Gaussian 09 GINC-KIMIK2157 CBGUSER 000111724 EM64L-G09RevD.01 9-Aug-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 241.60789999999986 0 1 AuxInfo=1/0/N:14,10,12,9,8,11,13,15,1,7,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:23ClSO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;s2;s2;;;s2;s2;s8;s8;s9;s10;s1s11s12;s7;s5s6s11;s9;s10;s7;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10773.inp" -scrdir="/scratch/" chk=000111724.chk nprocshared=12 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 000111724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 (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 1 2 2 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 13 3 4 7 8 15 23 15 14 18 9 10 11 16 12 17 13 15 13 19 20 21 22 1.7271 1.4574 1.4568 1.7091 1.746 1.36 0.981 1.2333 1.4698 1.0275 1.3949 1.3948 1.3949 1.0874 1.3949 1.0863 1.3947 1.4579 1.3949 1.087 1.0925 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 15 2 2 14 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 7 7 7 20 20 21 5 5 6 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 4 7 8 7 8 8 23 14 18 18 9 10 10 11 16 16 12 17 17 13 15 15 13 19 19 11 12 12 20 21 22 21 22 22 6 11 11 119.2982 108.633 108.776 108.6152 107.7699 102.4454 111.8627 119.8779 118.3955 115.871 120.0455 119.9501 120.0044 119.9931 120.3277 119.6791 119.9966 121.2835 118.7183 120.0037 118.0663 121.93 120.0008 119.09 120.9092 121.459 118.5395 120.0014 111.546 110.0827 108.7514 110.0603 107.9393 108.3726 122.3701 112.3465 125.2834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 7 7 23 23 2 2 2 18 18 18 2 2 10 10 2 2 9 9 8 8 16 16 8 8 17 17 9 9 15 15 9 9 13 13 10 10 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 15 15 14 14 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 14 18 14 18 14 18 9 10 9 10 9 10 6 11 20 21 22 20 21 22 11 16 11 16 12 17 12 17 13 15 13 15 13 19 13 19 1 12 1 12 5 6 5 6 1 11 1 11 -54.9753 153.0624 173.8387 21.8765 60.0021 -91.9602 24.8889 -155.1224 155.5594 -24.4519 -89.9843 90.0044 0.0217 -179.9361 35.2853 -87.1948 154.2159 -172.0732 65.4467 -53.1426 179.9928 -0.0638 0.0041 179.9474 -179.9813 -0.4471 0.0074 179.5417 -0.0099 179.9449 -179.9536 0.0012 -0.0132 179.8998 -179.5593 0.3537 179.9563 0.0041 0.0033 -179.9489 59.993 -119.9633 -120.0532 59.9905 -179.9461 0.0074 0.1425 -179.9039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5852 LenP2D= 19082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.28D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00148 0.00201 0.00278 0.01580 0.01758 0.01899 0.02109 0.02150 0.02157 0.02167 0.02208 0.02252 0.02303 0.03359 0.05781 0.07165 0.07741 0.08226 0.08967 0.11112 0.12481 0.12766 0.14471 0.15590 0.15758 0.15875 0.16018 0.16561 0.17782 0.18795 0.20363 0.22204 0.23191 0.23945 0.24488 0.24874 0.25008 0.26804 0.27413 0.31506 0.31657 0.34196 0.34633 0.34901 0.35110 0.35171 0.35370 0.36996 0.38813 0.41403 0.42925 0.43404 0.45807 0.46133 0.46331 0.47916 0.50636 0.51496 0.55820 0.68189 0.89068 0.91296 RFO step: Lambda=-4.11270343D-08. 1 2 0.00086231 0.00000030 0.00000021 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 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 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 3.41534 3.08465 3.07732 3.54491 3.55874 2.65800 1.87908 2.36084 2.80970 1.96423 2.63642 2.65523 2.69177 2.06678 2.66025 2.06754 2.69006 2.82631 2.67273 2.06589 2.08375 2.08773 2.09243 2.14267 1.94105 1.86455 1.81753 1.89610 1.76606 1.89760 1.97440 1.79892 1.97679 2.06471 2.06272 2.15523 2.08242 2.11274 2.08779 2.05255 2.11129 2.11922 2.05565 2.07000 2.15749 2.09867 2.10191 2.08261 2.14251 2.01893 2.12174 1.91087 1.86172 1.99712 1.88245 1.90100 1.90732 2.12059 1.93464 2.22795 -0.36151 1.77973 -2.70274 -0.56150 1.61360 -2.52835 0.21971 -2.88826 2.56416 -0.54381 -1.81249 1.36272 0.02010 -3.11827 -1.19395 3.05674 0.94544 3.05028 1.01779 -1.09352 -3.11853 -0.00056 -0.01247 3.10550 3.11930 -0.00579 0.01320 -3.11189 0.00070 3.13248 -3.11761 0.01417 -0.00227 3.13888 3.12274 -0.01929 -3.13009 0.00977 0.02185 -3.12148 0.10830 -3.02982 -3.04372 0.10134 3.13092 -0.00905 -0.01023 3.13298 -0.00003 0.00006 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00010 0.00005 -0.00007 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00007 -0.00001 0.00000 0.00001 0.00002 -0.00006 0.00003 0.00000 -0.00001 0.00001 0.00004 0.00007 