Gaussian 09 GINC-KIMIK2065 CBGUSER 000231260 EM64L-G09RevD.01 3-Jan-2018 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 319.0560999999998 0 1 AuxInfo=1/0/N:16,14,15,20,18,19,21,9,17,11,13,10,12,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s3s9;s7;s4s7s9;s8s10;s9;s13;s14s15;s1s11;s11;s17;s18;s2s19s20;s7;s14;s15;s16;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5979.inp" -scrdir="/scratch/" chk=000231260.chk nprocshared=4 mem=3GB #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 000231260 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 7 7 7 8 9 9 9 10 11 11 13 14 14 15 15 16 17 18 18 19 19 20 20 17 21 10 29 12 8 8 11 12 22 13 10 12 14 13 17 18 15 16 23 16 24 25 19 20 26 21 27 21 28 1.7233 1.7184 1.3267 1.057 1.2368 1.2237 1.213 1.4302 1.4 1.0277 1.471 1.4295 1.4774 1.403 1.4253 1.4146 1.409 1.4011 1.3935 1.0956 1.3968 1.1003 1.0903 1.3947 1.3938 1.0997 1.3964 1.0933 1.3983 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 11 12 5 5 6 10 10 12 3 3 9 7 7 17 4 4 7 8 8 10 9 9 16 13 13 16 14 14 15 1 1 11 11 11 20 17 17 21 18 18 21 2 2 19 3 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 20 20 20 21 21 21 29 12 22 22 6 13 13 12 14 14 9 13 13 17 18 18 7 9 9 10 15 15 16 23 23 16 24 24 15 25 25 11 19 19 20 26 26 21 27 27 21 28 28 19 20 20 113.7412 125.809 116.294 117.8958 125.1649 116.2518 118.5833 117.5266 118.4692 124.0042 123.9496 116.355 119.6954 118.9802 122.569 118.4506 121.2938 120.746 117.9602 121.2428 118.9846 119.7726 121.5739 119.7065 118.7196 120.3556 118.924 120.7204 120.1334 120.1552 119.7115 120.7497 117.7046 121.5456 120.512 120.1443 119.3436 118.4169 120.6691 120.914 119.5758 120.0606 120.3635 119.089 119.412 121.4991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 12 12 22 22 11 11 22 22 5 5 6 6 12 12 14 14 10 10 14 14 10 10 12 12 3 3 9 9 7 7 18 18 7 7 17 17 8 8 10 10 9 9 23 23 13 13 24 24 1 1 11 11 11 11 26 26 17 17 27 27 18 18 28 28 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 13 17 18 17 18 4 9 4 9 10 15 10 15 3 13 3 13 4 7 4 7 16 23 16 23 8 15 8 15 1 19 1 19 20 26 20 26 16 24 16 24 15 25 15 25 14 25 14 25 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 19 0.018 -179.9739 -177.3094 2.8407 2.2873 -177.5626 -0.4124 179.6418 179.9968 0.051 179.9442 -0.0499 -0.0611 179.9448 0.0459 -179.9625 -179.9349 0.0568 0.0012 179.9473 179.9808 -0.0731 -0.0353 179.9654 179.9853 -0.0141 -0.048 179.9461 179.9598 -0.0462 0.2172 -179.8041 -179.9267 0.052 179.8408 -0.242 -0.0099 179.9074 -179.993 0.0081 0.0129 -179.986 0.0022 179.9988 -179.9984 -0.0019 0.0094 -179.9872 -179.9917 0.0117 179.928 -0.0356 -0.0513 179.9851 -0.0311 179.9712 -179.9491 0.0533 -179.9831 0.0086 -0.0196 179.9722 -179.976 0.0322 0.0216 -179.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 11325 NPrTT= 57754 LenC2= 9071 LenP2D= 28856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.25D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00282 0.00610 0.01383 0.01579 0.01625 0.01664 0.01791 0.01924 0.01954 0.01968 0.02056 0.02073 0.02092 0.02120 0.02127 0.02127 0.02134 0.02145 0.02154 0.02162 0.02187 0.02556 0.04224 0.09311 0.10865 0.13347 0.15407 0.15864 0.16001 0.16010 0.16021 0.16102 0.16762 0.18620 0.20315 0.21589 0.22408 0.22525 0.23498 0.24481 0.24747 0.24910 0.24996 0.25025 0.25726 0.25999 0.27301 0.30143 0.32325 0.33424 0.33664 0.33765 0.34172 0.34448 0.34482 0.34769 0.34834 0.36186 0.37532 0.38741 0.39818 0.41060 0.41467 0.42325 0.43400 0.44042 0.44740 0.45121 0.45383 0.45685 0.45974 0.46340 0.49339 0.52267 0.58656 0.67124 0.69668 0.82649 0.95225 0.96242 RFO step: Lambda=-7.23147972D-08. 1 2 3 0.00189230 0.00000160 0.00000000 0.00000081 0.00000003 0.00000003 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 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 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 3.46847 3.43105 2.56775 1.97411 2.44870 2.45107 2.42796 2.67754 2.60815 1.93545 2.79947 2.73807 2.81348 2.68251 2.70324 2.68954 2.68788 2.65749 2.65717 2.07217 2.66574 2.06651 2.06557 2.64997 2.66293 2.06087 2.66334 2.06426 2.65962 2.06577 1.86794 2.24312 1.98835 2.05169 2.16930 2.03600 2.07726 2.04313 2.08276 2.15724 2.12554 2.10106 2.05596 2.06553 2.16784 2.04981 2.11744 2.10029 2.06544 2.12093 2.04045 2.12179 2.12090 2.11109 2.05107 2.09795 2.06398 2.12126 2.08653 2.10000 2.09665 2.07771 2.06004 2.14543 2.10595 2.06830 2.10894 2.05528 2.10894 2.11897 2.08993 2.09246 2.10079 2.07279 2.09043 2.11997 -0.00234 -3.10495 -3.13933 0.00244 0.00984 -3.13157 -0.01887 3.12796 3.11490 -0.02145 2.62337 -0.51377 -0.55430 2.59175 0.04025 -3.13937 -3.09059 0.01298 -0.05781 3.07860 3.07253 -0.07425 0.00594 3.13039 -3.12415 0.00030 -0.06557 3.07136 3.11349 -0.03277 -0.00097 3.14101 3.14045 -0.00075 -3.14051 0.00257 0.00126 -3.13885 -3.11253 0.03181 0.03352 -3.10532 -0.00598 3.13380 -3.13100 0.00878 -0.01355 3.12985 3.12520 -0.01459 -3.14133 0.00043 -0.00013 -3.14155 -0.00091 3.14149 3.13916 -0.00162 3.14150 0.00052 -0.00026 -3.14124 -3.14098 -0.00001 -0.00021 3.14076 -0.00002 0.00000 0.00004 0.00005 -0.00009 0.00005 0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00003 0.00001 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00006 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00005 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00010 -0.00001 0.00004 0.00002 0.00002 -0.00002 0.00006 0.00004 0.00002 0.00000 0.00003 0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00010 -0.00001 -0.00005 0.00006 0.00001 -0.00009 0.00009 0.00004 -0.00001 -0.00003 -0.00007 0.00009 -0.00003 0.00001 0.00000 -0.00001 -0.00010 -0.00001 0.00011 0.00016 -0.00016 0.00000 0.00004 0.00004 -0.00008 0.00002 -0.00005 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00039 -0.00033 -0.00011 -0.00004 -0.00050 -0.00043 0.00021 0.00021 0.00062 0.00061 0.00004 -0.00002 0.00008 0.00002 -0.00022 -0.00028 -0.00032 -0.00038 0.00116 0.00116 0.00127 0.00127 0.00038 0.00072 0.00027 0.00061 0.00000 0.00006 0.00007 0.00012 0.00006 0.00005 -0.00001 -0.00001 -0.00006 -0.00022 0.00001 -0.00015 0.00020 0.00008 0.00015 0.00002 -0.00011 -0.00002 -0.00044 -0.00035 -0.00016 -0.00025 -0.00003 -0.00012 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00016 0.00016 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00006 0.00006 -0.00003 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00007 -0.00001 -0.00003 0.00000 -0.00007 0.00004 0.00000 0.00005 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00012 -0.00004 -0.00008 -0.00002 0.00001 0.00001 0.00009 -0.00005 -0.00004 0.00003 -0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00010 0.00000 0.00009 0.00003 0.00000 -0.00002 -0.00006 0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00007 -0.00022 -0.00007 -0.00037 0.00015 -0.00015 0.00091 0.00062 0.00068 0.00039 -0.00051 -0.00077 -0.00050 -0.00077 -0.00036 -0.00021 -0.00048 -0.00033 0.00076 0.00105 0.00089 0.00117 0.00012 0.00049 -0.00001 0.00036 0.00023 0.00051 0.00008 0.00036 -0.00005 -0.00021 0.00022 0.00006 0.00011 0.00029 -0.00018 0.00000 0.00009 0.00015 -0.00017 -0.00011 0.00007 0.00013 -0.00029 -0.00022 -0.00004 -0.00011 -0.00011 -0.00017 -0.00009 -0.00014 0.00007 0.00002 0.00017 0.00010 -0.00002 -0.00008 -0.00005 -0.00008 0.00000 -0.00004 -0.00007 -0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00011 0.00011 -0.00013 0.00001 0.00006 0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00005 0.00006 0.00001 0.00009 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00004 -0.00001 0.00005 -0.00002 0.00000 -0.00001 -0.00010 -0.00005 -0.00003 0.00007 0.00012 -0.00013 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00005 -0.00006 0.00004 -0.00005 0.00001 -0.00008 -0.00002 0.00011 0.00006 -0.00015 0.00009 0.00007 0.00004 -0.00010 -0.00004 -0.00002 0.00006 -0.00005 0.00002 0.00003 0.00005 0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00006 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00046 -0.00055 -0.00019 -0.00041 -0.00036 -0.00058 0.00112 0.00083 0.00130 0.00100 -0.00047 -0.00079 -0.00043 -0.00075 -0.00057 -0.00049 -0.00080 -0.00071 0.00192 0.00221 0.00215 0.00244 0.00051 0.00121 0.00027 0.00097 0.00023 0.00057 0.00014 0.00048 0.00001 -0.00016 0.00022 0.00005 0.00005 0.00007 -0.00017 -0.00015 0.00030 0.00023 -0.00002 -0.00009 -0.00004 0.00011 -0.00073 -0.00057 -0.00020 -0.00036 -0.00013 -0.00029 -0.00009 -0.00015 0.00008 0.00002 0.00016 0.00009 0.00015 0.00008 -0.00007 -0.00009 0.00000 -0.00003 -0.00005 -0.00003 0.00002 0.00004 3.46843 3.43104 2.56786 1.97422 2.44857 2.45108 2.42802 2.67757 2.60816 1.93544 2.79947 2.73810 2.81347 2.68251 2.70319 2.68960 2.68789 2.65758 2.65719 2.07217 2.66575 2.06649 2.06558 2.65003 2.66296 2.06085 2.66339 2.06423 2.65962 2.06576 1.86784 2.24307 1.98833 2.05176 2.16943 2.03587 2.07727 2.04315 2.08276 2.15722 2.12556 2.10110 2.05590 2.06557 2.16779 2.04982 2.11736 2.10026 2.06555 2.12099 2.04030 2.12188 2.12097 2.11113 2.05097 2.09791 2.06396 2.12132 2.08648 2.10002 2.09669 2.07776 2.06005 2.14538 2.10596 2.06829 2.10893 2.05533 2.10891 2.11894 2.08995 2.09245 2.10078 2.07282 2.09044 2.11993 -0.00280 -3.10550 -3.13952 0.00203 0.00948 -3.13215 -0.01775 3.12878 3.11620 -0.02045 2.62289 -0.51456 -0.55473 2.59100 0.03967 -3.13985 -3.09139 0.01227 -0.05589 3.08081 3.07468 -0.07181 0.00645 3.13161 -3.12388 0.00128 -0.06533 3.07192 3.11363 -0.03229 -0.00096 3.14086 3.14067 -0.00070 -3.14046 0.00263 0.00109 -3.13900 -3.11224 0.03204 0.03350 -3.10541 -0.00603 3.13391 -3.13173 0.00821 -0.01375 3.12949 3.12506 -0.01488 -3.14142 0.00028 -0.00005 -3.14153 -0.00075 3.14159 3.13931 -0.00154 3.14144 0.00043 -0.00027 -3.14127 -3.14104 -0.00004 -0.00019 3.14080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.008835 0.001892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.375482e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 