Gaussian 09 GINC-KIMIK2122 CBGUSER 000160247 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 337.67189999999977 0 1 AuxInfo=1/0/N:21,23,17,18,22,20,14,15,19,9,11,25,16,6,7,8,13,10,24,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:41ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s2s8;s7s10;s3s5s8;s5;s6;s7;s13;s14;s15s17;s13;s16;s16;s19;s20s22;s2s4;s1s24;s9;s11;s14;s15;s5;s17;s18;s19;s20;s21;s21;s21;s22;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14230.inp" -scrdir="/scratch/" chk=000160247.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160247 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 24 25 25 25 10 24 12 24 12 13 30 7 9 14 11 15 9 10 12 26 11 27 16 19 17 28 18 29 20 21 18 31 32 22 33 23 34 35 36 37 23 38 39 25 40 41 1.7716 1.363 1.4089 1.2406 1.2233 1.4008 1.4166 1.0167 1.4151 1.4044 1.4045 1.4045 1.4043 1.3951 1.3918 1.4565 1.0889 1.395 1.0888 1.3851 1.3856 1.3953 1.088 1.3951 1.088 1.3949 1.4944 1.3916 1.0861 1.0862 1.3949 1.0847 1.395 1.0868 1.0951 1.0951 1.0957 1.3946 1.0861 1.0861 1.5059 1.0925 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 12 12 13 7 7 9 6 6 11 9 9 10 6 6 8 2 2 8 7 7 10 3 3 5 5 5 16 6 6 17 7 7 18 13 13 20 14 14 18 15 15 17 13 13 22 16 16 23 16 16 16 35 35 36 19 19 23 20 20 22 2 2 4 1 1 1 24 24 40 2 5 5 5 6 6 6 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 13 30 30 9 14 14 11 15 15 10 12 12 8 26 26 8 11 11 10 27 27 5 8 8 16 19 19 17 28 28 18 29 29 20 21 21 18 31 31 17 32 32 22 33 33 23 34 34 35 36 37 36 37 37 23 38 38 22 39 39 4 25 25 24 40 41 40 41 41 114.2624 128.4228 115.8996 114.6214 119.2759 119.2677 121.4564 119.2677 119.2892 121.4431 120.0453 119.0984 120.8563 120.6853 119.2805 120.0331 120.8939 119.0748 120.0312 120.6946 120.1026 119.2028 125.2057 118.98 115.8037 120.1761 118.445 121.379 120.6739 120.5545 118.7716 120.6737 120.5456 118.7807 119.3088 121.8519 118.8393 120.0468 119.9398 120.0134 120.0486 119.9448 120.0066 119.3088 122.8034 117.8504 119.9999 120.9793 119.0208 110.4401 110.7068 111.7528 109.5035 107.347 106.9644 120.0019 120.0299 119.966 120.0016 120.0066 119.9916 124.9677 108.8522 126.1801 110.0841 108.0866 108.2066 109.8683 109.7651 110.7968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 10 10 13 13 30 30 12 12 30 30 9 9 14 14 7 7 14 14 7 7 9 9 6 6 15 15 6 6 11 11 10 10 12 12 9 9 12 12 9 9 10 10 2 2 8 8 5 5 19 19 5 5 16 16 6 6 28 28 7 7 29 29 13 13 21 21 13 13 13 20 20 20 14 14 31 31 13 13 33 33 16 16 34 34 19 19 38 38 2 2 2 4 4 4 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 10 10 24 24 12 12 12 12 13 13 13 13 7 7 7 7 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 8 11 4 25 3 8 3 8 16 19 16 19 11 15 11 15 8 26 8 26 17 28 17 28 10 27 10 27 18 29 18 29 6 26 6 26 2 11 2 11 3 5 3 5 7 27 7 27 20 21 20 21 22 33 22 33 18 31 18 31 17 32 17 32 23 34 23 34 35 36 37 35 36 37 15 32 15 32 23 38 23 38 22 39 22 39 20 39 20 39 1 40 41 1 40 41 89.9596 -90.0039 -0.0141 -179.9999 0.0072 -178.7855 -167.4998 13.7075 -150.0097 29.9974 17.6302 -162.3627 -0.009 179.977 180.0 -0.014 0.0143 179.627 -179.995 -0.3822 -0.015 179.9998 179.9942 0.009 -0.0137 -179.9542 -179.9994 0.0601 0.0301 -179.9903 -179.9842 -0.0046 0.0033 -179.6065 179.996 0.3862 -179.9893 -0.0261 0.0181 179.9813 31.1322 -149.9955 -148.8752 29.9971 179.9953 -0.0636 0.0314 179.9725 -179.9935 0.0077 -0.0009 -179.9996 -179.9961 2.2785 0.0111 -177.7143 0.0283 -179.9933 -179.9862 -0.0078 -0.0172 179.9851 -179.9972 0.0052 -0.0075 179.9194 179.9913 -0.0819 -65.3728 56.0792 175.2013 114.6285 -123.9196 -4.7974 -0.0121 179.9855 -179.9905 0.0072 -0.0129 -179.4827 177.8247 -1.6451 0.0056 179.8702 -179.9227 -0.0581 0.0047 -179.8599 179.4749 -0.3898 178.9015 59.9803 -62.0935 -1.0841 -120.0053 117.9209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14616 LenP2D= 45566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.81D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00555 0.00914 0.01134 0.01473 0.01532 0.01671 0.01778 0.01830 0.01936 0.01984 0.01996 0.02003 0.02084 0.02087 0.02090 0.02094 0.02095 0.02101 0.02110 0.02150 0.02156 0.02161 0.02165 0.02168 0.02174 0.02182 0.02189 0.02228 0.02244 0.02313 0.03077 0.04335 0.05238 0.07002 0.07199 0.07229 0.07473 0.14349 0.15952 0.15969 0.15993 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16016 0.16036 0.16095 0.16126 0.16405 0.21890 0.21999 0.22235 0.22502 0.22541 0.22715 0.22949 0.23447 0.24053 0.24470 0.24548 0.24762 0.24942 0.25013 0.25038 0.25270 0.25961 0.27882 0.30873 0.32006 0.32952 0.34121 0.34179 0.34280 0.34436 0.34533 0.34846 0.35032 0.35041 0.35060 0.35155 0.35200 0.35252 0.35264 0.35271 0.35313 0.35888 0.37894 0.38893 0.40623 0.41598 0.42091 0.42181 0.42669 0.43780 0.44094 0.44673 0.44909 0.45115 0.45546 0.45752 0.45830 0.46088 0.46456 0.46603 0.46940 0.47511 0.48291 0.50269 0.62251 0.85410 0.89155 0.94761 RFO step: Lambda=-1.31043709D-07. 1 2 3 0.00110569 0.00000117 0.00000000 0.00000099 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 3.50586 2.73145 2.70361 2.40120 2.33160 2.63180 2.69602 1.93588 2.73636 2.69641 2.71127 2.70317 2.70827 2.65137 2.71944 2.86759 2.07020 2.62769 2.06636 2.70780 2.68559 2.63823 2.07109 2.63972 2.07115 2.67118 2.87248 2.70748 2.06950 2.06989 2.66518 2.06099 2.67059 2.07228 2.09481 2.09299 2.08313 2.66811 2.07024 2.06958 2.87714 2.08228 2.07782 2.09359 2.23405 2.01253 2.03660 2.07620 2.07832 2.12867 2.07133 2.08147 2.13034 2.04194 2.01749 2.22374 2.13954 2.10088 2.04273 2.05608 2.08788 2.13898 2.09813 2.08664 2.09822 2.15955 2.09177 2.03049 2.04957 2.13544 2.09817 2.10336 2.07601 2.10381 2.10069 2.07995 2.10254 2.06632 2.12017 2.09656 2.09971 2.09793 2.08554 2.10282 2.09564 2.08473 2.09222 2.07772 2.11318 2.12344 2.07106 2.08865 1.96125 1.95549 1.92924 1.87467 1.86413 1.87435 2.10512 2.07972 2.09835 2.08099 2.09726 2.10491 2.17811 1.85923 2.24570 1.95468 1.86987 1.88016 1.91552 1.92492 1.91756 2.23746 -0.92769 0.05109 -3.07391 -0.01286 3.07210 3.12699 -0.07124 -2.93722 0.20810 0.20615 -2.93173 0.01313 -3.13738 -3.13219 0.00048 0.00056 -3.13150 -3.13719 0.01393 -0.00078 3.13937 3.13697 -0.00607 -0.00821 3.11229 -3.14061 -0.02012 0.00060 -3.13576 3.13295 -0.00341 -0.01841 3.11395 3.12833 -0.02250 3.14103 0.02374 -0.00641 -3.12371 0.34633 -2.74096 -2.78949 0.40641 -3.12750 0.03533 -0.01063 -3.13098 -3.12168 0.03715 0.01627 -3.10808 3.12445 -0.02918 -0.01332 3.11624 0.00001 3.14026 -3.14012 