Gaussian 09 GINC-KIMIK2024 CBGUSER 000166256 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 399.6833999999997 0 1 AuxInfo=1/0/N:18,28,27,24,26,20,15,29,12,13,21,23,25,17,22,14,16,19,1,11,6,7,9,8,10,2,3,4,5/E:(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1/rA:46ClOO1O1O1NNN2N2NN1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;;s6;s2s12;s6;s14;s7s15;s1s14;s13;s8s16;s17s19;s3s7;s9;s22;s22;s10;s23s25;s24s25;s21;s11s23;s12;s12;s13;s6;s15;s18;s18;s18;s20;s7;s2;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5955.inp" -scrdir="/scratch/" chk=000166256.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000166256 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 35 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 20 21 22 22 23 23 24 24 25 25 26 27 28 28 28 17 13 40 21 10 10 12 14 33 16 21 39 9 19 22 25 29 13 30 31 18 32 15 17 16 34 19 20 35 36 37 20 38 28 23 24 26 29 27 41 26 27 42 43 44 45 46 1.7275 1.4264 0.9725 1.2268 1.2548 1.2547 1.4456 1.3848 1.0142 1.3978 1.3997 1.0179 1.2527 1.401 1.4054 1.42 1.1592 1.5267 1.0966 1.0971 1.5227 1.0955 1.4087 1.4098 1.3948 1.0773 1.3949 1.3949 1.0954 1.0957 1.0942 1.3948 1.0879 1.5081 1.3929 1.3932 1.3949 1.4317 1.3947 1.0871 1.3948 1.3949 1.0884 1.087 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 12 14 16 16 21 9 8 4 4 5 6 6 6 13 13 30 2 2 2 12 12 18 6 6 15 14 14 16 7 7 15 1 1 14 13 13 13 35 35 36 8 8 16 17 17 19 3 3 7 9 9 23 22 22 26 22 22 27 10 10 26 23 23 25 24 24 25 21 21 21 44 44 45 2 6 6 6 7 7 7 8 9 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 28 28 28 28 28 28 40 14 33 33 21 39 39 19 22 5 25 25 13 30 31 30 31 31 12 18 32 18 32 32 15 17 17 16 34 34 15 19 19 14 20 20 35 36 37 36 37 37 16 20 20 19 38 38 7 28 28 23 24 24 26 29 29 27 41 41 26 27 27 25 42 42 25 43 43 44 45 46 45 46 46 108.0236 123.6478 118.9031 117.4456 128.0452 115.0481 116.9067 109.8691 109.8893 122.0282 118.9777 118.9941 109.8623 110.4483 109.4025 108.802 109.2772 109.0258 108.6291 108.6525 107.5941 111.1901 110.7235 109.9484 119.7399 122.2576 118.0025 121.0191 117.293 121.6878 119.1161 120.8913 119.9926 120.4993 118.5217 120.9789 110.2918 111.2057 111.2737 106.6408 108.5946 108.6848 120.9476 119.0481 120.0043 120.0026 120.2893 119.708 127.5236 120.7947 111.6814 121.1255 118.6284 120.2461 119.8814 121.2129 118.9058 119.8773 120.6814 119.4413 120.0351 119.9675 119.9974 119.9961 118.9016 121.1023 120.0017 117.9641 122.0342 109.6597 109.8208 109.9153 109.0444 109.5175 108.8633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 11 11 29 29 23 23 2 2 -1 -2 179.999 estimate D2E/DX2|estimate D2E/DX2 179.9962 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 40 40 40 14 14 14 33 33 33 12 12 33 33 21 21 39 39 16 16 39 39 19 9 9 8 8 4 4 5 5 6 6 6 30 30 30 31 31 31 2 2 2 12 12 12 32 32 32 6 6 17 17 6 6 15 15 14 14 34 34 7 7 15 15 1 1 14 14 8 8 16 16 3 3 3 7 7 7 9 9 24 24 9 9 23 23 22 22 29 29 22 22 41 41 10 10 27 27 10 10 26 26 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 21 21 21 21 9 19 19 22 22 25 25 25 25 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 28 28 28 28 28 28 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 12 18 32 13 30 31 13 30 31 15 17 15 17 15 19 15 19 3 28 3 28 22 16 20 23 24 26 27 26 27 2 18 32 2 18 32 2 18 32 35 36 37 35 36 37 35 36 37 16 34 16 34 1 20 1 20 7 19 7 19 8 20 8 20 19 38 19 38 17 38 17 38 44 45 46 44 45 46 26 29 26 29 27 41 27 41 25 42 25 42 25 43 25 43 23 42 23 42 24 43 24 43 -60.3786 60.7116 179.7109 -178.6812 -58.6532 61.3591 2.0186 122.0466 -117.941 0.0064 -179.9941 179.3161 -0.6844 0.0005 -179.9662 179.9747 0.008 0.179 179.9986 -179.7948 0.0248 179.9937 -90.0878 89.9973 90.0022 -89.9989 -179.9936 0.0051 -0.0159 179.9828 -60.4721 -179.9885 57.4707 178.5043 58.9879 -63.5529 59.5637 -59.9527 177.5065 58.2885 -59.8077 178.8719 177.7909 59.6948 -61.6256 -59.2219 -177.3181 61.3615 -179.9944 -0.1365 0.0061 179.864 -0.0596 179.9939 179.9399 -0.0066 -179.972 -0.0049 0.1764 -179.8565 0.0564 179.9705 -179.9101 0.0041 -179.9416 -0.0607 0.0059 179.8867 179.9112 0.0297 -0.0045 -179.8861 116.045 -3.7625 -123.5058 -63.7884 176.4041 56.6608 179.9915 0.0408 -0.0074 -179.9581 -179.9975 -0.0498 0.0014 179.9491 0.0069 -179.9916 179.9587 -0.0398 0.0051 179.9931 -179.9432 0.0448 179.9984 -0.0032 -0.0003 179.9981 179.9956 0.0082 -0.0056 -179.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 236 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116099 LenC2= 16828 LenP2D= 50907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.87D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00429 0.00518 0.00671 0.01158 0.01225 0.01427 0.01444 0.01512 0.01689 0.01710 0.01770 0.01890 0.01938 0.01948 0.01980 0.02012 0.02037 0.02050 0.02094 0.02103 0.02127 0.02149 0.02155 0.02158 0.02159 0.02166 0.02170 0.02197 0.02214 0.02727 0.04075 0.04596 0.04725 0.04818 0.05571 0.05616 0.05661 0.06073 0.07173 0.07259 0.07437 0.07665 0.08940 0.10420 0.11100 0.12474 0.14924 0.15692 0.15735 0.15942 0.15977 0.15991 0.16000 0.16002 0.16006 0.16025 0.16033 0.16077 0.16193 0.16518 0.17157 0.19990 0.21214 0.21931 0.22017 0.22395 0.23084 0.23286 0.23735 0.24152 0.24508 0.24680 0.24853 0.24974 0.25000 0.25004 0.25027 0.25203 0.25570 0.25831 0.27775 0.29799 0.29897 0.30334 0.31593 0.32975 0.33978 0.34069 0.34147 0.34176 0.34189 0.34347 0.34397 0.34432 0.34605 0.35004 0.35078 0.35155 0.35223 0.36065 0.38485 0.39058 0.40029 0.40821 0.41193 0.41750 0.42235 0.42402 0.42622 0.43428 0.44586 0.44907 0.45274 0.45357 0.45876 0.46200 0.46408 0.46493 0.46648 0.47140 0.47887 0.48854 0.49709 0.52753 0.61632 0.77629 0.81507 0.82376 0.91298 1.25649 1.65480 RFO step: Lambda=-2.89941361D-06. 1 2 3 0.00222980 0.00000537 0.00000000 0.00000274 0.00000058 0.00000058 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 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 3.46057 2.80157 1.87461 2.39553 2.44448 2.44505 2.76953 2.58561 1.94408 2.64999 2.65873 1.95097 2.51289 2.61311 2.66092 2.78756 2.26222 2.92301 2.09046 2.10210 2.89731 2.08651 2.69395 2.73472 2.66160 2.05961 2.74670 2.60405 2.08411 2.09297 2.08829 2.71333 2.06576 2.87326 2.73512 2.69771 2.67407 2.71363 2.64405 2.06653 2.66018 2.67724 2.06642 2.06495 2.08673 2.07680 2.08494 1.90667 2.18182 2.00752 2.08554 2.22856 2.01440 2.04022 2.03760 1.99343 2.16541 2.05640 2.06138 1.89996 1.92602 1.93265 1.90843 1.92475 1.87195 1.91349 1.95679 1.79377 1.96226 1.90055 1.92911 2.12504 2.09894 2.05920 2.11475 2.11112 2.05729 2.14740 2.04776 2.08803 2.06113 2.09223 2.12982 1.92275 1.94101 1.93795 1.89366 1.88835 1.87843 2.03662 2.16789 2.07866 2.09585 2.13087 2.05647 2.14586 2.14242 1.99491 2.22045 1.99964 2.06309 2.09133 2.14592 2.04594 2.12812 2.04070 2.11436 2.07607 2.08423 2.12288 2.09009 2.11081 2.08228 2.07085 2.12909 2.08324 1.93756 1.89399 1.94498 1.91270 1.85571 1.91878 3.24735 3.13801 -1.38683 0.80547 2.87727 -2.89700 -0.80251 1.26745 0.38405 2.47854 -1.73468 0.03472 -3.11016 3.03110 -0.11379 0.00849 -3.13769 -3.13479 0.00220 -0.01035 3.13246 3.13296 -0.00742 3.13735 -3.13895 -0.00243 -0.01188 3.13073 -3.13953 0.00167 -0.00048 3.14072 -0.79570 -2.98486 1.15439 -2.90104 1.19298 -0.95096 1.32785 -0.86131 -3.00525 0.99011 -1.11018 3.08177 -3.12772 1.05518 -1.03606 -0.99992 -3.10021 1.09174 3.12634 -0.02324 -0.01204 3.12157 0.01513 -3.12974 -3.12963 0.00869 -3.13938 0.00691 0.00995 -3.12694 0.00154 -3.13525 3.13870 0.00191 3.13817 -0.00359 -0.00010 3.14134 3.14152 0.00008 -0.00527 3.13648 2.05705 -0.04596 -2.16114 -1.08575 3.09442 0.97925 -3.14032 0.00132 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0.00002 0.00029 0.00007 -0.00011 -0.00015 0.00047 0.00018 0.00002 0.00004 0.00004 -0.00005 -0.00002 -0.00001 0.00002 0.00009 -0.00001 -0.00007 0.00002 -0.00041 0.00011 0.00000 0.00003 -0.00002 -0.00018 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 -0.00013 -0.00003 0.00004 0.00003 -0.00006 0.00001 0.00003 -0.00003 -0.00004 -0.00006 0.00011 0.00027 -0.00026 0.00004 -0.00051 0.00042 0.00009 0.00034 0.00019 0.00019 -0.00013 -0.00006 -0.00005 0.00012 -0.00004 0.00000 -0.00011 0.00008 -0.00019 0.00020 0.00012 -0.00006 -0.00012 0.00006 -0.00001 0.00000 0.00001 -0.00007 0.00018 -0.00012 0.00013 -0.00011 -0.00003 0.00000 0.00004 -0.00003 0.00012 -0.00008 -0.00005 0.00008 -0.00001 -0.00006 -0.00058 0.00031 0.00027 -0.00016 -0.00006 0.00022 -0.00018 0.00014 0.00003 -0.00003 -0.00003 0.00005 -0.00002 0.00014 -0.00012 0.00002 0.00003 -0.00005 -0.00008 -0.00007 0.00015 -0.00010 0.00010 0.00000 -0.00010 0.00005 0.00005 0.00017 -0.00021 -0.00010 0.00006 -0.00010 0.00018 -0.00063 -0.00013 -0.00377 -0.00385 -0.00361 0.00196 0.00200 0.00215 0.00150 0.00154 0.00169 -0.00073 -0.00042 -0.00027 0.00003 0.00128 0.00091 0.00103 0.00066 0.00373 -0.00369 0.00398 -0.00344 0.00102 -0.00036 -0.00011 0.00063 0.00196 -0.00075 -0.00064 0.00022 0.00033 0.00070 0.00063 0.00068 0.00059 0.00052 0.00057 0.00056 0.00049 0.00054 0.00025 0.00013 0.00029 0.00010 -0.00002 0.00014 -0.00006 -0.00018 -0.00002 0.00004 -0.00023 -0.00026 -0.00053 -0.00062 -0.00025 -0.00033 0.00004 0.00011 0.00049 0.00038 0.00075 0.00009 -0.00015 -0.00027 -0.00051 0.00031 -0.00008 -0.00007 -0.00046 0.00004 0.00041 0.00030 0.00067 -0.00557 -0.00562 -0.00564 0.00183 0.00179 0.00176 0.00040 -0.00021 -0.00098 -0.00158 0.00009 -0.00028 0.00130 0.00092 0.00014 0.00037 0.00072 0.00094 -0.00074 -0.00012 -0.00035 0.00027 0.00055 0.00033 0.00044 0.00022 -0.00026 -0.00087 -0.00015 -0.00075 3.46053 2.80161 1.87461 2.39561 2.44463 2.44521 2.76953 2.58562 1.94409 2.65028 2.65880 1.95086 2.51274 2.61358 2.66110 2.78758 2.26226 2.92305 2.09041 2.10208 2.89730 2.08653 2.69404 2.73472 2.66153 2.05963 2.74629 2.60416 2.08411 2.09301 2.08827 2.71315 2.06573 2.87323 2.73510 2.69768 2.67409 2.71350 2.64402 2.06657 2.66021 2.67718 2.06643 2.06497 2.08670 2.07675 2.08489 1.90678 2.18210 2.00726 2.08558 2.22806 2.01481 2.04031 2.03794 1.99361 2.16560 2.05627 2.06132 1.89991 1.92614 1.93261 1.90844 1.92464 1.87202 1.91330 1.95699 1.79389 1.96220 1.90043 1.92917 2.12502 2.09894 2.05922 2.11469 2.11130 2.05717 2.14753 2.04765 2.08800 2.06113 2.09227 2.12979 1.92287 1.94092 1.93791 1.89374 1.88834 1.87837 2.03604 2.16820 2.07893 2.09569 2.13080 2.05669 2.14568 2.14256 1.99493 2.22042 1.99961 2.06315 2.09131 2.14606 2.04581 2.12814 2.04073 2.11431 2.07599 2.08416 2.12303 2.08999 2.11091 2.08228 2.07075 2.12915 2.08329 1.93773 1.89378 1.94487 1.91276 1.85561 1.91897 3.24672 3.13789 -1.39060 0.80162 2.87366 -2.89504 -0.80051 1.26960 0.38555 2.48008 -1.73300 0.03400 -3.11058 3.03083 -0.11375 0.00977 -3.13679 -3.13377 0.00286 -0.00662 3.12877 3.13694 -0.01086 3.13837 -3.13931 -0.00254 -0.01125 3.13269 -3.14029 0.00103 -0.00026 3.14105 -0.79500 -2.98423 1.15507 -2.90045 1.19350 -0.95039 1.32841 -0.86082 -3.00471 0.99036 -1.11005 3.08206 -3.12762 1.05516 -1.03592 -0.99998 -3.10039 1.09172 3.12638 -0.02347 -0.01229 3.12105 0.01451 -3.12999 -3.12996 0.00873 -3.13927 0.00740 0.01033 -3.12619 0.00162 -3.13540 3.13843 0.00140 3.13847 -0.00367 -0.00017 3.14088 3.14156 0.00049 -0.00497 3.13715 2.05148 -0.05158 -2.16678 -1.08392 3.09620 0.98100 -3.13993 0.00112 -0.00076 3.14028 3.14039 -0.00170 0.00092 -3.14117 0.00023 -3.14159 -3.14085 0.00053 -0.00053 3.14086 3.14159 -0.00021 3.14149 0.00011 0.00018 -3.14119 -3.14135 0.00045 -0.00004 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000732 0.000106 0.009775 0.002231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.131396e-06 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 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 20 21 22 22 23 23 24 24 25 25 26 27 28 28 28 17 13 40 21 10 10 12 14 33 16 21 39 9 19 22 25 29 13 30 31 18 32 15 17 16 34 19 20 35 36 37 20 38 28 23 24 26 29 27 41 26 27 42 43 44 45 46 1.8313 1.4825 0.992 1.2677 1.2936 1.2939 1.4656 1.3682 1.0288 1.4023 1.4069 1.0324 1.3298 1.3828 1.4081 1.4751 1.1971 1.5468 1.1062 1.1124 1.5332 1.1041 1.4256 1.4472 1.4085 1.0899 1.4535 1.378 1.1029 1.1076 1.1051 1.4358 1.0932 1.5205 1.4474 1.4276 1.4151 1.436 1.3992 1.0936 1.4077 1.4167 1.0935 1.0927 1.1043 1.099 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 12 12 14 16 16 21 9 8 4 4 5 6 6 6 13 13 30 2 2 2 12 12 18 6 6 15 14 14 16 7 7 15 1 1 14 13 13 13 35 35 36 8 8 16 17 17 19 3 3 7 9 9 23 22 22 26 22 22 27 10 10 26 23 23 25 24 24 25 21 21 21 44 44 45 2 6 6 6 7 7 7 8 9 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 28 28 28 28 28 28 40 14 33 33 21 39 39 19 22 5 25 25 13 30 31 30 31 31 12 18 32 18 32 32 15 17 17 16 34 34 15 19 19 14 20 20 35 36 37 36 37 37 16 20 20 19 38 38 7 28 28 23 24 24 26 29 29 27 41 41 26 27 27 25 42 42 25 43 43 44 45 46 45 46 46 109.2439 125.0092 115.0226 119.4928 127.6874 115.4165 116.8961 116.746 114.2148 124.0686 117.8229 118.1083 108.8594 110.353 110.7327 109.3452 110.28 107.2547 109.6351 112.1158 102.7755 112.4295 108.8935 110.5299 121.7556 120.2606 117.9835 121.1664 120.9581 117.8739 123.0367 117.3277 119.635 118.0942 119.8758 122.0297 110.1654 111.2114 111.0366 108.4988 108.1945 107.6259 116.6899 124.2112 119.0983 120.0836 122.0896 117.8268 122.9487 122.7516 114.2997 127.2226 114.5708 118.2066 119.8246 122.9519 117.2235 121.9322 116.9236 121.1441 118.9501 119.4178 121.6321 119.7534 120.9407 119.3059 118.6511 121.9881 119.3608 111.0142 108.5177 111.439 109.5896 106.3243 109.9382 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A76 11 29 23 2 -1 186.0595 -DE/DX|=|-0.0002 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 40 40 40 14 14 14 33 33 33 12 12 33 33 21 21 39 39 16 16 39 39 19 9 9 8 8 4 4 5 5 6 6 6 30 30 30 31 31 31 2 2 2 12 12 12 32 32 32 6 6 17 17 6 6 15 15 14 14 34 34 7 7 15 15 1 1 14 14 8 8 16 16 3 3 3 7 7 7 9 9 24 24 9 9 23 23 22 22 29 29 22 22 41 41 10 10 27 27 10 10 26 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 21 21 21 21 9 19 19 22 22 25 25 25 25 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 28 28 28 28 28 28 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 12 18 32 13 30 31 13 30 31 15 17 15 17 15 19 15 19 3 28 3 28 22 16 20 23 24 26 27 26 27 2 18 32 2 18 32 2 18 32 35 36 37 35 36 37 35 36 37 16 34 16 34 1 20 1 20 7 19 7 19 8 20 8 20 19 38 19 38 17 38 17 38 44 45 46 44 45 46 26 29 26 29 27 41 27 41 25 42 25 42 25 43 25 43 23 42 23 42 24 43 24 -79.4594 46.1503 164.8553 -165.9856 -45.9806 72.6197 22.0046 142.0097 -99.3901 1.9895 -178.199 173.6691 -6.5195 0.4867 -179.7766 -179.6104 0.1263 -0.5931 179.4765 179.5052 -0.4252 179.7572 -179.8484 -0.1394 -0.6808 179.3773 -179.882 0.0957 -0.0277 179.95 -45.5902 -171.0199 66.1415 -166.2175 68.3529 -54.4857 76.0804 -49.3493 -172.1879 56.7293 -63.6084 176.5725 -179.205 60.4573 -59.3618 -57.2911 -177.6288 62.552 179.1258 -1.3315 -0.6898 178.853 0.8668 -179.3207 -179.3147 0.4977 -179.8733 0.3959 0.5703 -179.1605 0.088 -179.6366 179.834 0.1095 179.8037 -0.2055 -0.0055 179.9854 179.9956 0.0044 -0.302 179.7068 117.8603 -2.6336 -123.8239 -62.2092 177.297 56.1066 -179.9273 0.0758 0.0127 180.0158 179.9259 -0.0813 -0.0216 -180.0288 0.0047 -180.0207 -179.9983 -0.0237 0.0124 179.9646 180.02 -0.0279 179.9628 -0.0122 -0.0144 -179.9894 -179.9711 0.0754 0.