242902 4.680588 3.859970 3.481414 10.526266 11.826241 1.390454 0.000000 6.673931 4.021416 7.729399 7.104072 2.422098 8.583317 9.585485 10.540837 6.740970 8.725214 7.178933 8.068652 5.334862 9.503424 5.173037 4.459920 4.156213 3.221550 3.013122 9.252625 10.657357 1.393812 2.420603 0.000000 8.627409 2.727444 9.465485 8.865368 3.654046 10.815046 11.812797 12.687819 8.675055 10.288351 9.441367 9.526135 7.238768 10.780746 7.091333 6.209284 5.945468 4.850028 4.685985 11.414911 12.848140 2.407502 1.393097 2.794785 0.000000 8.049387 2.727400 8.959153 8.117927 3.682931 9.685096 10.757020 11.553949 7.909126 9.872674 8.321231 9.085285 6.564099 10.674723 6.521660 5.556622 5.538724 4.352299 4.345140 10.244378 11.774088 2.407401 2.793130 1.391236 2.424234 0.000000 8.918383 1.758428 9.746132 8.933032 4.147202 10.735513 11.803384 12.578428 8.791197 10.588529 9.373696 9.756072 7.409335 11.254795 7.357185 6.330612 6.290075 5.039948 5.019675 11.273963 12.811864 2.764889 2.403448 2.404373 1.391326 1.393093 0.000000 4.944208 12.924466 2.074834 2.737807 8.286379 2.733924 2.816169 3.115794 2.803164 1.096173 3.295022 2.162858 4.213602 2.158839 5.032793 5.083996 6.359270 6.403872 6.945228 2.920416 2.993441 9.199582 10.112673 9.476827 11.192909 10.614928 11.410038 0.000000 2.729550 11.050297 2.756490 3.333831 6.325811 2.059730 2.538551 4.227103 2.176104 3.875417 1.086739 4.310456 2.767241 5.081731 2.986516 3.931770 4.222169 4.949742 5.059416 3.341678 3.783397 7.240848 8.482163 7.195860 9.540392 8.411458 9.496593 3.879181 0.000000 4.100163 10.242675 3.368767 2.601905 6.311064 2.081459 3.268735 3.993307 2.154424 4.128833 1.091297 3.932903 2.757067 5.562642 3.584751 3.354997 4.648566 4.478763 5.019079 2.763942 4.142063 6.937329 8.166980 6.672066 9.045072 7.714666 8.832257 4.144719 1.779503 0.000000 6.160147 11.772614 3.240716 2.050510 7.996648 3.894251 4.658042 4.128184 3.198214 2.204927 4.083742 1.090096 4.282778 3.132492 5.519933 4.464846 6.611447 5.753270 6.706398 3.531164 4.718284 8.617427 9.370545 8.834864 10.259847 9.764920 10.429575 2.425224 5.023821 4.435739 0.000000 5.327660 10.668635 2.754668 2.085513 6.596625 4.566675 5.316596 5.462886 2.824564 2.177045 4.215868 1.097234 3.350687 2.698306 4.462814 3.416899 5.365401 4.526517 5.387693 4.681453 5.755557 7.281968 7.922138 7.716506 8.894197 8.704169 9.239444 3.062673 4.971411 4.619592 1.792742 0.000000 6.078741 13.490178 3.358840 4.183042 8.813172 5.195783 5.212568 5.426144 4.410921 2.152007 5.451925 2.883649 5.361476 1.093670 6.052405 5.998297 7.152882 7.108778 7.619701 5.321109 5.325248 9.751401 10.384266 10.322402 11.498819 11.436515 11.974528 2.503783 5.956279 6.269040 3.074343 2.993491 0.000000 4.876621 12.168195 2.654843 3.857136 7.241940 5.269850 5.427095 6.166112 3.738426 2.154519 5.050271 2.811096 4.237641 1.092575 4.714257 4.876851 5.655215 5.795460 6.133170 5.736442 5.943505 8.248504 8.835839 8.949611 10.016360 10.111160 10.589022 3.066810 5.402075 5.854267 3.528750 2.505433 1.780737 0.000000 4.821020 13.493002 2.674267 4.403097 8.305661 4.788001 4.508752 5.435050 4.042940 2.149579 4.928305 3.502999 4.904293 1.091266 5.231524 5.874074 6.374782 6.920078 7.130989 5.326051 4.915512 