5 6 7 7 7 8 9 9 9 10 11 11 13 14 14 15 15 16 17 18 18 19 19 20 20 17 21 10 29 12 8 8 11 12 22 13 10 12 14 13 17 18 15 16 23 16 24 25 19 20 26 21 27 21 28 1.8354 1.8156 1.3588 1.0447 1.2958 1.297 1.2848 1.4169 1.3802 1.0242 1.4814 1.4489 1.4888 1.4195 1.4305 1.4232 1.4224 1.4063 1.4061 1.0965 1.4106 1.0936 1.0931 1.4023 1.4092 1.0906 1.4094 1.0924 1.4074 1.0932 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 11 12 5 5 6 10 10 12 3 3 9 7 7 17 4 4 7 8 8 10 9 9 16 13 13 16 14 14 15 1 1 11 11 11 20 17 17 21 18 18 21 2 2 19 3 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 20 20 20 21 21 21 29 12 22 22 6 13 13 12 14 14 9 13 13 17 18 18 7 9 9 10 15 15 16 23 23 16 24 24 15 25 25 11 19 19 20 26 26 21 27 27 21 28 28 19 20 20 107.0253 128.521 113.9243 117.5533 124.292 116.6545 119.0183 117.0627 119.3333 123.601 121.7843 120.3818 117.7978 118.3464 124.2083 117.4453 121.3205 120.3377 118.3412 121.5204 116.9094 121.5697 121.5186 120.9568 117.5177 120.2037 118.2571 121.539 119.5492 120.3213 120.1294 119.044 118.0317 122.9243 120.6619 118.5046 120.8334 117.7588 120.8331 121.4081 119.7444 119.8889 120.3666 118.7622 119.7726 121.4652 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 12 12 22 22 11 11 22 22 5 5 6 6 12 12 14 14 10 10 14 14 10 10 12 12 3 3 9 9 7 7 18 18 7 7 17 17 8 8 10 10 9 9 23 23 13 13 24 24 1 1 11 11 11 11 26 26 17 17 27 27 18 18 28 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 13 17 18 17 18 4 9 4 9 10 15 10 15 3 13 3 13 4 7 4 7 16 23 16 23 8 15 8 15 1 19 1 19 20 26 20 26 16 24 16 24 15 25 15 25 14 25 14 25 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 -0.1342 -177.9004 -179.8705 0.1399 0.5639 -179.4257 -1.0814 179.2186 178.4708 -1.2292 150.3078 -29.4366 -31.7593 148.4963 2.3059 -179.8725 -177.0777 0.7439 -3.3121 176.391 176.0428 -4.2542 0.3406 179.3584 -179.0004 0.0174 -3.7567 175.9758 178.3897 -1.8778 -0.0557 179.9668 179.9347 -0.0428 -179.9379 0.147 0.0724 -179.8427 -178.3351 1.8228 1.9207 -177.9215 -0.3429 179.5533 -179.3931 0.503 -0.7763 179.3273 179.0606 -0.8358 -179.9852 0.0246 -0.0075 -179.9977 -0.0522 179.9943 179.8608 -0.0926 179.9948 0.03 -0.0151 -179.9798 -179.965 -0.0006 -0.0118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.0560999999998 AuxInfo=1/0/N:16,14,15,20,18,19,21,9,17,11,13,10,12,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s3s9;s7;s4s7s9;s8s10;s9;s13;s14s15;s1s11;s11;s17;s18;s2s19s20;s7;s14;s15;s16;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.353550 0.000000 7.204230 9.273093 0.000000 5.244426 6.738312 2.538524 0.000000 9.670490 12.929190 3.996504 6.308763 0.000000 9.293348 11.711693 2.438701 4.975245 2.162994 0.000000 2.997519 5.947377 4.258878 2.299627 7.225640 6.485554 0.000000 8.869106 11.825552 2.778120 5.146669 1.223701 1.212989 6.254258 0.000000 5.083472 8.300272 2.433510 2.362367 4.760648 4.221167 2.466249 3.825788 0.000000 6.500041 9.333027 1.326738 2.777932 3.596579 2.794858 3.752380 2.523971 1.429484 0.000000 2.732008 4.517811 5.266943 2.881065 8.554362 7.625705 1.430247 7.526165 3.828528 5.002288 0.000000 4.378351 6.887219 2.860929 1.236771 6.060627 5.133872 1.399982 5.009247 1.477450 2.485647 2.519645 0.000000 7.435023 10.685801 2.338946 4.202626 2.292134 2.311436 4.933788 1.471048 2.468514 1.425302 6.272304 3.799629 0.000000 4.792164 8.847947 3.675388 3.651399 4.923973 4.986029 2.919420 4.275113 1.403035 2.433933 4.343651 2.543607 2.804373 0.000000 7.202315 11.077562 3.623295 5.022825 2.694303 3.564037 5.145546 2.474797 2.829303 2.444969 6.565986 4.305686 1.401114 2.418021 0.000000 5.981864 10.237939 4.139383 4.803173 4.090809 4.736188 4.312734 3.763219 2.440811 2.814916 5.736905 3.817434 2.427362 1.393455 1.396762 0.000000 1.723348 3.978448 6.601660 4.283646 9.663943 8.906135 2.450958 8.704625 4.904625 6.199731 1.414590 3.773567 7.372259 5.098856 7.466021 6.451243 0.000000 4.025039 3.990663 5.289611 2.751711 8.970646 7.726715 2.490113 7.847039 4.479065 5.377535 1.409030 3.008860 6.761933 5.310190 7.307300 6.682830 2.426015 0.000000 2.673945 2.690024 7.704326 5.250798 10.962816 10.075959 3.741957 9.961900 6.207103 7.440522 2.451655 4.965823 8.672338 6.483589 8.833711 7.842592 1.394694 2.815973 0.000000 4.513973 2.695966 6.602760 4.082033 10.349576 9.040227 3.757959 9.213570 5.868268 6.761274 2.433609 4.401205 8.152161 6.645999 8.694580 8.030121 2.790952 1.393844 2.438391 0.000000 3.970690 1.718411 7.684304 5.147657 11.252762 10.115876 4.229013 10.169030 6.592460 7.661332 2.799407 5.196555 8.995626 7.132407 9.361003 8.523523 2.397678 2.412892 1.396435 1.398308 0.000000 2.481554 6.445601 4.789982 3.198135 7.252631 6.815970 1.027655 6.404604 2.603903 4.021504 2.098537 2.088601 4.988298 2.517396 4.913238 3.861143 2.590571 3.381653 3.982385 4.531337 4.753969 0.000000 3.836245 8.301139 4.586870 4.012158 5.989728 6.066925 2.597434 5.370299 2.166212 3.432149 