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.6833999999997 AuxInfo=1/0/N:18,28,27,24,26,20,15,29,12,13,21,23,25,17,22,14,16,19,1,11,6,7,9,8,10,2,3,4,5/E:(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1/rA:46ClOO1O1O1NNN2N2NN1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;;s6;s2s12;s6;s14;s7s15;s1s14;s13;s8s16;s17s19;s3s7;s9;s22;s22;s10;s23s25;s24s25;s21;s11s23;s12;s12;s13;s6;s15;s18;s18;s18;s20;s7;s2;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.959100 0.000000 6.856495 6.457430 0.000000 11.655950 14.858776 10.293461 0.000000 11.148958 14.899325 11.136547 2.195134 0.000000 3.042305 2.825282 4.692121 12.343021 12.366392 0.000000 5.914732 7.231648 2.357092 8.255631 8.896587 4.823340 0.000000 5.093975 8.270172 5.132354 6.830913 6.844770 5.603581 2.833014 0.000000 5.582418 8.620083 5.538194 6.309705 6.321381 6.144384 3.292910 1.252685 0.000000 10.765374 14.230605 10.113111 1.254821 1.254653 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7.298177 8.988776 9.482644 14.965561 11.588171 2.515967 1.522683 4.997960 5.310753 6.686483 6.227267 0.000000 3.992478 6.884664 4.392611 8.195874 8.215892 4.202599 2.429303 1.401027 2.173725 7.531095 4.594906 5.131631 6.532090 2.818034 2.415861 1.394909 2.415989 7.632117 0.000000 2.689077 6.344781 5.342244 9.105949 8.829612 3.717776 3.700226 2.409579 3.024040 8.304447 4.275386 4.935960 6.149906 2.440877 2.789648 2.416027 1.394889 7.435350 1.394818 0.000000 6.862324 7.263355 1.226785 9.076334 9.952434 5.182807 1.399689 4.225316 4.599694 8.913035 8.035157 5.058054 6.534958 4.350030 2.941331 2.514807 5.159749 6.922167 3.761188 4.929012 0.000000 6.807836 10.025478 6.548349 4.937359 4.938236 7.528429 4.256281 2.177702 1.405439 4.206231 3.520462 8.395629 9.823391 6.164484 5.597639 4.292236 5.574219 10.848138 3.440401 4.261467 5.478756 0.000000 7.103742 10.816653 7.850425 4.721509 4.122694 8.320722 5.530471 3.052915 2.437080 3.714523 2.590948 9.331017 10.694450 6.967416 6.615775 5.376340 6.139114 11.823209 4.293267 4.777402 6.808400 1.392916 0.000000 7.951105 10.757283 6.463265 4.120939 4.721456 8.284699 4.302212 3.021337 2.406753 3.713880 4.848485 8.975036 10.460110 6.937628 6.126945 4.765592 6.567556 11.344113 4.253526 5.320015 5.294447 1.393171 2.415808 0.000000 9.405028 12.810865 8.847103 2.306003 2.306054 10.289134 6.626699 4.765471 4.191405 1.420043 4.823926 11.133387 12.580859 8.914946 8.290264 6.931524 8.278829 13.569501 6.132606 6.917692 7.668347 2.786188 2.415930 2.415873 0.000000 8.458075 12.200018 8.907512 3.570153 2.728579 9.687940 6.595264 4.279139 3.706889 2.438221 3.486070 10.669166 12.053895 8.324953 7.904802 6.612967 7.512763 13.154919 5.597366 6.138817 7.795048 2.412869 1.394893 2.789627 1.394837 0.000000 9.181150 12.147239 7.712638 2.726959 3.569595 9.656835 5.605158 4.256483 3.686871 2.437417 5.380286 10.359073 11.846285 8.299855 7.500253 6.126548 7.866585 12.725855 5.566758 6.569782 6.514332 2.412890 2.789582 1.394718 1.394868 2.415924 0.000000 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-2.6546 2.6451 2.5871 381.0989 -128.2702 -19.0795 -82.1948 -43.6629 -11.0183 -33.8714 -19.7170 7.7378 14.0309 -23716.2511 -4360.1769 -337.9675 -1144.7246 230.4101 3.3199 -25.1105 -81.6268 -45.7419 -4527.8054 -3272.8009 -759.5849 122.1864 40.8414 -80.9166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.6833999999997 AuxInfo=1/0/N:18,28,27,24,26,20,15,29,12,13,21,23,25,17,22,14,16,19,1,11,6,7,9,8,10,2,3,4,5/E:(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1/rA:46ClOO1O1O1NNN2N2NN1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;;s6;s2s12;s6;s14;s7s15;s1s14;s13;s8s16;s17s19;s3s7;s9;s22;s22;s10;s23s25;s24s25;s21;s11s23;s12;s12;s13;s6;s15;s18;s18;s18;s20;s7;s2;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.515985 0.000000 6.979670 6.921112 0.000000 11.412508 15.346706 11.782741 0.000000 11.799532 15.301710 10.791081 2.285290 0.000000 3.030305 2.739838 4.792653 12.759091 12.614142 0.000000 6.066421 7.527709 2.350852 9.492879 8.660026 4.910624 0.000000 5.277165 8.312461 5.015390 7.309817 6.999988 5.614204 2.718386 0.000000 5.377630 8.980682 6.336162 6.388282 6.448901 6.370812 4.048133 1.329762 0.000000 10.953899 14.675268 10.697159 1.293564 1.293863 12.029892 8.452513 6.464402 5.709701 0.000000 8.319404 10.581438 5.031576 7.101940 5.810683 7.896464 3.160604 3.201848 3.965633 5.899412 0.000000 4.469981 2.476201 4.461787 13.845045 13.514795 1.465572 5.274938 6.568850 7.489567 13.033178 8.413828 0.000000 4.994107 1.482525 5.875912 15.165228 14.932440 2.450718 6.782702 7.952658 8.783333 14.402631 9.915035 1.546790 0.000000 2.818464 4.086852 4.202489 11.417169 11.245947 1.368247 3.769663 4.246018 5.032568 10.669284 6.620116 2.514135 3.761261 0.000000 4.139191 5.081887 2.843599 11.014841 10.573468 2.440797 2.470585 3.705224 4.782569 10.141365 5.514800 2.959653 4.440009 1.425575 0.000000 4.665416 6.425098 2.954090 9.687742 9.175086 3.724673 1.402313 2.414602 3.622044 8.775567 4.172098 4.368011 5.838916 2.468655 1.408458 0.000000 1.831254 4.862634 5.286719 10.500820 10.582470 2.441720 4.235206 3.726929 4.164147 9.873353 6.599325 3.825774 4.857263 1.447154 2.462222 2.834492 0.000000 6.498028 2.502004 6.256546 16.398726 16.025387 3.821451 7.598451 9.112881 10.044693 15.574688 10.758518 2.559869 1.533191 5.045890 5.453430 6.852483 6.262629 0.000000 4.131618 6.931312 4.388817 8.614966 8.381393 4.233186 2.439377 1.382801 2.309860 7.818648 4.189006 5.230915 6.589131 2.865287 2.474055 1.453492 2.438050 7.784432 0.000000 2.786824 6.227016 5.370808 9.127204 9.220547 3.707435 3.750598 2.491263 2.788533 8.496429 5.569597 4.983865 6.143772 2.471522 2.848359 2.490799 1.378005 7.497448 1.435831 0.000000 7.051111 7.731648 1.267660 10.587708 9.537272 5.340303 1.406938 4.110806 5.438438 9.477372 3.765053 5.317277 6.796760 4.455173 3.031070 2.521570 5.250190 7.346898 3.790204 5.004973 0.000000 6.758064 10.370080 7.147689 5.045418 5.047670 7.736616 4.797141 2.299348 1.408098 4.308807 3.667620 8.799636 10.131296 6.384009 5.992131 4.712066 5.569800 11.353706 3.569957 4.195705 6.094819 0.000000 7.883750 11.139013 6.970723 4.813665 4.182475 8.439684 4.683765 2.829718 2.557982 3.784403 2.629456 9.336682 10.751600 7.071776 6.405759 5.018641 6.496540 11.857095 4.212242 5.172818 5.788809 1.447365 0.000000 7.247286 11.211371 8.532518 4.174387 4.798199 8.676674 6.187028 3.576737 2.385875 3.771219 4.988564 9.850246 11.103196 7.366415 7.167559 5.971440 6.356104 12.401431 4.695683 4.994132 7.507298 1.427566 2.466984 0.000000 9.505661 13.201197 9.412001 2.372864 2.376651 10.558838 7.120272 5.011627 4.235328 1.475112 4.829997 11.577950 12.937791 9.199955 8.703955 7.353673 8.399344 14.124069 6.355305 7.022862 8.223590 2.833698 2.441547 2.421918 0.000000 9.188647 12.547513 8.216351 3.641925 2.767583 9.852308 5.991918 4.239282 3.812452 2.483521 3.463895 10.748955 12.165812 8.484177 7.812417 6.418963 7.871434 13.264765 5.621969 6.527857 6.993958 2.476789 1.415056 2.826043 1.407709 0.000000 8.638909 12.599946 9.569567 2.776193 3.657008 10.045365 7.222081 4.766553 3.697413 2.497206 5.475676 11.186969 12.465998 8.721444 8.439325 7.181034 7.746602 13.741675 5.986000 6.379288 8.465215 2.471548 2.853069 1.399171 1.416733 2.465908 0.000000 8.459501 9.228681 2.450358 10.374718 9.033027 6.860599 2.460060 4.795089 6.053184 9.176850 3.277982 6.797542 8.255613 5.945954 4.528920 3.818254 6.636253 8.704999 4.863240 6.208827 1.520466 6.390752 5.740049 7.814688 8.075276 6.733287 8.566532 0.000000 7.950214 10.691482 5.799974 6.060575 5.018163 7.974261 3.646188 2.674171 3.081367 4.915987 1.197118 8.682941 10.154595 6.634245 5.724990 4.319438 6.351745 11.131925 3.921241 5.163594 4.566095 2.533373 1.435992 3.807232 3.731131 2.433844 4.287772 4.349533 