0.00028 -0.00013 -0.00045 0.00014 0.00011 -0.00004 0.00019 -0.00040 0.00009 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00003 -0.00001 0.00006 -0.00005 -0.00002 -0.00001 0.00008 0.00009 -0.00001 -0.00007 -0.00010 -0.00007 0.00006 0.00001 0.00084 0.00080 0.00090 0.00086 0.00085 0.00081 -0.00003 0.00001 0.00006 0.00009 -0.00034 -0.00030 -0.00004 0.00000 -0.00058 -0.00061 -0.00060 -0.00026 -0.00029 -0.00029 -0.00003 -0.00001 -0.00006 -0.00005 -0.00006 -0.00001 -0.00003 0.00003 0.00007 0.00006 0.00006 0.00004 0.00011 0.00007 0.00006 0.00001 -0.00010 0.00001 -0.00009 0.00002 -0.00013 -0.00009 -0.00014 -0.00010 0.00000 -0.00011 0.00004 -0.00006 -0.00006 0.00004 0.00002 0.00010 -0.00005 0.00001 0.00000 0.00002 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00008 -0.00001 0.00002 0.00006 0.00009 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00004 -0.00006 0.00008 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00008 0.00008 -0.00012 0.00004 -0.00011 0.00005 -0.00027 -0.00028 -0.00027 -0.00027 -0.00027 -0.00028 -0.00003 -0.00004 0.00015 0.00021 0.00021 -0.00001 0.00005 0.00005 0.00009 -0.00004 0.00009 -0.00004 0.00000 -0.00004 -0.00001 -0.00004 -0.00009 -0.00001 0.00004 0.00012 -0.00008 0.00007 -0.00004 0.00010 -0.00009 0.00000 -0.00017 -0.00008 -0.00081 -0.00082 -0.00073 -0.00074 0.00017 0.00008 0.00003 -0.00006 -0.00014 0.00014 0.00007 0.00003 -0.00004 0.00001 -0.00004 0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00009 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00004 0.00001 -0.00002 0.00003 0.00003 0.00007 0.00031 -0.00014 -0.00042 0.00015 0.00003 -0.00005 0.00021 -0.00034 0.00019 0.00002 0.00000 -0.00002 0.00005 0.00001 -0.00006 -0.00001 0.00005 -0.00005 -0.00003 0.00005 -0.00002 0.00005 -0.00004 -0.00001 0.00010 -0.00006 -0.00004 -0.00004 0.00002 0.00018 -0.00002 -0.00004 -0.00011 -0.00011 0.00009 0.00002 0.00076 0.00088 0.00078 0.00090 0.00074 0.00086 -0.00030 -0.00027 -0.00021 -0.00018 -0.00061 -0.00058 -0.00007 -0.00004 -0.00043 -0.00040 -0.00039 -0.00027 -0.00024 -0.00023 0.00006 -0.00006 0.00003 -0.00009 -0.00007 -0.00004 -0.00004 -0.00001 -0.00001 0.00005 0.00010 0.00016 0.00004 0.00013 0.00001 0.00011 -0.00019 0.00002 -0.00026 -0.00005 -0.00094 -0.00091 -0.00087 -0.00084 0.00016 -0.00003 0.00007 -0.00012 3.41521 3.08479 3.07739 3.54495 3.55870 2.65801 1.87904 2.36088 2.80965 1.96425 2.63640 2.65523 2.69186 2.06677 2.66025 2.06755 2.69010 2.82624 2.67277 2.06590 2.08373 2.08776 2.09246 2.14274 1.94136 1.86442 1.81711 1.89625 1.76610 1.89755 1.97461 1.79858 1.97697 2.06472 2.06272 2.15521 2.08246 2.11274 2.08773 2.05255 2.11134 2.11917 2.05562 2.07005 2.15748 2.09872 2.10186 2.08260 2.14261 2.01888 2.12170 1.91083 1.86175 1.99729 1.88243 1.90096 1.90722 2.12048 1.93473 2.22797 -0.36075 1.78061 -2.70196 -0.56061 1.61434 -2.52749 0.21941 -2.88853 2.56396 -0.54398 -1.81310 1.36215 0.02003 -3.11831 -1.19438 3.05634 0.94505 3.05001 1.01755 -1.09375 -3.11847 -0.00062 -0.01244 3.10541 3.11923 -0.00583 0.01317 -3.11190 0.00069 3.13253 -3.11751 0.01434 -0.00224 3.13901 3.12275 -0.01919 -3.13028 0.00978 0.02159 -3.12153 0.10736 -3.03074 -3.04459 0.10050 3.13109 -0.00908 -0.01016 3.13286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.003104 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.599769e-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 1 2 2 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 13 3 4 7 8 15 23 15 14 18 9 10 11 16 12 17 13 15 13 19 20 21 22 1.8073 1.6323 1.6284 1.8759 1.8832 1.4066 0.9944 1.2493 1.4868 1.0394 1.3951 1.4051 1.4244 1.0937 1.4077 1.0941 1.4235 1.4956 1.4143 1.0932 1.1027 1.1048 1.1073 -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 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 3 3 3 4 4 7 15 2 2 14 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 7 7 7 20 20 21 5 5 6 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 4 7 8 7 8 8 23 14 18 18 9 10 10 11 16 16 12 17 17 13 15 15 13 19 19 11 12 12 20 21 22 21 22 22 6 11 11 122.766 111.2141 106.8309 104.137 108.6385 101.188 108.7244 113.1249 103.0706 113.2614 118.2991 118.185 123.4858 119.3137 121.0509 119.6217 117.6027 120.968 121.4224 117.78 118.6023 123.6152 120.2448 120.4303 119.3249 122.7565 115.6764 121.567 109.4849 106.669 114.4264 107.8562 108.9195 109.2816 121.5007 110.8467 127.6523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 