3.915627 2.785679 3.899793 1.095633 3.402092 2.146945 4.402074 5.087375 5.795690 6.328405 6.611295 1.857357 0.000000 8.146861 12.165091 4.497096 6.097467 2.358476 3.871936 6.224657 2.665851 3.929632 3.437471 7.649718 5.405819 2.159898 3.419684 1.100343 2.175308 8.510034 8.407518 9.887231 9.794420 10.447480 5.936375 4.312987 0.000000 6.126510 10.767126 5.229451 5.768418 4.739701 5.687931 4.960567 4.630109 3.425079 3.905205 6.342288 4.699094 3.412541 2.157971 2.156211 1.090289 6.863494 7.417174 8.254858 8.718301 9.072579 4.321565 2.467699 2.499254 0.000000 4.910142 4.853331 4.485225 2.027932 8.333729 6.913828 2.743006 7.164072 4.154722 4.796582 2.179641 2.708125 6.217644 5.218626 6.946478 6.523422 3.429402 1.099662 3.915581 2.157383 3.407177 3.754931 5.225713 8.038610 7.374513 0.000000 2.815098 2.849842 8.708046 6.294327 11.828487 11.048201 4.617226 10.870502 7.070629 8.362126 3.442963 5.916671 9.537383 7.191139 9.587010 8.506263 2.167000 3.909231 1.093260 3.430290 2.171152 4.676456 6.394138 10.610558 8.806498 5.008826 0.000000 5.606646 2.848977 6.924723 4.506776 10.811465 9.330429 4.645844 9.635715 6.544104 7.273932 3.423760 5.068028 8.692667 7.456935 9.366463 8.819028 3.883730 2.159397 3.425820 1.092800 2.166636 5.497962 7.242072 10.464771 9.574067 2.480164 4.329444 0.000000 6.745044 8.329208 1.057039 1.678748 5.052277 3.427829 3.749135 3.834993 2.559942 2.001701 4.543057 2.388237 3.275257 3.948144 4.442630 4.707148 5.930769 4.375249 6.929252 5.641310 6.786250 4.463982 4.682231 5.399785 5.783166 3.497642 7.969322 5.903244 0.000000 0.6978040 0.0987551 0.0865199 -18.78645 -14.21842 -14.07901 -10.05337 -10.01723 -9.99413 -9.99351 -9.98209 -9.97402 -9.95832 -9.95705 -9.94850 -9.94590 -9.93853 -9.93614 -9.93320 -9.22894 -9.20529 -7.05406 -7.04072 -7.04049 -7.03064 -7.01716 -7.01651 -1.16842 -1.03162 -1.00526 -0.99435 -0.90911 -0.86195 -0.84280 -0.82979 -0.78591 -0.76496 -0.72715 -0.70886 -0.69476 -0.65620 -0.63099 -0.61257 -0.58300 -0.57117 -0.55541 -0.53902 -0.51720 -0.50014 -0.49051 -0.47650 -0.47408 -0.46377 -0.46082 -0.44773 -0.44067 -0.43377 -0.43122 -0.42139 -0.41296 -0.40584 -0.38625 -0.38125 -0.37893 -0.36711 -0.35789 -0.35410 -0.33492 -0.32741 -0.32645 -0.31500 -0.28927 -0.28662 -0.27739 -0.26667 -0.26192 -0.25410 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8.470429 8.489970 9.865727 9.883011 10.486124 5.949867 4.325052 0.000000 5.907652 10.843408 5.315644 5.852618 4.820750 5.703142 4.993334 4.636059 3.453728 3.958195 6.343615 4.734085 3.432254 2.173428 2.175464 1.093054 6.804345 7.483721 8.193893 8.770949 9.068256 4.350781 2.464754 2.531400 0.000000 4.982051 4.975037 4.566717 2.135117 8.474581 7.246749 2.747696 7.336308 4.254352 4.922300 2.166330 2.787884 6.343387 5.303563 7.069556 6.630724 3.418834 1.090564 3.932797 2.179539 3.430495 3.747231 5.303825 8.153612 7.472440 0.000000 2.905960 2.927488 8.712728 6.385737 11.831474 11.175463 4.613621 10.877254 7.047244 8.371628 3.468782 5.923200 9.505454 7.111549 9.530888 8.422033 2.174842 3.934628 1.092357 3.451168 2.187281 4.609379 6.302077 10.546220 8.695440 5.025114 0.000000 5.725945 2.930734 7.051964 4.647895 10.984808 9.715065 4.675360 9.847474 6.656498 7.427820 3.448606 5.167745 8.842735 7.535974 9.498177 8.919451 3.890587 2.171633 3.445178 1.093160 2.175165 5.492279 7.302811 10.589551 9.654442 2.512891 4.352834 0.000000 6.580591 8.468010 1.044653 1.533650 5.102162 3.746418 3.582573 3.923654 2.438976 1.941350 4.426036 2.241070 3.269178 3.849139 4.415769 4.649482 5.807421 4.371470 6.871365 5.691216 6.797098 4.291723 4.579869 5.372704 5.723276 3.542619 7.891658 6.014824 0.000000 0.6846087 0.0964247 0.0848968 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= 220 220 220 220 220 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 11325 NPrTT= 57754 LenC2= 9023 LenP2D= 28625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.75D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 219 220 220 220 220 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1828.82847491804 -1828.73254546341 0.095929454634 -1829.19534103918 -0.462795575770 -1829.13663025194 0.058710787242 -1829.23548899778 -0.098858745838 -1829.30967136166 -0.074182363882 -1829.31573484553 -0.006063483875 -1829.31752579330 -0.001790947766 -1829.31761340712 -0.000087613817 -1829.31761997989 -0.000006572776 -1829.31768869571 -0.000068715822 -1829.31769152440 -0.000002828690 -1829.31768823763 0.000003286772 -1829.31769192949 -0.000003691862 -1829.31769258848 -0.000000658984 -1829.31769259936 -0.000000010882 -1829.31769259983 -0.000000000469 -1829.31769259987 -0.000000000044 -1829.31769259986 0.000000000017 -1829.31769260 19 1.824014444317e+03 -7.878799394747e+03 2.441305414266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197204 IEndB= 197204 NGot= 402653184 MDV= 402531427 LenX= 402531427 LenY= 402472422 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. 