0.00013 -0.00139 -3.14029 3.13490 -0.00400 -0.00759 -3.14021 3.11700 -0.01561 -1.13502 0.97762 3.06746 2.02410 -2.14644 -0.05660 0.00109 3.14001 -3.13917 -0.00025 0.00134 -3.14061 -3.12797 0.01327 -0.00413 -3.13887 3.12840 -0.00635 0.00735 -3.14112 -3.13388 0.00083 -2.91166 1.29704 -0.81795 0.24739 -1.82710 2.34109 -0.00009 0.00002 0.00013 0.00009 -0.00004 0.00001 0.00003 -0.00001 0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00007 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00006 0.00008 0.00003 0.00000 -0.00002 0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00008 0.00009 0.00001 -0.00008 0.00006 -0.00001 0.00001 -0.00006 0.00004 0.00002 0.00000 0.00003 -0.00006 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00015 0.00014 0.00002 0.00010 0.00011 0.00003 -0.00015 -0.00010 0.00001 -0.00008 -0.00038 -0.00014 -0.00067 -0.00017 -0.00033 0.00016 -0.00010 -0.00007 -0.00044 -0.00041 -0.00007 -0.00004 -0.00009 -0.00006 0.00018 0.00008 0.00020 0.00011 0.00008 0.00006 0.00005 0.00004 0.00005 -0.00003 0.00002 -0.00006 0.00002 0.00000 0.00005 0.00003 -0.00025 -0.00016 -0.00028 -0.00018 0.00014 0.00023 0.00017 0.00026 0.00030 -0.00017 0.00027 -0.00019 -0.00004 0.00004 -0.00014 -0.00005 -0.00005 -0.00005 -0.00008 -0.00007 0.00002 -0.00022 0.00005 -0.00019 -0.00005 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00009 0.00004 0.00009 0.00004 -0.00031 -0.00026 -0.00029 -0.00031 -0.00026 -0.00029 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00004 0.00021 0.00028 -0.00007 0.00002 -0.00002 0.00007 0.00004 -0.00005 -0.00003 -0.00012 -0.00232 -0.00247 -0.00227 -0.00206 -0.00222 -0.00201 -0.00034 0.00012 0.00029 0.00012 -0.00003 0.00001 0.00006 0.00001 0.00012 0.00000 0.00001 -0.00001 0.00001 0.00006 0.00004 0.00000 0.00000 0.00004 0.00000 0.00002 0.00006 0.00004 0.00001 0.00004 0.00001 0.00004 0.00013 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00004 0.00002 0.00005 0.00001 0.00001 0.00006 0.00003 0.00008 0.00017 -0.00005 0.00001 0.00005 -0.00002 -0.00001 0.00003 -0.00004 -0.00002 0.00007 -0.00005 -0.00009 0.00014 0.00006 0.00002 -0.00008 -0.00006 0.00006 0.00000 0.00005 0.00000 -0.00005 -0.00009 0.00010 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00003 0.00005 -0.00007 0.00000 -0.00009 0.00010 0.00001 -0.00010 0.00009 0.00002 0.00004 -0.00005 0.00001 -0.00003 0.00002 -0.00009 0.00010 -0.00008 0.00011 0.00008 -0.00012 0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00003 0.00004 -0.00023 0.00019 0.00015 0.00026 0.00017 -0.00010 -0.00025 -0.00022 0.00099 0.00089 -0.00051 -0.00046 -0.00080 -0.00011 0.00004 0.00073 0.00003 0.00012 -0.00082 -0.00073 -0.00005 -0.00005 -0.00003 -0.00003 0.00007 -0.00004 0.00005 -0.00006 0.00005 -0.00001 0.00006 0.00001 0.00009 0.00011 0.00010 0.00012 0.00001 0.00003 0.00001 0.00002 -0.00013 -0.00002 -0.00009 0.00002 0.00007 0.00017 0.00003 0.00013 0.00013 -0.00053 0.00017 -0.00048 -0.00006 -0.00008 -0.00016 -0.00018 -0.00002 -0.00016 -0.00011 -0.00025 0.00003 0.00000 0.00012 0.00010 -0.00004 -0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00016 0.00015 -0.00088 -0.00073 -0.00087 -0.00103 -0.00088 -0.00101 0.00003 0.00002 0.00004 0.00003 -0.00005 -0.00009 -0.00002 -0.00006 0.00005 0.00008 0.00006 0.00009 -0.00004 -0.00007 0.00001 -0.00003 -0.00333 -0.00369 -0.00319 -0.00328 -0.00363 -0.00313 3.50551 2.73157 2.70390 2.40132 2.33157 2.63181 2.69608 1.93588 2.73649 2.69642 2.71128 2.70315 2.70828 2.65143 2.71948 2.86759 2.07021 2.62773 2.06636 2.70782 2.68564 2.63827 2.07110 2.63976 2.07116 2.67122 2.87261 2.70748 2.06951 2.06991 2.66520 2.06098 2.67060 2.07230 2.09479 2.09302 2.08315 2.66816 2.07025 2.06959 2.87721 2.08231 2.07790 2.09376 2.23400 2.01254 2.03665 2.07617 2.07831 2.12869 2.07129 2.08145 2.13041 2.04189 2.01741 2.22387 2.13960 2.10091 2.04265 2.05601 2.08794 2.13898 2.09818 2.08664 2.09818 2.15947 2.09187 2.03051 2.04957 2.13548 2.09813 2.10337 2.07606 2.10375 2.10070 2.08000 2.10247 2.06635 2.12022 2.09649 2.09971 2.09784 2.08563 2.10283 2.09554 2.08482 2.09223 2.07776 2.11312 2.12345 2.07103 2.08867 1.96116 1.95560 1.92916 1.87478 1.86421 1.87423 2.10513 2.07968 2.09837 2.08096 2.09727 2.10494 2.17815 1.85901 2.24589 1.95482 1.87014 1.88034 1.91542 1.92467 1.91734 2.23845 -0.92680 0.05058 -3.07437 -0.01366 3.07199 3.12703 -0.07051 -2.93719 0.20822 0.20532 -2.93246 0.01309 -3.13743 -3.13222 0.00045 0.00063 -3.13154 -3.13715 0.01388 -0.00073 3.13936 3.13704 -0.00605 -0.00811 3.11240 -3.14052 -0.02000 0.00061 -3.13574 3.13296 -0.00338 -0.01854 3.11392 3.12824 -0.02248 3.14111 0.02391 -0.00638 -3.12358 0.34645 -2.74149 -2.78931 0.40592 -3.12756 0.03525 -0.01079 -3.13117 -3.12170 0.03699 0.01616 -3.10833 3.12448 -0.02918 -0.01319 3.11633 -0.00004 3.14020 -3.14011 0.00013 -0.00140 -3.14029 3.13488 -0.00401 -0.00757 -3.14020 3.11716 -0.01546 -1.13591 0.97689 3.06659 2.02307 -2.14731 -0.05762 0.00112 3.14003 -3.13913 -0.00022 0.00129 -3.14070 -3.12799 0.01320 -0.00408 -3.13879 3.12846 -0.00625 0.00731 -3.14119 -3.13387 0.00081 -2.91499 1.29336 -0.82114 0.24411 -1.83073 2.33796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000020 0.006554 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.096174e-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 R40 R41 R42 R43 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 24 25 25 25 10 24 12 24 12 13 30 7 9 14 11 15 9 10 12 26 11 27 16 19 17 28 18 29 20 21 18 31 32 22 33 23 34 35 36 37 23 38 39 25 40 41 1.8552 1.4454 1.4307 1.2707 1.2338 1.3927 1.4267 1.0244 1.448 1.4269 1.4347 1.4305 1.4332 1.403 1.4391 1.5175 1.0955 1.3905 1.0935 1.4329 1.4212 1.3961 1.096 1.3969 1.096 1.4135 1.5201 1.4327 1.0951 1.0953 1.4104 1.0906 1.4132 1.0966 1.1085 1.1076 1.1023 1.4119 1.0955 1.0952 1.5225 1.1019 1.0995 -DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 12 12 13 7 7 9 6 6 11 9 9 10 6 6 8 2 2 8 7 7 10 3 3 5 5 5 16 6 6 17 7 7 18 13 13 20 14 14 18 15 15 17 13 13 22 16 16 23 16 16 16 35 35 36 19 19 23 20 20 22 2 2 4 1 1 1 24 24 40 2 5 5 5 6 6 6 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 13 30 30 9 14 14 11 15 15 10 12 12 8 26 26 8 11 11 10 27 27 5 8 8 16 19 19 17 28 28 18 29 29 20 21 21 18 31 31 17 32 32 22 33 33 23 34 34 35 36 37 36 37 37 23 38 38 22 39 39 4 25 25 24 40 41 40 41 41 119.9541 128.0017 115.3097 116.6886 118.9573 119.0787 121.9636 118.6785 119.2597 122.0597 116.9947 115.5939 127.4106 