Gaussian 09 GINC-KIMIK2032 CBGUSER 000096024 EM64L-G09RevD.01 29-Jun-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 175.54809999999998 0 1 AuxInfo=1/0/N:8,12,10,7,6,4,11,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1505.inp" -scrdir="/scratch/" chk=000096024.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 6 6 7 7 8 8 8 9 10 11 12 12 12 9 5 11 11 5 6 8 7 9 13 10 14 15 16 17 10 18 12 19 20 21 1.721 1.3626 1.4038 1.2239 1.3948 1.3949 1.4932 1.3948 1.3948 1.0876 1.395 1.0867 1.0953 1.0952 1.0946 1.3948 1.087 1.5 1.0928 1.0937 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 2 2 4 4 4 9 5 5 10 4 4 4 15 15 16 1 1 6 7 7 9 2 2 3 11 11 11 19 19 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 6 8 8 4 7 7 9 13 13 10 14 14 15 16 17 16 17 17 6 10 10 9 18 18 3 12 12 19 20 21 20 21 21 114.0635 119.9983 120.7153 119.2864 120.7659 119.2287 120.0054 119.9986 120.0878 119.9136 119.9911 120.4159 119.593 111.7124 110.7596 110.2641 106.9266 107.8989 109.1621 120.0204 119.9786 120.0011 120.0057 119.1865 120.8078 125.8076 109.978 124.2144 109.7074 109.375 109.7372 108.6334 110.6787 108.6797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 6 6 8 8 5 5 8 8 5 5 5 6 6 6 2 2 4 4 4 4 13 13 5 5 14 14 1 1 6 6 2 2 2 3 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 5 5 11 11 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 7 3 12 2 7 2 7 9 13 9 13 15 16 17 15 16 17 10 14 10 14 1 10 1 10 9 18 9 18 7 18 7 18 19 20 21 19 20 21 -89.9616 90.0039 -0.1111 179.9983 179.9627 -0.0025 -0.0271 -179.9923 -0.0067 -179.8896 179.9833 0.1004 -167.3088 -48.2257 72.7144 12.7013 131.7844 -107.2755 -179.9549 0.0757 0.0109 -179.9585 -179.9685 0.0074 -0.0853 179.8906 -0.0102 179.988 179.9595 -0.0424 179.9769 -0.0212 0.001 -179.9971 -60.6171 -179.6775 61.1876 119.4902 0.4298 -118.7051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4135 LenP2D= 14270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.14D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00766 0.00934 0.01630 0.01949 0.02146 0.02155 0.02155 0.02157 0.02160 0.02180 0.02293 0.02942 0.04238 0.07100 0.07304 0.07400 0.07412 0.14908 0.15865 0.15963 0.15991 0.16004 0.16019 0.16088 0.16210 0.16501 0.16785 0.22406 0.23031 0.24047 0.24901 0.24984 0.24999 0.25543 0.29029 0.32845 0.33949 0.34017 0.34191 0.34277 0.34387 0.34522 0.34568 0.35044 0.35169 0.35256 0.37474 0.42345 0.43393 0.45071 0.45708 0.46568 0.47403 0.50250 0.56833 0.91951 RFO step: Lambda=-2.46932159D-08. 1 2 0.00033864 0.00000007 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.44917 2.71369 2.68666 2.35109 2.68075 2.68017 2.86096 2.66053 2.65906 2.06786 2.66717 2.06720 2.08322 2.08859 2.08901 2.65963 2.06553 2.85572 2.08559 2.07699 2.08580 2.09043 2.04354 2.13025 2.10938 2.11004 2.03316 2.13716 2.10011 2.08752 2.09556 2.09286 2.08316 2.10716 1.93820 1.94211 1.92807 1.88991 1.89013 1.87328 2.07458 2.07612 2.13246 2.06016 2.11168 2.11135 2.15358 1.90544 2.22416 1.92255 1.91561 1.91996 1.91905 1.87006 1.91617 -1.22497 1.99541 0.00979 -3.12838 -3.06965 -0.01164 0.06645 3.12446 0.00249 3.14124 -3.13368 0.00506 -2.87729 -0.77060 1.30835 0.25862 2.36530 -1.83893 3.07284 -0.06633 0.01137 -3.12779 3.14087 0.00700 0.00214 -3.13173 -0.00161 3.13916 3.13752 -0.00489 -3.14130 0.00112 -0.00743 3.13498 -1.01226 -3.12765 1.04538 2.13294 0.01755 -2.09261 0.00000 0.00010 