0.000000 5.074444 3.418329 3.777916 13.717362 13.254125 2.121175 4.837038 6.427533 7.451287 12.846697 7.980729 1.106224 2.179432 2.767850 2.777943 4.122044 4.161346 2.871877 5.162713 5.152197 4.708993 8.696576 9.108768 9.825943 11.413158 10.505706 11.122662 6.139721 8.348432 0.000000 4.989477 2.871396 4.290522 13.991623 13.584548 2.130625 5.273451 6.732214 7.702325 13.147643 8.387599 1.112383 2.196070 2.938407 3.146441 4.493332 4.252245 2.739988 5.444122 5.317239 5.199315 8.971741 9.435361 10.062161 11.707687 10.834661 11.373840 6.631182 8.719060 1.786375 0.000000 4.967735 2.034929 6.227541 15.176707 14.996257 2.738230 7.015476 8.056881 8.835801 14.441358 10.092380 2.172031 1.104133 3.963191 4.701710 6.042104 4.935602 2.181086 6.708921 6.206776 7.090040 10.183156 10.840394 11.113462 12.979954 12.244683 12.475501 8.539623 10.290937 2.463801 3.095701 0.000000 2.527825 2.241248 5.815861 13.129589 13.146977 1.028760 5.809158 6.184209 6.775011 12.481878 8.694838 2.117005 2.498948 2.077596 3.364435 4.543082 2.630764 3.978738 4.810556 4.003268 6.329752 8.173451 9.007611 8.985418 11.006853 10.406754 10.376555 7.847938 8.672207 2.948219 2.744547 2.708443 0.000000 5.012817 5.036947 2.087725 11.825203 11.223002 2.716096 2.690919 4.559482 5.729745 10.887467 5.851209 2.648366 4.158868 2.195143 1.089897 2.146394 3.463913 4.909369 3.451197 3.938023 2.700492 6.857982 7.110854 8.099981 9.481048 8.490985 9.325854 4.209500 6.259315 2.216097 2.690050 4.510548 3.735346 0.000000 7.035535 2.739794 7.330155 17.309179 17.003169 4.617946 8.642354 10.057460 10.935446 16.517963 11.801163 3.513386 2.175497 5.913245 6.444777 7.848380 7.029932 1.102861 8.710174 8.317344 8.417568 12.268626 12.827888 13.268049 15.059720 14.238997 14.624612 9.775505 12.144801 3.853811 3.772283 2.505350 4.584551 5.958489 0.000000 6.804121 2.811064 6.250316 16.532008 16.116130 4.114999 7.666592 9.254493 10.210296 15.690384 10.803213 2.832941 2.192287 5.275600 5.602013 6.977795 6.511259 1.107554 7.947420 7.712671 7.359964 11.499927 11.965577 12.568746 14.248323 13.365663 13.896476 8.683256 11.208627 3.285662 2.558381 3.107468 4.299555 5.008331 1.793904 0.000000 7.044849 3.459561 5.800570 16.407742 15.907734 4.198522 7.363366 9.111142 10.127469 15.528563 10.493717 2.820579 2.188208 5.267466 5.428820 6.777282 6.581923 1.105077 7.837727 7.721893 6.953170 11.383982 11.777409 12.501256 14.099101 13.168320 13.807957 8.227232 10.957863 2.691941 3.047338 2.553179 4.563330 4.734336 1.788460 1.785801 0.000000 2.946210 6.957467 6.402163 8.514250 8.856290 4.605938 4.609874 2.729322 2.472268 8.012258 5.930874 5.958261 7.018888 3.473880 3.941082 3.470073 2.166655 8.425541 2.173009 1.093155 5.936879 3.823365 5.022510 4.339931 6.560325 6.277200 5.738657 7.033869 5.315501 6.182027 6.307912 7.031648 4.730305 5.030523 9.191446 8.652839 8.704917 0.000000 6.543205 8.436878 3.241816 8.541447 7.639372 5.768659 1.032408 2.252684 3.522501 7.469450 2.164487 6.249859 7.751302 4.536232 3.360785 2.067630 4.737630 8.613014 2.538175 3.968348 2.087946 4.025092 3.728931 5.446728 6.170269 4.996295 6.377414 2.542561 2.621731 5.838533 6.256173 7.951862 6.609367 3.706562 9.649831 8.681177 8.388483 4.639583 0.000000 5.013109 0.992001 7.080414 15.680602 15.601046 3.219796 7.781656 8.649344 9.340985 14.995198 10.829223 2.815272 2.037494 4.498523 5.398986 6.733510 5.305183 2.597652 7.285410 6.633274 7.924530 10.714036 11.450116 11.572696 13.527714 12.853506 12.950944 9.395392 10.971598 3.826276 2.819718 2.863746 2.806505 5.286220 2.859808 2.501022 3.645149 7.372983 8.698108 0.000000 6.636344 10.814320 8.862383 4.855835 5.781515 8.398876 6.561597 3.849435 2.526790 4.669227 5.823345 9.667010 10.827158 7.153840 7.169618 6.112811 5.993336 12.191387 4.722085 4.695906 7.938270 2.155826 3.443896 1.093560 3.426352 3.919170 2.176291 8.423801 4.681700 9.735588 9.928304 10.807876 8.588461 8.173040 13.002516 12.384325 12.371184 3.859393 5.950708 11.195328 0.000000 10.072020 13.217000 8.383756 3.962568 2.416789 10.503717 6.297572 4.949057 4.732517 2.678286 3.394213 11.297089 12.749979 9.142853 8.338352 6.930087 8.658610 13.769957 6.316439 7.351351 7.126250 3.476517 2.188443 3.919183 2.164325 1.093500 3.446622 6.631222 2.655921 10.983829 11.338978 12.850419 11.126252 8.912111 14.772016 13.846808 13.606262 7.203412 5.268439 13.502083 5.012482 0.000000 9.179500 13.305979 10.610165 2.434401 3.982108 10.821584 8.259584 5.730796 4.570226 2.697616 6.565496 12.022207 13.250967 9.528273 9.351151 8.139107 8.460029 14.569677 6.879949 7.119942 9.525859 3.470204 3.945390 2.184394 2.172386 3.444834 1.092723 9.656153 5.379439 12.004610 12.232696 13.236032 11.078191 10.274895 15.421012 14.737533 14.679077 6.367246 7.439972 13.666349 2.543632 4.330312 0.000000 8.731805 9.776362 3.161972 9.919451 8.526364 7.318606 2.775138 4.756331 5.940035 8.711309 2.940719 7.347984 8.772090 6.340006 4.964658 4.120477 6.912640 9.294346 4.996684 6.371629 2.176087 6.147602 5.402573 7.544979 7.660835 6.311892 8.217418 1.104252 4.017336 6.620846 7.325363 8.930523 8.290344 4.760369 10.335179 9.382662 8.775334 7.119939 2.615506 10.036587 8.208666 6.157503 9.302813 0.000000 9.185459 9.471177 2.555878 11.397102 9.967609 7.296042 3.375620 5.855597 7.130663 10.180060 4.297749 7.014654 8.406124 6.539137 5.116120 4.642334 7.389634 8.664247 5.814194 7.103002 2.140328 7.488731 6.815010 8.912493 9.121538 7.761507 9.650841 1.098993 5.409275 6.292901 6.779139 8.728114 8.310441 4.581691 9.725749 8.599042 8.094351 7.985353 3.609733 9.591951 9.518162 7.589420 10.741763 1.800258 0.000000 8.711392 9.738230 3.196854 9.817232 8.416563 7.335213 2.737470 4.686550 5.864251 8.605540 2.799519 7.374893 8.880894 6.338951 4.963583 4.094696 6.892090 9.371027 4.950729 6.332443 2.180689 6.056543 5.295052 7.457306 7.556790 6.201058 8.122569 1.103303 3.896370 6.840404 7.109594 9.238925 8.283395 4.773071 10.460093 9.260423 8.978745 7.070523 2.539987 9.837759 8.130335 6.040995 9.210769 1.766785 1.803336 0.000000 0.3076602 0.0573535 0.0484575 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116099 LenC2= 16566 LenP2D= 50104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.17D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 300 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1783.02006798500 -1782.82084717972 0.199220805282 -1776.14188932424 6.678957855480 -1776.14202973793 -0.000140413687 -1752.67275669465 23.469273043277 -1712.51740473268 40.155351961975 -1778.26036448850 -65.742959755820 -1758.91915659864 19.341207889856 -1781.70004247583 -22.780885877188 -1777.68485793570 4.015184540132 -1781.31277943153 -3.627921495835 -1781.71929304151 -0.406513609983 -1783.49480376614 -1.775510724630 -1783.56130848518 -0.066504719032 -1783.58480642601 -0.023497940834 -1783.61106728968 -0.026260863673 -1783.62673390846 -0.015666618775 -1783.63395958066 -0.007225672206 -1783.63495457916 -0.000994998500 -1783.63736232875 -0.002407749589 -1783.63883446313 -0.001472134378 -1783.64018229279 -0.001347829655 -1783.64099118637 -0.000808893582 -1783.64147163326 -0.000480446890 -1783.64153032168 -0.000058688425 -1783.64153666240 -0.000006340711 -1783.64153894283 -0.000002280432 -1783.64153974894 -0.000000806115 -1783.64153984408 -0.000000095137 -1783.64153985127 -0.000000007194 -1783.64153985230 -0.000000001024 -1783.64153985248 -0.000000000183 -1783.64153985255 -0.000000000073 -1783.64153985 33 1.778470969223e+03 -9.584202345232e+03 3.320865369026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13140477e+00 -2.11592280e+00 -1.44598296e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 8 8 8 8 7 7 7 7 7 7 