122.5865 120.3717 117.0398 117.8045 119.6267 122.5543 120.2137 119.5559 120.2193 123.7332 119.8496 116.3382 117.4317 122.3519 120.216 120.5138 118.9466 120.5396 120.3605 119.1724 120.4664 118.3916 121.4768 120.1242 120.3047 120.2027 119.4925 120.4825 120.0713 119.446 119.8752 119.0448 121.0763 121.6641 118.6631 119.6708 112.3715 112.0414 110.5373 107.4106 106.8069 107.3925 120.6142 119.159 120.2268 119.2321 120.1643 120.6024 124.7965 106.5262 128.6694 111.9946 107.1358 107.7253 109.7513 110.2897 109.8679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 10 10 13 13 30 30 12 12 30 30 9 9 14 14 7 7 14 14 7 7 9 9 6 6 15 15 6 6 11 11 10 10 12 12 9 9 12 12 9 9 10 10 2 2 8 8 5 5 19 19 5 5 16 16 6 6 28 28 7 7 29 29 13 13 21 21 13 13 13 20 20 20 14 14 31 31 13 13 33 33 16 16 34 34 19 19 38 38 2 2 2 4 4 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 10 10 24 24 12 12 12 12 13 13 13 13 7 7 7 7 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 8 11 4 25 3 8 3 8 16 19 16 19 11 15 11 15 8 26 8 26 17 28 17 28 10 27 10 27 18 29 18 29 6 26 6 26 2 11 2 11 3 5 3 5 7 27 7 27 20 21 20 21 22 33 22 33 18 31 18 31 17 32 17 32 23 34 23 34 35 36 37 35 36 37 15 32 15 32 23 38 23 38 22 39 22 39 20 39 20 39 1 40 41 1 40 128.1968 -53.1529 2.9274 -176.122 -0.7366 176.0186 179.1632 -4.0817 -168.2901 11.9231 11.8113 -167.9755 0.7524 -179.7589 -179.4612 0.0275 0.032 -179.4217 -179.7479 0.7983 -0.0445 179.8726 179.7352 -0.3477 -0.4702 178.321 -179.9439 -1.1527 0.0342 -179.6659 179.5049 -0.1952 -1.0549 178.416 179.2401 -1.2889 179.968 1.3599 -0.3671 -178.9751 19.8432 -157.0456 -159.8258 23.2854 -179.1926 2.0242 -0.609 -179.3922 -178.8593 2.1283 0.9322 -178.0801 179.0181 -1.6717 -0.7629 178.5473 0.0003 179.9234 -179.9155 0.0076 -0.0795 -179.9251 179.6167 -0.2289 -0.4351 -179.9207 178.5911 -0.8945 -65.0321 56.0137 175.7524 115.9724 -122.9818 -3.243 0.0627 179.9093 -179.8609 -0.0143 0.0766 -179.9439 -179.2194 0.7601 -0.2365 -179.8441 179.244 -0.3636 0.4212 -179.9729 -179.5581 0.0478 -166.8256 74.3152 -46.8651 14.1742 -104.6849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67189999999977 AuxInfo=1/0/N:21,23,17,18,22,20,14,15,19,9,11,25,16,6,7,8,13,10,24,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:41ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s2s8;s7s10;s3s5s8;s5;s6;s7;s13;s14;s15s17;s13;s16;s16;s19;s20s22;s2s4;s1s24;s9;s11;s14;s15;s5;s17;s18;s19;s20;s21;s21;s21;s22;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.947719 0.000000 6.251774 3.985904 0.000000 2.916036 2.336028 4.304967 0.000000 5.129640 2.579654 2.346296 3.877885 0.000000 7.528912 4.171548 4.190608 4.739756 4.809449 0.000000 6.977657 3.667694 4.977405 4.311199 5.044530 1.415098 0.000000 5.748941 2.396478 2.326190 3.316734 2.420737 2.432741 2.808533 0.000000 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5.829393 8.058134 2.845806 0.000000 6.407568 4.416446 4.376547 6.386234 2.443808 7.282672 7.472128 4.877056 6.077281 5.185890 6.507582 3.771442 1.432908 8.522283 8.835734 0.000000 9.855389 6.516580 6.448728 6.869090 7.365113 2.457968 2.848045 4.940063 3.771989 5.101275 4.278069 6.236915 8.689599 1.396092 2.456519 9.701044 0.000000 9.186817 6.199271 7.052072 6.263509 7.567026 2.847531 2.455389 5.149968 4.274092 4.900965 3.774383 6.600241 8.961552 2.453657 1.396880 9.840164 1.432736 0.000000 7.680540 5.170224 2.886878 6.934898 2.494994 6.835935 7.440021 4.557127 5.435444 5.436647 6.804307 3.055678 1.421151 7.862635 8.872606 2.474380 9.193571 9.644338 0.000000 7.354800 5.792763 5.342146 7.651610 3.732096 8.601794 8.859776 6.197320 7.341622 6.581359 7.914547 4.966452 2.444887 9.795078 10.233991 1.413527 11.014337 11.212433 2.820358 0.000000 5.628263 3.881498 5.159112 5.874460 2.884413 7.216433 7.136603 4.940405 6.214422 4.858556 6.030608 4.242860 2.576505 8.531824 8.395760 1.520051 9.571029 9.509155 3.876251 2.542698 0.000000 8.475591 6.381511 4.234172 8.111974 3.772386 8.233972 8.834330 5.955877 6.830071 6.780690 8.158565 4.460871 2.450619 9.236209 10.265976 2.844883 10.576987 11.043696 1.410355 2.437104 4.364535 0.000000 8.336385 6.653406 5.303026 8.436221 4.263245 9.033671 9.476708 6.665297 7.679677 7.280385 8.654967 5.260013 2.837321 10.127354 10.891120 2.468295 11.423313 11.770790 2.451678 1.413213 3.854029 1.411905 0.000000 2.806358 1.430691 5.306445 1.233830 3.892008 5.147810 4.421067 3.622577 4.791181 2.490220 3.050726 4.174725 4.944665 6.547341 5.401249 5.238905 7.210489 6.714475 6.045897 6.511546 4.650718 7.171386 7.381087 0.000000 1.855219 2.367312 6.008223 2.487551 4.172740 6.530571 5.859823 4.710180 6.014693 3.745818 4.457572 4.878596 4.856403 7.953449 6.847353 4.770332 8.669697 8.179638 6.021579 5.877244 4.034125 6.921775 6.867378 1.522519 0.000000 8.442512 4.602917 2.388768 5.903437 3.919776 2.194722 3.476463 2.136860 1.095505 3.409116 3.920512 2.586730 4.993370 2.753811 4.675486 6.231180 4.142750 4.933587 5.200275 7.378056 6.597128 6.546450 7.529392 5.687489 6.820665 0.000000 5.170390 2.673902 5.853559 2.635812 5.105663 3.469165 2.187460 3.468223 3.918625 2.158646 1.093468 4.805890 6.475542 4.667280 2.743315 6.973204 4.926217 4.132769 7.544949 8.377102 6.301937 8.853508 9.230082 2.862040 4.206571 5.013558 0.000000 10.025399 6.317804 4.891222 7.132168 6.323434 2.186720 3.474464 4.132136 2.732156 4.895617 4.659277 5.039255 7.479430 1.095976 3.941775 8.648361 2.169149 3.452105 7.718315 9.839156 8.828588 9.045709 10.031328 7.239962 8.592283 2.526965 5.619128 0.000000 7.472095 5.080433 7.255616 4.791412 7.119831 3.476474 2.187795 4.958819 4.660745 4.121854 2.738610 6.471310 8.540729 3.941799 1.096004 9.192303 3.453802 2.169106 9.463137 10.604461 8.598938 10.837196 11.363412 5.310864 6.699921 5.628251 2.520538 5.037764 0.000000 5.219554 1.995424 3.219315 4.200802 1.024422 4.917721 4.938417 2.542457 3.885412 2.606855 3.932119 2.051556 2.097067 6.263024 6.292131 2.581308 7.339973 7.351395 3.381800 3.983460 2.444503 4.541148 4.789843 3.149641 3.366679 4.366040 4.451890 6.584852 6.637575 0.000000 10.934581 7.596094 7.216768 7.927914 8.311076 3.452765 3.943066 5.915814 4.663466 6.171873 5.373171 7.132909 9.595940 2.164866 3.440606 10.645815 1.095131 2.190193 10.014446 11.930116 10.568938 11.378628 12.277094 8.294587 9.757414 4.853553 6.003605 2.503912 4.348934 8.345408 0.000000 9.862418 7.116048 8.146219 6.994489 8.623543 3.942778 3.449869 6.222011 5.369412 5.881077 4.665677 