9.413357 10.149311 10.019005 11.375536 11.253851 11.870409 2.486005 5.119193 5.915030 4.070346 3.722419 1.771184 1.773277 0.000000 4.901002 8.073038 3.768581 2.301721 4.573831 4.678066 5.836809 6.221749 2.678510 4.226919 3.640751 3.201373 2.131432 5.241376 3.366337 1.081861 3.849011 2.141399 3.377974 4.991018 6.594372 4.944701 5.820350 5.013067 6.635696 5.931887 6.671842 4.923990 4.321677 3.371361 3.841702 3.018127 5.841877 4.967558 6.015958 0.000000 2.801322 8.334597 5.030560 5.850993 2.543856 6.616483 7.072266 8.763091 4.740610 6.351777 5.266949 6.511150 3.418797 6.790978 2.154404 3.848629 1.081491 3.391096 2.142600 7.745730 8.338286 3.868775 4.879036 4.510420 6.176556 5.888036 6.589034 7.098910 4.793254 5.464542 7.564568 6.298821 7.832418 6.277826 6.876825 4.930481 0.000000 5.622669 5.807648 5.610370 4.710227 2.716920 6.825958 7.902275 8.583905 4.677229 6.322032 5.549892 5.460876 3.419185 7.054140 3.865409 2.151887 3.399055 1.081821 2.155455 7.325262 8.829337 2.640492 3.395501 2.872274 4.166597 3.744598 4.299353 7.154938 5.892333 5.197873 6.180603 4.980771 7.746033 6.488169 7.742774 2.471790 4.287434 0.000000 6.209145 12.035894 4.145370 2.776543 8.571997 2.136356 3.238712 2.149340 3.413048 3.938291 2.852423 3.526355 4.670731 5.399051 5.812320 5.050229 6.995903 6.374437 7.233972 1.078043 3.154380 9.106021 10.185291 8.870063 10.975999 9.759380 10.769132 3.465269 3.825969 2.735501 3.301547 4.518929 5.653122 6.018153 5.898443 4.525687 7.895100 6.884945 0.000000 6.470421 15.309361 4.858360 5.464503 10.709120 3.131994 2.100348 2.154835 5.217981 4.635333 4.471291 5.537638 6.641988 5.465097 7.169463 7.700246 8.546055 9.004383 9.372093 3.137462 1.079234 11.638959 12.771980 11.645373 13.828886 12.788920 13.824373 3.618115 4.631890 5.174838 5.521425 6.569480 5.692263 6.457321 5.195751 7.616955 9.094198 9.833931 4.167199 0.000000 7.337305 4.888043 8.273074 8.114800 2.579218 10.080921 10.920493 12.003439 7.757481 9.119418 8.716323 8.570966 6.288334 9.380283 5.937473 5.494037 4.741748 4.169997 3.679552 10.811178 12.002269 2.138926 1.082775 3.393836 2.160831 3.875712 3.393626 10.102086 8.731228 8.565183 9.423699 7.854151 10.138734 8.520991 9.882356 6.114837 4.853504 3.830060 10.530273 12.908310 0.000000 6.085068 4.881342 7.230994 6.614292 2.664540 7.813920 8.805693 9.796125 6.167185 8.290654 6.412713 7.702545 4.829864 9.184981 4.664100 4.102753 3.791859 3.075318 2.868331 8.513795 9.887658 2.148703 3.397743 1.082975 3.877682 2.154051 3.391481 8.955016 6.380291 5.852324 8.467311 7.491507 10.035012 8.737231 9.653736 4.691090 4.186443 2.986067 8.167132 10.871206 4.279427 0.000000 9.503545 2.862991 10.270663 9.684270 4.527269 11.748673 12.740525 13.587171 9.544834 11.032063 10.391723 10.247134 8.121345 11.429513 7.980386 7.074697 6.828083 5.732980 5.586011 12.324982 13.760364 3.392471 2.155037 3.876990 1.082244 3.402027 2.148899 11.973605 10.512020 10.026012 10.960335 9.539928 12.105863 10.608256 12.042848 7.457756 7.022988 5.012919 11.871882 14.735208 2.501527 4.959901 0.000000 8.560977 2.861309 9.436607 8.450026 4.569350 9.854713 10.964937 11.664972 8.288049 10.342502 8.534617 9.517310 7.037555 11.256316 7.070908 6.042628 6.194921 