1.82632100e+00 -1.78058413e+00 2.11147548e-02 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 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.013449744 -0.046830853 -0.002555805 0.045832543 0.012536801 0.000615761 0.031442164 0.047286437 0.001106487 0.002406730 0.069161214 0.001028537 -0.087045221 -0.048185897 -0.001982447 0.002759194 0.100366699 0.001683800 -0.000377331 0.002282342 0.000055717 0.056749155 -0.043579367 0.000070841 0.001216292 -0.002183470 -0.000030010 -0.007255281 -0.007758066 -0.000192324 -0.017868913 -0.005681024 -0.000242734 0.005529082 -0.061599042 -0.000682700 0.013978527 -0.015347291 -0.000044922 0.009790332 -0.005994025 0.000043827 -0.016138117 -0.000321901 -0.000216585 -0.000213728 -0.012527199 -0.000202392 0.007418188 0.032449074 0.001952660 -0.008258899 0.014979400 0.001096456 0.003290294 -0.003498504 -0.000142745 0.002031201 0.005615663 0.000243181 -0.024675978 -0.005139602 -0.000307917 0.003127181 0.004800878 -0.000221056 -0.001614520 -0.002583080 -0.000073714 0.003592288 0.003264006 0.000091619 -0.000038987 -0.002164933 -0.000032481 0.004314515 -0.007396027 -0.000540971 -0.000366102 -0.000093894 -0.000005687 0.000374651 0.000283874 0.000048998 -0.016549513 -0.022142211 -0.000563394 0.100366699 0.023007122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1829.35313784054 -1829.35315691076 -0.000019070219 -1829.35315663524 0.000000275513 -1829.35315689215 -0.000000256910 -1829.35315698282 -0.000000090667 -1829.35315700832 -0.000000025501 -1829.35315700868 -0.000000000360 -1829.35315700877 -0.000000000094 -1829.35315700871 0.000000000064 -1829.35315701 9 1.822697468663e+03 -7.825054632016e+03 2.415065599740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197204 IEndB= 197204 NGot= 402653184 MDV= 402531427 LenX= 402531427 LenY= 402472422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /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 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 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97495 1.00965 1.08935 0.93818 1.80105 1.78333 1.80291 0.22722 0.22883 0.22771 0.90323 0.67578 0.92105 0.92422 0.59922 0.97802 0.74384 1.22401 0.97473 1.01017 1.09105 0.92790 1.78247 1.80237 1.80253 0.22879 0.22717 0.22777 0.66644 0.92042 0.91564 0.56834 0.94104 0.97378 1.13231 0.85937 0.95177 0.89942 1.19958 1.02335 1.23084 0.33458 0.24061 0.47951 1.13245 0.85929 0.95669 0.90331 1.29833 1.01826 1.08105 0.48647 0.21343 0.43017 1.13277 0.85883 0.99111 0.93161 1.03617 1.20819 1.03854 0.27855 0.39268 0.34301 1.13279 0.85877 0.99674 0.92783 1.36009 0.92385 0.99203 0.43445 0.22241 0.31185 1.15908 0.83113 0.82047 0.75145 0.96438 1.01392 1.15773 0.12309 0.16825 0.46387 1.15966 0.83050 0.89285 0.65011 0.98262 0.96699 0.96015 0.16368 0.14909 0.23097 1.17423 0.81394 0.73979 0.49556 0.87707 0.91258 0.85096 -0.07728 -0.20898 0.27163 1.17444 0.81382 0.77278 0.35328 0.94443 0.80877 0.77640 0.06896 0.04421 0.17793 1.17433 0.81409 0.76299 0.26887 0.81507 0.93617 0.83603 -0.13742 -0.29096 0.19378 1.17450 0.81397 0.78685 0.23074 0.89768 0.84545 0.75142 0.05291 0.03510 0.15723 1.17431 0.81394 0.75999 0.37911 0.81775 0.90088 0.87403 -0.09539 -0.12799 0.22967 1.17439 0.81399 0.75362 0.57531 0.94328 0.91654 0.74670 0.12897 0.03004 0.23190 1.17442 0.81400 0.76093 0.56183 0.97180 0.90861 0.72174 0.14939 0.06116 0.20602 1.17435 0.81415 0.74948 0.54123 0.90061 0.94647 0.77916 -0.02881 0.14357 0.24060 1.17445 0.81386 0.73657 0.76193 0.93839 0.73906 0.86602 0.12449 -0.05176 0.26718 1.17436 0.81406 0.75612 0.54592 0.94575 0.91654 0.75942 0.05153 0.09894 0.22729 1.17434 0.81406 0.75265 0.51477 0.91426 0.92770 0.78728 0.05868 0.05200 0.21041 1.17438 0.81407 0.75353 0.53618 0.90586 0.94595 0.76629 -0.03429 0.11885 0.22493 1.17448 0.81401 0.74931 0.65157 0.77238 0.93593 0.83137 -0.04447 -0.01599 0.25052 0.48787 0.18873 0.51837 0.27356 0.50608 0.20585 0.51322 0.24064 0.50211 0.16830 0.50598 0.20888 0.50952 0.22586 0.43453 0.16019 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 Cl Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H -0.052551 -0.028469 -0.351341 -0.379449 -0.211455 -0.160822 -0.453369 0.013391 0.150504 0.064985 0.627047 0.254148 0.273690 -0.314748 -0.329895 -0.260805 -0.370184 -0.289935 -0.206166 -0.205760 -0.119114 0.323401 0.208066 0.288061 0.246143 0.329595 0.285141 0.264617 0.405276 0.00000 2.06042825e+00 -1.96649470e+00 -6.81841850e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2371 -4.9983 -0.1733 7.2416 -170.5410 -128.0836 -137.6789 17.5948 -0.6511 -1.3648 -25.1065 17.3509 7.7556 17.5948 -0.6511 -1.3648 -23.6373 19.4378 14.3382 -51.9649 -80.5959 15.6284 -74.8212 16.9638 -1.7791 6.4875 -14444.2196 -1729.5439 -170.1762 259.4911 -149.7802 156.2649 -21.9262 -58.5946 -24.3362 -2368.1987 -2208.2169 -352.6949 -50.2501 5.2887 -15.1904 0 -1829.353157 5.632E-9 2.532E-5 -18.6660525,12.8999822,5.7660702,13.0812681,-0.4840588,-1.0146943 