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 0.018735268 0.041120607 0.001022656 0.007713558 0.036115366 -0.004771919 0.053354633 0.003057105 -0.005070289 -0.010388666 -0.049880263 -0.002479358 -0.022805175 0.045227800 0.005463728 -0.011487862 0.009263297 0.006017996 -0.006489769 -0.006452078 -0.000394379 0.010998601 -0.006664770 0.039663281 -0.023501124 0.005786600 -0.038110225 -0.006587116 0.000020090 0.000683366 0.028617276 0.073135116 0.002336963 -0.000434981 0.004714199 0.008851895 0.000222536 -0.021306475 0.001829974 0.013993498 -0.004419314 -0.001658098 0.009468051 0.008763750 -0.000112837 0.018483726 -0.010143811 0.000268125 -0.019090768 -0.022706287 0.000950003 0.005359887 -0.003475120 0.006410690 0.027844693 0.010856033 0.007991295 0.002022302 0.005135271 0.000166790 -0.046967580 -0.002175179 0.004349107 -0.009408234 -0.011975977 -0.009653040 -0.003244517 0.017751179 -0.000971735 -0.005149871 -0.007685309 -0.001463559 0.026434574 0.005469492 -0.002558233 -0.011692729 0.011042832 0.001290054 0.005098733 -0.018117390 -0.002236162 -0.003744213 -0.004468814 -0.000358156 -0.023457795 -0.066690346 -0.001796155 -0.002197406 -0.008060139 0.004519735 -0.000020065 -0.008998530 -0.006875105 0.000050793 0.006423085 0.002412435 0.004409839 0.005389500 -0.003128105 -0.001158485 -0.009688870 -0.000658940 0.004554220 0.002934446 0.001170908 -0.003711754 -0.004980029 -0.005270200 0.001114707 -0.006193542 0.004583424 -0.002371313 0.003824611 0.000334597 -0.002568905 -0.005150965 0.001005526 -0.002879388 -0.005596034 -0.015539698 0.003910469 -0.002649026 -0.001380208 -0.004649587 0.000339949 0.000871553 -0.007059273 -0.001708032 0.001061268 -0.005804156 -0.002979174 0.005767611 0.002105016 -0.002294479 -0.000281057 -0.007621650 -0.001910375 -0.004255525 0.073135116 0.016087640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1783.73760786125 -1783.73774415262 -0.000136291376 -1783.73772806642 0.000016086200 -1783.73774651123 -0.000018444808 -1783.73792762116 -0.000181109926 -1783.73793147036 -0.000003849196 -1783.73790868715 0.000022783202 -1783.73793648380 -0.000027796646 -1783.73793858693 -0.000002103135 -1783.73793872717 -0.000000140238 -1783.73793873397 -0.000000006798 -1783.73793873407 -0.000000000098 -1783.73793873416 -0.000000000091 -1783.73793873424 -0.000000000085 -1783.73793873 14 1.776362728419e+03 -9.508757935455e+03 3.285116221346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-14.211383 -14.062209 -14.058323 -14.052578 -14.049876 -14.028761 -10.021962 -9.998640 -9.989935 -9.988728 -9.988331 -9.984635 -9.982067 -9.977284 -9.973080 -9.966990 -9.964692 -9.957981 -9.950120 -9.942827 -9.942293 -9.924346 -9.921044 -9.899851 -9.207014 -7.032635 -7.019062 -7.018861 -1.108563 -0.967545 -0.961774 -0.959695 -0.953301 -0.904536 -0.880394 -0.857925 -0.834072 -0.821832 -0.792231 -0.767886 -0.743918 -0.737006 -0.721045 -0.709167 -0.685040 -0.668255 -0.651370 -0.628387 -0.612658 -0.599802 -0.582387 -0.568756 -0.558029 -0.548665 -0.521305 -0.511564 -0.492007 -0.488595 -0.473488 -0.470734 -0.469673 -0.466241 -0.458686 -0.447612 -0.435647 -0.432831 -0.422446 -0.420293 -0.419992 -0.415057 -0.408500 -0.406534 -0.405414 -0.397915 -0.386959 -0.383987 -0.369663 -0.365650 -0.362530 -0.359890 -0.356322 -0.350703 -0.348991 -0.345731 -0.337138 -0.332883 -0.321118 -0.316627 -0.312149 -0.308071 -0.305134 -0.296355 -0.281087 -0.270279 -0.262442 -0.260687 -0.257786 -0.255858 -0.238848 -0.223726 -0.218862 -0.204612 -0.203811 -0.152169 -0.125341 -0.093552 -0.071437 -0.050049 -0.041600 -0.032544 -0.024312 -0.017380 0.011358 0.012253 0.047245 0.049430 0.075474 0.080860 0.082710 0.088410 0.091985 0.094816 0.098369 0.101227 0.105048 0.111171 0.112260 0.122312 0.123319 0.135982 0.144387 0.145715 0.149546 0.151874 0.155927 0.159668 0.166964 0.169599 0.172325 0.176668 0.180995 0.182937 0.191707 0.196133 0.200584 0.207878 0.214628 0.223061 0.224769 0.228886 0.236894 0.241992 0.248929 0.249572 0.253722 0.255366 0.263807 0.268657 0.272798 0.274710 0.278378 0.280641 0.285465 0.289406 0.290216 0.300951 0.305973 0.306969 0.314275 0.322755 0.326990 0.331455 0.336644 0.339852 0.343321 0.345361 0.351845 0.352752 0.357598 0.365108 0.367747 0.369800 0.374337 0.375630 0.379282 0.386869 0.390505 0.399994 0.400994 0.405338 0.416554 0.421466 0.422885 0.434400 0.436881 0.444252 0.455904 0.471187 0.475682 0.477958 0.485747 0.502273 0.508625 0.522224 0.524250 0.531383 0.543131 0.550047 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74384 1.22401 0.97486 1.00986 1.08896 0.93202 1.80021 1.79095 1.79616 0.22729 0.22844 0.22815 0.89292 0.77072 0.83591 0.90009 0.74606 0.84839 1.13237 0.85949 0.94643 0.91354 1.31762 1.13839 0.97639 0.52821 0.39909 0.23954 1.13251 0.85921 0.97220 0.86226 1.04080 1.21671 1.12243 0.22222 0.43045 0.41289 1.13276 0.85882 0.99118 0.93067 1.20401 1.03982 1.04128 0.36314 0.30837 0.34043 1.13276 0.85882 0.99125 0.92981 1.31915 0.96280 1.00337 0.42638 0.26679 0.31954 1.15910 0.83115 0.81929 0.74254 0.95774 1.06142 1.09867 0.08259 0.28874 0.34635 1.15913 0.83107 0.82344 0.76584 1.02586 1.02300 1.07557 0.21108 0.20465 0.32139 1.15983 0.83008 0.89212 0.81431 0.94757 1.00880 0.92153 0.04954 0.22196 0.25679 1.15990 0.83002 0.89571 0.85309 0.90574 1.01015 0.94284 0.04419 0.22233 0.25523 1.15965 0.83048 0.89310 0.64677 1.00118 0.95134 0.95904 0.17373 0.14061 0.22610 1.16033 0.82969 0.93806 0.79492 0.90492 0.94721 0.88637 0.18773 0.19022 0.21546 1.17430 0.81424 0.73350 0.63692 0.83029 0.88222 0.93455 0.03981 0.10965 0.20665 1.17447 0.81410 0.74216 0.54674 0.88229 0.91236 0.73952 0.04696 0.18277 0.06776 1.17440 0.81392 0.76976 0.29727 0.85530 0.88288 0.83275 -0.08396 -0.21895 -0.03102 1.17421 0.81404 0.73952 0.58219 0.92007 0.89113 0.85824 0.14377 0.17040 0.20930 1.17440 0.81386 0.76688 0.34266 0.94614 0.81939 0.79776 -0.11311 0.00848 0.09610 1.17441 0.81388 0.73167 0.75998 0.93182 0.79261 0.82855 0.17982 0.04379 0.14799 1.17422 0.81435 0.72558 0.69202 0.89323 0.90416 0.92374 0.17451 0.17947 0.22170 1.17427 0.81392 0.75876 0.37916 0.85092 0.89007 0.87114 0.01584 0.13021 0.17517 1.17434 0.81399 0.75328 0.54382 0.93014 0.87673 0.82074 0.00722 0.16331 0.17729 1.17462 0.81413 0.79782 0.25765 0.86773 0.81853 0.77001 0.04127 0.11293 0.13468 1.17445 0.81381 0.77266 0.38933 0.87491 0.86649 0.81805 0.04320 0.06600 0.13232 1.17425 0.81398 0.74819 0.42195 0.91008 0.87206 0.85652 -0.15775 -0.04101 0.09073 1.17438 0.81402 0.75542 0.56261 0.92012 0.87848 0.81482 0.02039 0.17628 0.20351 1.17436 0.81400 0.76695 0.35701 0.78086 0.91761 0.88424 -0.07413 -0.09104 0.06394 1.17438 0.81392 0.75455 0.60995 0.91254 0.88698 0.81133 0.14180 0.19352 0.19831 1.17439 0.81404 0.75729 0.56309 0.94651 0.86564 0.79983 0.12398 0.13568 0.17201 1.17417 0.81430 0.72547 0.72589 0.92767 0.90219 0.91756 0.18256 0.19609 0.20633 1.17462 0.81354 0.79289 0.32373 0.81852 0.86578 0.82760 0.19114 0.17107 0.18505 0.51059 0.24900 0.50978 0.26369 0.51626 0.23735 0.47586 0.17590 0.50148 0.16668 0.50769 0.24154 0.50816 0.28382 0.50661 0.26333 0.50358 0.19393 0.47346 0.13225 0.48601 0.17072 0.50968 0.22434 0.50359 0.18636 0.50563 0.20196 0.50254 0.24518 0.50604 0.24756 0.50268 0.24058 Mulliken charges: 1 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 Cl O O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.038847 -0.451054 -0.271689 -0.210493 -0.210661 -0.387578 -0.441039 -0.102527 -0.119184 0.018001 -0.054904 -0.362120 -0.109138 0.707647 -0.502871 0.347433 -0.404517 -0.702988 -0.059452 -0.260853 0.210645 0.048782 0.310998 -0.320030 0.406192 -0.497277 -0.352459 -0.772244 -0.163938 0.240412 0.226527 0.246384 