Gaussian 09 GINC-KIMIK2031 CBGUSER 000217762 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.64159999999987 0 1 AuxInfo=1/0/N:19,16,17,12,13,10,11,14,15,7,5,4,9,8,18,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5s6;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s16s17;s4;s4;s5;s5;s6;s7;s7;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23846.inp" -scrdir="/scratch/" chk=000217762.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000217762 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 35 14 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 1 34.9688527 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 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 1.0078250 3 2 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 18 6 27 28 4 5 8 9 6 20 21 7 22 23 7 24 25 26 10 11 12 13 14 29 15 30 16 31 17 32 18 33 18 34 19 35 19 36 37 1.7277 1.493 1.0151 1.0152 1.5536 1.5598 1.5246 1.5284 1.5448 1.0998 1.1099 1.5374 1.1064 1.1015 1.5483 1.12 1.1004 1.1072 1.4014 1.4081 1.4069 1.4008 1.3983 1.094 1.395 1.0913 1.3953 1.0902 1.3993 1.0892 1.3944 1.0894 1.3974 1.0895 1.3996 1.0889 1.3963 1.0887 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 27 4 4 4 5 5 8 3 3 3 6 6 20 3 3 3 7 7 22 2 2 2 4 4 7 5 5 5 6 6 25 3 3 10 3 3 12 8 8 14 8 8 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 1 1 14 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 27 28 28 5 8 9 8 9 9 6 20 21 20 21 21 7 22 23 22 23 23 4 7 24 7 24 24 6 25 26 25 26 26 10 11 11 12 13 13 14 29 29 15 30 30 16 31 31 17 32 32 18 33 33 18 34 34 19 35 35 19 36 36 14 15 15 17 37 37 110.9302 110.8887 107.3145 104.0227 114.6064 107.0649 107.5415 113.9615 109.7008 105.077 112.3447 110.9518 112.3142 109.6958 106.5177 107.7878 109.8527 111.6296 109.8295 112.1048 105.6301 110.0683 110.5843 112.0043 105.5214 109.17 109.2783 106.719 111.8503 110.1838 111.2564 110.467 106.4136 122.1976 118.7132 119.0583 118.9816 122.1235 118.8445 120.8844 119.9087 119.2049 120.8341 119.7006 119.4641 120.5863 119.8647 119.5484 120.4992 120.4072 119.0934 118.6808 120.5852 120.7338 118.6581 120.7344 120.6075 120.1998 119.8667 119.9334 120.3235 119.6821 119.9944 119.1129 119.0055 121.8816 119.5414 120.1547 120.3038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 5 5 9 9 4 4 5 5 8 8 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 4 4 4 24 24 24 3 3 11 11 3 3 10 10 3 3 13 13 3 3 12 12 8 8 29 29 8 8 30 30 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 7 24 4 7 24 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 10 11 10 11 10 11 12 13 12 13 12 13 2 7 24 2 7 24 2 7 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 14 29 14 29 15 30 15 30 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 19 35 19 35 19 36 19 36 1 15 1 15 1 14 1 14 17 37 17 37 16 37 16 37 -177.8439 -61.6427 60.5083 63.0112 179.2124 -58.6367 -31.9794 -154.3826 86.5038 -149.1126 88.4843 -30.6294 88.9874 -33.4157 -152.5294 20.2756 -99.368 143.8038 142.2167 22.5731 -94.2552 -95.9552 144.4012 27.573 11.9741 -170.0702 -103.1303 74.8254 132.4261 -49.6182 80.9509 -96.4368 -164.6056 18.0066 -43.9777 138.6346 151.2535 31.917 -85.4263 -86.3236 154.3398 36.9966 31.9277 -87.4088 155.2479 -0.8749 121.0152 -120.8358 118.7834 -119.3265 -1.1776 -124.1136 -2.2236 115.9254 -138.1135 99.6222 -18.3353 -19.1195 -141.3838 100.6587 98.1506 -24.1137 -142.0711 178.5585 -0.9312 0.6097 -178.8801 -178.575 1.8341 -0.554 179.855 -178.2819 2.0115 -0.8076 179.4859 178.2031 -1.6128 0.8119 -179.004 -0.2669 179.8824 179.2264 -0.6243 0.1571 -179.8168 179.7489 -0.225 0.3149 -179.6808 -179.9776 0.0267 -0.3263 179.7393 179.492 -0.4424 179.9335 -0.1442 -0.216 179.7063 -179.8797 0.1979 0.0942 -179.8282 0.1839 -179.8909 -179.8204 0.1048 -0.179 179.8959 179.7552 -0.1698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10778 LenP2D= 35250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.63D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00133 0.00276 0.00411 0.00763 0.01346 0.01470 0.01903 0.01997 0.02057 0.02079 0.02080 0.02106 0.02110 0.02114 0.02118 0.02123 0.02125 0.02135 0.02137 0.02142 0.02147 0.02164 0.02187 0.02364 0.02672 0.04206 0.04293 0.04581 0.04904 0.04991 0.05285 0.05503 0.05667 0.05987 0.06416 0.07080 0.07228 0.07396 0.08126 0.09432 0.10124 0.12925 0.13260 0.15775 0.15987 0.15995 0.15999 0.16000 0.16002 0.16005 0.16018 0.16026 0.16093 0.16173 0.18621 0.19498 0.21984 0.22004 0.22008 0.22245 0.23700 0.24120 0.24956 0.25014 0.25689 0.26273 0.26779 0.27772 0.27894 0.28467 0.29099 0.31011 0.31726 0.32333 0.32407 0.32920 0.33101 0.33418 0.33624 0.33748 0.33815 0.34663 0.34785 0.34862 0.34876 0.34947 0.34977 0.35095 0.35213 0.35620 0.41498 0.41600 0.42221 0.42385 0.44372 0.45128 0.45330 0.45569 0.45761 0.45962 0.46047 0.46268 0.46355 0.48529 RFO step: Lambda=-3.99932075D-08. 1 2 3 0.00180289 0.00000198 0.00000000 0.00000275 0.00000246 0.00000246 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 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 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 3.45386 2.79912 1.94104 1.94129 2.95146 2.96976 2.91269 2.93137 2.92471 2.08892 2.09130 2.94914 2.08755 2.08713 2.95234 2.10703 2.08834 2.08852 2.67774 2.68697 2.68685 2.67780 2.67469 2.06747 2.66460 2.07118 2.66473 2.07295 2.67430 2.06899 2.65521 2.06743 2.66205 2.06722 2.67479 2.07127 2.66766 2.07153 2.07064 1.97446 1.97569 1.93215 1.74677 2.00430 1.90224 1.92102 1.98034 1.90696 1.82284 1.97296 1.92480 1.97683 1.86544 1.89743 1.85810 1.87813 1.96660 1.91579 1.98283 1.86014 1.94200 1.94788 1.96432 1.81515 1.89119 1.89642 1.85097 1.95738 1.93023 1.94139 1.89993 1.88370 2.15190 2.07404 2.05678 2.07106 2.15475 2.05726 2.11928 2.10123 2.06266 2.12420 2.08381 2.07510 2.11733 2.08074 2.08500 2.11324 2.09734 2.07260 2.07432 2.10626 2.10260 2.07030 2.10986 2.10301 2.09736 2.09063 2.09517 2.10087 2.08810 2.09421 2.08172 2.08003 2.12142 2.08029 2.10111 2.10178 -2.99432 -0.97528 1.16236 1.07293 3.09196 -1.05358 -0.76147 -2.91793 1.23713 -2.81738 1.30934 -0.81879 1.32017 -0.83629 -2.96442 0.58805 -1.46499 2.77273 2.70471 0.65168 -1.39379 -1.43556 2.79459 0.74912 0.08272 -3.09237 -1.87189 1.23621 2.22582 -0.94927 1.25205 -1.87259 -3.10147 0.05708 -0.95082 2.20773 2.74939 0.65005 -1.36536 -1.37984 2.80402 0.78861 0.70932 -1.39001 2.87776 -0.20713 1.91523 -2.26430 1.82080 -2.34003 -0.23637 -2.38186 -0.25950 1.84415 -2.36247 1.78813 -0.28525 -0.26711 -2.39969 1.81011 1.74461 -0.38797 -2.46135 3.10201 -0.04407 -0.00640 3.13071 -3.09807 0.05711 0.01186 -3.11614 -3.12196 0.03602 0.00363 -3.12158 3.12526 -0.01650 0.00050 -3.14126 -0.00335 3.13775 -3.14056 0.00055 -0.00734 3.13959 3.12072 -0.01553 -0.00403 -3.13769 3.12114 -0.01252 -0.00426 3.13849 3.13750 -0.00294 -3.13934 0.00819 0.00273 -3.13292 -3.13861 -0.00295 -0.00234 3.13333 0.00021 -3.13722 3.13385 -0.00358 0.00387 3.14130 -3.13889 -0.00145 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00017 -0.00011 0.00008 -0.00009 -0.00010 -0.00024 0.00026 0.00002 0.00007 -0.00004 0.00008 -0.00002 0.00003 0.00026 -0.00017 -0.00017 -0.00016 -0.00010 0.00008 -0.00032 0.00051 0.00001 -0.00008 0.00006 0.00001 -0.00017 0.00015 0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00170 0.00206 0.00184 0.00094 0.00130 0.00109 -0.00031 -0.00015 -0.00015 -0.00025 -0.00010 -0.00010 -0.00023 -0.00007 -0.00008 0.00176 0.00191 0.00195 0.00181 0.00196 0.00201 0.00183 0.00198 0.00202 0.00081 0.00049 0.00097 0.00064 0.00082 0.00049 -0.00236 -0.00306 -0.00252 -0.00322 -0.00247 -0.00316 -0.00099 -0.00116 -0.00102 -0.00107 -0.00125 -0.00111 -0.00120 -0.00138 -0.00123 -0.00247 -0.00302 -0.00302 -0.00279 -0.00335 -0.00334 -0.00278 -0.00333 -0.00333 0.00194 0.00235 0.00221 0.00218 0.00259 0.00245 0.00204 0.00245 0.00231 -0.00020 -0.00033 0.00013 -0.00001 0.00021 0.00000 -0.00010 -0.00031 -0.00041 -0.00043 0.00025 0.00023 0.00042 0.00052 -0.00027 -0.00016 -0.00007 -0.00010 0.00006 0.00003 0.00001 -0.00003 0.00023 0.00018 -0.00003 -0.00010 -0.00001 -0.00008 0.00008 0.00006 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00007 0.00005 0.00012 0.00009 -0.00017 -0.00001 -0.00010 0.00005 0.00015 -0.00001 0.00016 0.00000 -0.00011 0.00001 -0.00005 -0.00005 -0.00008 -0.00017 -0.00003 -0.00003 0.00016 0.00002 -0.00005 -0.00003 0.00000 0.00000 0.00014 -0.00004 -0.00001 -0.00003 -0.00004 0.00000 -0.00003 -0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00009 0.00014 0.00011 -0.00014 -0.00002 0.00008 0.00007 0.00015 -0.00012 -0.00003 -0.00006 0.00010 -0.00008 -0.00004 0.00010 -0.00021 -0.00011 0.00023 -0.00007 0.00011 0.00003 -0.00001 -0.00006 -0.00002 0.00016 -0.00004 -0.00002 -0.00006 -0.00008 -0.00003 -0.00019 0.00026 0.00010 -0.00001 0.00002 -0.00001 -0.00006 0.00007 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00006 -0.00006 0.00001 -0.00003 0.00001 -0.00001 0.00010 -0.00009 0.00005 -0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00005 -0.00006 -0.00001 -0.00003 0.00004 0.00096 0.00112 0.00104 0.00062 0.00077 0.00069 -0.00039 -0.00024 -0.00040 -0.00037 -0.00022 -0.00038 -0.00026 -0.00011 -0.00027 0.00165 0.00189 0.00179 0.00158 0.00183 0.00173 0.00157 0.00182 0.00172 0.00003 -0.00003 0.00017 0.00011 0.00002 -0.00004 -0.00235 -0.00291 -0.00240 -0.00295 -0.00230 -0.00285 -0.00097 -0.00099 -0.00103 -0.00112 -0.00114 -0.00118 -0.00106 -0.00108 -0.00112 -0.00224 -0.00255 -0.00250 -0.00252 -0.00284 -0.00278 -0.00246 -0.00277 -0.00272 0.00190 0.00214 0.00197 0.00196 0.00220 0.00202 0.00198 0.00222 0.00205 -0.00005 -0.00013 0.00001 -0.00008 0.00004 0.00011 -0.00001 0.00006 -0.00021 -0.00004 0.00031 0.00049 0.00019 -0.00002 -0.00036 -0.00057 -0.00003 0.00003 0.00006 0.00012 0.00003 0.00001 -0.00004 -0.00006 -0.00002 -0.00001 -0.00020 -0.00019 0.00013 0.00013 0.00033 0.00033 0.00010 0.00005 0.00003 -0.00001 -0.00009 -0.00004 -0.00008 -0.00003 -0.00022 -0.00016 -0.00023 -0.00017 0.00016 0.00010 0.00017 0.00010 3.45375 2.79913 1.94098 1.94124 2.95139 2.96958 2.91266 2.93134 2.92487 2.08894 2.09125 2.94911 2.08754 2.08713 2.95248 2.10700 2.08833 2.08848 2.67770 2.68697 2.68682 2.67778 2.67466 2.06748 2.66457 2.07118 2.66469 2.07296 2.67430 2.06898 2.65520 2.06745 2.66205 2.06723 2.67479 2.07127 2.66763 2.07153 2.07063 1.97455 1.97583 1.93226 1.74663 2.00428 1.90232 1.92109 1.98049 1.90683 1.82282 1.97290 1.92490 1.97675 1.86540 1.89753 1.85789 1.87801 1.96683 1.91572 1.98294 1.86017 1.94199 1.94782 1.96430 1.81530 1.89116 1.89640 1.85091 1.95731 1.93019 1.94120 1.90020 1.88380 2.15189 2.07406 2.05677 2.07100 2.15481 2.05726 2.11927 2.10126 2.06265 2.12420 2.08387 2.07504 2.11734 2.08071 2.08501 2.11323 2.09744 2.07251 2.07437 2.10624 2.10258 2.07032 2.10982 2.10303 2.09736 2.09064 2.09516 2.10089 2.08808 2.09421 2.08173 2.08008 2.12136 2.08028 2.10109 2.10182 -2.99335 -0.97416 1.16340 1.07354 3.09273 -1.05289 -0.76185 -2.91816 1.23673 -2.81776 1.30912 -0.81917 1.31991 -0.83640 -2.96469 0.58969 -1.46309 2.77452 2.70629 0.65351 -1.39206 -1.43399 2.79641 0.75084 0.08275 -3.09240 -1.87172 1.23632 2.22584 -0.94930 1.24969 -1.87550 -3.10386 0.05413 -0.95312 2.20488 2.74841 0.64906 -1.36639 -1.38095 2.80288 0.78743 0.70826 -1.39110 2.87664 -0.20937 1.91267 -2.26680 1.81828 -2.34286 -0.23915 -2.38432 -0.26228 1.84143 -2.36057 1.79028 -0.28328 -0.26515 -2.39749 1.81214 1.74659 -0.38575 -2.45930 3.10197 -0.04420 -0.00639 3.13063 -3.09803 0.05722 0.01185 -3.11609 -3.12217 0.03598 0.00394 -3.12109 3.12545 -0.01652 0.00013 3.14135 -0.00338 3.13778 -3.14050 0.00067 -0.00732 3.13960 3.12068 -0.01558 -0.00405 -3.13770 3.12094 -0.01271 -0.00413 3.13862 3.13783 -0.00260 -3.13925 0.00823 0.00277 -3.13294 -3.13870 -0.00299 -0.00241 3.13330 -0.00001 -3.13738 3.13363 -0.00375 0.00403 3.14140 -3.13872 -0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.007670 0.001803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.462680e-07 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 18 6 27 28 4 5 8 9 6 20 21 7 22 23 7 24 25 26 10 11 12 13 14 29 15 30 16 31 17 32 18 33 18 34 19 35 19 36 37 1.8277 1.4812 1.0272 1.0273 1.5618 1.5715 1.5413 1.5512 1.5477 1.1054 1.1067 1.5606 1.1047 1.1045 1.5623 1.115 1.1051 1.1052 1.417 1.4219 1.4218 1.417 1.4154 1.0941 1.41 1.096 1.4101 1.097 1.4152 1.0949 1.4051 1.094 1.4087 1.0939 1.4154 1.0961 1.4117 1.0962 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 27 4 4 4 5 5 8 3 3 3 6 6 20 3 3 3 7 7 22 2 2 2 4 4 7 5 5 5 6 6 25 3 3 10 3 3 12 8 8 14 8 8 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 1 1 14 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 27 28 28 5 8 9 8 9 9 6 20 21 20 21 21 7 22 23 22 23 23 4 7 24 7 24 24 6 25 26 25 26 26 10 11 11 12 13 13 14 29 29 15 30 30 16 31 31 17 32 32 18 33 33 18 34 34 19 35 35 19 36 36 14 15 15 17 37 37 113.1285 113.1986 110.7041 100.0827 114.8378 108.9902 110.0664 113.4653 109.2605 104.4412 113.0425 110.2828 113.264 106.8817 108.7149 106.4615 107.6087 112.6776 109.7666 113.6079 106.578 111.2685 111.6052 112.5473 104.0002 108.3575 108.657 106.0526 112.1497 110.5939 111.2333 108.8582 107.9283 123.2948 118.8337 117.8449 118.6628 123.458 117.8724 121.4258 120.3917 118.182 121.7075 119.3936 118.8944 121.3141 119.2175 119.4618 121.08 120.1688 118.7512 118.8498 120.6799 120.4703 118.6194 120.8861 120.4939 120.1699 119.7842 120.0444 120.3712 119.6394 119.9894 119.2736 119.177 121.5486 119.1917 120.3849 120.423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 28 28 28 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 5 5 9 9 4 4 5 5 8 8 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 