7.684897 10.025135 3.438201 2.164347 10.867787 2.189858 1.095340 10.732103 12.249740 10.471193 12.131181 12.839865 7.530283 8.986005 6.011470 4.842857 4.348181 2.501445 8.363535 2.510353 0.000000 8.068816 5.313079 2.170977 6.943562 2.725914 6.342883 7.101592 4.250669 4.921045 5.323769 6.636191 2.753094 2.171204 7.255220 8.523195 3.455596 8.617427 9.182399 1.090630 3.910813 4.744989 2.183236 3.444933 6.201346 6.412569 4.533694 7.473380 7.014119 9.201214 3.726472 9.379521 10.276431 0.000000 7.520440 6.365324 6.377988 8.182505 4.606022 9.426442 9.579688 7.039176 8.224411 7.277190 8.560626 5.908715 3.436519 10.651997 10.914251 2.165092 11.826743 11.945482 3.916935 1.096605 2.725354 3.431124 2.175776 7.000365 6.181845 8.327754 8.923316 10.748685 11.208913 4.678122 12.763733 12.956603 5.007340 0.000000 4.520643 3.212172 5.280705 4.958240 2.939348 7.013717 6.768700 4.745820 6.106060 4.410759 5.536865 4.242029 2.953584 8.396531 7.988489 2.195918 9.368353 9.185879 4.290949 3.266982 1.108527 4.911529 4.510210 3.729592 2.955070 6.623458 5.681724 8.794318 8.097666 2.260799 10.407916 10.119482 5.059075 3.459813 0.000000 6.026873 3.690443 5.017731 5.885363 2.845350 6.627207 6.546988 4.542657 5.711959 4.459591 5.530149 4.040117 2.889294 7.897433 7.761871 2.191083 8.893247 8.831795 4.228593 3.303311 1.107561 4.883136 4.523925 4.692221 4.350318 6.125587 5.836321 8.213486 7.986069 2.318570 9.872432 9.775868 4.970597 3.532121 1.786130 0.000000 6.027912 4.835168 6.205861 6.707559 3.969619 8.258725 8.125489 6.026516 7.287933 5.880176 6.989162 5.332385 3.481954 9.568398 9.338405 2.168271 10.578652 10.473565 4.641064 2.623874 1.102347 4.851095 4.035248 5.474350 4.644352 7.665945 7.170573 9.873675 9.480382 3.539113 11.576505 11.408439 5.602633 2.340124 1.775012 1.780944 0.000000 9.381871 7.291580 4.658864 8.928323 4.657233 8.813441 9.528966 6.649183 7.389486 7.587673 8.950689 5.132344 3.438735 9.713784 10.958746 3.940375 11.084344 11.653320 2.166772 3.434078 5.459983 1.095523 2.179682 8.059147 7.868357 6.972433 9.699436 9.417762 11.589705 5.502673 11.824477 12.747486 2.507224 4.341806 5.989598 5.956248 5.925940 0.000000 9.153484 7.710503 6.315888 9.446688 5.358259 10.113676 10.571077 7.756534 8.750972 8.371008 9.744875 6.339413 3.932481 11.185730 11.985139 3.455767 12.492010 12.858905 3.445816 2.179901 4.722103 2.183400 1.095174 8.387460 7.779853 8.560959 10.304187 11.055610 12.454187 5.864680 13.330751 13.929141 4.354670 2.506368 5.394071 5.423838 4.706581 2.520949 0.000000 2.420875 2.736094 5.598828 3.101069 3.773240 6.818914 6.356976 4.744514 6.099885 4.074356 5.022084 4.587190 4.220462 8.234215 7.469818 4.153891 9.082478 8.742553 5.263993 5.146263 3.705353 6.070992 6.027452 2.160120 1.101894 6.769513 4.968106 8.756917 7.448367 3.154701 10.151501 9.614884 5.694140 5.509447 2.662304 4.249337 4.336828 6.980573 6.910163 0.000000 2.427531 2.519961 6.263570 3.244905 4.193425 6.744308 6.050283 4.915097 6.232698 3.937024 4.632796 5.064862 4.809465 8.173087 7.021938 4.479984 8.879166 8.367590 6.108334 5.588979 3.445652 6.948584 6.735098 2.165191 1.099533 7.045040 4.348886 8.820636 6.847703 3.259819 9.971193 9.163793 6.620253 5.762069 2.397235 3.663715 3.930358 7.966250 7.628853 1.801847 0.000000 0.2406963 0.1283302 0.0888148 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= 273 274 274 274 274 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14374 LenP2D= 44487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.08D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 271 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1510.30664142111 -1510.05500486806 0.251636553049 -1510.54655212672 -0.491547258662 -1510.60402127893 -0.057469152201 -1510.76555101259 -0.161529733668 -1510.77237641731 -0.006825404720 -1510.77374180433 -0.001365387016 -1510.77406499007 -0.000323185743 -1510.77409123907 -0.000026248996 -1510.77409349247 -0.000002253400 -1510.77399779066 0.000095701804 -1510.77399840726 -0.000000616591 -1510.77399826277 0.000000144488 -1510.77399848814 -0.000000225369 -1510.77399850087 -0.000000012737 -1510.77399850175 -0.000000000882 -1510.77399850193 -0.000000000173 -1510.77399850196 -0.000000000033 -1510.77399850193 0.000000000033 -1510.77399850 19 1.506121927334e+03 -7.970629949563e+03 2.739690670770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826042. IVT= 274992 IEndB= 274992 NGot= 2818572288 MDV= 1928067187 LenX= 1928067187 LenY= 1927982646 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.39582569e-01 -2.48264102e-02 2.16373215e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012810554 -0.027091170 -0.022641657 -0.026011974 -0.032162661 0.014093896 -0.014880050 0.023599410 -0.032017635 0.013378164 0.003464824 -0.014257053 0.000180974 0.007197824 0.009664644 -0.004608791 0.009416651 -0.006617441 0.000245017 -0.010400927 0.006587284 0.005777492 0.016531698 0.001175502 -0.009750219 0.002296551 -0.001883188 0.062003297 0.006884936 0.011161869 -0.018433143 -0.009636629 0.004077733 -0.015563903 -0.007524458 0.009341633 0.030158395 0.001238929 -0.016822929 0.019745428 0.012392922 -0.004293408 0.021694701 -0.004955705 0.005561037 -0.012843466 0.000993370 0.027095003 -0.005630293 0.022949096 -0.013301607 0.002513947 -0.022785201 0.012840828 -0.012235527 -0.000410090 -0.026088452 -0.008460835 0.000163459 -0.002078830 0.002764810 0.001290897 0.004962631 -0.003268801 0.000584180 -0.008169705 -0.015201224 0.003081062 -0.001417296 -0.013438515 -0.008470888 0.005966535 0.004394609 0.013224650 0.014176442 -0.004280085 0.001931092 -0.002709069 0.000800333 -0.004637619 0.001640766 -0.003335466 0.004086572 -0.002806913 -0.001440705 -0.005152362 0.002525735 0.003174843 -0.003409382 0.001889437 0.004530895 0.003924922 -0.001727765 0.005591589 -0.002122258 0.001723877 0.007274233 0.001387547 -0.000147268 -0.001067647 -0.000061248 0.006453591 0.006073136 -0.006829896 0.005194475 0.007883966 0.002644872 0.003651966 -0.003344626 -0.000172810 0.002074806 -0.001824570 0.000468936 -0.005896166 -0.006549267 0.001241463 -0.000567373 -0.003236340 0.004264001 0.004577915 0.000030176 0.000563441 0.007006151 0.062003297 0.012264116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1510.80758874225 -1510.80762816127 -0.000039419022 -1510.80762802905 0.000000132217 -1510.80762836134 -0.000000332292 -1510.80762845889 -0.000000097547 -1510.80762848090 -0.000000022007 -1510.80762848187 -0.000000000975 -1510.80762848197 -0.000000000100 -1510.80762848194 0.000000000030 -1510.80762848 9 1.504359077293e+03 -7.821173908339e+03 2.665857002548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826042. IVT= 274992 IEndB= 274992 NGot= 2818572288 MDV= 1928067187 LenX= 1928067187 LenY= 1927982646 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 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 -100.714589 -18.850745 -18.804449 -18.742945 -14.045452 -10.073917 -10.017367 -9.996568 -9.995826 -9.955518 -9.944065 -9.938892 -9.934744 -9.931157 -9.926081 -9.924335 -9.924222 -9.922898 -9.922635 -9.922253 -9.912013 -9.908135 -9.904901 -9.904479 -9.899517 -9.193110 -7.019840 -7.004678 -7.004514 -1.048233 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57.399388 57.396939 57.401128 57.388076 57.381905 57.381057 80.071351 105.847543 105.840947 105.844017 561.739109 1.504359077293D+03 PT8048.200S Tue Sep 5 18:11:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.050511 -0.304301 -0.219122 -0.142974 -0.506384 0.433662 0.449515 0.143254 -0.586753 0.232938 -0.565753 0.065811 0.357584 -0.430017 -0.429187 0.286342 -0.245150 -0.243766 -0.343630 -0.406906 -0.843193 -0.256395 -0.246090 0.326552 -0.753887 0.284573 0.253310 0.255108 0.249314 0.351281 0.239949 0.239435 0.292069 0.238870 0.224112 0.238593 0.246244 0.235443 0.232891 0.303448 0.292698 0.00000 -10.07392 -10.01737 -9.99657 -9.99583 -9.95552 -9.94406 -9.93889 -9.93474 -9.93116 -9.92608 -9.92433 -9.92422 -9.92290 -9.92263 -9.92225 -9.91201 -9.90813 -9.90490 -9.90448 -9.89952 -9.19311 -7.01984 -7.00468 -7.00451 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22.51609 22.54097 22.54709 22.55523 22.57757 22.58186 22.61619 22.63585 22.65895 22.66501 22.69252 22.69445 22.73742 22.74906 22.78046 22.78311 31.51675 41.48478 41.50065 41.56270 217.53296 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 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74385 1.22401 0.97430 1.01177 1.08993 0.92221 1.80341 1.77995 1.80366 0.22736 0.22941 0.22748 0.93058 0.63048 0.93259 0.97448 0.51268 0.97495 1.13234 0.85936 0.94068 0.91307 1.16947 1.02271 1.23940 0.40070 0.21909 0.47179 1.13251 0.85919 0.97108 0.86747 1.31535 1.03049 1.03409 0.44858 0.30933 0.29772 1.13257 0.85907 0.98541 0.85099 1.12876 1.22934 1.00896 0.27265 0.36023 0.31940 1.15914 0.83107 0.82113 0.77072 0.97189 1.08230 1.06740 0.12735 0.35062 0.31144 1.17434 0.81379 0.75407 0.45292 0.92641 0.87836 0.80913 -0.07517 -0.19515 0.06532 1.17436 0.81381 0.75601 0.45263 0.92395 0.87743 0.80528 -0.09399 -0.20883 0.06627 1.17432 0.81380 0.74529 0.52090 0.91330 0.87781 0.82361 -0.01498 -0.05613 0.14122 1.17437 0.81384 0.75142 0.62084 0.91412 0.90701 0.78896 0.14782 0.23333 0.20896 1.17442 0.81380 0.76312 0.36825 0.82960 0.84364 0.85754 -0.01736 -0.04034 0.09430 1.17431 0.81393 0.74865 0.56897 0.90844 0.91207 0.81599 0.16438 0.18628 0.24445 1.17449 0.81393 0.78366 0.27187 0.88242 0.80268 0.80977 0.11635 0.12642 0.10449 1.17438 0.81399 0.76089 0.36000 0.80352 0.85195 0.91619 -0.07472 0.12234 -0.04983 1.17439 0.81400 0.75432 0.55624 0.91938 0.89157 0.79923 0.07781 0.19707 0.22930 1.17438 0.81401 0.75310 0.55189 0.91014 0.89929 0.80495 0.06136 0.20787 0.23590 1.17436 0.81397 0.75069 0.39851 0.91443 0.81840 0.85585 -0.08164 0.14115 -0.05229 1.17441 0.81414 0.75513 0.53474 0.93539 0.87699 0.79159 0.08132 0.09030 0.18307 1.17442 0.81413 0.75603 0.53572 0.94303 0.87019 0.78730 0.13502 0.04026 0.17801 1.17436 0.81405 0.75350 0.54549 0.93600 0.80427 0.88391 0.05697 0.19280 0.17767 1.17440 0.81406 0.75361 0.53894 0.90985 0.81069 0.89051 0.08759 0.21145 0.19246 1.17418 0.81423 0.71927 0.75955 0.93469 0.90409 0.89367 0.27640 0.19391 0.18547 1.17441 0.81412 0.75433 0.54099 0.91052 0.80784 0.88717 -0.00597 0.21844 0.13402 1.17440 0.81416 0.75430 0.52360 0.93197 0.80515 0.87128 0.14503 0.17975 0.04835 1.17468 0.81403 0.81001 0.21563 0.88529 0.78219 0.75492 0.03484 0.08002 0.12515 1.17433 0.81412 0.72254 0.85334 0.91701 0.73533 0.98319 0.17784 0.08378 0.24260 0.50726 0.20288 0.51095 0.22279 0.51486 0.23280 0.51527 0.23691 0.48769 0.12900 0.51528 0.25024 0.51535 0.25089 0.50607 0.18501 0.51689 0.25495 0.51290 0.26260 0.50710 0.25213 0.51039 0.24376 0.51565 0.25554 0.51578 0.25600 0.50105 0.19733 0.50360 0.20951 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.006911 -0.368637 -0.265817 -0.147393 -0.493057 0.395987 0.433081 0.060850 -0.560668 0.313006 -0.537475 0.113914 0.321296 -0.413320 -0.412892 0.266576 -0.237077 -0.234101 -0.339028 -0.383557 -0.855465 -0.235871 -0.247993 0.323233 -0.704079 0.289862 0.266259 0.252342 0.247823 0.383308 0.234474 0.233760 0.308919 0.228165 0.224503 0.240768 0.245850 0.228816 0.228220 0.301615 0.286888 0.00000 2.71119406e-01 1.65568124e-01 1.37024222e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6891 0.4208 3.4828 3.5752 -123.2624 -167.7388 -151.0676 6.6958 -2.6187 -6.3989 24.0939 -20.3826 -3.7113 6.6958 -2.6187 -6.3989 102.7853 189.6811 -53.3687 28.2410 71.8340 -4.0187 -11.6467 28.4697 -26.8702 -12.0258 -8797.7948 -4965.0050 -922.0967 0.6290 123.8828 110.5148 511.4465 118.8078 521.5582 -2391.9357 -1840.5356 -900.3667 -11.3332 83.3433 -5.2728 0 -1510.8076285 8.639E-9 3.348E-5 17.9132147,-15.1539273,-2.7592875,4.9781606,-1.9469404,-4.7574081 C01 [X(C20H16Cl1N1O3)] 0.2711194 0.1655681 1.3702422 @ 0.000004831 0.000087127 -0.000005579 -0.000012483 0.000102688 0.000018081 -0.000022032 0.000031833 -0.000089293 -0.000010607 0.000042741 0.000012507 -0.000022151 -0.000049413 -0.000011076 -0.000020065 0.000073992 -0.000035404 -0.000001182 -0.000076684 0.000039713 -0.000031831 0.000024514 -0.000000796 0.000026343 -0.000027260 0.000004427 0.000043291 -0.000047018 0.000007374 0.000000093 0.000040117 -0.000016609 0.000034978 0.000022894 0.000099858 0.000031934 0.000027349 -0.000011252 0.000000614 -0.000002753 0.000007620 0.000007621 0.000013013 -0.000012203 -0.000030076 -0.000004577 -0.000010792 0.000006151 -0.000004177 -0.000000678 -0.000004453 0.000014050 -0.000009371 -0.000040611 0.000007218 -0.000033140 -0.000003363 0.000020391 -0.000007041 0.000023978 -0.000048206 0.000019651 0.000013670 -0.000007813 0.000018830 -0.000013560 -0.000011973 0.000008426 0.000041989 -0.000185260 -0.000019821 0.000005019 -0.000131486 -0.000005568 -0.000013461 0.000001199 -0.000010526 -0.000002497 -0.000001669 -0.000000008 -0.000002715 