0.348238 0.331832 0.250771 0.208019 0.230060 0.302492 0.394289 0.343266 0.265975 0.310054 0.292416 0.252285 0.246399 0.256747 0.00000 3.95488054e+00 1.81234808e-01 -4.92375367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0523 0.4607 -1.2515 10.1404 -188.0469 -182.3187 -173.8893 -12.7490 -2.0589 5.2536 -6.6286 -0.9004 7.5290 -12.7490 -2.0589 5.2536 805.3680 97.1603 106.7944 -86.8743 -1.1325 1.9049 -36.0811 30.1583 31.7066 38.9109 -24103.3584 -2844.1077 -1654.7608 -1066.3903 27.4786 -334.1504 935.0439 211.5467 933.0590 -4408.8261 -3780.8905 -744.7566 618.7474 143.0910 -149.0187 0 -1783.7379387 6.724E-9 1.04E-4 -4.9282161,-0.6693988,5.5976148,-9.478565,-1.5307187,3.9059399 C01 [X(C18H17Cl1N6O4)] 3.9548805 0.1812348 -0.4923754 @ -0.000031500 -0.000086948 0.000080781 -0.000087203 -0.000028131 0.000008490 0.000102367 0.000173125 0.000202635 -0.000036804 0.000199576 0.000002415 -0.000010212 -0.000078355 0.000205757 0.000042005 -0.000029142 0.000004856 -0.000243644 0.000132773 0.000039191 -0.000131601 -0.000099775 -0.000023588 -0.000016108 -0.000037816 0.000096056 0.000100417 -0.000169829 -0.000260429 0.000079692 0.000017101 -0.000034443 0.000008785 0.000030832 0.000024302 0.000063394 0.000026958 -0.000048831 -0.000103229 0.000048901 0.000036158 0.000075993 -0.000008949 0.000016877 -0.000167702 0.000127922 -0.000043449 0.000147762 0.000138677 -0.000136085 0.000007203 -0.000028219 0.000017350 0.000534568 0.000066821 -0.000127383 -0.000200357 -0.000143062 0.000080707 -0.000029036 -0.000444339 -0.000419864 -0.000200629 0.000077992 0.000089584 0.000136005 0.000003891 0.000012447 -0.000025920 -0.000089163 -0.000051455 0.000044327 0.000048903 0.000020618 -0.000042760 -0.000060668 0.000015670 -0.000013949 0.000083093 0.000055943 0.000019555 0.000122864 0.000155278 -0.000034244 0.000000161 0.000031731 0.000012107 -0.000012668 -0.000010142 0.000011103 0.000016330 -0.000008708 -0.000008982 -0.000000839 0.000029942 0.000011971 -0.000026101 -0.000025034 0.000000211 -0.000019725 -0.000017696 -0.000005820 -0.000001170 -0.000001976 -0.000009215 -0.000008108 -0.000002059 -0.000002621 0.000006586 -0.000002990 0.000015529 0.000008142 0.000017844 0.000042909 -0.000030416 0.000076937 0.000044879 0.000017461 -0.000006545 0.000014133 0.000022653 -0.000032297 -0.000013748 -0.000005603 -0.000001264 -0.000005696 -0.000010409 -0.000026883 -0.000050008 -0.000036148 0.000011025 0.000004485 0.000050272 -0.000045706 -0.000048413 0.000034547 -0.000005766 399.6833999999997 AuxInfo=1/0/N:18,28,27,24,26,20,15,29,12,13,21,23,25,17,22,14,16,19,1,11,6,7,9,8,10,2,3,4,5/E:(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1/rA:46ClOO1O1O1NNN2N2NN1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;;s6;s2s12;s6;s14;s7s15;s1s14;s13;s8s16;s17s19;s3s7;s9;s22;s22;s10;s23s25;s24s25;s21;s11s23;s12;s12;s13;s6;s15;s18;s18;s18;s20;s7;s2;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000166256 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H17ClN6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.6833999999997 0 1 AuxInfo=1/0/N:18,28,27,24,26,20,15,29,12,13,21,23,25,17,22,14,16,19,1,11,6,7,9,8,10,2,3,4,5/E:(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1/rA:46ClOO1O1O1NNN2N2NN1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;;s6;s2s12;s6;s14;s7s15;s1s14;s13;s8s16;s17s19;s3s7;s9;s22;s22;s10;s23s25;s24s25;s21;s11s23;s12;s12;s13;s6;s15;s18;s18;s18;s20;s7;s2;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7265.inp" -scrdir="/scratch/" chk=000166256-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000166256 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 35 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000576 0.000115 0.106993 0.019537 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.300463e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2663.5410923459 332 776 332 108 108 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.6833999999997 AuxInfo=1/0/N:18,28,27,24,26,20,15,29,12,13,21,23,25,17,22,14,16,19,1,11,6,7,9,8,10,2,3,4,5/E:(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1/rA:46ClOO1O1O1NNN2N2NN1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;;s6;s2s12;s6;s14;s7s15;s1s14;s13;s8s16;s17s19;s3s7;s9;s22;s22;s10;s23s25;s24s25;s21;s11s23;s12;s12;s13;s6;s15;s18;s18;s18;s20;s7;s2;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.515985 0.000000 6.979669 6.921113 0.000000 11.412508 15.346706 11.782741 0.000000 11.799532 15.301711 10.791081 2.285289 0.000000 3.030305 2.739838 4.792653 12.759092 12.614142 0.000000 6.066421 7.527709 2.350853 9.492879 8.660026 4.910624 0.000000 5.277165 8.312461 5.015390 7.309817 6.999988 5.614204 2.718385 0.000000 5.377630 8.980682 6.336162 6.388282 6.448901 6.370812 4.048132 1.329762 0.000000 10.953899 14.675268 10.697159 1.293563 1.293863 12.029892 8.452513 6.464403 5.709702 0.000000 8.319403 10.581439 5.031576 7.101939 5.810683 7.896464 3.160604 3.201847 3.965632 5.899413 0.000000 4.469981 2.476202 4.461786 13.845045 13.514795 1.465572 5.274938 6.568850 7.489567 13.033178 8.413828 0.000000 4.994107 1.482524 5.875913 15.165228 14.932440 2.450718 6.782703 7.952658 8.783333 14.402631 9.915035 1.546791 0.000000 2.818463 4.086853 4.202489 11.417168 11.245947 1.368247 3.769663 4.246018 5.032567 10.669284 6.620115 2.514136 3.761262 0.000000 4.139190 5.081888 2.843599 11.014840 10.573468 2.440797 2.470585 3.705224 4.782568 10.141365 5.514799 2.959653 4.440010 1.425575 0.000000 4.665416 6.425098 2.954090 9.687742 9.175087 3.724673 1.402313 2.414602 3.622044 8.775567 4.172098 4.368011 5.838916 2.468655 1.408457 0.000000 1.831254 4.862634 5.286719 10.500820 10.582470 2.441720 4.235205 3.726929 4.164147 9.873353 6.599325 3.825774 4.857263 1.447153 2.462222 2.834492 0.000000 6.498027 2.502003 6.256547 16.398725 16.025388 3.821450 7.598452 9.112880 10.044693 15.574688 10.758518 2.559869 1.533191 5.045890 5.453430 6.852483 6.262628 0.000000 4.131618 6.931313 4.388817 8.614966 8.381393 4.233187 2.439376 1.382800 2.309859 7.818648 4.189005 5.230916 6.589132 2.865287 2.474055 1.453492 2.438051 7.784433 0.000000 2.786824 6.227016 5.370808 9.127205 9.220547 3.707435 3.750597 2.491263 2.788533 8.496429 5.569597 4.983865 6.143772 2.471521 2.848358 2.490798 1.378005 7.497447 1.435832 0.000000 7.051110 7.731648 1.267659 10.587708 9.537272 5.340303 1.406939 4.110805 5.438438 9.477372 3.765054 5.317277 6.796760 4.455173 3.031070 2.521570 5.250190 7.346898 3.790204 5.004972 0.000000 6.758064 10.370081 7.147689 5.045417 5.047670 7.736616 4.797141 2.299348 1.408098 4.308808 3.667619 8.799636 10.131297 6.384009 5.992131 4.712066 5.569801 11.353706 3.569957 4.195705 6.094819 0.000000 7.883749 11.139013 6.970723 4.813665 4.182475 8.439684 4.683765 2.829718 2.557981 3.784404 2.629455 9.336681 10.751600 7.071775 6.405758 5.018641 6.496539 11.857095 4.212241 5.172818 5.788809 1.447365 0.000000 7.247286 11.211371 8.532518 4.174387 4.798200 8.676674 6.187027 3.576738 2.385876 3.771219 4.988563 9.850245 11.103196 7.366414 7.167558 5.971440 6.356104 12.401430 4.695682 4.994132 7.507298 1.427566 2.466983 0.000000 9.505661 13.201197 9.412000 2.372864 2.376651 10.558838 7.120272 5.011628 4.235328 1.475113 4.829996 11.577950 12.937792 9.199954 8.703954 7.353673 8.399344 14.124069 6.355304 7.022862 8.223590 2.833697 2.441547 2.421918 0.000000 9.188647 12.547513 8.216351 3.641925 2.767583 9.852309 5.991917 4.239282 3.812452 2.483522 3.463894 10.748955 12.165812 8.484176 7.812416 6.418963 7.871434 13.264764 5.621968 6.527857 6.993958 2.476789 1.415056 2.826044 1.407709 0.000000 8.638909 12.599947 9.569567 2.776193 3.657008 10.045365 