4 4 4 24 24 24 3 3 11 11 3 3 10 10 3 3 13 13 3 3 12 12 8 8 29 29 8 8 30 30 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 4 7 24 4 7 24 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 10 11 10 11 10 11 12 13 12 13 12 13 2 7 24 2 7 24 2 7 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 14 29 14 29 15 30 15 30 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 19 35 19 35 19 36 19 36 1 15 1 15 1 14 1 14 17 37 17 37 16 37 16 -171.5619 -55.8797 66.5986 61.4741 177.1564 -60.3654 -43.6287 -167.1849 70.8823 -161.4241 75.0197 -46.9131 75.6403 -47.9159 -169.8487 33.6925 -83.9376 158.8656 154.9687 37.3387 -79.8581 -82.2517 160.1183 42.9215 4.7394 -177.1796 -107.2513 70.8297 127.5299 -54.3891 71.7369 -107.2917 -177.7009 3.2705 -54.4779 126.4935 157.5282 37.2453 -78.2292 -79.0589 160.6583 45.1838 40.6409 -79.6419 164.8835 -11.8678 109.7344 -129.7349 104.3242 -134.0736 -13.5429 -136.4707 -14.8685 105.6622 -135.3596 102.4525 -16.3434 -15.3042 -137.4922 103.7119 99.9589 -22.2291 -141.025 177.7323 -2.5248 -0.3665 179.3764 -177.5066 3.2722 0.6794 -178.5418 -178.8752 2.0635 0.208 -178.8532 179.0644 -0.9452 0.0286 180.019 -0.1921 179.78 -179.9406 0.0316 -0.4208 179.8854 178.8042 -0.8896 -0.2306 -179.7763 178.8284 -0.7173 -0.244 179.8223 179.7654 -0.1683 -179.8711 0.469 0.1567 -179.5032 -179.8289 -0.1687 -0.1339 179.5263 0.0121 -179.7496 179.5566 -0.2052 0.2216 179.9832 -179.8449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.64159999999987 AuxInfo=1/0/N:19,16,17,12,13,10,11,14,15,7,5,4,9,8,18,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5s6;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s16s17;s4;s4;s5;s5;s6;s7;s7;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.908690 0.000000 6.038339 3.736776 0.000000 6.864499 2.489633 1.553614 0.000000 6.646987 3.676040 1.559818 2.453801 0.000000 8.164847 1.492989 2.459416 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 0.74381 1.22406 0.97424 1.01009 1.08542 0.92438 1.78369 1.80243 1.80300 0.22828 0.22739 0.22726 0.68738 0.91904 0.92725 0.53809 0.95371 0.96082 1.15944 0.83091 0.84547 0.81221 1.12936 0.98388 0.93663 0.44229 0.28715 0.15811 1.17430 0.81370 0.72010 0.59966 0.86714 0.87637 0.86395 -0.03191 -0.02528 -0.01745 1.17428 0.81401 0.72191 0.67153 0.88003 0.90640 0.88176 0.11934 0.19077 0.17972 1.17429 0.81409 0.72198 0.66306 0.90007 0.88208 0.88314 0.19883 0.17772 0.15727 1.17441 0.81411 0.73031 0.57840 0.90445 0.81656 0.84739 0.18563 0.01933 0.05078 1.17428 0.81418 0.72464 0.62151 0.88630 0.91141 0.87173 0.14434 0.21039 0.11742 1.17437 0.81378 0.75210 0.43101 0.90627 0.83544 0.85453 -0.12139 0.01346 -0.06627 1.17438 0.81378 0.75495 0.41757 0.85822 0.88848 0.84749 -0.01466 -0.11810 -0.02704 1.17434 0.81396 0.74928 0.55404 0.92120 0.84674 0.86672 0.05728 0.22144 0.19929 1.17434 0.81396 0.75267 0.52721 0.92749 0.83990 0.86482 0.04141 0.18303 0.21613 1.17433 0.81398 0.75129 0.53130 0.87421 0.90831 0.85484 0.20807 0.04612 0.23377 1.17433 0.81397 0.74995 0.54663 0.86225 0.91877 0.85785 0.15700 0.11491 0.22810 1.17434 0.81402 0.74975 0.52345 0.93063 0.83875 0.86440 0.07171 0.13299 0.14104 1.17434 0.81403 0.75037 0.52729 0.92707 0.84633 0.86117 0.01995 0.18817 0.12989 1.17438 0.81409 0.75448 0.52407 0.85395 0.91828 0.85138 0.08370 0.11239 0.15970 1.17438 0.81407 0.75354 0.52529 0.86691 0.90504 0.85160 0.20226 0.00715 0.16067 1.17437 0.81396 0.75272 0.62429 0.79001 0.89389 0.91486 -0.06292 0.15049 0.11590 1.17438 0.81413 0.75428 0.52811 0.85904 0.92053 0.84443 0.11826 0.13818 0.10023 0.51774 0.23743 0.51320 0.27397 0.51473 0.23439 0.51773 0.25549 0.51677 0.25300 0.51898 0.26769 0.51101 0.25108 0.51206 0.23035 0.51263 0.23015 0.51788 0.25931 0.51716 0.22272 0.51878 0.21998 0.52133 0.23386 0.51489 0.23251 0.51488 0.23180 0.51978 0.25049 0.52019 0.25214 0.51981 0.24813 -3.5020 -0.0397 0.0240 3.5023 -122.0339 -118.0554 -113.6034 2.5575 1.1527 -1.4210 -4.1363 -0.1579 4.2942 2.5575 1.1527 -1.4210 -186.5134 49.4822 2.4690 -53.1023 -19.4546 -4.9083 -33.6470 -1.5045 1.3020 -1.6555 -5632.9356 -2393.7834 -672.0211 46.3882 -83.2795 -41.8268 164.1395 -109.4351 72.2445 -1150.3695 -956.5007 -493.4132 -62.5947 -41.6125 12.5659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.64159999999987 AuxInfo=1/0/N:19,16,17,12,13,10,11,14,15,7,5,4,9,8,18,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5s6;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s16s17;s4;s4;s5;s5;s6;s7;s7;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.314051 0.000000 6.199640 3.764917 0.000000 7.040223 2.500505 1.561848 0.000000 6.852448 3.678710 1.571527 2.401764 0.000000 8.420627 1.481230 2.457717 1.547689 2.494943 0.000000 8.284038 2.517743 2.509020 2.450732 1.560616 1.562310 0.000000 4.659960 4.988581 1.541329 2.614853 2.550995 3.861695 3.837625 0.000000 6.872856 4.493489 1.551215 2.534245 2.611011 3.053296 3.258057 2.521770 0.000000 4.113678 5.255511 2.604122 2.986270 3.576195 4.442916 4.664653 1.417000 3.697875 0.000000 4.108578 6.232031 2.551727 3.924222 3.189848 4.991043 4.677693 1.421881 3.012058 2.431417 0.000000 6.798454 5.263171 2.558054 3.177764 3.924581 3.968721 4.532964 3.013423 1.421820 3.879132 3.455388 0.000000 7.914036 4.960840 2.614959 3.561766 2.970514 3.506715 3.355615 3.692099 1.417033 4.989494 3.866550 2.431743 0.000000 2.797533 6.623138 3.903150 4.400703 4.753136 5.850281 5.969600 2.470349 4.858382 1.415386 2.819552 4.881480 6.108707 0.000000 2.799158 7.425354 3.865903 5.088114 4.462293 6.277120 5.975001 2.473355 4.353084 2.825372 1.410047 4.550244 5.220501 2.455589 0.000000 7.764088 6.272848 3.871121 4.454763 5.079165 4.997813 5.560581 4.347452 2.468611 5.231095 4.535436 1.410116 2.817577 6.119231 5.532396 0.000000 8.759403 6.025999 3.911200 4.740830 4.384622 4.643038 4.652415 4.844952 2.466003 6.104021 4.856068 2.812660 1.415177 7.140254 6.095901 2.438311 0.000000 1.827703 7.570518 4.372169 5.256480 5.090828 6.615875 6.504706 2.832257 5.101509 2.428319 2.423948 5.145204 6.183425 1.405074 1.408698 6.234550 7.117590 0.000000 8.700353 6.615405 4.410607 5.112609 5.272723 5.288857 5.617494 5.119126 2.860445 6.213456 5.146625 2.449093 2.452684 7.153683 6.240786 1.415437 1.411665 7.148676 0.000000 7.206089 2.960230 2.238937 1.105411 3.413122 2.229063 3.437242 3.039015 2.726294 3.198772 4.341776 2.852897 3.880329 4.544847 5.417571 4.041014 4.827010 5.477807 4.900235 0.000000 6.785304 2.568849 2.205092 1.106670 2.711196 2.148216 2.809136 2.788110 3.497182 2.725819 4.168259 4.115461 4.542364 4.063480 5.150502 5.452922 5.786783 5.084960 6.175674 1.797688 0.000000 6.388418 4.001441 2.177240 2.807117 1.104683 3.115485 2.195886 2.589931 3.509810 3.304843 3.234982 4.697820 4.025897 4.335008 4.276479 5.949941 5.436419 4.718241 6.265745 