0.000004560 -0.000002890 0.000003000 0.000001529 -0.000002662 0.000009334 0.000015659 0.000000327 -0.000006135 0.000011924 -0.000010798 0.000000401 -0.000005527 0.000002434 -0.000001139 0.000001065 0.000012165 0.000005035 -0.000011967 0.000012182 -0.000003612 0.000014257 -0.000006213 -0.000000960 0.000007804 0.000012836 -0.000007208 0.000002447 0.000005055 0.000002052 -0.000004538 -0.000004479 -0.000000662 -0.000001275 0.000009248 -0.000015723 0.000031455 0.000005409 0.000006191 0.000021772 0.000010055 337.67189999999977 AuxInfo=1/0/N:21,23,17,18,22,20,14,15,19,9,11,25,16,6,7,8,13,10,24,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:41ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s2s8;s7s10;s3s5s8;s5;s6;s7;s13;s14;s15s17;s13;s16;s16;s19;s20s22;s2s4;s1s24;s9;s11;s14;s15;s5;s17;s18;s19;s20;s21;s21;s21;s22;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000160247 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H16ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.67189999999977 0 1 AuxInfo=1/0/N:21,23,17,18,22,20,14,15,19,9,11,25,16,6,7,8,13,10,24,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:41ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s2s8;s7s10;s3s5s8;s5;s6;s7;s13;s14;s15s17;s13;s16;s16;s19;s20s22;s2s4;s1s24;s9;s11;s14;s15;s5;s17;s18;s19;s20;s21;s21;s21;s22;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12168.inp" -scrdir="/scratch/" chk=000160247-Freq.chk nprocshared=12 mem=21GB #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 000160247 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000054 0.065306 0.016146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.558824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2140.1501493286 290 676 290 92 92 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67189999999977 AuxInfo=1/0/N:21,23,17,18,22,20,14,15,19,9,11,25,16,6,7,8,13,10,24,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:41ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s2s8;s7s10;s3s5s8;s5;s6;s7;s13;s14;s15s17;s13;s16;s16;s19;s20s22;s2s4;s1s24;s9;s11;s14;s15;s5;s17;s18;s19;s20;s21;s21;s21;s22;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.040035 0.000000 7.717380 4.263486 0.000000 3.098945 2.363032 5.841104 0.000000 5.993888 2.779630 2.349384 4.826639 0.000000 7.924242 4.271240 4.209650 5.064553 4.920104 0.000000 7.068327 3.767320 5.097031 4.199129 5.223872 1.448021 0.000000 6.368191 2.469950 2.415920 4.036856 2.473365 2.482123 2.884837 0.000000 7.586130 3.736001 2.790665 4.962589 3.685526 1.426880 2.476577 1.403045 0.000000 5.281315 1.445420 3.745885 2.867071 3.049798 2.825950 2.445736 1.439064 2.423301 0.000000 5.690794 2.451514 4.883456 2.981093 4.421969 2.476085 1.430453 2.481521 2.825378 1.390514 0.000000 6.638464 3.036077 1.270659 4.823778 1.392689 3.821134 4.397968 1.517462 2.471982 2.650835 3.913881 0.000000 6.594091 4.004010 2.977498 5.953592 1.426674 6.264014 6.643088 3.851315 4.958511 4.462908 5.837995 2.534089 0.000000 9.301735 5.705893 5.087651 6.365028 6.166864 1.434740 2.484885 3.796400 2.502392 4.260536 3.783293 4.968987 7.440615 0.000000 7.827095 4.956778 6.487627 4.973659 6.637057 2.485826 1.433157 4.317707 3.782301 3.767691 2.505292 5.829394 8.058135 2.845806 0.000000 6.407568 4.416446 4.376547 6.386234 2.443807 7.282672 7.472127 4.877055 6.077281 5.185890 6.507582 3.771442 1.432908 8.522283 8.835734 0.000000 9.855389 6.516580 6.448728 6.869090 7.365113 2.457969 2.848046 4.940063 3.771989 5.101276 4.278068 6.236915 8.689599 1.396092 2.456520 9.701044 0.000000 9.186817 6.199271 7.052073 6.263509 7.567026 2.847532 2.455389 5.149969 4.274092 4.900966 3.774383 6.600241 8.961552 2.453657 1.396880 9.840164 1.432737 0.000000 7.680541 5.170224 2.886879 6.934899 2.494994 6.835935 7.440021 4.557127 5.435445 5.436647 6.804307 3.055678 1.421151 7.862635 8.872607 2.474380 9.193571 9.644338 0.000000 7.354800 5.792763 5.342147 7.651610 3.732096 8.601793 8.859776 6.197319 7.341621 6.581359 7.914547 4.966452 2.444887 9.795078 10.233992 1.413528 11.014337 11.212433 2.820358 0.000000 5.628264 3.881498 5.159112 5.874460 2.884413 7.216432 7.136603 4.940405 6.214421 4.858556 6.030608 4.242859 2.576505 8.531824 8.395760 1.520051 9.571029 9.509155 3.876251 2.542697 0.000000 8.475591 6.381511 4.234172 8.111974 3.772386 8.233972 8.834329 5.955876 6.830071 6.780689 8.158565 4.460871 2.450619 9.236209 10.265976 2.844882 10.576987 11.043696 1.410354 2.437104 4.364534 0.000000 8.336386 6.653406 5.303026 8.436221 4.263245 9.033671 9.476708 6.665297 7.679677 7.280385 8.654967 5.260013 2.837321 10.127354 10.891121 2.468295 11.423313 11.770790 2.451677 1.413213 3.854028 1.411905 0.000000 2.806358 1.430692 5.306445 1.233830 3.892009 5.147809 4.421066 3.622577 4.791181 2.490220 3.050727 4.174725 4.944666 6.547341 5.401249 5.238905 7.210489 6.714475 6.045897 6.511546 4.650718 7.171386 7.381087 0.000000 1.855220 2.367312 6.008224 2.487551 4.172740 6.530571 5.859823 4.710180 6.014694 3.745818 4.457572 4.878596 4.856403 7.953449 6.847354 4.770332 8.669697 8.179639 6.021579 5.877244 4.034125 6.921774 6.867378 1.522520 0.000000 8.442512 4.602918 2.388768 5.903437 3.919776 2.194721 3.476462 2.136860 1.095505 3.409116 3.920512 2.586730 4.993370 2.753811 4.675486 6.231180 4.142750 4.933587 5.200275 7.378056 6.597128 6.546450 7.529392 5.687489 6.820665 0.000000 5.170390 2.673902 5.853559 2.635812 5.105663 3.469165 2.187459 3.468223 3.918625 2.158646 1.093468 4.805891 6.475543 4.667280 2.743315 6.973204 4.926217 4.132769 7.544950 8.377102 6.301938 8.853508 9.230083 2.862040 4.206572 5.013558 0.000000 10.025399 6.317804 4.891222 7.132168 6.323433 2.186721 3.474464 4.132136 2.732156 4.895617 4.659276 5.039255 7.479430 1.095976 3.941776 8.648360 2.169149 3.452105 7.718315 9.839156 8.828588 9.045708 10.031327 7.239961 8.592283 2.526964 5.619128 0.000000 7.472095 5.080433 7.255616 4.791412 7.119832 3.476474 2.187796 4.958820 4.660745 4.121854 2.738610 6.471310 8.540730 3.941799 1.096004 9.192303 3.453803 2.169106 9.463138 10.604461 8.598938 10.837197 11.363412 5.310864 6.699921 5.628251 2.520538 5.037765 0.000000 5.219555 1.995424 3.219315 4.200803 1.024422 4.917721 4.938416 2.542456 3.885412 2.606855 3.932119 2.051556 2.097068 6.263023 6.292132 2.581308 7.339973 7.351395 3.381800 3.983461 2.444503 4.541148 4.789844 3.149642 3.366679 4.366040 4.451890 6.584852 6.637575 0.000000 10.934580 