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00013 0.00010 -0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00023 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00004 -0.00007 -0.00007 0.00010 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00005 0.00004 0.00003 -0.00007 0.00005 -0.00007 0.00004 -0.00005 0.00009 -0.00006 -0.00013 -0.00011 0.00002 0.00013 -0.00006 -0.00007 -0.00014 -0.00016 0.00000 0.00002 0.00008 0.00010 0.00067 0.00058 0.00073 0.00058 0.00049 0.00064 0.00008 0.00010 0.00010 0.00012 0.00006 0.00005 0.00004 0.00003 -0.00004 0.00000 -0.00006 -0.00002 -0.00003 -0.00008 -0.00003 -0.00007 -0.00006 0.00002 0.00011 0.00006 0.00014 0.00023 0.00000 0.00015 0.00006 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00003 0.00002 -0.00002 -0.00003 0.00006 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00007 0.00009 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00006 -0.00001 -0.00010 -0.00013 -0.00014 -0.00008 0.00000 0.00007 0.00014 0.00006 -0.00001 -0.00009 0.00004 0.00007 0.00001 0.00020 0.00022 0.00017 -0.00001 0.00003 -0.00008 -0.00004 -0.00009 -0.00005 -0.00001 0.00003 0.00017 0.00006 0.00013 0.00002 -0.00006 0.00005 -0.00011 0.00000 0.00026 0.00023 0.00023 0.00024 0.00020 0.00021 0.00005 0.00027 0.00016 -0.00005 -0.00004 0.00000 0.00004 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00028 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00000 -0.00004 0.00007 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00006 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00006 0.00001 -0.00004 0.00002 0.00004 -0.00009 0.00002 -0.00001 0.00008 -0.00005 -0.00006 -0.00012 -0.00008 0.00000 -0.00020 -0.00015 -0.00014 -0.00008 0.00014 0.00008 0.00007 0.00001 0.00071 0.00065 0.00074 0.00078 0.00071 0.00081 0.00007 0.00013 0.00002 0.00008 -0.00004 0.00000 0.00002 0.00006 0.00013 0.00006 0.00006 -0.00001 -0.00010 -0.00003 -0.00014 -0.00007 0.00021 0.00025 0.00035 0.00030 0.00034 0.00044 3.44922 2.71396 2.68682 2.35104 2.68071 2.68018 2.86100 2.66052 2.65908 2.06786 2.66720 2.06721 2.08326 2.08857 2.08899 2.65962 2.06553 2.85575 2.08558 2.07702 2.08579 2.09015 2.04353 2.13028 2.10936 2.11004 2.03312 2.13721 2.10009 2.08753 2.09556 2.09283 2.08323 2.10712 1.93818 1.94207 1.92812 1.88989 1.89008 1.87334 2.07456 2.07613 2.13247 2.06016 2.11162 2.11140 2.15359 1.90540 2.22418 1.92259 1.91553 1.91999 1.91904 1.87014 1.91612 -1.22504 1.99530 0.00971 -3.12837 -3.06986 -0.01179 0.06632 3.12438 0.00263 3.14132 -3.13361 0.00508 -2.87657 -0.76995 1.30909 0.25940 2.36602 -1.83812 3.07291 -0.06620 0.01139 -3.12772 3.14084 0.00700 0.00217 -3.13167 -0.00148 3.13922 3.13759 -0.00490 -3.14139 0.00109 -0.00757 3.13492 -1.01205 -3.12739 1.04573 2.13323 0.01789 -2.09217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000012 0.001413 0.000339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.633434e-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 1 2 2 3 4 4 4 5 6 6 7 7 8 8 8 9 10 11 12 12 12 9 5 11 11 5 6 8 7 9 13 10 14 15 16 17 10 18 12 19 20 21 1.8252 1.436 1.4217 1.2441 1.4186 1.4183 1.514 1.4079 1.4071 1.0943 1.4114 1.0939 1.1024 1.1052 1.1055 1.4074 1.093 1.5112 1.1036 1.0991 1.1038 -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 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 5 5 5 6 2 2 4 4 4 9 5 5 10 4 4 4 15 15 16 1 1 6 7 7 9 2 2 3 11 11 11 19 19 