C01 [X(C13H8Cl2N2O4)] 2.0604282 -1.9664947 -0.0681842 @ 0.000014177 0.000024572 -0.000009627 -0.000003822 0.000010528 0.000002110 -0.000050360 0.000025652 0.000020021 0.000010544 -0.000088362 0.000010727 -0.000014242 -0.000059819 -0.000032869 0.000014051 0.000007438 0.000025895 0.000005228 -0.000005601 -0.000011115 0.000018022 0.000006335 0.000022334 -0.000008656 -0.000002238 -0.000006262 -0.000034630 -0.000014235 -0.000000108 0.000012025 0.000018724 0.000016600 -0.000003408 0.000076649 0.000003827 0.000018903 0.000059848 -0.000013153 0.000015324 0.000019169 -0.000012568 -0.000033872 -0.000067676 0.000009618 -0.000009678 -0.000029925 -0.000006263 -0.000030634 -0.000078922 0.000005791 -0.000041206 0.000011251 -0.000004723 0.000010750 0.000001441 -0.000008717 0.000007392 0.000017003 0.000004446 0.000044668 0.000034431 -0.000001524 0.000007535 0.000015809 -0.000006503 -0.000003061 -0.000006214 0.000007169 0.000007472 0.000003952 -0.000006145 0.000006527 -0.000007459 -0.000005526 0.000000635 -0.000000299 0.000002414 -0.000003091 0.000014576 -0.000003187 -0.000004861 0.000000933 0.000007566 0.000048267 0.000012440 -0.000010227 319.0560999999998 AuxInfo=1/0/N:16,14,15,20,18,19,21,9,17,11,13,10,12,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s3s9;s7;s4s7s9;s8s10;s9;s13;s14s15;s1s11;s11;s17;s18;s2s19s20;s7;s14;s15;s16;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000231260 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H8Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.0560999999998 0 1 AuxInfo=1/0/N:16,14,15,20,18,19,21,9,17,11,13,10,12,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s3s9;s7;s4s7s9;s8s10;s9;s13;s14s15;s1s11;s11;s17;s18;s2s19s20;s7;s14;s15;s16;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7583.inp" -scrdir="/scratch/" chk=000231260-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 000231260 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000085 0.000026 0.043558 0.011950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.252062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1757.9384300153 242 560 242 83 83 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 29 29 29 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 0 319.0560999999998 AuxInfo=1/0/N:16,14,15,20,18,19,21,9,17,11,13,10,12,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s3s9;s7;s4s7s9;s8s10;s9;s13;s14s15;s1s11;s11;s17;s18;s2s19s20;s7;s14;s15;s16;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553435 0.000000 7.142875 9.454807 0.000000 5.315824 6.966238 2.489497 0.000000 9.568197 13.132960 4.085704 6.344115 0.000000 9.270357 12.097311 2.736297 5.174747 2.282743 0.000000 3.008387 6.063239 4.226376 2.333088 7.256218 6.598430 0.000000 8.752546 12.056094 2.894723 5.202475 1.297047 1.284822 6.269555 0.000000 4.982510 8.453681 2.453509 2.417557 4.799891 4.337046 2.464230 3.843418 0.000000 6.423032 9.529235 1.358793 2.808665 3.631703 2.925140 3.758592 2.541006 1.448922 0.000000 2.816178 4.648418 5.250649 2.936277 8.586773 7.776598 1.416892 7.559136 3.829907 5.020839 0.000000 4.347011 7.049769 2.847558 1.295799 6.099237 5.292380 1.380171 5.046589 1.488828 2.505770 2.519584 0.000000 7.294627 10.859097 2.420487 4.237806 2.366623 2.385782 4.927890 1.481417 2.465539 1.430493 6.274107 3.810190 0.000000 4.617289 8.948028 3.728318 3.723620 4.983929 5.063986 2.931125 4.291409 1.419522 2.475803 4.334156 2.563359 2.811630 0.000000 7.034110 11.222508 3.709002 5.083129 2.770003 3.570876 5.161527 2.461287 2.843957 2.475944 6.574327 4.331837 1.406281 2.433831 0.000000 5.788541 10.345555 4.222774 4.882143 4.164693 4.772565 4.336790 3.770291 2.465589 2.865149 5.739819 3.849494 2.442035 1.406114 1.410650 0.000000 1.835433 4.079737 6.579373 4.344305 9.668467 9.014407 2.438884 8.703792 4.878204 6.197194 1.423244 3.762410 7.340249 5.042014 7.429890 6.400872 0.000000 4.127873 4.109228 5.347095 2.858281 9.082120 8.003640 2.509335 7.979234 4.555675 5.476436 1.422365 3.077637 6.852468 5.369181 7.396706 6.758503 2.432041 0.000000 2.784685 2.783063 7.726946 5.351568 10.999602 10.244732 3.747712 10.005149 6.210991 7.476295 2.482270 4.989760 8.675318 6.441020 8.818991 7.802772 1.402305 2.842288 0.000000 4.632817 2.795545 6.694343 4.212834 10.483240 9.357965 3.783175 9.374931 5.954143 6.881680 2.460318 4.482594 8.261389 6.699624 8.790230 8.100320 2.797437 1.409160 2.457219 0.000000 4.093336 1.815632 7.752121 5.271905 11.347181 10.375651 4.247901 10.283339 6.643482 7.748381 2.832786 5.255598 9.060380 7.140675 9.406936 8.541227 2.407033 2.436074 1.409379 1.407410 0.000000 2.403333 6.504286 4.765580 3.232320 7.289270 6.889389 1.024198 6.406323 2.592236 4.024677 2.057561 2.064367 4.974270 2.518052 4.922917 3.877255 2.527892 3.374816 3.929255 4.517763 4.721670 0.000000 3.649969 8.378667 4.638937 4.106012 6.043354 6.146403 2.641246 5.386522 2.195182 3.479882 3.919041 