7.222080 4.766554 3.697413 2.497206 5.475675 11.186969 12.465998 8.721444 8.439324 7.181034 7.746602 13.741675 5.986000 6.379288 8.465215 2.471548 2.853069 1.399171 1.416733 2.465908 0.000000 8.459501 9.228681 2.450357 10.374719 9.033028 6.860599 2.460060 4.795089 6.053184 9.176851 3.277983 6.797541 8.255613 5.945954 4.528919 3.818254 6.636253 8.704999 4.863240 6.208827 1.520466 6.390752 5.740049 7.814689 8.075277 6.733287 8.566533 0.000000 7.950214 10.691482 5.799974 6.060575 5.018163 7.974261 3.646187 2.674171 3.081367 4.915988 1.197117 8.682941 10.154595 6.634245 5.724990 4.319438 6.351745 11.131924 3.921240 5.163594 4.566095 2.533373 1.435993 3.807232 3.731131 2.433844 4.287772 4.349533 0.000000 5.074443 3.418330 3.777916 13.717362 13.254125 2.121175 4.837038 6.427533 7.451286 12.846697 7.980729 1.106224 2.179432 2.767851 2.777943 4.122044 4.161346 2.871877 5.162713 5.152197 4.708992 8.696577 9.108767 9.825942 11.413158 10.505705 11.122662 6.139721 8.348432 0.000000 4.989476 2.871397 4.290522 13.991623 13.584548 2.130624 5.273451 6.732214 7.702325 13.147643 8.387599 1.112383 2.196070 2.938407 3.146441 4.493332 4.252245 2.739988 5.444122 5.317239 5.199315 8.971741 9.435361 10.062160 11.707687 10.834661 11.373840 6.631181 8.719060 1.786376 0.000000 4.967735 2.034928 6.227542 15.176708 14.996257 2.738231 7.015476 8.056881 8.835801 14.441359 10.092380 2.172031 1.104133 3.963192 4.701711 6.042104 4.935602 2.181085 6.708922 6.206775 7.090040 10.183156 10.840394 11.113462 12.979954 12.244683 12.475501 8.539623 10.290937 2.463801 3.095702 0.000000 2.527825 2.241248 5.815861 13.129589 13.146978 1.028761 5.809159 6.184210 6.775011 12.481879 8.694838 2.117006 2.498948 2.077597 3.364435 4.543083 2.630764 3.978737 4.810557 4.003268 6.329752 8.173452 9.007612 8.985418 11.006853 10.406754 10.376555 7.847938 8.672207 2.948220 2.744548 2.708443 0.000000 5.012817 5.036948 2.087725 11.825203 11.223002 2.716097 2.690919 4.559482 5.729744 10.887467 5.851209 2.648366 4.158869 2.195144 1.089897 2.146394 3.463913 4.909369 3.451197 3.938022 2.700491 6.857982 7.110854 8.099981 9.481048 8.490985 9.325854 4.209499 6.259315 2.216097 2.690050 4.510549 3.735347 0.000000 7.035535 2.739793 7.330155 17.309178 17.003170 4.617946 8.642354 10.057460 10.935446 16.517964 11.801163 3.513386 2.175497 5.913245 6.444777 7.848380 7.029932 1.102861 8.710174 8.317344 8.417568 12.268627 12.827888 13.268049 15.059719 14.238997 14.624612 9.775504 12.144800 3.853811 3.772283 2.505350 4.584551 5.958489 0.000000 6.804120 2.811064 6.250316 16.532008 16.116130 4.114999 7.666592 9.254492 10.210295 15.690384 10.803212 2.832941 2.192288 5.275600 5.602013 6.977795 6.511259 1.107554 7.947420 7.712670 7.359963 11.499927 11.965577 12.568745 14.248322 13.365663 13.896476 8.683255 11.208626 3.285662 2.558380 3.107468 4.299555 5.008332 1.793905 0.000000 7.044849 3.459561 5.800570 16.407743 15.907734 4.198523 7.363367 9.111142 10.127469 15.528563 10.493718 2.820579 2.188209 5.267467 5.428820 6.777283 6.581923 1.105078 7.837728 7.721893 6.953169 11.383982 11.777409 12.501256 14.099101 13.168320 13.807957 8.227231 10.957863 2.691941 3.047338 2.553179 4.563331 4.734336 1.788460 1.785802 0.000000 2.946210 6.957468 6.402163 8.514250 8.856290 4.605939 4.609873 2.729322 2.472268 8.012258 5.930873 5.958261 7.018889 3.473880 3.941082 3.470073 2.166656 8.425542 2.173009 1.093156 5.936879 3.823365 5.022509 4.339930 6.560324 6.277199 5.738657 7.033869 5.315501 6.182027 6.307912 7.031649 4.730305 5.030523 9.191446 8.652839 8.704918 0.000000 6.543204 8.436878 3.241815 8.541447 7.639372 5.768659 1.032408 2.252684 3.522500 7.469450 2.164487 6.249859 7.751302 4.536231 3.360784 2.067630 4.737630 8.613014 2.538174 3.968348 2.087946 4.025092 3.728931 5.446728 6.170269 4.996295 6.377415 2.542561 2.621731 5.838533 6.256173 7.951862 6.609368 3.706561 9.649831 8.681177 8.388483 4.639584 0.000000 5.013109 0.992002 7.080415 15.680603 15.601046 3.219796 7.781657 8.649344 9.340985 14.995199 10.829224 2.815273 2.037494 4.498524 5.398987 6.733511 5.305184 2.597652 7.285411 6.633274 7.924530 10.714037 11.450116 11.572696 13.527715 12.853506 12.950944 9.395392 10.971598 3.826277 2.819719 2.863747 2.806505 5.286221 2.859808 2.501022 3.645150 7.372984 8.698109 0.000000 6.636344 10.814321 8.862383 4.855835 5.781514 8.398876 6.561596 3.849436 2.526790 4.669227 5.823344 9.667011 10.827158 7.153840 7.169618 6.112811 5.993336 12.191387 4.722085 4.695907 7.938270 2.155826 3.443895 1.093560 3.426351 3.919170 2.176291 8.423801 4.681701 9.735588 9.928304 10.807876 8.588461 8.173039 13.002516 12.384325 12.371184 3.859393 5.950708 11.195329 0.000000 10.072020 13.217000 8.383757 3.962567 2.416789 10.503718 6.297572 4.949057 4.732517 2.678286 3.394213 11.297088 12.749980 9.142853 8.338351 6.930087 8.658610 13.769958 6.316439 7.351351 7.126250 3.476517 2.188444 3.919183 2.164324 1.093500 3.446622 6.631223 2.655921 10.983829 11.338978 12.850419 11.126252 8.912111 14.772017 13.846807 13.606262 7.203411 5.268439 13.502084 5.012481 0.000000 9.179500 13.305979 10.610165 2.434401 3.982108 10.821585 8.259584 5.730797 4.570227 2.697616 6.565496 12.022207 13.250967 9.528273 9.351151 8.139107 8.460029 14.569676 6.879948 7.119942 9.525859 3.470204 3.945391 2.184395 2.172386 3.444835 1.092723 9.656153 5.379439 12.004610 12.232696 13.236032 11.078192 10.274895 15.421012 14.737533 14.679077 6.367246 7.439973 13.666350 2.543632 4.330312 0.000000 8.731805 9.776363 3.161972 9.919451 8.526365 7.318606 2.775138 4.756331 5.940035 8.711310 2.940720 7.347983 8.772090 6.340006 4.964658 4.120477 6.912640 9.294346 4.996684 6.371629 2.176087 6.147603 5.402573 7.544979 7.660835 6.311892 8.217419 1.104252 4.017336 6.620846 7.325362 8.930523 8.290344 4.760368 10.335179 9.382662 8.775334 7.119939 2.615506 10.036587 8.208666 6.157504 9.302814 0.000000 9.185459 9.471178 2.555878 11.397102 9.967609 7.296042 3.375620 5.855597 7.130662 10.180060 4.297750 7.014654 8.406124 6.539137 5.116120 4.642334 7.389635 8.664247 5.814193 7.103002 2.140328 7.488731 6.815010 8.912493 9.121538 7.761507 9.650841 1.098993 5.409275 6.292901 6.779138 8.728114 8.310442 4.581690 9.725748 8.599042 8.094351 7.985353 3.609733 9.591951 9.518161 7.589421 10.741763 1.800257 0.000000 8.711392 9.738230 3.196854 9.817232 8.416564 7.335213 2.737471 4.686550 5.864251 8.605541 2.799520 7.374892 8.880895 6.338951 4.963582 4.094696 6.892090 9.371027 4.950728 6.332443 2.180690 6.056543 5.295053 7.457307 7.556790 6.201058 8.122570 1.103303 3.896370 6.840404 7.109594 9.238925 8.283395 4.773070 10.460092 9.260423 8.978745 7.070523 2.539987 9.837760 8.130335 6.040996 9.210770 1.766785 1.803336 0.000000 C18H17ClN6O4 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 0 0 399.6833999999997 AuxInfo=1/0/N:18,28,27,24,26,20,15,29,12,13,21,23,25,17,22,14,16,19,1,11,6,7,9,8,10,2,3,4,5/E:(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1/rA:46ClOO1O1O1NNN2N2NN1CCC3C3C3C3CC3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s5;;s6;s2s12;s6;s14;s7s15;s1s14;s13;s8s16;s17s19;s3s7;s9;s22;s22;s10;s23s25;s24s25;s21;s11s23;s12;s12;s13;s6;s15;s18;s18;s18;s20;s7;s2;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3076602 0.0573535 0.0484575 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116099 LenC2= 16566 LenP2D= 50104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.17D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 299 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1783.15223076633 -1783.21567287798 -0.063442111652 -1777.42580554425 5.789867333728 -1783.32119737360 -5.895391829352 -1781.57726847773 1.743928895877 -1783.68360702770 -2.106338549972 -1783.66866281999 0.014944207708 -1783.72852492638 -0.059862106390 -1783.73444490735 -0.005919980970 -1783.73648694519 -0.002042037836 -1783.73753527839 -0.001048333199 -1783.73774977417 -0.000214495787 -1783.73776852156 -0.000018747388 -1783.73777169476 -0.000003173202 -1783.73792846228 -0.000156767515 -1783.73793370436 -0.000005242082 -1783.73792600606 0.000007698305 -1783.73793986044 -0.000013854386 -1783.73794250456 -0.000002644117 -1783.73794270988 -0.000000205323 -1783.73794271623 -0.000000006346 -1783.73794271828 -0.000000002050 -1783.73794271859 -0.000000000309 -1783.73794271866 -0.000000000073 -1783.73794271864 0.000000000016 -1783.73794272 25 1.776362934158e+03 -9.508758368955e+03 3.285116399732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. MDV= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 8.65D+03 8.93D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 1.86D+03 8.98D+00. 