4 4 7 7 23 23 2 2 2 18 18 18 2 2 10 10 2 2 9 9 8 8 16 16 8 8 17 17 9 9 15 15 9 9 13 13 10 10 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 15 15 14 14 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 14 18 14 18 14 18 9 10 9 10 9 10 6 11 20 21 22 20 21 22 11 16 11 16 12 17 12 17 13 15 13 15 13 19 13 19 1 12 1 12 5 6 5 6 1 11 1 -20.7129 101.9708 -154.8555 -32.1719 92.4524 -144.8639 12.5884 -165.4853 146.9158 -31.1579 -103.848 78.0784 1.1515 -178.6639 -68.4082 175.1385 54.1697 174.7683 58.315 -62.6539 -178.6785 -0.0323 -0.7143 177.9319 178.7228 -0.3319 0.7564 -178.2982 0.0401 179.4779 -178.6257 0.8121 -0.1302 179.8445 178.9199 -1.1054 -179.341 0.5596 1.2517 -178.8477 6.2051 -173.5961 -174.3922 5.8066 179.3888 -0.5185 -0.5862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.60789999999986 AuxInfo=1/0/N:14,10,12,9,8,11,13,15,1,7,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:23ClSO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;s2;s2;;;s2;s2;s8;s8;s9;s10;s1s11s12;s7;s5s6s11;s9;s10;s7;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.262413 0.000000 6.880095 1.457383 0.000000 6.840163 1.456823 2.514805 0.000000 4.027355 5.430019 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-0.15597 -0.01116 -1.02277 -0.66454 0.56321 -0.70853 -0.40204 -0.00970 -0.03077 0.27624 -0.92342 0.23878 -0.26772 -0.02592 0.04296 -0.00866 -0.05715 0.02356 0.01288 -0.21609 0.03581 -0.36749 -0.00008 -0.00739 -0.02181 -0.02133 0.01064 -0.00294 -0.03587 -0.06444 -0.04751 0.05206 0.03037 -0.06854 0.04677 0.03129 -0.02996 -0.02698 -0.00274 -0.01491 -0.00736 0.00114 0.00583 -0.00729 -0.01390 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97477 1.00920 1.09489 0.91918 1.78486 1.80201 1.80157 0.22811 0.22675 0.22723 0.70324 0.92105 0.91036 0.55322 0.89246 0.92415 0.74089 1.22759 0.97479 1.00661 1.14828 0.40693 1.80012 1.80062 1.79826 0.20806 0.20689 0.20883 0.75488 0.76455 0.72462 0.42790 0.22471 0.42564 1.13256 0.85902 0.96010 1.01881 1.24713 1.06096 1.09222 0.46167 0.34030 0.36251 1.13255 0.85903 0.95890 1.02201 1.17637 1.02569 1.20146 0.41437 0.32459 0.44391 1.13230 0.85944 0.95271 0.86872 1.20696 1.05437 1.21348 0.42598 0.24541 0.43566 1.13253 0.85914 0.97878 0.85334 1.06845 1.25356 1.05821 0.25691 0.43135 0.30453 1.15922 0.83119 0.81244 0.77734 1.15182 1.01097 0.93129 0.44511 0.25361 0.20396 1.17422 0.81387 0.74762 0.52856 0.87754 0.94105 0.85621 -0.05999 0.03790 0.21951 1.17434 0.81389 0.75391 0.56080 0.90738 0.95748 0.76804 -0.04248 0.23142 0.20147 1.17436 0.81400 0.75671 0.53337 0.94573 0.92416 0.75543 0.06792 0.08133 0.17860 1.17422 0.81386 0.75896 0.33266 0.92356 0.90840 0.82982 -0.17532 -0.25874 0.16050 1.17434 0.81403 0.75488 0.50270 0.91039 0.93837 0.78577 -0.06226 0.14026 0.21518 1.17436 0.81380 0.74645 0.71675 0.82740 0.94189 0.82829 -0.00100 0.13851 0.23380 1.17423 0.81448 0.73505 0.68427 0.92756 0.84619 0.92528 0.17391 0.11705 0.19513 1.17451 0.81382 0.80497 0.22663 0.86721 0.83872 0.78750 0.15737 0.14402 0.12882 0.51008 0.19410 0.51159 0.19822 0.48321 0.17294 0.51295 0.21493 0.51176 0.22450 0.51779 0.24951 0.51251 0.23358 0.47528 0.13016 1.6472 -0.5223 -5.8810 6.1296 -119.2806 -89.7079 -104.3497 -3.3278 9.7231 1.2316 -14.8345 14.7381 0.0964 -3.3278 9.7231 1.2316 35.9650 -39.9657 -2.5152 37.5336 -30.3029 -69.0768 -9.3889 -6.5376 -13.3014 3.7001 -3954.6189 -994.4032 -485.0536 -136.4207 97.7198 -197.6518 3.3230 85.2605 22.3177 -758.7763 -708.8997 -282.3605 34.1170 31.8712 -30.9190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.60789999999986 AuxInfo=1/0/N:14,10,12,9,8,11,13,15,1,7,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:23ClSO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;s2;s2;;;s2;s2;s8;s8;s9;s10;s1s11s12;s7;s5s6s11;s9;s10;s7;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.458319 0.000000 7.126444 1.632326 0.000000 7.116545 1.628446 2.862440 0.000000 4.633542 5.210106 4.728865 6.578321 0.000000 2.976849 6.518109 6.484621 7.629499 2.318507 0.000000 7.078301 1.875888 2.898185 2.768212 6.011914 7.306099 0.000000 4.575753 1.883206 2.826853 2.856310 4.076120 4.886135 2.904532 0.000000 4.138254 2.825588 3.050830 4.057183 2.682430 3.694386 3.799652 1.395133 0.000000 4.067125 2.832017 4.103508 3.170558 5.011893 5.240132 3.528691 1.405088 2.466530 0.000000 2.841989 4.161954 4.460331 5.224763 2.390088 2.465849 4.993649 2.433366 1.424425 