2.823453 3.907593 1.096545 3.412082 2.145769 4.348231 5.144883 5.743402 6.369792 6.606139 1.895875 0.000000 7.969994 12.301478 4.569197 6.143825 2.429461 3.811943 6.238823 2.619259 3.937076 3.450238 7.653981 5.424383 2.151651 3.436041 1.093553 2.190803 8.470429 8.489970 9.865728 9.883012 10.486124 5.949868 4.325052 0.000000 5.907653 10.843408 5.315643 5.852619 4.820748 5.703142 4.993334 4.636058 3.453729 3.958195 6.343615 4.734085 3.432254 2.173428 2.175464 1.093054 6.804345 7.483721 8.193894 8.770950 9.068256 4.350782 2.464755 2.531400 0.000000 4.982050 4.975037 4.566717 2.135117 8.474580 7.246749 2.747695 7.336308 4.254351 4.922300 2.166330 2.787884 6.343386 5.303562 7.069555 6.630724 3.418834 1.090563 3.932797 2.179539 3.430495 3.747231 5.303824 8.153612 7.472439 0.000000 2.905959 2.927488 8.712728 6.385737 11.831473 11.175463 4.613620 10.877254 7.047244 8.371627 3.468782 5.923200 9.505454 7.111549 9.530888 8.422032 2.174842 3.934627 1.092356 3.451168 2.187280 4.609379 6.302078 10.546221 8.695441 5.025113 0.000000 5.725945 2.930734 7.051965 4.647895 10.984808 9.715066 4.675360 9.847474 6.656498 7.427820 3.448607 5.167746 8.842735 7.535974 9.498176 8.919451 3.890588 2.171633 3.445179 1.093160 2.175166 5.492279 7.302811 10.589551 9.654442 2.512891 4.352834 0.000000 6.580591 8.468009 1.044653 1.533649 5.102162 3.746419 3.582573 3.923655 2.438976 1.941351 4.426036 2.241070 3.269178 3.849139 4.415769 4.649482 5.807421 4.371470 6.871365 5.691216 6.797098 4.291723 4.579869 5.372705 5.723276 3.542619 7.891658 6.014824 0.000000 C13H8Cl2N2O4 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 0 319.0560999999998 AuxInfo=1/0/N:16,14,15,20,18,19,21,9,17,11,13,10,12,2,1,7,8,3,4,5,6/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:29ClClOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;;s3s9;s7;s4s7s9;s8s10;s9;s13;s14s15;s1s11;s11;s17;s18;s2s19s20;s7;s14;s15;s16;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6846087 0.0964247 0.0848968 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= 11325 NPrTT= 57754 LenC2= 9023 LenP2D= 28625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.75D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 219 220 220 220 220 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1828.85729268433 -1828.58281822459 0.274474459745 -1829.14654872277 -0.563730498185 -1829.00007512723 0.146473595543 -1829.21024559766 -0.210170470433 -1829.32790138057 -0.117655782902 -1829.34495910862 -0.017057728055 -1829.35248938998 -0.007530281355 -1829.35301207588 -0.000522685907 -1829.35305080394 -0.000038728057 -1829.35305240011 -0.000001596174 -1829.35314918027 -0.000096780161 -1829.35314940341 -0.000000223136 -1829.35313470642 0.000014696990 -1829.35315153098 -0.000016824559 -1829.35315248978 -0.000000958806 -1829.35315249556 -0.000000005779 -1829.35315249615 -0.000000000589 -1829.35315249634 -0.000000000183 -1829.35315249630 0.000000000035 -1829.35315250 20 1.822697537177e+03 -7.825054869004e+03 2.415065749316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197596 IEndB= 197596 NGot= 402653184 MDV= 402531035 LenX= 402531035 LenY= 402472030 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652648 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= 700000000 NMat= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.47D-14 1.11D-09 XBig12= 1.01D+03 1.70D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.11D-09 XBig12= 3.35D+02 4.62D+00. 87 vectors produced by pass 2 Test12= 1.47D-14 1.11D-09 XBig12= 1.53D+00 1.36D-01. 87 vectors produced by pass 3 Test12= 1.47D-14 1.11D-09 XBig12= 2.44D-03 6.21D-03. 83 vectors produced by pass 4 Test12= 1.47D-14 1.11D-09 XBig12= 8.59D-07 9.55D-05. 27 vectors produced by pass 5 Test12= 1.47D-14 1.11D-09 XBig12= 8.26D-11 9.80D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.11D-09 XBig12= 2.00D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.371 15.552 207.494 -2.568 -3.584 73.879 639.494 32.793 516.901 -20.679 -31.791 128.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2556.200S Wed Jan 3 16:21:30 2018 -100.75076 -100.72710 -18.80383 -18.80035 -18.79729 -18.79587 -14.21174 -14.09155 -10.06163 -10.02271 -10.00971 -10.00667 -9.99808 -9.98660 -9.96879 -9.96394 -9.96006 -9.95623 -9.95009 -9.94703 -9.94630 -9.22964 -9.20605 -7.05518 -7.04193 -7.04129 -7.03200 -7.01800 -7.01760 -1.10887 -1.01758 -0.98793 -0.95223 -0.91837 -0.85085 -0.82933 -0.82145 -0.78445 -0.76420 -0.73078 -0.71638 -0.70436 -0.65756 -0.63955 -0.61913 -0.58813 -0.57595 -0.56077 -0.54090 -0.52036 -0.49598 -0.48225 -0.47441 -0.46638 -0.46402 -0.45602 -0.45019 -0.44057 -0.43580 -0.43174 -0.42455 -0.41445 -0.40315 -0.38699 -0.38103 -0.38010 -0.37360 -0.36262 -0.34642 -0.33401 -0.33268 -0.32604 -0.31957 -0.29200 -0.29094 -0.28133 -0.26727 -0.26402 -0.26197 -0.24988 -0.24198 -0.23158 -0.22925 -0.13850 -0.11860 -0.08228 -0.07121 -0.06977 -0.06301 -0.02377 -0.02325 0.02183 0.03645 0.06023 0.07721 0.08259 0.09108 0.10215 0.10895 0.11235 0.12656 0.13121 0.14213 0.14706 0.15565 0.16811 0.18069 0.18690 0.19950 0.20902 0.21317 0.21802 0.22388 0.23367 0.23926 0.24624 0.26150 0.26267 0.26663 0.26968 0.29475 0.29849 0.30202 0.30589 0.30909 0.31338 0.32179 0.32507 0.33436 0.34000 0.34173 0.34682 0.35662 0.35890 0.35983 0.36688 0.37323 0.37660 0.38330 0.38509 0.39738 0.40150 0.41164 0.41888 0.43313 0.46508 0.46683 0.47453 0.47869 0.48445 0.49204 0.50169 0.52169 0.52985 0.54236 0.54639 0.56386 0.56480 0.57664 0.57907 0.58990 0.59978 0.61742 0.63131 0.64811 0.64998 0.65822 0.67104 0.67578 0.69257 0.70975 0.71984 0.72066 0.73395 0.73566 0.75279 0.76934 0.77862 0.79220 0.81043 0.83442 0.85384 0.86918 0.88377 0.90441 0.92736 0.93092 0.93587 0.95468 0.97141 0.97958 1.00546 1.03811 1.04228 1.06429 1.08915 1.09793 1.12133 1.12985 1.14735 1.15654 1.19738 1.24244 1.30735 1.32877 1.33416 1.39694 1.42283 1.42594 1.55964 1.67169 1.71121 1.76251 5.83091 5.85312 5.86645 5.87929 5.88614 5.89967 8.77057 8.84130 22.19798 22.27052 22.47423 22.48346 22.52523 22.53701 22.56961 22.59928 22.62829 22.64849 22.65040 22.73164 22.73590 31.33266 31.46931 41.45199 41.51486 41.52024 41.54764 217.66755 217.75335 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 Cl Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H -0.052557 -0.028456 -0.351345 -0.379450 -0.211458 -0.160822 -0.453379 0.013392 0.150516 0.065011 0.627074 0.254164 0.273704 -0.314782 -0.329913 -0.260821 -0.370189 -0.289940 -0.206141 -0.205754 -0.119149 0.323402 0.208080 0.288059 0.246146 0.329585 0.285137 0.264612 0.405274 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 Cl Cl O O O O N N C C C C C C C C C C C C C -0.052557 -0.028456 0.053929 -0.379450 -0.211458 -0.160822 -0.129977 0.013392 0.150516 0.065011 0.627074 0.254164 0.273704 -0.106702 -0.041854 -0.014674 -0.370189 0.039644 0.078997 0.058858 -0.119149 0.00000 -2.07219515e+00 1.95491307e+00 -3.76157665e-02 3.72371279e+02 1.55517026e+01 2.07494263e+02 -2.56829318e+00 -3.58381154e+00 7.38785568e+01 0.0010 0.0011 0.0018 2.2349 5.4585 7.3583 17.4658 25.9129 45.0059 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 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 17.1319 25.8735 45.0033 59.3415 64.7310 112.3741 136.9700 147.4239 162.1102 166.2355 180.7339 205.8727 237.6865 255.8687 340.3244 348.8377 362.7156 375.0617 397.8535 409.9099 440.1917 449.3758 464.3545 480.6001 521.9404 549.7095 580.4985 585.7084 634.9370 658.4096 674.5202 678.7984 710.3188 716.1014 722.1208 751.5337 779.9174 804.5402 832.3431 843.5623 846.8383 860.4407 905.4840 919.7442 970.5545 976.9407 986.0849 1017.2800 1083.0842 1093.0176 1104.5763 1145.0658 1168.1124 1195.2276 1214.2294 1235.2912 1272.3325 1282.9547 1299.6258 1342.4404 1367.8617 1372.0362 1393.8496 1407.4331 1427.4098 1456.3642 1470.2566 1524.1811 1563.4113 1578.1282 1590.4949 1606.8492 1642.1965 2663.6826 3124.2809 3167.8421 3175.1353 3185.8914 3186.5581 3201.8476 3494.0533 8.0332 11.9585 12.8943 11.3897 7.7778 10.4830 5.6712 16.5258 11.8472 6.0565 5.0687 13.3784 9.7070 6.6766 6.0172 9.5883 7.7670 11.2296 7.3053 8.2939 3.5887 7.8857 6.8758 7.1702 3.2158 4.0169 6.7545 6.6136 7.4742 4.7627 1.9419 6.2805 7.4841 4.3710 4.5684 1.9014 8.8434 2.6024 6.5867 1.3641 5.9679 1.3866 7.1275 1.4234 1.0926 1.3708 1.2767 4.4305 2.3639 1.9505 5.5451 1.4026 2.0811 1.3328 6.1005 1.5510 2.5906 3.4074 2.2052 2.3705 7.6984 6.0893 5.4452 3.3194 3.4034 2.4354 2.9767 2.8308 5.5176 4.2303 3.8380 4.9669 3.8370 1.0726 1.0893 1.0903 1.0914 1.0983 1.0936 1.0952 1.0754 0.0014 0.0047 0.0154 0.0236 0.0192 0.0780 0.0627 0.2116 0.1834 0.0986 0.0975 0.3341 0.3231 0.2575 0.4106 0.6874 0.6021 0.9307 0.6813 0.8211 0.4097 0.9382 0.8735 0.9758 0.5161 0.7152 1.3410 1.3368 1.7753 1.2165 0.5206 1.7050 2.2248 1.3206 1.4036 0.6327 3.1693 0.9925 2.6886 0.5719 2.5216 0.6048 3.4431 0.7094 0.6064 0.7708 0.7314 2.7013 1.6339 1.3729 3.9861 1.0835 1.6731 1.1218 5.2993 1.3944 2.4709 3.3044 2.1945 2.5169 8.4866 6.7538 6.2330 3.8741 4.0856 3.0435 3.7911 3.8746 7.9459 6.2073 5.7202 7.5559 6.0967 4.4840 6.2645 6.4463 6.4829 6.5678 6.5424 6.6150 7.7354 2.7390 0.0204 1.9566 0.9740 1.0894 1.6549 0.3625 1.2566 1.5691 0.1791 0.2973 1.3337 1.1303 0.1048 0.9667 1.8413 18.0771 8.5024 8.4290 6.3239 11.4710 16.0421 1.6803 33.5303 2.3560 16.5886 14.2553 9.5243 5.6152 4.0911 27.6277 34.4745 26.3205 16.8337 16.5834 94.8021 19.6442 13.9762 16.4535 46.8864 12.2378 22.1116 52.2934 0.8776 114.5661 1.5021 40.7337 27.3618 39.5515 15.9653 6.3514 28.7618 76.7134 44.1906 273.4661 17.3348 39.8062 26.2509 77.2351 284.8700 107.6799 83.3791 26.8424 90.8641 59.7934 124.4557 161.3874 801.2136 138.0699 130.0356 32.3360 25.6856 86.5279 779.7570 12.6741 4.8824 0.8814 4.2807 1.8413 12.8279 53.9769 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 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