138 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 7.33D+00 3.59D-01. 138 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 8.85D-03 7.16D-03. 119 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 2.47D-06 1.17D-04. 29 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 2.67D-10 1.93D-06. 2 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 6.66D-14 3.86D-08. 1 vectors produced by pass 7 Test12= 2.42D-14 1.00D-09 XBig12= 2.61D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 703 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 414.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 806.217 16.183 317.994 2.317 0.599 118.716 2195.586 59.251 725.769 4.693 4.423 190.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7275.200S 2017-09-10T15:07:41.000+02:00 -100.72815 -18.80001 -18.79974 -18.79333 -18.75503 -14.21138 -14.06220 -14.05831 -14.05259 -14.04987 -14.02878 -10.02197 -9.99863 -9.98993 -9.98871 -9.98833 -9.98463 -9.98206 -9.97729 -9.97311 -9.96698 -9.96469 -9.95798 -9.95012 -9.94282 -9.94229 -9.92434 -9.92103 -9.89985 -9.20701 -7.03263 -7.01906 -7.01886 -1.10856 -0.96755 -0.96176 -0.95969 -0.95330 -0.90453 -0.88040 -0.85794 -0.83408 -0.82183 -0.79223 -0.76789 -0.74392 -0.73700 -0.72104 -0.70917 -0.68504 -0.66825 -0.65137 -0.62839 -0.61266 -0.59980 -0.58238 -0.56876 -0.55803 -0.54866 -0.52131 -0.51156 -0.49200 -0.48859 -0.47349 -0.47073 -0.46967 -0.46624 -0.45869 -0.44761 -0.43565 -0.43283 -0.42244 -0.42029 -0.41999 -0.41505 -0.40850 -0.40653 -0.40541 -0.39791 -0.38696 -0.38398 -0.36967 -0.36565 -0.36253 -0.35989 -0.35632 -0.35070 -0.34899 -0.34574 -0.33714 -0.33289 -0.32113 -0.31664 -0.31215 -0.30806 -0.30513 -0.29635 -0.28109 -0.27028 -0.26244 -0.26068 -0.25778 -0.25585 -0.23885 -0.22372 -0.21887 -0.20461 -0.20381 -0.15217 -0.12534 -0.09355 -0.07144 -0.05005 -0.04160 -0.03255 -0.02431 -0.01738 0.01136 0.01225 0.04726 0.04943 0.07546 0.08086 0.08271 0.08841 0.09198 0.09481 0.09837 0.10123 0.10505 0.11117 0.11227 0.12232 0.12331 0.13600 0.14439 0.14572 0.14955 0.15188 0.15592 0.15968 0.16697 0.16960 0.17233 0.17668 0.18098 0.18295 0.19170 0.19613 0.20058 0.20788 0.21462 0.22307 0.22478 0.22893 0.23694 0.24201 0.24893 0.24957 0.25371 0.25537 0.26380 0.26868 0.27281 0.27472 0.27836 0.28066 0.28546 0.28938 0.29021 0.30097 0.30599 0.30696 0.31430 0.32279 0.32699 0.33146 0.33662 0.33987 0.34333 0.34536 0.35182 0.35274 0.35760 0.36513 0.36777 0.36984 0.37436 0.37563 0.37927 0.38692 0.39055 0.40005 0.40103 0.40536 0.41656 0.42149 0.42291 0.43442 0.43687 0.44428 0.45593 0.47119 0.47570 0.47799 0.48574 0.50226 0.50866 0.52219 0.52423 0.53137 0.54311 0.55005 0.55792 0.56014 0.56353 0.57694 0.58215 0.58473 0.59054 0.59231 0.60047 0.61222 0.62169 0.63028 0.63388 0.64737 0.65336 0.66595 0.67395 0.67942 0.68143 0.68647 0.69090 0.70190 0.72169 0.73000 0.73662 0.74438 0.74822 0.76236 0.77771 0.78897 0.80202 0.81211 0.81844 0.84195 0.84821 0.85620 0.86955 0.87877 0.89185 0.90245 0.90618 0.91225 0.92761 0.94360 0.94806 0.95427 0.96092 0.97719 0.99722 1.01151 1.02321 1.02707 1.04026 1.04594 1.06902 1.07238 1.08249 1.08514 1.08841 1.10282 1.10565 1.11351 1.12980 1.14355 1.15975 1.16592 1.19439 1.21244 1.22268 1.27547 1.29099 1.30961 1.31836 1.34563 1.36178 1.40819 1.41933 1.43880 1.49143 1.50414 1.52127 1.54803 1.58942 1.61176 1.67816 1.75248 5.85510 5.89134 5.91074 8.82643 22.23532 22.25125 22.39869 22.45333 22.49993 22.53960 22.54824 22.56739 22.59113 22.59994 22.60682 22.61928 22.63630 22.65695 22.69087 22.70055 22.74036 22.75905 31.34348 31.47020 31.49443 31.51011 31.52218 31.58823 41.44869 41.45169 41.53038 41.55756 217.73142 1-A. Mulliken charges: 1 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 Cl O O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.038825 -0.451048 -0.271643 -0.210503 -0.210675 -0.387467 -0.440838 -0.102520 -0.119249 0.017984 -0.054742 -0.362201 -0.109045 0.707411 -0.502487 0.347460 -0.404812 -0.702915 -0.059316 -0.260955 0.210467 0.048947 0.310897 -0.320009 0.406263 -0.497332 -0.352413 -0.772267 -0.164163 0.240413 0.226527 0.246354 0.348230 0.331753 0.250746 0.207991 0.230043 0.302484 0.394331 0.343254 0.265993 0.310049 0.292376 0.252289 0.246410 0.256753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Cl O O O O N N N N N N C C C C C C C C C C C C C C C C C C -0.038825 -0.107794 -0.271643 -0.210503 -0.210675 -0.039236 -0.046506 -0.102520 -0.119249 0.017984 -0.054742 0.104739 0.137310 0.707411 -0.170734 0.347460 -0.404812 -0.014135 -0.059316 0.041529 0.210467 0.048947 0.310897 -0.054016 0.406263 -0.187283 -0.060037 -0.016815 -0.164163 0.00000 3.97194093e+00 -2.34736035e-01 2.82141281e-01 8.06216796e+02 1.61826354e+01 3.17994025e+02 2.31749859e+00 5.99447818e-01 1.18716034e+02 -46.8429 -2.3657 -0.0006 0.0006 0.0017 3.9253 6.2442 15.8293 26.9284 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -46.8357 15.6691 26.9106 36.0521 42.0000 53.8945 60.8371 63.9172 75.0400 83.8169 89.2877 111.9945 128.2306 146.3108 148.1678 153.5110 165.1292 176.0906 200.6658 209.7566 229.4078 232.6357 250.3437 258.2637 282.6001 289.5278 318.5115 326.2596 347.5098 366.3026 393.0836 402.3771 405.0998 414.6340 434.7966 446.9101 481.0016 482.6568 484.7281 508.7069 519.8354 558.3285 566.5133 576.3360 586.5996 592.9980 633.9946 650.4550 678.2761 688.8030 697.4249 702.7776 728.9592 745.8381 755.6881 774.2149 807.7592 817.4023 866.4046 881.4327 882.8421 902.4089 909.7296 915.5201 926.6988 930.4622 934.5522 952.2096 976.5088 1002.4866 1014.7172 1037.3366 1039.8491 1077.6371 1078.0339 1118.4672 1123.4244 1143.1232 1154.9079 1178.0247 1194.8931 1198.7590 1210.3382 1223.8885 1229.9781 1257.7120 1261.8153 1275.4264 1290.8071 1308.6915 1324.6244 1357.0746 1364.0106 1374.0760 1378.6409 1386.2480 1391.4977 1396.4578 1413.9383 1429.5611 1443.1684 1459.4966 1459.8313 1465.2812 1469.1156 1473.7645 1475.8208 1505.4596 1534.6959 1535.7374 1555.6696 1603.6692 1621.1242 1622.4941 2156.3330 2940.2502 2980.4000 3009.6630 3026.6594 3050.1287 3078.0651 3094.7041 3101.3232 3144.4643 3169.0209 3175.8130 3176.3174 3191.4697 3192.8183 3382.3348 3446.8362 3548.3464 1.1383 6.4645 6.9752 8.6812 5.9218 4.0158 11.9096 4.7357 5.8811 6.7642 3.6626 8.3730 7.3571 6.9965 5.5054 6.1194 11.5327 5.1982 5.7912 4.5424 7.0870 1.1877 3.1961 8.9319 7.1130 5.3909 5.2146 10.0762 1.1176 4.6263 9.6609 6.1211 4.1622 5.7229 4.3310 2.7989 4.9634 5.9746 3.9385 7.5170 4.0502 4.7808 5.2740 6.7913 3.0724 7.1776 6.0614 6.7819 5.6669 6.1246 6.0022 1.3473 10.6869 3.0262 5.1392 3.5652 5.7466 3.8639 1.5340 1.1201 6.0463 1.4945 1.6527 1.4215 5.9936 1.9320 3.1139 1.4730 2.2229 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