2.868646 0.000000 2.735309 4.139548 5.217287 4.541577 4.859175 4.463292 4.764727 2.406029 2.828377 1.407743 2.476839 0.000000 1.807323 4.654236 5.354167 5.392437 3.739895 3.055142 5.364546 2.771271 2.438343 2.447011 1.423518 1.414347 0.000000 7.558181 2.814319 3.098103 4.054404 5.740904 7.308641 1.486828 3.671601 4.096215 4.554789 5.268180 5.611526 5.903630 0.000000 3.241174 5.327197 5.249339 6.518001 1.406555 1.249302 6.140578 3.790858 2.511097 4.363509 1.495616 3.867331 2.573051 6.133516 0.000000 5.021784 2.941800 2.565334 4.356908 2.281796 3.950693 3.941123 2.171780 1.093695 3.453009 2.182932 3.921761 3.434124 3.929568 2.705420 0.000000 4.921931 2.947294 4.452019 2.768173 6.066128 6.322704 3.460606 2.180225 3.451345 1.094095 3.962434 2.187403 3.447414 4.728938 5.456892 4.346568 0.000000 7.936861 2.341213 3.358366 2.665630 6.982991 8.286943 1.039424 3.691850 4.711340 4.163624 5.929962 5.478608 6.222937 2.124085 7.117961 4.840587 3.847040 0.000000 2.815187 5.007990 6.207415 5.165674 5.843546 5.145154 5.508136 3.407562 3.921445 2.176197 3.457512 1.093224 2.170265 6.450082 4.741092 5.014832 2.531930 6.125624 0.000000 6.805083 3.074424 3.245742 4.527541 4.844603 6.379691 2.126094 3.371940 3.480579 4.318003 4.507211 5.162981 5.233439 1.102673 5.241087 3.298354 4.725128 3.016687 6.054698 0.000000 8.201869 3.766793 4.172780 4.806845 6.626815 8.099982 2.091300 4.567316 5.047004 5.260240 6.112566 6.269735 6.632213 1.104779 6.975506 4.951156 5.319980 2.423447 7.008036 1.784238 0.000000 8.261828 3.024307 2.767164 4.259720 5.889529 7.706015 2.190499 4.190702 4.481619 5.253162 5.758591 6.358565 6.563913 1.107269 6.492322 4.066899 5.449997 2.567255 7.261804 1.798248 1.804014 0.000000 5.124586 6.169306 5.574910 7.541735 0.994365 2.381822 6.949699 5.068103 3.673427 5.973111 3.251288 5.724016 4.508813 6.578613 1.965992 3.228600 7.037647 7.922127 6.660762 5.652724 7.432476 6.668804 0.000000 0.8084087 0.2672646 0.2268439 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= 177 177 177 177 177 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5763 LenP2D= 18557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.07D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1521.61368519091 -1521.48093627199 0.132748918917 -1521.96162841953 -0.480692147534 -1521.86252956228 0.099098857252 -1522.13121829077 -0.268688728493 -1522.19608376278 -0.064865472009 -1522.20071564715 -0.004631884372 -1522.20193012990 -0.001214482754 -1522.20206715173 -0.000137021830 -1522.20207794537 -0.000010793638 -1522.20208025414 -0.000002308769 -1522.20208449497 -0.000004240826 -1522.20208467283 -0.000000177864 -1522.20208450228 0.000000170552 -1522.20208480883 -0.000000306555 -1522.20208482163 -0.000000012794 -1522.20208482224 -0.000000000613 -1522.20208482227 -0.000000000034 -1522.20208482228 -0.000000000005 -1522.20208482231 -0.000000000031 -1522.20208482 20 1.518832735011e+03 -6.121458038361e+03 1.815822615351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854927. IVT= 121244 IEndB= 121244 NGot= 2818572288 MDV= 2679781514 LenX= 2679781514 LenY= 2679747949 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.48040609e-01 -2.05474392e-01 -2.31377025e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.035774194 0.010129282 -0.007488466 0.042234637 -0.007134399 -0.092409742 -0.000042399 -0.133267896 0.097494936 -0.086894169 0.140182964 0.033176048 -0.017515477 -0.014076692 -0.020655856 0.022270065 0.001710374 0.018182486 -0.016850811 -0.012787924 -0.036129628 0.048642195 0.008710581 -0.003932162 -0.008693583 -0.005643046 -0.000316353 -0.004730069 0.009203723 -0.003994395 -0.006921901 -0.001009097 -0.003307660 -0.004004977 0.008476757 -0.001656789 -0.019449067 0.001751375 0.004883297 -0.004763344 0.006983643 -0.001404336 0.009708180 0.000586047 0.005546911 -0.001448511 -0.004452340 0.002391618 -0.006094090 0.002733199 0.001961698 -0.000351676 0.001461069 0.008561262 0.003229292 0.003592397 -0.001273606 0.000245266 -0.003407522 0.005330572 0.011243083 -0.002134692 -0.005654267 -0.004437688 -0.003809841 -0.002499006 0.008850851 -0.007797962 0.003193440 0.140182964 0.032948488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1522.27772427703 -1522.27775813299 -0.000033855957 -1522.27775195603 0.000006176957 -1522.27775858428 -0.000006628253 -1522.27775872166 -0.000000137376 -1522.27775876490 -0.000000043244 -1522.27775877168 -0.000000006780 -1522.27775877226 -0.000000000573 -1522.27775877233 -0.000000000071 -1522.27775877232 0.000000000004 -1522.27775877 10 1.516955173807e+03 -6.015321725246e+03 1.764531439109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854927. IVT= 121244 IEndB= 121244 NGot= 2818572288 MDV= 2679781514 LenX= 2679781514 LenY= 2679747949 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= 16653 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 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 -100.728492 -88.313795 -18.828522 -18.787027 -18.779814 -18.778282 -14.050636 -10.063278 -10.011590 -9.981730 -9.976908 -9.964994 -9.962124 -9.958718 -9.947043 -9.207409 -7.905082 -7.033641 -7.019781 -7.018186 -5.924848 -5.923282 -5.922246 -1.036652 -0.988783 -0.956527 -0.894229 -0.851994 -0.845212 -0.802160 -0.748690 -0.724541 -0.662832 -0.640280 -0.621276 -0.597361 -0.549850 -0.513916 -0.479100 -0.477971 -0.464609 -0.456079 -0.439455 -0.434131 -0.426211 -0.421281 -0.409895 -0.394833 -0.383975 -0.381126 -0.374020 -0.367608 -0.357438 -0.326478 -0.296151 -0.293462 -0.280486 -0.274596 -0.265026 -0.259669 -0.255312 -0.251764 -0.245809 -0.234320 -0.122919 -0.101121 -0.095343 -0.049254 -0.038768 -0.023597 -0.014258 0.000540 0.024703 0.047009 0.067466 0.095412 0.096290 0.115367 0.121725 0.129685 0.148704 0.150973 0.163604 0.166824 0.180111 0.198732 0.212923 0.220021 0.228629 0.241524 0.246383 0.267611 0.283695 0.299749 0.305070 0.314619 0.318886 0.336773 0.341551 0.349088 0.363007 0.365748 0.368570 0.374833 0.397120 0.409303 0.423123 0.429504 0.446579 0.471336 0.480699 0.489893 0.507186 0.527100 0.556332 0.566754 0.574204 0.582992 0.591064 0.609343 0.621062 0.632195 0.647434 0.662215 0.679614 0.688074 0.722250 0.726220 0.730325 0.760166 0.764615 0.774888 0.791147 0.798885 0.808825 0.831766 0.869756 0.883481 0.909221 0.927224 0.939497 0.953343 0.983165 0.987695 1.032263 1.051269 1.070481 1.079577 1.084936 1.124599 1.132731 1.178465 1.269527 1.334313 1.395718 1.426632 1.538144 1.572685 1.700232 5.049115 5.051356 5.119425 5.854437 5.887733 5.912904 7.383003 8.824412 22.208717 22.458321 22.504883 22.518948 22.545247 22.627512 22.658882 22.737513 31.403087 41.419137 41.428866 41.440508 41.523489 191.627783 217.730337 137.016801 121.098127 29.116201 29.116757 29.118759 29.118994 22.048285 15.956827 15.955997 15.952592 15.954076 15.954500 15.953020 15.954476 15.958160 21.398250 18.406989 20.478585 20.497252 20.498820 17.469175 17.475391 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2.647424 3.077072 2.650997 2.895625 2.788445 2.882780 2.986596 3.002200 2.975292 2.924873 3.010970 2.993033 2.930784 3.051250 2.793998 2.928710 3.181726 3.027198 3.286621 3.534482 2.950424 4.714783 3.227061 4.730009 4.800774 5.195881 13.852879 13.840372 13.880003 16.516793 16.576352 16.509280 29.758859 34.880204 57.409716 57.404385 57.393970 57.403613 57.402817 57.397387 57.397096 57.385066 80.075031 105.855617 105.853640 105.853311 105.841474 495.412691 561.971019 1.516955173807D+03 PT8848.500S Wed Aug 9 11:42:40 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 Cl S O O O O N C C C C C C C C H H H H H H H H 0.059099 1.149818 -0.535282 -0.558874 -0.395031 -0.196804 -0.576951 -0.136485 -0.326237 -0.231620 0.532091 -0.173653 -0.420266 -0.593138 0.056444 0.295825 0.290188 0.343851 0.272129 0.263742 0.232690 0.253905 0.394560 0.00000 -18.77828 -14.05064 -10.06328 -10.01159 -9.98173 -9.97691 -9.96499 -9.96212 -9.95872 -9.94704 -9.20741 -7.90508 -7.03364 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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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22398 0.97509 1.00943 1.09941 0.91777 1.78502 1.80051 1.80151 0.22848 0.22708 0.22760 0.70009 0.89972 0.90533 0.60119 0.87328 0.94250 0.74106 1.22734 0.97823 1.00460 1.14407 0.59348 1.79774 1.79680 1.79600 0.20926 0.20786 0.20996 0.70714 0.71055 0.67933 0.48981 0.28834 0.47957 1.13287 0.85889 0.98092 1.01549 1.23875 0.88878 1.13007 0.50535 0.32239 0.44768 1.13288 0.85888 0.98099 1.01669 1.12124 0.96118 1.17511 0.44683 0.36832 0.47011 1.13235 0.85940 0.95203 0.89345 1.18489 1.00146 1.26049 0.41435 0.23635 0.50909 1.13257 0.85910 0.98031 0.85756 1.05309 1.29785 1.01541 0.20162 0.44317 0.36991 1.15980 0.83051 0.86500 0.85654 1.02599 1.03459 0.85058 0.30693 0.28767 0.27237 1.17442 0.81387 0.74837 0.58088 0.80848 0.92787 