7.596093 7.216768 7.927914 8.311075 3.452765 3.943066 5.915814 4.663466 6.171873 5.373170 7.132909 9.595940 2.164866 3.440606 10.645814 1.095130 2.190193 10.014446 11.930115 10.568937 11.378628 12.277093 8.294586 9.757414 4.853552 6.003605 2.503912 4.348934 8.345407 0.000000 9.862418 7.116048 8.146219 6.994489 8.623543 3.942778 3.449870 6.222011 5.369412 5.881078 4.665676 7.684897 10.025136 3.438201 2.164347 10.867786 2.189859 1.095339 10.732104 12.249740 10.471194 12.131181 12.839865 7.530283 8.986006 6.011470 4.842857 4.348181 2.501445 8.363534 2.510353 0.000000 8.068817 5.313080 2.170978 6.943562 2.725915 6.342883 7.101591 4.250669 4.921045 5.323769 6.636192 2.753094 2.171204 7.255220 8.523196 3.455596 8.617427 9.182399 1.090630 3.910813 4.744989 2.183236 3.444933 6.201347 6.412569 4.533695 7.473381 7.014119 9.201214 3.726473 9.379520 10.276431 0.000000 7.520441 6.365324 6.377988 8.182505 4.606022 9.426442 9.579688 7.039176 8.224411 7.277190 8.560627 5.908715 3.436519 10.651997 10.914251 2.165092 11.826743 11.945482 3.916936 1.096605 2.725354 3.431124 2.175776 7.000366 6.181844 8.327755 8.923317 10.748685 11.208914 4.678123 12.763732 12.956603 5.007341 0.000000 4.520644 3.212172 5.280706 4.958240 2.939349 7.013717 6.768700 4.745820 6.106060 4.410759 5.536865 4.242029 2.953584 8.396532 7.988489 2.195918 9.368353 9.185879 4.290949 3.266982 1.108527 4.911529 4.510210 3.729593 2.955070 6.623458 5.681725 8.794319 8.097666 2.260800 10.407916 10.119483 5.059075 3.459813 0.000000 6.026874 3.690442 5.017731 5.885363 2.845350 6.627206 6.546988 4.542656 5.711959 4.459591 5.530149 4.040116 2.889294 7.897432 7.761872 2.191082 8.893247 8.831795 4.228594 3.303311 1.107561 4.883136 4.523925 4.692222 4.350318 6.125587 5.836321 8.213485 7.986069 2.318570 9.872432 9.775868 4.970597 3.532121 1.786130 0.000000 6.027912 4.835167 6.205861 6.707559 3.969619 8.258724 8.125488 6.026515 7.287933 5.880175 6.989162 5.332384 3.481954 9.568397 9.338405 2.168271 10.578652 10.473564 4.641064 2.623874 1.102347 4.851095 4.035249 5.474350 4.644352 7.665945 7.170573 9.873674 9.480382 3.539113 11.576504 11.408439 5.602633 2.340124 1.775011 1.780944 0.000000 9.381871 7.291581 4.658864 8.928323 4.657233 8.813440 9.528965 6.649183 7.389486 7.587673 8.950690 5.132344 3.438734 9.713784 10.958746 3.940376 11.084344 11.653320 2.166771 3.434078 5.459983 1.095523 2.179682 8.059147 7.868356 6.972434 9.699436 9.417762 11.589705 5.502673 11.824477 12.747487 2.507224 4.341806 5.989598 5.956248 5.925940 0.000000 9.153485 7.710503 6.315889 9.446688 5.358259 10.113676 10.571076 7.756533 8.750972 8.371008 9.744875 6.339413 3.932481 11.185730 11.985140 3.455767 12.492010 12.858905 3.445815 2.179902 4.722103 2.183400 1.095174 8.387461 7.779853 8.560959 10.304188 11.055610 12.454187 5.864680 13.330751 13.929141 4.354670 2.506368 5.394071 5.423838 4.706581 2.520948 0.000000 2.420876 2.736094 5.598828 3.101070 3.773240 6.818913 6.356976 4.744514 6.099885 4.074356 5.022084 4.587190 4.220462 8.234215 7.469819 4.153890 9.082478 8.742554 5.263992 5.146262 3.705352 6.070992 6.027451 2.160121 1.101894 6.769513 4.968107 8.756917 7.448367 3.154701 10.151501 9.614885 5.694140 5.509446 2.662303 4.249337 4.336827 6.980573 6.910163 0.000000 2.427531 2.519961 6.263571 3.244905 4.193426 6.744308 6.050283 4.915097 6.232698 3.937025 4.632797 5.064862 4.809465 8.173087 7.021939 4.479984 8.879166 8.367591 6.108334 5.588979 3.445653 6.948584 6.735098 2.165192 1.099533 7.045041 4.348887 8.820636 6.847704 3.259819 9.971193 9.163794 6.620254 5.762069 2.397236 3.663715 3.930358 7.966250 7.628853 1.801847 0.000000 C20H16ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67189999999977 AuxInfo=1/0/N:21,23,17,18,22,20,14,15,19,9,11,25,16,6,7,8,13,10,24,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:41ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s2s8;s7s10;s3s5s8;s5;s6;s7;s13;s14;s15s17;s13;s16;s16;s19;s20s22;s2s4;s1s24;s9;s11;s14;s15;s5;s17;s18;s19;s20;s21;s21;s21;s22;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2406962 0.1283302 0.0888148 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= 17391 NPrTT= 88982 LenC2= 14374 LenP2D= 44487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.08D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 271 271 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1510.35631656212 -1509.51898074976 0.837335812358 -1510.23457557989 -0.715594830127 -1510.48062878200 -0.246053202106 -1510.78370244995 -0.303073667951 -1510.79546562131 -0.011763171366 -1510.80537554679 -0.009909925475 -1510.80739810169 -0.002022554898 -1510.80754873282 -0.000150631131 -1510.80758939948 -0.000040666664 -1510.80760258473 -0.000013185245 -1510.80754315410 0.000059430626 -1510.80753918266 0.000003971439 -1510.80754420207 -0.000005019403 -1510.80754413000 0.000000072065 -1510.80754429285 -0.000000162848 -1510.80754431312 -0.000000020266 -1510.80754431392 -0.000000000801 -1510.80754431407 -0.000000000155 -1510.80754431401 0.000000000066 -1510.80754431 20 1.504359666301e+03 -7.821175316696e+03 2.665857956752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902827678. IVT= 276628 IEndB= 276628 NGot= 2818572288 MDV= 1928065551 LenX= 1928065551 LenY= 1927981010 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563388. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.09D+03 1.57D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.37D+02 2.37D+00. 123 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.05D+00 1.54D-01. 123 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.91D-04 2.33D-03. 98 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.27D-07 2.45D-05. 20 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.34D-11 3.27D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.15D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 613 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.190 7.737 250.810 -2.564 31.006 136.681 749.786 16.283 496.304 8.375 97.605 259.