4.979867 5.077222 10.350422 11.943262 3.393010 3.875397 2.153074 3.401454 1.082320 2.150014 11.007241 8.642227 7.817995 10.134038 9.229590 12.005595 10.770404 11.842695 6.326832 6.570457 4.388627 9.817987 12.970647 4.958007 2.491100 4.290229 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3893329 0.0614457 0.0592194 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= 8.66D-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= 1328 1328 1328 1328 1328 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94761412030 -2045.03291193041 -0.085297810108 -2045.03267122723 0.000240703188 -2045.03352978395 -0.000858556727 -2045.03356884000 -0.000039056047 -2045.03358226948 -0.000013429484 -2045.03358386263 -0.000001593150 -2045.03358394591 -0.000000083279 -2045.03358395938 -0.000000013469 -2045.03358396003 -0.000000000648 -2045.03358396027 -0.000000000240 -2045.03358396034 -0.000000000076 -2045.03358396 12 2.037820260635e+03 -1.015163013716e+04 3.396906831008e+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. PT53103.900S Mon Jul 5 17:02:20 2021 GINC-DEPAZ22 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.033584 RMSD=5.616e-09 Dipole=-0.7087869,-0.5471125,-0.9350121 Quadrupole=-9.3820259,4.9413815,4.4406443,-8.9247034,-7.4554014,3.5792751 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6525708168 -1.0508554491 2.7569958496 0 -7.7224899719 -0.0962298434 -2.1700022117 0 3.3520258284 -0.4572214232 0.299948866 0 2.5396811646 0.975461852 -1.2785000815 0 -2.8253866505 -1.8399012528 0.6321762514 0 3.8371874887 2.3410699073 0.8418358916 0 4.8401298921 2.0345789397 1.7065850412 0 5.6093890869 3.3501122964 0.0302443366 0 2.3530004368 0.5144702791 0.060555553 0 4.317929644 -0.4112253147 -0.7662533461 0 2.5195225391 1.7512676913 0.9730594918 0 3.461442713 0.0901390236 -1.9237685607 0 0.9678786635 -0.1108694383 0.2404317244 0 4.9320054697 -1.7839325687 -0.940357736 0 0.5744770363 -0.8194532514 1.3861003124 0 0.0204385306 0.0291582018 -0.776782171 0 -0.6970861661 -1.3689164362 1.5008816004 0 -1.2570296269 -0.5134640353 -0.687663797 0 -1.6108408517 -1.2165031367 0.4614527535 0 4.3217095736 3.1212871882 -0.1514726617 0 5.8760544417 2.6638374328 1.1786877553 0 -3.9372084848 -1.3881703801 -0.057452 0 -4.6675114107 -2.3183951798 -0.7886848639 0 -4.363021631 -0.0645882089 0.0401458091 0 -5.8364072554 -1.9247083363 -1.4363056483 0 -5.5253834947 0.3338716819 -0.612296444 0 -6.2530148146 -0.6002811466 -1.3462041537 0 5.0891362739 0.3276350838 -0.5194305924 0 2.3839518827 1.4718813077 2.0144839622 0 1.7664587633 2.4891829265 0.6914459851 0 4.0150630781 0.6630220502 -2.6678236564 0 2.9243291432 -0.7356245122 -2.40703554 0 5.6568649536 -1.7722465691 -1.7592326998 0 4.1581821533 -2.5236313676 -1.1589046931 0 5.450473531 -2.0823055526 -0.0276554942 0 0.3070616294 0.572677341 -1.6672069679 0 -0.9860423389 -1.9161957756 2.3877938224 0 -1.9613318543 -0.3949243751 -1.5002179614 0 3.7081328107 3.4745186072 -0.9644468806 0 6.8516689525 2.635107703 1.6392267082 0 -4.3174935408 -3.3416937965 -0.8411200737 0 -3.7872427389 0.644950715 0.6214104774 0 -6.4154183981 -2.6382817436 -2.0079797742 0 -5.8697683185 1.3577330845 -0.5450397101