0.84472 -0.07623 -0.01379 0.22774 1.17438 0.81388 0.75462 0.60132 0.89750 0.97262 0.74098 -0.04859 0.20988 0.19816 1.17441 0.81403 0.76095 0.54269 0.94653 0.91904 0.73874 0.08973 0.05526 0.18243 1.17432 0.81394 0.75245 0.43342 0.90205 0.89003 0.82241 -0.16851 -0.20579 0.20048 1.17438 0.81407 0.75677 0.51267 0.89810 0.93983 0.77717 -0.06683 0.14941 0.22296 1.17451 0.81383 0.74589 0.74141 0.80297 0.92050 0.80088 0.01611 0.06841 0.22829 1.17426 0.81447 0.73538 0.69133 0.96244 0.80419 0.91624 0.22985 0.08665 0.17917 1.17461 0.81388 0.80373 0.23206 0.88447 0.82216 0.73965 0.11234 0.12202 0.17490 0.49903 0.16352 0.50564 0.20239 0.48979 0.18463 0.50866 0.21706 0.51125 0.23808 0.50542 0.25012 0.50613 0.23853 0.46975 0.13433 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 Cl S O O O O N C C C C C C C C H H H H H H H H 0.038165 0.938874 -0.521202 -0.532233 -0.443861 -0.210566 -0.490002 -0.036343 -0.314745 -0.223807 0.385208 -0.178543 -0.312804 -0.593983 0.120186 0.337452 0.291966 0.325582 0.274276 0.250668 0.244457 0.255340 0.395918 0.00000 -1.15041895e-01 -3.06700406e-01 -1.47455852e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2924 -0.7796 -3.7480 3.8393 -113.8084 -91.3312 -102.6462 -1.1050 14.6660 1.5842 -11.2131 11.2641 -0.0509 -1.1050 14.6660 1.5842 -94.8927 -35.5970 13.2783 28.8332 -47.4132 -46.4635 -7.7992 -21.9621 -3.6649 -17.1339 -4270.4901 -1140.4479 -474.5853 -172.2259 91.6407 -325.4766 -4.0950 -49.4183 51.7914 -830.4114 -738.3486 -296.4853 13.5393 25.4302 -61.7929 0 -1522.2777588 8.526E-9 1.866E-5 -8.3366881,8.3745537,-0.0378657,-0.821505,10.9038207,1.1777923 C01 [X(C8H8Cl1N1O4S1)] -0.1150419 -0.3067004 -1.4745585 @ -0.000036143 -0.000001238 0.000004282 0.000020882 0.000022465 -0.000010993 0.000017606 -0.000047833 0.000040732 -0.000026717 0.000019624 -0.000006778 0.000027495 -0.000017481 0.000005807 0.000021436 -0.000013143 0.000005335 0.000004307 -0.000001959 -0.000040553 -0.000016678 -0.000016790 0.000000253 -0.000036361 0.000004008 -0.000008633 -0.000006245 -0.000006009 0.000001697 0.000031728 -0.000022576 0.000014218 -0.000002644 0.000000620 -0.000000581 0.000056909 0.000013207 -0.000012700 0.000003996 0.000023558 0.000028045 -0.000041594 0.000014431 -0.000015784 0.000005023 0.000004962 0.000001299 0.000001414 0.000005448 -0.000000780 0.000003093 0.000021207 0.000016125 -0.000002081 0.000002844 0.000003619 -0.000009269 0.000005500 0.000000391 -0.000006702 -0.000001798 -0.000009329 0.000002054 -0.000020236 -0.000012291 -0.000011511 0.000011190 -0.000003381 241.60789999999986 AuxInfo=1/0/N:14,10,12,9,8,11,13,15,1,7,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:23ClSO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;s2;s2;;;s2;s2;s8;s8;s9;s10;s1s11s12;s7;s5s6s11;s9;s10;s7;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000111724 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H8ClNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.60789999999986 0 1 AuxInfo=1/0/N:14,10,12,9,8,11,13,15,1,7,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:23ClSO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;s2;s2;;;s2;s2;s8;s8;s9;s10;s1s11s12;s7;s5s6s11;s9;s10;s7;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2934.inp" -scrdir="/scratch/" chk=000111724-Freq.chk nprocshared=8 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 000111724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 (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| 0.000206 0.000051 0.028287 0.007371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.684623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.5573521385 182 416 182 64 64 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 23 23 23 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 0 241.60789999999986 AuxInfo=1/0/N:14,10,12,9,8,11,13,15,1,7,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:23ClSO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;s2;s2;;;s2;s2;s8;s8;s9;s10;s1s11s12;s7;s5s6s11;s9;s10;s7;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.458319 0.000000 7.126445 1.632326 0.000000 7.116546 1.628447 2.862441 0.000000 4.633541 5.210105 4.728865 6.578321 0.000000 2.976849 6.518109 6.484621 7.629499 2.318507 0.000000 7.078301 1.875887 2.898186 2.768211 6.011914 7.306099 0.000000 4.575753 1.883206 2.826853 2.856311 4.076120 4.886136 2.904532 0.000000 4.138253 2.825588 3.050831 