3.857526 2.670597 0.000000 6.984503 4.626625 2.242301 3.388637 1.104463 3.377953 2.244084 2.999431 2.788887 4.223373 3.145682 4.160008 2.729452 5.240505 4.404695 5.135261 4.061961 5.291781 5.103346 4.309744 3.793291 1.770986 0.000000 8.957130 2.168831 2.826850 2.173829 3.072186 1.114995 2.190558 4.321330 2.814225 5.053694 5.325665 3.602588 3.015804 6.459247 6.673150 4.376530 3.910778 7.135149 4.514311 2.467911 3.055243 3.920608 3.720908 0.000000 9.062252 3.139936 3.198398 3.325402 2.226488 2.216445 1.105102 4.594462 3.503188 5.585184 5.238627 4.820482 3.136711 6.873863 6.587502 5.625107 4.270741 7.281371 5.404480 4.185539 3.853758 3.022459 2.433900 2.353990 0.000000 8.630337 2.510398 3.327107 3.058734 2.206884 2.185973 1.105196 4.449816 4.298992 5.070205 5.324366 5.545018 4.444114 6.309980 6.512439 6.630593 5.743580 6.918276 6.722413 4.084452 3.037286 2.335795 2.894812 3.018101 1.787356 0.000000 10.195576 1.027152 4.506522 3.413364 4.156472 2.108155 2.741206 5.815711 5.123238 6.185782 6.976775 5.989702 5.344521 7.551467 8.213659 6.894914 6.346370 8.442223 7.059835 3.913021 3.521432 4.514142 4.978647 2.554686 3.072318 2.558750 0.000000 9.575964 1.027289 4.223740 2.767730 4.454304 2.109072 3.434885 5.361335 4.830730 5.467803 6.678931 5.345023 5.422908 6.815763 7.826936 6.293541 6.365282 7.863361 6.759778 2.840640 2.847195 4.787822 5.429602 2.518416 4.030737 3.522589 1.690108 0.000000 4.956910 4.634648 2.838019 2.603179 3.809894 4.078987 4.571840 2.184822 4.012965 1.094057 3.432982 4.157915 5.341204 2.159380 3.919164 5.529179 6.471210 3.410365 6.558424 2.690231 2.104627 3.537782 4.662947 4.767901 5.574033 4.876397 5.614596 4.716468 0.000000 4.963095 6.430150 2.732672 4.269507 3.124073 5.070207 4.581033 2.180085 2.778840 3.427395 1.096024 3.399299 3.250722 3.915390 2.164027 4.266322 4.146644 3.414335 4.593022 4.741479 4.702018 3.415206 2.733301 5.249647 4.919423 5.328388 7.065999 6.952098 4.346128 0.000000 6.202208 5.369679 2.731632 3.108227 4.273503 4.233013 4.952990 2.784665 2.178880 3.268425 3.410492 1.096956 3.427365 4.182547 4.298421 2.171023 3.909469 4.608883 3.439126 2.571992 3.858257 4.847936 4.684163 4.062359 5.440559 5.857815 6.219323 5.330515 3.469533 3.684866 0.000000 8.255328 4.828789 2.843861 3.787691 2.576643 3.430584 2.830478 4.005961 2.183132 5.335219 4.148314 3.432542 1.094860 6.468279 5.516788 3.912227 2.166105 6.522077 3.434362 4.359026 4.646719 3.634716 2.115113 3.087884 2.388597 3.842685 5.059749 5.466896 5.681711 3.462922 4.344117 0.000000 2.926958 7.083282 4.788194 5.022441 5.633696 6.494456 6.731969 3.461208 5.790862 2.186421 3.913566 5.719620 7.091614 1.094037 3.444930 6.946223 8.117706 2.174892 8.063272 5.065961 4.528319 5.134006 6.213140 7.157858 7.699578 6.973350 8.039510 7.177883 2.490413 5.009347 4.902689 7.463703 0.000000 2.928599 8.373911 4.734937 6.063995 5.196234 7.165560 6.740967 3.465299 5.030436 3.919283 2.183693 5.214727 5.700423 3.444421 1.093924 6.013373 6.438087 2.178315 6.587209 6.407369 6.183189 5.046681 4.933946 7.497681 7.243724 7.295707 9.116757 8.816425 5.013019 2.501320 5.077497 5.961358 4.344781 0.000000 7.967155 7.024339 4.731717 5.183225 6.052820 5.845836 6.544136 5.015265 3.456383 5.701038 5.191916 2.173771 3.913598 6.453164 6.006938 1.096067 3.434293 6.577419 2.181357 4.589742 6.122784 6.861461 6.162370 5.230037 6.663651 7.591479 7.693895 6.916504 5.961981 5.038939 2.494133 5.008281 7.182230 6.461864 0.000000 9.634466 6.625279 4.789833 5.615769 4.992143 5.296621 5.126575 5.771501 3.452964 7.080904 5.687088 3.908832 2.176875 8.110690 6.913104 3.434667 1.096208 8.018776 2.177488 5.785050 6.645132 6.054762 4.515496 4.522077 4.528240 6.168621 6.797849 7.029482 7.462256 4.860061 5.005633 2.483943 9.112853 7.156849 4.344867 0.000000 9.534975 7.559318 5.506242 6.167130 6.338206 6.281756 6.626982 6.175658 3.956176 7.245069 6.122376 3.443518 3.447339 8.128092 7.136416 2.184729 2.181737 8.064301 1.095733 5.891373 7.239197 7.342427 6.113103 5.431135 6.327260 7.730583 7.951765 7.655929 7.593342 5.526456 4.344813 4.338126 9.022580 7.391551 2.518438 2.514456 0.000000 0.4998042 0.2056226 0.1654242 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= 226 226 226 226 227 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10747 LenP2D= 35045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.90D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 226 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1171.98116978650 -1172.07928565754 -0.098115871044 -1172.30574890144 -0.226463243891 -1172.30622976880 -0.000480867367 -1172.33309921507 -0.026869446264 -1172.33389512800 -0.000795912935 -1172.33394521204 -0.000050084040 -1172.33396500780 -0.000019795757 -1172.33395163645 0.000013371352 -1172.33395189006 -0.000000253618 -1172.33395189205 -0.000000001987 -1172.33395217768 -0.000000285631 -1172.33395219402 -0.000000016336 -1172.33395219492 -0.000000000906 -1172.33395219509 -0.000000000166 -1172.33395219510 -0.000000000011 -1172.33395220 16 1.168120066238e+03 -5.725856787899e+03 1.896318858242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37780337e+00 -1.56080500e-02 9.42879131e-03 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 17 7 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 1 0.045775724 0.006974473 0.001837797 0.004132717 0.007678933 -0.005133090 0.003111831 0.000097250 0.001876909 0.001481395 -0.006330337 0.000760155 0.004698507 -0.001905673 -0.008395920 -0.000904758 -0.007265578 0.005902112 -0.004702751 -0.006388063 -0.002416249 -0.007892827 0.000485417 0.003436836 0.003544849 -0.006560718 -0.002897741 -0.002788896 -0.005785613 0.005123289 -0.002789158 0.002509473 -0.004295907 0.003202675 -0.000157405 0.004613342 -0.003636813 -0.003750770 -0.004227423 0.001755502 -0.004344703 0.004484777 -0.000143892 0.003810036 -0.005597498 0.002776930 0.006493586 0.006848158 -0.008040678 0.001314910 -0.006348714 -0.021212626 -0.003565409 -0.000407262 -0.004799376 0.009294338 -0.000195114 -0.000446637 0.003046770 0.001914738 -0.007757097 -0.002913402 -0.004640458 -0.000650947 0.001472173 0.002271311 0.001320267 0.002052584 -0.001391790 0.002930121 -0.000596112 -0.000422995 -0.003642154 0.000789111 -0.001980978 -0.000903886 0.000708965 0.004332384 -0.008075332 -0.009370662 -0.008188307 -0.000030674 0.002416567 0.014657464 0.003409395 0.001287462 0.000743839 -0.001624477 0.001671789 -0.001431095 0.003231425 -0.001054504 0.001780414 -0.000924234 -0.002457733 -0.002525607 0.002644902 -0.001080705 0.001901218 0.002129906 0.001857548 -0.001779841 0.001497546 0.003535067 0.003099098 -0.004036716 0.001028917 -0.003127463 -0.002639762 0.005002019 -0.000180389 0.045775724 0.006367588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1172.34742920627 -1172.34746161630 -0.000032410031 -1172.34746163478 -0.000000018476 -1172.34746175441 -0.000000119632 -1172.34746178124 -0.000000026833 -1172.34746178648 -0.000000005239 -1172.34746178651 -0.000000000029 -1172.34746178654 -0.000000000027 -1172.34746179 8 1.167241841625e+03 -5.687709725965e+03 1.877750237868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697828 -13.971804 -9.963574 -9.926425 -9.924867 -9.920832 -9.918077 -9.917599 -9.915801 -9.913422 -9.911844 -9.907429 -9.906718 -9.906239 -9.904743 -9.902803 -9.895839 -9.891358 -9.890422 -9.176854 -7.002537 -6.988921 -6.988610 -0.811023 -0.803994 -0.783579 -0.762623 -0.741383 -0.687942 -0.685162 -0.674220 -0.667303 -0.639058 -0.614673 -0.563329 -0.552273 -0.544269 -0.537208 -0.501671 -0.499059 -0.471017 -0.457573 -0.434581 -0.425504 -0.421549 -0.419433 -0.408184 -0.401725 -0.398941 -0.385474 -0.380431 -0.375683 -0.362847 -0.351728 -0.342043 -0.330986 -0.323776 -0.322393 -0.310701 -0.309912 -0.297031 -0.295654 -0.290423 -0.282936 -0.278816 -0.274653 -0.264043 -0.236142 -0.227075 -0.224529 -0.208845 -0.174640 -0.048553 -0.045303 -0.040526 -0.033013 -0.010366 0.058553 0.073345 0.081456 0.086576 0.092762 0.099626 0.104397 0.112730 0.121597 0.127538 0.131891 0.134637 0.138268 0.143214 0.144016 0.149912 0.156421 0.162612 0.170853 0.174803 0.179636 0.185020 0.194241 0.204632 0.207519 0.212514 0.221540 0.235499 0.240947 0.250027 0.252507 0.257890 0.263345 0.271459 0.277991 0.280858 0.287279 0.292733 0.297011 0.302328 0.318011 0.328571 0.330303 0.338572 0.343386 0.349043 0.357130 0.360431 0.364559 0.371091 0.384623 0.386777 0.388833 0.395917 0.401460 0.408317 0.410907 0.414954 0.421600 0.425874 0.427550 0.439092 0.446979 0.452678 0.459787 0.466684 0.478547 0.487427 0.489086 0.491906 0.499450 0.507901 0.520100 0.538258 0.550538 0.558317 0.569070 0.577842 0.600897 0.602722 0.614563 0.624213 0.630545 0.641689 0.648210 0.669152 0.675710 0.682665 0.696128 0.702583 0.715291 0.729433 0.744913 0.763899 0.790002 0.799807 0.820116 0.875993 0.887691 0.910984 0.919390 0.938150 0.949713 0.953971 0.962996 0.966815 0.981785 0.993496 0.996222 1.021308 1.025429 1.042690 1.061876 1.083124 1.100428 1.108508 1.118379 1.124271 1.151427 1.171751 1.182354 1.210614 1.224774 1.241985 1.286347 1.303226 1.310740 1.360860 1.436278 1.448043 1.474755 1.505110 1.516505 1.560687 5.880192 5.911525 5.915901 8.811523 22.294111 22.383567 22.528868 22.559254 22.562044 22.569276 22.574593 22.618990 22.640587 22.657639 22.680594 22.688536 22.702788 22.711930 22.762866 22.781078 22.789105 31.509217 217.712914 137.016903 22.049213 15.956488 15.957637 15.960138 15.954437 15.954508 15.954542 15.954753 15.954279 15.954160 15.955525 15.955461 15.956248 15.954259 15.954214 15.956966 15.955429 15.957380 21.398077 20.479162 20.497470 20.497479 1.602066 1.829648 1.639485 1.906465 1.810356 1.608389 1.636460 1.606104 1.839541 1.440174 1.682667 1.435415 1.470097 1.462107 1.573369 1.334003 1.362639 1.052415 1.183843 1.128799 1.316170 1.263828 1.443302 1.356899 1.333885 1.340221 1.187104 1.266255 1.181877 1.169302 1.360873 1.383068 1.351901 1.146384 1.283617 1.352010 1.360849 1.413325 1.359902 1.405697 1.375388 1.341369 1.694825 2.366111 1.138356 1.141266 1.346802 1.518989 1.632578 1.370444 1.522316 1.390923 1.477270 2.641445 1.204239 1.088795 1.542985 1.467402 1.367027 1.194523 1.225485 1.264696 1.222882 1.252086 1.182016 1.308580 1.221960 1.254324 1.293145 1.387356 1.253474 1.426315 1.267439 1.265300 1.483012 1.303967 1.201044 1.433363 1.153146 1.298839 1.140364 1.235688 1.412989 1.262083 1.239327 1.667368 1.230513 1.395734 1.510705 1.629513 1.351285 1.385124 1.415379 1.333667 1.555993 1.634652 1.465305 1.692911 1.713962 1.455874 1.574591 1.583801 1.857528 1.646745 1.635617 1.921144 1.654888 1.764195 2.188797 2.003892 2.023586 2.058635 2.011598 2.040705 1.861108 2.616262 1.979465 1.867428 1.900464 1.963324 2.171092 1.980084 2.370332 2.404744 2.037607 2.234007 2.295991 2.067675 2.054537 1.847696 1.992546 1.795125 1.903722 1.970681 3.056207 3.134924 2.457126 2.665173 2.121536 2.191118 2.171158 2.151550 2.948037 2.307860 2.572765 2.590604 2.364846 2.332918 2.531635 2.646515 2.553114 2.662179 2.660445 2.840118 2.804360 2.939689 3.201017 2.918204 3.078580 2.966256 2.957702 2.759572 3.020669 3.006679 3.013024 3.098435 3.016102 2.877699 2.935432 2.968575 2.814380 3.063139 2.741702 2.628597 2.682397 2.812872 2.667357 2.812221 2.756266 2.951879 2.818263 2.868003 2.837005 3.130061 3.260483 3.344916 2.941532 3.119209 16.519614 16.515760 16.580961 34.859249 57.408308 57.405231 57.412916 57.412520 57.406550 57.407624 57.408638 57.406635 57.397315 57.387411 57.390923 57.398977 57.398810 57.388720 57.402447 57.378749 57.387120 80.071953 561.918616 1.167241841625D+03 PT5115.900S 2017-11-30T05:27:00.000+01:00 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 Cl N 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 H -0.020321 -0.585444 0.159428 -0.539755 -0.572537 -0.121363 -0.476191 0.406690 0.404923 -0.404289 -0.340955 -0.396218 -0.423764 -0.241087 -0.238611 -0.246417 -0.260915 -0.167577 -0.251564 0.244834 0.212837 0.250879 0.226777 0.230227 0.213327 0.237902 0.257591 0.257219 0.222819 0.260121 0.261236 0.244810 0.252601 0.253318 0.229729 0.227677 0.232061 0.00000 -9.92083 -9.91808 -9.91760 -9.91580 -9.91342 -9.91184 -9.90743 -9.90672 -9.90624 -9.90474 -9.90280 -9.89584 -9.89136 -9.89042 -9.17685 -7.00254 -6.98892 -6.98861 -0.81102 -0.80399 -0.78358 -0.76262 -0.74138 -0.68794 -0.68516 -0.67422 -0.66730 -0.63906 -0.61467 -0.56333 -0.55227 -0.54427 -0.53721 -0.50167 -0.49906 -0.47102 -0.45757 -0.43458 -0.42550 -0.42155 -0.41943 -0.40818 -0.40173 -0.39894 -0.38547 -0.38043 -0.37568 -0.36285 -0.35173 -0.34204 -0.33099 -0.32378 -0.32239 -0.31070 -0.30991 -0.29703 -0.29565 -0.29042 -0.28294 -0.27882 -0.27465 -0.26404 -0.23614 -0.22707 -0.22453 -0.20885 -0.17464 -0.04855 -0.04530 -0.04053 -0.03301 -0.01037 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 0.74383 1.22403 0.97453 1.01046 1.08668 0.92810 1.78254 1.80207 1.80299 0.22892 0.22777 0.22753 0.66559 0.91025 0.92386 0.58278 0.96772 0.97716 1.15936 0.83105 0.83369 0.80824 1.10350 1.02344 0.93603 0.41866 0.33815 0.17323 1.17435 0.81374 0.71735 0.62018 0.85425 0.86352 0.86484 -0.01252 -0.01283 -0.00004 1.17430 0.81404 0.72229 0.66703 0.87259 0.90498 0.88219 0.11135 0.19621 0.19753 1.17432 0.81411 0.72196 0.66921 0.88287 0.88225 0.88344 0.16114 0.21302 0.16641 1.17440 0.81411 0.72865 0.57281 0.89114 0.83187 0.84686 0.16866 0.03001 0.05145 1.17431 0.81419 0.72362 0.63271 0.87310 0.91725 0.86460 0.12533 0.20991 0.11740 1.17441 0.81381 0.75165 0.45078 0.89618 0.81694 0.86146 -0.13443 0.04149 -0.10680 1.17442 0.81385 0.75230 0.44475 0.82783 0.87229 0.87153 0.03968 -0.08805 -0.14002 1.17437 0.81399 0.74933 0.57465 0.90877 0.82749 0.88065 0.03609 0.23939 0.21743 1.17438 0.81398 0.75256 0.54941 0.91750 0.82340 0.87354 0.06095 0.18578 0.21009 1.17437 0.81400 0.75098 0.55161 0.84626 0.89278 0.87860 0.20342 0.06509 0.21886 1.17437 0.81399 0.74925 0.56784 0.83396 0.90210 0.88322 0.16320 0.10492 0.22271 1.17437 0.81405 0.75090 0.53382 0.92176 0.82115 0.87481 0.06577 0.14934 0.11994 1.17438 0.81406 0.75167 0.53706 0.91491 0.83197 0.87186 0.00776 0.20160 0.12565 1.17441 0.81411 0.75426 0.53541 0.82745 0.89898 0.87870 0.11684 0.10732 0.13311 1.17441 0.81411 0.75342 0.53512 0.83741 0.88735 0.87986 0.21292 0.03076 0.12670 1.17451 0.81397 0.74956 0.65931 0.74706 0.86904 0.91446 -0.04291 0.15611 0.07407 1.17442 0.81416 0.75424 0.54141 0.83365 0.90473 0.86539 0.15807 0.14837 0.05282 0.51621 0.24730 0.51156 0.27525 0.51478 0.24119 0.51630 0.26289 0.51834 0.23695 0.51691 0.27157 0.51180 0.25869 0.50299 0.23092 0.50362 0.23295 0.51730 0.23711 0.51485 0.23687 0.51623 0.24012 0.51878 0.23968 0.51206 0.23630 0.51201 0.23584 0.51628 0.25863 0.51645 0.25970 0.51593 0.25578 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 Cl N 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 H -0.066800 -0.625359 0.117177 -0.542501 -0.568737 -0.109941 -0.452429 0.434503 0.431424 -0.422170 -0.361589 -0.395972 -0.415549 -0.225916 -0.230918 -0.240589 -0.252054 -0.115185 -0.247249 0.236489 0.213189 0.244030 0.220808 0.244709 0.211519 0.229512 0.266092 0.263425 0.245594 0.248276 0.243647 0.241540 0.251634 0.252157 0.225089 0.223850 0.228294 0.00000 -1.46029530e+00 -4.09560403e-02 7.00230471e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7117 -0.1041 0.1780 3.7174 -126.3306 -119.1538 -111.2869 0.2339 1.6353 -2.0570 -7.4068 -0.2300 7.6368 0.2339 1.6353 -2.0570 -209.0246 43.0537 8.3207 -57.4799 -20.8349 -0.6267 -36.9296 -0.1656 3.5977 -3.3566 -6084.7809 -2310.2231 -718.9636 -19.4622 -31.4003 -129.5174 159.0277 -62.8268 63.9540 -1198.8996 -1010.3169 -476.8652 -63.4291 -29.0812 -12.3291 0 -1172.3474618 9.977E-9 1.186E-5 -5.5067601,-0.1710304,5.6777905,0.1738783,1.2157827,-1.5293295 C01 [X(C17H18Cl1N1)] -1.4602953 -0.040956 0.070023 @ -0.000017702 -0.000001046 0.000000533 -0.000023624 0.000000980 0.000025590 -0.000025649 0.000007365 0.000003716 0.000054356 -0.000004578 0.000004401 0.000030277 -0.000014688 -0.000009306 -0.000016786 0.000009743 0.000001290 -0.000005605 -0.000010872 0.000005434 -0.000005072 -0.000011580 0.000021060 0.000007257 0.000005683 0.000014912 -0.000002769 0.000010958 -0.000014585 0.000006131 -0.000007712 -0.000002079 -0.000016761 0.000003038 -0.000011888 0.000000789 -0.000011421 0.000003510 -0.000020910 0.000013238 -0.000009699 -0.000017958 -0.000009816 0.000008750 -0.000001750 -0.000006102 -0.000012345 0.000005001 -0.000002642 -0.000001242 0.000028021 0.000010863 0.000002887 -0.000002993 -0.000006085 -0.000022381 -0.000001111 0.000021607 0.000003304 -0.000020993 0.000001999 0.000002625 -0.000007884 -0.000004014 0.000006367 0.000009054 -0.000009705 -0.000000600 0.000007973 -0.000013520 0.000010283 -0.000002305 -0.000004231 0.000004576 0.000008644 0.000002880 0.000009049 0.000019283 -0.000000148 0.000010806 0.000001635 -0.000001034 -0.000009068 0.000007144 0.000010500 0.000008570 0.000001729 0.000007367 0.000000834 0.000004536 0.000004997 -0.000010056 0.000006145 0.000008416 -0.000015381 0.000002578 0.000005390 0.000007163 -0.000001801 0.000002167 -0.000007340 -0.000003294 0.000005321 -0.000012670 -0.000001417 -0.000009936 -0.000008031 -0.000004170 -0.000003383 -0.000008988 253.64159999999987 AuxInfo=1/0/N:19,16,17,12,13,10,11,14,15,7,5,4,9,8,18,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5s6;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s16s17;s4;s4;s5;s5;s6;s7;s7;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000217762 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H18ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.64159999999987 0 1 AuxInfo=1/0/N:19,16,17,12,13,10,11,14,15,7,5,4,9,8,18,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5s6;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s16s17;s4;s4;s5;s5;s6;s7;s7;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19226.inp" -scrdir="/scratch/" chk=000217762-Freq.chk nprocshared=4 mem=3GB #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 000217762 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 35 14 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 1 34.9688527 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 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 1.0078250 3 2 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 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 (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| 0.000396 0.000080 0.099827 0.028429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.862537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.3701896590 234 540 234 72 72 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 37 37 37 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 0 253.64159999999987 AuxInfo=1/0/N:19,16,17,12,13,10,11,14,15,7,5,4,9,8,18,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5s6;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s16s17;s4;s4;s5;s5;s6;s7;s7;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.314051 0.000000 6.199640 3.764918 0.000000 7.040224 2.500506 1.561847 0.000000 6.852449 3.678710 1.571527 2.401764 0.000000 8.420627 1.481231 2.457717 1.547689 2.494943 0.000000 8.284039 2.517743 2.509020 2.450732 1.560616 1.562310 0.000000 4.659960 4.988582 1.541329 2.614853 2.550995 3.861695 3.837625 0.000000 6.872856 4.493490 1.551215 2.534245 2.611011 3.053296 3.258058 2.521771 0.000000 4.113678 5.255512 2.604122 2.986271 3.576195 4.442916 4.664653 1.417000 3.697876 0.000000 4.108579 6.232032 2.551727 3.924222 3.189848 4.991043 4.677693 1.421881 3.012058 2.431417 0.000000 6.798454 5.263172 2.558054 3.177764 3.924581 3.968720 4.532964 3.013423 1.421820 3.879132 3.455388 0.000000 7.914036 4.960841 2.614960 3.561766 2.970515 3.506715 3.355616 3.692099 1.417033 4.989494 3.866550 2.431743 0.000000 2.797533 6.623138 3.903150 4.400704 4.753136 5.850281 5.969600 2.470350 4.858382 1.415386 2.819552 4.881481 6.108707 0.000000 2.799159 7.425354 3.865903 5.088114 4.462293 6.277120 5.975001 2.473355 4.353084 2.825372 1.410047 4.550244 5.220501 2.455589 0.000000 7.764088 6.272848 3.871121 4.454762 5.079165 4.997813 5.560581 4.347452 2.468611 5.231096 4.535436 1.410116 2.817577 6.119231 5.532396 0.000000 8.759403 6.025999 3.911200 4.740830 4.384622 4.643037 4.652415 4.844951 2.466002 6.104021 4.856067 2.812659 1.415176 7.140253 6.095900 2.438311 0.000000 1.827703 7.570519 4.372169 5.256480 