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4287.200S Tue Sep 5 18:17:52 2017 -100.71459 -18.85074 -18.80444 -18.74294 -14.04545 -10.07390 -10.01735 -9.99656 -9.99582 -9.95552 -9.94405 -9.93887 -9.93473 -9.93114 -9.92606 -9.92433 -9.92421 -9.92288 -9.92262 -9.92224 -9.91201 -9.90813 -9.90490 -9.90448 -9.89951 -9.19311 -7.01984 -7.00468 -7.00451 -1.04823 -0.98201 -0.95724 -0.86759 -0.81828 -0.80420 -0.77825 -0.76909 -0.72581 -0.71234 -0.70789 -0.69282 -0.67441 -0.66626 -0.63368 -0.60776 -0.60171 -0.57309 -0.55970 -0.54597 -0.54088 -0.52313 -0.49902 -0.49157 -0.48664 -0.47147 -0.46747 -0.44628 -0.43996 -0.43289 -0.42291 -0.41329 -0.41106 -0.40593 -0.39858 -0.39635 -0.39259 -0.38952 -0.38222 -0.37793 -0.37534 -0.37090 -0.36415 -0.35987 -0.35560 -0.35032 -0.32962 -0.32508 -0.31740 -0.31431 -0.30935 -0.30509 -0.29589 -0.27864 -0.27621 -0.27498 -0.26960 -0.26831 -0.23892 -0.22363 -0.21695 -0.20987 -0.19807 -0.09748 -0.09298 -0.07096 -0.05295 -0.04013 -0.03660 -0.02700 -0.00453 0.03717 0.04502 0.05375 0.08080 0.08912 0.09432 0.09640 0.10210 0.10316 0.10893 0.11604 0.11940 0.12082 0.12606 0.13512 0.13844 0.14114 0.14811 0.15035 0.15425 0.16470 0.16801 0.17328 0.18016 0.18876 0.19319 0.19883 0.21039 0.21654 0.21906 0.22221 0.23086 0.23463 0.24313 0.24784 0.25178 0.25521 0.26349 0.26907 0.27622 0.27913 0.28332 0.28487 0.29178 0.29942 0.30634 0.31014 0.31364 0.32230 0.32995 0.33502 0.34252 0.34520 0.34770 0.35156 0.35386 0.35684 0.36163 0.36516 0.36867 0.37422 0.37621 0.38135 0.38214 0.38387 0.39517 0.39847 0.40214 0.40379 0.40831 0.41444 0.41966 0.42337 0.42436 0.42802 0.44017 0.44186 0.44491 0.45627 0.47144 0.47837 0.48797 0.49435 0.50291 0.51497 0.52508 0.52726 0.53728 0.54554 0.55451 0.56502 0.57405 0.59345 0.60386 0.60592 0.61103 0.61871 0.62051 0.62204 0.62671 0.63735 0.65433 0.67458 0.69927 0.70309 0.70540 0.71566 0.72080 0.74213 0.74823 0.76718 0.77614 0.78297 0.78780 0.81859 0.84331 0.84769 0.86357 0.87247 0.89288 0.89948 0.91543 0.91764 0.92626 0.93845 0.95009 0.96733 0.97015 0.98710 0.99626 1.00802 1.01416 1.02736 1.03292 1.04641 1.06779 1.07322 1.09042 1.10761 1.12237 1.13199 1.14539 1.15983 1.16613 1.17424 1.19369 1.21605 1.23570 1.25204 1.28000 1.30934 1.32200 1.36355 1.40165 1.41293 1.42646 1.45203 1.48546 1.63046 1.70484 1.73431 5.87739 5.88716 5.89750 8.65717 22.25096 22.31423 22.33324 22.44165 22.51610 22.54097 22.54709 22.55525 22.57758 22.58187 22.61621 22.63586 22.65895 22.66502 22.69254 22.69445 22.73744 22.74908 22.78046 22.78312 31.51675 41.48479 41.50065 41.56271 217.53296 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.006901 -0.368714 -0.265859 -0.147506 -0.493042 0.396104 0.433186 0.061065 -0.560797 0.312918 -0.537553 0.113925 0.321085 -0.413353 -0.412997 0.266861 -0.237157 -0.234093 -0.339159 -0.383536 -0.855460 -0.235863 -0.247990 0.323445 -0.703970 0.289955 0.266261 0.252353 0.247853 0.383299 0.234493 0.233742 0.308912 0.228166 0.224477 0.240752 0.245842 0.228802 0.228228 0.301567 0.286857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N C C C C C C C C C C C C C C C C C C C C 0.006901 -0.368714 -0.265859 -0.147506 -0.109743 0.396104 0.433186 0.061065 -0.270843 0.312918 -0.271292 0.113925 0.321085 -0.160999 -0.165144 0.266861 -0.002664 -0.000350 -0.030247 -0.155370 -0.144389 -0.007061 -0.019762 0.323445 -0.115545 0.00000 -2.29628250e-01 1.89331493e-01 1.37466914e+00 4.25190370e+02 7.73695778e+00 2.50809734e+02 -2.56449208e+00 3.10058281e+01 1.36680637e+02 -6.6635 -5.0456 -3.1406 -0.0020 -0.0014 0.0010 14.1743 25.4526 33.4536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1327 25.4353 33.4033 39.3932 55.0804 61.3930 69.8800 82.1331 100.2841 141.5935 153.4178 168.5348 179.5202 194.3709 211.4411 240.4921 245.5540 286.9986 298.1038 308.0016 326.2067 363.8153 415.9889 424.5117 444.5287 469.7864 480.7435 502.9227 519.8646 533.3463 546.8363 550.6245 571.6037 605.0402 616.9297 634.8778 678.4530 689.7283 701.2090 727.7069 739.6885 749.4328 761.8503 766.2899 769.0318 780.8387 793.7692 831.5996 853.5192 862.9037 875.3627 879.4633 905.6448 909.3276 917.4463 947.3743 953.5480 975.8689 979.9715 994.2420 997.3763 1020.4794 1025.1011 1040.5201 1046.6054 1049.4306 1107.8294 1138.3134 1143.9056 1155.4252 1174.5222 1175.5574 1196.5507 1203.0223 1236.7353 1256.3216 1274.3339 1277.2763 1278.5504 1298.1596 1324.0449 1375.2474 1395.3340 1402.4687 1421.2702 1426.8198 1437.2268 1438.5515 1451.9493 1462.4297 1477.4109 1484.9914 1506.3210 1523.3385 1569.7516 1589.6091 1596.0317 1610.8808 1618.1958 1640.8512 1709.1008 2963.2322 3032.8114 3050.9288 3088.6348 3122.0300 3127.8685 3131.6192 3133.9836 3138.2287 3148.1081 3149.4224 3161.4714 3166.3959 3167.3099 3198.9919 3487.7981 6.1319 7.1152 6.2836 6.5780 6.2225 3.3028 5.1891 5.2801 4.9446 5.7248 4.0812 1.1551 4.6479 4.7778 7.4325 6.6813 4.6282 5.4656 4.4784 7.4797 5.1433 6.8452 3.4722 3.8564 2.9841 7.4231 2.6208 6.1929 3.4724 3.7722 3.5733 5.9235 5.8825 6.7713 6.6802 6.1376 6.1438 5.0125 1.4298 2.5875 5.6511 3.9648 2.3699 1.8517 1.4922 2.5437 4.8873 5.1963 3.3240 1.9887 3.4654 1.3618 3.5279 2.0289 1.8027 1.5550 1.3763 1.4446 1.5787 1.3160 1.3545 3.1251 3.6149 1.5706 3.6043 2.2826 2.1770 1.6295 1.8859 1.1186 1.0911 1.0778 2.1476 2.1601 1.5000 3.3114 2.1863 1.7693 1.3635 1.6995 2.2405 5.9270 1.2741 5.3707 1.1044 3.3120 3.3326 2.2408 2.8727 1.8388 1.0494 1.5202 3.9909 2.1444 6.3295 8.0265 5.3813 4.5068 4.8209 6.4696 11.3190 1.0390 1.0963 1.0577 1.0960 1.0874 1.0858 1.1066 1.0892 1.0901 1.0927 1.0944 1.0986 1.0971 1.0961 1.0947 1.0771 0.0007 0.0027 0.0041 0.0060 0.0111 0.0073 0.0149 0.0210 0.0293 0.0676 0.0566 0.0193 0.0883 0.1063 0.1958 0.2277 0.1644 0.2652 0.2345 0.4181 0.3225 0.5338 0.3540 0.4095 0.3474 0.9652 0.3569 0.9229 0.5529 0.6322 0.6296 1.0581 1.1324 1.4605 1.4980 1.4576 1.6662 1.4050 0.4142 0.8073 1.8217 1.3120 0.8104 0.6406 0.5200 0.9138 1.8143 2.1173 1.4267 0.8725 1.5645 0.6206 1.7048 0.9885 0.8940 0.8223 0.7373 0.8106 0.8932 0.7665 0.7939 1.9174 2.2381 1.0019 2.3262 1.4811 1.5742 1.2440 1.4540 0.8799 0.8868 0.8776 1.8116 1.8420 1.3518 3.0794 2.0918 1.7007 1.3132 1.6875 2.3142 6.6046 1.4615 6.2239 1.3144 3.9726 4.0559 2.7322 3.5681 2.3170 1.3495 1.9751 5.3353 2.9320 9.1893 11.9497 8.0765 6.8904 7.4377 10.2628 19.4802 5.3750 5.9413 5.8005 6.1599 6.2448 6.2591 6.3944 6.3031 6.3255 6.3803 6.3955 6.4696 6.4806 6.4788 6.6005 7.7196 1.0843 1.4413 0.1999 1.5476 3.3362 4.4959 2.3081 3.8604 0.2629 0.1029 0.9062 0.6390 0.6322 2.4584 3.6987 1.0261 1.3188 3.0107 7.6252 4.6975 0.1163 3.8227 0.6325 0.6989 8.2121 5.3733 18.2508 22.0928 2.0056 2.4522 3.2787 5.2956 7.8023 3.3907 1.2485 8.7744 22.9065 26.2768 58.8903 0.5702 11.8342 2.0258 19.7294 59.7285 114.2671 2.5781 4.9291 10.6815 26.1317 5.0044 61.9245 9.7196 8.3298 37.3387 8.3356 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