4.057183 2.682430 3.694386 3.799652 1.395132 0.000000 4.067125 2.832016 4.103509 3.170558 5.011892 5.240133 3.528691 1.405088 2.466529 0.000000 2.841989 4.161954 4.460332 5.224764 2.390088 2.465849 4.993649 2.433367 1.424425 2.868646 0.000000 2.735309 4.139548 5.217287 4.541577 4.859174 4.463291 4.764727 2.406029 2.828376 1.407743 2.476839 0.000000 1.807323 4.654236 5.354167 5.392438 3.739894 3.055142 5.364546 2.771271 2.438342 2.447011 1.423518 1.414346 0.000000 7.558181 2.814318 3.098104 4.054404 5.740904 7.308641 1.486828 3.671601 4.096215 4.554789 5.268181 5.611526 5.903631 0.000000 3.241174 5.327196 5.249339 6.518001 1.406555 1.249303 6.140579 3.790858 2.511097 4.363509 1.495616 3.867330 2.573051 6.133517 0.000000 5.021784 2.941799 2.565334 4.356908 2.281796 3.950694 3.941124 2.171779 1.093695 3.453008 2.182933 3.921761 3.434125 3.929569 2.705420 0.000000 4.921931 2.947294 4.452020 2.768172 6.066128 6.322704 3.460605 2.180225 3.451345 1.094096 3.962435 2.187404 3.447414 4.728937 5.456892 4.346568 0.000000 7.936861 2.341212 3.358366 2.665630 6.982990 8.286943 1.039423 3.691850 4.711339 4.163623 5.929962 5.478608 6.222937 2.124084 7.117960 4.840586 3.847040 0.000000 2.815186 5.007990 6.207415 5.165674 5.843545 5.145154 5.508136 3.407562 3.921445 2.176197 3.457511 1.093224 2.170265 6.450082 4.741091 5.014832 2.531931 6.125624 0.000000 6.805083 3.074423 3.245741 4.527540 4.844603 6.379691 2.126094 3.371939 3.480579 4.318002 4.507211 5.162981 5.233439 1.102673 5.241088 3.298354 4.725127 3.016686 6.054698 0.000000 8.201869 3.766793 4.172780 4.806846 6.626815 8.099982 2.091301 4.567316 5.047005 5.260241 6.112567 6.269736 6.632214 1.104779 6.975506 4.951157 5.319980 2.423447 7.008037 1.784238 0.000000 8.261829 3.024306 2.767164 4.259720 5.889529 7.706015 2.190500 4.190702 4.481619 5.253162 5.758591 6.358566 6.563913 1.107270 6.492323 4.066899 5.449997 2.567255 7.261805 1.798248 1.804014 0.000000 5.124586 6.169306 5.574910 7.541736 0.994366 2.381822 6.949700 5.068103 3.673427 5.973111 3.251288 5.724015 4.508813 6.578614 1.965993 3.228601 7.037648 7.922127 6.660762 5.652724 7.432476 6.668804 0.000000 C8H8ClNO4S 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 0 241.60789999999986 AuxInfo=1/0/N:14,10,12,9,8,11,13,15,1,7,5,6,3,4,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:23ClSO1O1OO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;s2;s2;;;s2;s2;s8;s8;s9;s10;s1s11s12;s7;s5s6s11;s9;s10;s7;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8084088 0.2672646 0.2268439 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= 6555 NPrTT= 32722 LenC2= 5763 LenP2D= 18557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.07D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1521.65245323541 -1521.13547120937 0.516982026044 -1521.61252413704 -0.477052927673 -1521.93422979061 -0.321705653575 -1522.21565058842 -0.281420797809 -1522.20903316111 0.006617427309 -1522.21005129386 -0.001018132748 -1522.27672542619 -0.066674132331 -1522.27729430707 -0.000568880877 -1522.27761014730 -0.000315840230 -1522.27763188338 -0.000021736078 -1522.27763537241 -0.000003489034 -1522.27773890087 -0.000103528456 -1522.27773882539 0.000000075481 -1522.27773879458 0.000000030805 -1522.27773906032 -0.000000265744 -1522.27773917760 -0.000000117278 -1522.27773918434 -0.000000006739 -1522.27773918491 -0.000000000571 -1522.27773918497 -0.000000000060 -1522.27773918494 0.000000000029 -1522.27773918497 -0.000000000026 -1522.27773918 22 1.516955133047e+03 -6.015321633908e+03 1.764531409537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854495. IVT= 120812 IEndB= 120812 NGot= 2818572288 MDV= 2679781946 LenX= 2679781946 LenY= 2679748381 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740756. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 4.14D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.53D+02 5.43D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.41D+00 2.01D-01. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.64D-03 5.10D-03. 62 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 9.44D-07 7.03D-05. 15 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-10 1.26D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.08D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 356 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.106 0.968 147.538 1.351 -1.263 88.263 373.721 11.395 347.881 19.834 -14.349 176.