5.090828 6.615875 6.504706 2.832257 5.101509 2.428318 2.423948 5.145204 6.183425 1.405074 1.408699 6.234549 7.117590 0.000000 8.700353 6.615405 4.410607 5.112608 5.272723 5.288857 5.617494 5.119126 2.860444 6.213456 5.146624 2.449093 2.452683 7.153683 6.240786 1.415436 1.411665 7.148675 0.000000 7.206089 2.960230 2.238936 1.105410 3.413121 2.229063 3.437242 3.039014 2.726294 3.198772 4.341776 2.852896 3.880329 4.544847 5.417571 4.041014 4.827010 5.477806 4.900235 0.000000 6.785304 2.568850 2.205092 1.106670 2.711195 2.148216 2.809135 2.788110 3.497182 2.725819 4.168259 4.115461 4.542364 4.063480 5.150502 5.452922 5.786783 5.084959 6.175673 1.797688 0.000000 6.388418 4.001442 2.177240 2.807117 1.104683 3.115486 2.195887 2.589931 3.509811 3.304843 3.234982 4.697820 4.025897 4.335008 4.276478 5.949941 5.436419 4.718240 6.265745 3.857526 2.670597 0.000000 6.984503 4.626626 2.242301 3.388637 1.104463 3.377953 2.244084 2.999431 2.788888 4.223373 3.145682 4.160009 2.729453 5.240505 4.404695 5.135261 4.061961 5.291780 5.103346 4.309744 3.793291 1.770987 0.000000 8.957131 2.168830 2.826850 2.173829 3.072186 1.114994 2.190558 4.321330 2.814225 5.053694 5.325665 3.602588 3.015805 6.459247 6.673150 4.376530 3.910778 7.135148 4.514311 2.467911 3.055243 3.920608 3.720908 0.000000 9.062252 3.139936 3.198398 3.325402 2.226488 2.216445 1.105102 4.594462 3.503188 5.585184 5.238627 4.820482 3.136712 6.873863 6.587502 5.625107 4.270741 7.281371 5.404479 4.185539 3.853758 3.022460 2.433900 2.353990 0.000000 8.630336 2.510398 3.327106 3.058733 2.206883 2.185973 1.105195 4.449815 4.298992 5.070204 5.324366 5.545017 4.444114 6.309979 6.512438 6.630592 5.743579 6.918276 6.722412 4.084451 3.037286 2.335795 2.894811 3.018100 1.787355 0.000000 10.195576 1.027151 4.506521 3.413364 4.156472 2.108155 2.741206 5.815711 5.123239 6.185782 6.976775 5.989702 5.344522 7.551467 8.213659 6.894914 6.346369 8.442223 7.059834 3.913021 3.521433 4.514142 4.978647 2.554686 3.072318 2.558750 0.000000 9.575965 1.027288 4.223740 2.767731 4.454304 2.109072 3.434885 5.361336 4.830730 5.467804 6.678932 5.345024 5.422909 6.815763 7.826936 6.293541 6.365282 7.863361 6.759778 2.840640 2.847196 4.787823 5.429602 2.518416 4.030737 3.522589 1.690107 0.000000 4.956910 4.634648 2.838019 2.603179 3.809894 4.078987 4.571839 2.184822 4.012965 1.094056 3.432982 4.157915 5.341203 2.159380 3.919163 5.529179 6.471209 3.410364 6.558424 2.690231 2.104627 3.537781 4.662947 4.767901 5.574032 4.876396 5.614596 4.716469 0.000000 4.963096 6.430150 2.732673 4.269508 3.124074 5.070208 4.581033 2.180086 2.778840 3.427396 1.096024 3.399299 3.250721 3.915391 2.164027 4.266322 4.146644 3.414336 4.593021 4.741479 4.702018 3.415207 2.733301 5.249647 4.919423 5.328388 7.065999 6.952099 4.346128 0.000000 6.202208 5.369679 2.731632 3.108228 4.273503 4.233012 4.952990 2.784665 2.178880 3.268426 3.410491 1.096955 3.427365 4.182547 4.298421 2.171023 3.909468 4.608883 3.439126 2.571992 3.858257 4.847936 4.684164 4.062360 5.440559 5.857814 6.219323 5.330516 3.469533 3.684865 0.000000 8.255329 4.828789 2.843861 3.787691 2.576644 3.430584 2.830479 4.005961 2.183131 5.335219 4.148314 3.432542 1.094860 6.468279 5.516788 3.912226 2.166105 6.522077 3.434361 4.359025 4.646720 3.634717 2.115114 3.087884 2.388598 3.842685 5.059749 5.466897 5.681711 3.462922 4.344116 0.000000 2.926959 7.083282 4.788194 5.022441 5.633696 6.494455 6.731969 3.461208 5.790862 2.186420 3.913566 5.719620 7.091614 1.094037 3.444931 6.946223 8.117705 2.174892 8.063271 5.065960 4.528318 5.134005 6.213140 7.157858 7.699578 6.973349 8.039510 7.177883 2.490413 5.009348 4.902689 7.463703 0.000000 2.928599 8.373912 4.734937 6.063995 5.196235 7.165560 6.740968 3.465300 5.030436 3.919282 2.183694 5.214726 5.700423 3.444421 1.093923 6.013372 6.438086 2.178315 6.587209 6.407368 6.183189 5.046681 4.933946 7.497681 7.243724 7.295707 9.116757 8.816425 5.013019 2.501320 5.077497 5.961358 4.344781 0.000000 7.967155 7.024338 4.731717 5.183225 6.052820 5.845835 6.544136 5.015265 3.456383 5.701038 5.191915 2.173771 3.913598 6.453164 6.006938 1.096068 3.434292 6.577419 2.181357 4.589742 6.122784 6.861462 6.162370 5.230037 6.663651 7.591478 7.693895 6.916504 5.961980 5.038938 2.494133 5.008281 7.182230 6.461864 0.000000 9.634466 6.625279 4.789832 5.615769 4.992143 5.296620 5.126574 5.771500 3.452963 7.080904 5.687088 3.908832 2.176874 8.110689 6.913103 3.434666 1.096208 8.018775 2.177488 5.785049 6.645131 6.054762 4.515496 4.522077 4.528240 6.168620 6.797848 7.029482 7.462255 4.860060 5.005632 2.483942 9.112852 7.156848 4.344867 0.000000 9.534974 7.559319 5.506242 6.167130 6.338207 6.281756 6.626982 6.175658 3.956176 7.245069 6.122375 3.443518 3.447339 8.128092 7.136416 2.184729 2.181737 8.064300 1.095733 5.891372 7.239196 7.342427 6.113103 5.431135 6.327260 7.730583 7.951765 7.655929 7.593341 5.526455 4.344812 4.338126 9.022580 7.391550 2.518437 2.514456 0.000000 C17H18ClN 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 0 253.64159999999987 AuxInfo=1/0/N:19,16,17,12,13,10,11,14,15,7,5,4,9,8,18,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s5s6;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s16s17;s4;s4;s5;s5;s6;s7;s7;s2;s2;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4998042 0.2056226 0.1654242 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= 11935 NPrTT= 59792 LenC2= 10747 LenP2D= 35045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.90D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 225 225 225 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1172.01950322699 -1172.10910179840 -0.089598571401 -1172.32500745994 -0.215905661544 -1172.31917510247 0.005832357467 -1172.34478720944 -0.025612106962 -1172.34734178269 -0.002554573255 -1172.34740054420 -0.000058761508 -1172.34742265749 -0.000022113291 -1172.34757425401 -0.000151596525 -1172.34757432049 -0.000000066473 -1172.34757454524 -0.000000224753 -1172.34757478200 -0.000000236762 -1172.34757480329 -0.000000021284 -1172.34757480392 -0.000000000634 -1172.34757480406 -0.000000000141 -1172.34757480406 0.000000000000 -1172.34757480 16 1.167241352939e+03 -5.687709267354e+03 1.877750149951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500981. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.60D+02 1.01D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 5.76D+01 1.16D+00. 111 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 5.04D-01 1.28D-01. 111 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 5.39D-04 2.99D-03. 74 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 8.26D-08 2.10D-05. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 6.27D-12 3.10D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.56D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 529 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.092 8.427 185.490 15.122 8.039 152.238 388.409 24.298 326.827 49.406 30.729 306.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3302.200S 2017-11-30T05:40:53.000+01:00 -100.69783 -13.97180 -9.96357 -9.92644 -9.92487 -9.92084 -9.91807 -9.91759 -9.91581 -9.91342 -9.91183 -9.90743 -9.90673 -9.90624 -9.90475 -9.90281 -9.89586 -9.89137 -9.89043 -9.17685 -7.00254 -6.98892 -6.98861 -0.81102 -0.80399 -0.78359 -0.76263 -0.74139 -0.68794 -0.68516 -0.67421 -0.66730 -0.63906 -0.61467 -0.56333 -0.55228 -0.54427 -0.53721 -0.50167 -0.49906 -0.47103 -0.45758 -0.43458 -0.42550 -0.42155 -0.41943 -0.40818 -0.40172 -0.39894 -0.38548 -0.38043 -0.37568 -0.36284 -0.35172 -0.34204 -0.33098 -0.32377 -0.32239 -0.31070 -0.30991 -0.29703 -0.29565 -0.29043 -0.28294 -0.27882 -0.27465 -0.26405 -0.23615 -0.22707 -0.22453 -0.20885 -0.17463 -0.04856 -0.04530 -0.04052 -0.03301 -0.01036 0.05854 0.07334 0.08145 0.08658 0.09277 0.09962 0.10438 0.11272 0.12158 0.12753 0.13189 0.13464 0.13827 0.14321 0.14402 0.14991 0.15642 0.16261 0.17085 0.17481 0.17963 0.18503 0.19425 0.20463 0.20752 0.21252 0.22154 0.23549 0.24095 0.25002 0.25253 0.25790 0.26337 0.27146 0.27799 0.28086 0.28729 0.29276 0.29703 0.30232 0.31801 0.32857 0.33031 0.33856 0.34336 0.34906 0.35719 0.36043 0.36456 0.37107 0.38461 0.38679 0.38883 0.39592 0.40145 0.40833 0.41091 0.41495 0.42162 0.42585 0.42754 0.43909 0.44700 0.45270 0.45977 0.46669 0.47855 0.48740 0.48909 0.49190 0.49945 0.50790 0.52010 0.53824 0.55054 0.55836 0.56904 0.57781 0.60089 0.60270 0.61454 0.62421 0.63052 0.64167 0.64815 0.66914 0.67570 0.68263 0.69613 0.70258 0.71526 0.72941 0.74491 0.76390 0.78997 0.79979 0.82010 0.87596 0.88768 0.91100 0.91938 0.93815 0.94972 0.95397 0.96300 0.96682 0.98178 0.99350 0.99623 1.02132 1.02543 1.04270 1.06189 1.08313 1.10043 1.10850 1.11837 1.12426 1.15143 1.17176 1.18235 1.21063 1.22479 1.24199 1.28633 1.30322 1.31074 1.36085 1.43627 1.44805 1.47473 1.50510 1.51652 1.56069 5.88020 5.91155 5.91590 8.81153 22.29411 22.38356 22.52886 22.55925 22.56204 22.56928 22.57459 22.61898 22.64058 22.65763 22.68058 22.68853 22.70279 22.71192 22.76285 22.78107 22.78910 31.50922 217.71291 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 Cl N 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 H -0.066817 -0.625277 0.115913 -0.542358 -0.568432 -0.109937 -0.452494 0.434572 0.432032 -0.422106 -0.361712 -0.396067 -0.415664 -0.225943 -0.230898 -0.240512 -0.252084 -0.115152 -0.247267 0.236534 0.213269 0.244053 0.220814 0.244738 0.211543 0.229536 0.266064 0.263420 0.245609 0.248314 0.243652 0.241578 0.251675 0.252143 0.225073 0.223874 0.228312 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 Cl N C C C C C C C C C C C C C C C C C -0.066817 -0.095793 0.115913 -0.092555 -0.103565 0.134802 -0.011415 0.434572 0.432032 -0.176497 -0.113398 -0.152415 -0.174086 0.025732 0.021246 -0.015440 -0.028210 -0.115152 -0.018955 0.00000 1.45800940e+00 4.34379532e-02 -1.01538502e-01 2.38092201e+02 8.42680534e+00 1.85490488e+02 1.51221557e+01 8.03892807e+00 1.52237832e+02 -0.0014 -0.0003 0.0019 5.3150 7.4252 14.7718 28.6770 43.2917 48.5827 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 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 28.4501 42.4263 48.4354 68.2581 84.0842 115.4875 146.4306 181.4951 203.6793 227.8073 240.6146 263.8918 295.9154 327.0168 347.2785 350.1712 405.1151 407.8473 427.5960 442.4145 483.0998 508.0055 531.1739 580.2448 592.4673 617.8948 627.6907 660.6625 693.9663 708.0509 713.6393 722.1166 769.8544 792.1300 827.7154 830.4693 843.8445 853.6217 860.5444 917.4748 946.3594 957.3306 962.0244 968.5123 976.6541 981.8442 991.1661 993.8120 1000.0331 1007.7007 1029.5412 1033.2593 1071.0450 1076.2570 1100.7511 1111.0823 1128.8295 1138.2691 1172.5466 1184.5488 1190.7293 1196.1893 1199.2087 1223.4355 1227.2983 1244.2277 1265.6991 1292.5270 1300.9283 1307.9693 1323.6727 1353.6307 1360.9988 1370.0798 1376.2028 1391.4721 1434.0144 1465.5785 1468.0681 1477.5825 1482.6405 1490.5905 1581.8453 1588.9354 1596.7808 1610.4025 1642.1540 2901.7242 2992.9667 2998.9235 3015.2196 3052.5174 3061.1035 3076.5232 3117.5332 3124.8634 3133.1273 3138.4997 3149.0344 3150.3499 3163.7735 3166.6479 3170.8402 3426.7857 3550.8100 3.9090 4.3366 4.9921 4.3574 3.8785 3.2249 4.9216 3.6547 1.3324 4.9605 3.4400 3.9974 3.1478 3.7374 3.6505 3.1604 2.8384 2.9075 3.9705 4.2594 2.4435 3.2821 2.7749 3.3541 3.9866 6.3600 6.8151 1.3485 5.7668 1.6772 3.9248 3.3515 1.8989 1.4953 1.5465 1.3274 2.8694 1.2841 2.7518 1.4889 1.5621 2.3258 2.1328 1.4046 1.4055 1.7393 5.2982 1.3417 3.9457 2.0397 2.3467 1.9630 2.5286 2.4275 1.8931 1.6589 2.0515 2.0100 1.0505 1.4830 1.3606 1.1178 1.3841 1.4414 1.9706 1.7588 1.3358 1.3768 1.2978 1.3650 1.3516 1.6351 4.4984 1.4840 7.1931 3.3968 2.2359 1.1322 1.0858 2.2956 1.8787 1.1558 7.3345 6.0558 6.1551 6.0315 1.0953 1.0832 1.0583 1.0588 1.0626 1.1033 1.1044 1.1043 1.0856 1.0866 1.0891 1.0925 1.0879 1.0941 1.1007 1.0954 1.0968 1.0450 1.0963 0.0019 0.0046 0.0069 0.0120 0.0162 0.0253 0.0622 0.0709 0.0326 0.1517 0.1173 0.1640 0.1624 0.2355 0.2594 0.2283 0.2745 0.2849 0.4277 0.4912 0.3360 0.4990 0.4613 0.6653 0.8245 1.4307 1.5820 0.3468 1.6363 0.4954 1.1777 1.0297 0.6631 0.5528 0.6242 0.5394 1.2038 0.5513 1.2006 0.7384 0.8243 1.2559 1.1630 0.7763 0.7899 0.9879 3.0667 0.7807 2.3249 1.2203 1.4655 1.2348 1.7090 1.6567 1.3515 1.2066 1.5402 1.5344 0.8510 1.2260 1.1366 0.9423 1.1728 1.2711 1.7488 1.6042 1.2608 1.3552 1.2941 1.3758 1.3952 1.7652 4.9093 1.6412 8.0266 3.8750 2.7090 1.4329 1.3787 2.9529 2.4333 1.5130 10.8131 9.0081 9.2464 9.2160 1.7403 5.3737 5.5854 5.6102 5.6921 6.0568 6.0972 6.1585 6.2164 6.2516 6.2989 6.3403 6.3562 6.3977 6.4915 6.4718 6.4973 7.2298 8.1441 0.0404 0.0968 0.0668 0.3123 0.6964 0.2865 1.6237 1.5326 31.3051 1.4511 3.9604 2.8449 2.9540 0.8630 3.4144 4.9714 0.3385 0.0598 5.3382 11.1925 25.9759 6.2318 15.7200 26.2471 4.8467 0.3652 0.5567 163.5620 8.9236 43.7718 29.7107 4.1199 40.9037 9.3028 40.3635 9.5327 5.2293 0.0333 4.2003 2.8316 0.6161 4.6228 2.6804 0.1288 0.3136 2.7883 0.0799 0.5361 45.7505 14.1053 2.0418 3.4475 14.0578 29.2884 2.5459 14.3859 8.0554 2.5184 0.0134 3.8312 2.4330 0.6622 1.4403 2.2735 1.3011 6.8356 5.4705 2.2135 0.4054 8.3486 3.2070 2.4226 3.9081 30.2933 2.1396 6.3810 6.6355 14.1072 2.0977 93.8620 23.2050 8.7750 1.9602 1.6574 2.9139 9.8208 43.7051 66.9746 29.2505 36.7142 28.8581 4.0867 21.7749 59.8321 6.0755 0.3311 7.0861 23.3544 5.0266 38.0683 21.0899 8.4833 1.6364 2.6946 0.1193 17 7 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 1 0.02 0.03 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.04 0.00 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