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858S Wed Aug 9 11:44:33 2017 -100.72849 -88.31380 -18.82852 -18.78702 -18.77984 -18.77829 -14.05063 -10.06327 -10.01158 -9.98173 -9.97690 -9.96499 -9.96212 -9.95871 -9.94705 -9.20741 -7.90509 -7.03364 -7.01978 -7.01819 -5.92485 -5.92329 -5.92225 -1.03665 -0.98879 -0.95652 -0.89424 -0.85199 -0.84521 -0.80216 -0.74869 -0.72454 -0.66283 -0.64028 -0.62128 -0.59736 -0.54985 -0.51392 -0.47910 -0.47797 -0.46461 -0.45608 -0.43946 -0.43413 -0.42621 -0.42128 -0.40990 -0.39483 -0.38397 -0.38112 -0.37402 -0.36761 -0.35743 -0.32648 -0.29615 -0.29346 -0.28048 -0.27461 -0.26503 -0.25967 -0.25532 -0.25177 -0.24581 -0.23432 -0.12292 -0.10112 -0.09534 -0.04925 -0.03876 -0.02360 -0.01426 0.00053 0.02470 0.04700 0.06747 0.09541 0.09629 0.11535 0.12172 0.12968 0.14870 0.15097 0.16360 0.16680 0.18012 0.19873 0.21292 0.22002 0.22863 0.24150 0.24635 0.26763 0.28369 0.29974 0.30506 0.31461 0.31887 0.33676 0.34159 0.34909 0.36300 0.36576 0.36857 0.37480 0.39710 0.40933 0.42314 0.42952 0.44657 0.47136 0.48072 0.48990 0.50720 0.52712 0.55629 0.56676 0.57420 0.58300 0.59108 0.60933 0.62107 0.63219 0.64744 0.66223 0.67961 0.68809 0.72225 0.72619 0.73031 0.76014 0.76462 0.77490 0.79115 0.79888 0.80883 0.83176 0.86977 0.88348 0.90922 0.92723 0.93950 0.95334 0.98313 0.98771 1.03227 1.05124 1.07048 1.07957 1.08493 1.12459 1.13276 1.17845 1.26952 1.33430 1.39572 1.42663 1.53815 1.57269 1.70025 5.04910 5.05135 5.11938 5.85447 5.88780 5.91294 7.38298 8.82442 22.20872 22.45833 22.50487 22.51895 22.54525 22.62752 22.65889 22.73752 31.40309 41.41912 41.42885 41.44051 41.52349 191.62777 217.73034 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 Cl S O O O O N C C C C C C C C H H H H H H H H 0.038197 0.938774 -0.521156 -0.532209 -0.443857 -0.210573 -0.489939 -0.036372 -0.314827 -0.223733 0.385306 -0.178544 -0.312833 -0.594126 0.120177 0.337454 0.291950 0.325581 0.274292 0.250693 0.244482 0.255351 0.395911 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 Cl S O O O O N C C C C C C C C 0.038197 0.938774 -0.521156 -0.532209 -0.047946 -0.210573 -0.164357 -0.036372 0.022627 0.068218 0.385306 0.095748 -0.312833 0.156400 0.120177 0.00000 -2.22359475e-01 1.22130869e-01 1.48900275e+00 2.00106145e+02 9.67826143e-01 1.47537647e+02 1.35097288e+00 -1.26293448e+00 8.82633307e+01 -7.2616 -2.8477 -0.0026 -0.0022 -0.0012 4.9616 21.4699 26.3572 39.9917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4430 26.3459 39.9699 74.1143 102.7839 128.0447 153.3178 170.3137 182.0991 203.2585 214.7028 236.4471 279.8829 309.3393 333.7105 362.4794 386.6379 413.8501 428.5793 447.9918 474.5126 534.8863 553.7865 598.3196 606.2541 670.9819 691.7642 766.2575 783.6191 802.1136 816.2267 834.6981 938.3437 960.0466 974.5057 990.7776 1000.5380 1040.4826 1074.3506 1093.0249 1109.1666 1132.1347 1156.7185 1247.9579 1301.3924 1329.8366 1365.8187 1390.9514 1415.1676 1444.6332 1447.6232 1485.9049 1556.7005 1598.4467 1654.9243 2973.9763 3069.3230 3096.8804 3163.1388 3174.0047 3181.9768 3360.7685 3537.1317 6.1185 13.0181 3.5199 5.4070 8.6853 2.6457 1.5076 4.7194 8.4904 4.2100 10.3029 10.0643 8.7567 5.8876 9.5257 7.2407 7.0749 7.1992 3.1773 6.5149 5.5090 3.4300 7.1213 1.6246 3.0606 6.2047 4.7349 5.4161 4.6646 2.4281 3.0252 1.3696 10.7338 1.4369 1.3859 5.8415 3.4173 5.0581 2.1579 1.3598 1.5185 1.8048 1.4574 1.3675 2.2478 1.1883 4.1110 6.7048 1.1289 2.5264 1.0552 1.0508 6.6730 8.3105 9.4457 1.0348 1.0995 1.1011 1.0896 1.0920 1.0975 1.0750 1.0644 0.0017 0.0053 0.0033 0.0175 0.0541 0.0256 0.0209 0.0807 0.1659 0.1025 0.2798 0.3315 0.4042 0.3319 0.6250 0.5605 0.6231 0.7265 0.3439 0.7704 0.7308 0.5782 1.2868 0.3427 0.6628 1.6459 1.3350 1.8736 1.6876 0.9204 1.1875 0.5622 5.5683 0.7803 0.7754 3.3785 2.0156 3.2263 1.4675 0.9571 1.1006 1.3629 1.1489 1.2548 2.2430 1.2382 4.5184 7.6430 1.3320 3.1065 1.3029 1.3669 9.5276 12.5104 15.2419 5.3922 6.1030 6.2220 6.4233 6.4815 6.5474 7.1538 7.8462 1.1058 1.6020 2.1495 2.5393 2.6807 1.9671 1.5709 2.4003 2.8286 1.3935 2.3029 0.9131 7.8939 0.4983 0.5076 21.5480 62.2101 12.6027 10.3927 58.9821 61.4064 22.3299 19.8364 137.9861 74.4340 15.5185 12.7153 6.8432 26.9183 59.9610 123.9456 24.7398 68.0143 7.3352 6.9986 219.5850 3.0967 86.0916 17.1232 4.9344 14.9579 52.5334 55.1847 12.9397 72.5409 6.7508 12.6857 12.3265 7.5029 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