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 6 8 8 4 7 7 9 13 13 10 14 14 15 16 17 16 17 17 6 10 10 9 18 18 3 12 12 19 20 21 20 21 21 119.7729 117.0864 122.0543 120.8585 120.8966 116.4915 122.45 120.3273 119.6059 120.0666 119.9123 119.3564 120.7312 111.0508 111.2744 110.4704 108.2838 108.2963 107.3308 118.8648 118.9529 122.1809 118.0386 120.9901 120.9713 123.3911 109.1737 127.4348 110.1539 109.7564 110.0058 109.9536 107.1465 109.7884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 5 5 6 6 8 8 5 5 8 8 5 5 5 6 6 6 2 2 4 4 4 4 13 13 5 5 14 14 1 1 6 6 2 2 2 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 5 5 11 11 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 4 7 3 12 2 7 2 7 9 13 9 13 15 16 17 15 16 17 10 14 10 14 1 10 1 10 9 18 9 18 7 18 7 18 19 20 21 19 20 -70.1859 114.3288 0.5609 -179.2427 -175.8782 -0.6671 3.8075 179.0186 0.1429 179.9797 -179.5468 0.29 -164.8563 -44.1522 74.9631 14.8178 135.5218 -105.3628 176.0605 -3.8004 0.6516 -179.2094 179.9588 0.401 0.1228 -179.4351 -0.0922 179.8607 179.7668 -0.2802 -179.9831 0.0639 -0.4256 179.6214 -57.998 -179.2009 59.896 122.2084 1.0055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.54809999999998 AuxInfo=1/0/N:8,12,10,7,6,4,11,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.873258 0.000000 6.282161 2.340757 0.000000 4.000306 2.397246 3.324567 0.000000 4.510740 1.362614 2.687310 1.394846 0.000000 2.703606 3.665992 4.315650 1.394945 2.416009 0.000000 3.999968 2.378743 3.310883 2.416001 1.394836 2.789813 0.000000 5.191418 2.856772 3.678401 1.493175 2.510537 2.492639 3.789381 0.000000 1.721023 4.152249 4.729082 2.415999 2.789717 1.394831 2.416062 3.777507 0.000000 2.702988 3.653899 4.305004 2.789676 2.415948 2.415871 1.394987 4.282776 1.394762 0.000000 6.571192 1.403839 1.223896 3.176838 2.321086 4.402255 3.157387 3.419034 4.895001 4.388176 0.000000 8.027682 2.378975 2.410875 4.471412 3.626783 5.784027 4.446721 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22405 0.97429 1.00996 1.08740 0.92188 1.78400 1.80361 1.80145 0.22821 0.22688 0.22760 0.69202 0.93862 0.90515 0.54215 0.95237 0.94194 1.13228 0.85935 0.94473 0.89274 1.02620 1.28252 1.16153 0.15570 0.46111 0.34064 1.13251 0.85914 0.97892 0.84376 1.30783 1.00322 1.07732 0.39744 0.36178 0.22512 1.17434 0.81392 0.76027 0.34590 0.91983 0.91065 0.78144 -0.13968 -0.12913 0.17066 1.17427 0.81389 0.76831 0.29209 0.77111 0.96833 0.85927 -0.02371 -0.03134 0.17423 1.17433 0.81398 0.75020 0.52971 0.91604 0.92690 0.79925 0.08485 0.15052 0.22745 1.17434 0.81403 0.75531 0.51359 0.92220 0.93113 0.78413 0.06085 0.13102 0.23590 1.17413 0.81431 0.72374 0.72512 0.93478 0.88642 0.93919 0.22927 0.16365 0.22714 1.17436 0.81397 0.75307 0.61669 0.79880 0.96695 0.83840 -0.05366 0.03694 0.22944 1.17434 0.81409 0.75188 0.50624 0.91638 0.92893 0.79205 0.02334 0.08255 0.20534 1.17465 0.81400 0.81216 0.22495 0.89774 0.72145 0.82556 0.07922 0.14997 0.07707 1.17413 0.81430 0.72886 0.70401 0.86476 0.94414 0.95553 0.14152 0.21217 0.21506 0.51595 0.22172 0.51571 0.23573 0.51415 0.25485 0.51071 0.24840 0.51148 0.23795 0.51549 0.22989 0.50725 0.24319 0.50776 0.24139 0.50710 0.24261 -2.2714 -0.6813 1.6592 2.8941 -73.2335 -67.9478 -84.0373 0.0112 -2.7977 2.8262 1.8394 7.1250 -8.9644 0.0112 -2.7977 2.8262 -135.7356 5.5441 12.4895 -19.0611 1.8525 9.1575 -17.5382 -2.0108 6.1642 -1.2043 -2793.6071 -552.9143 -245.5983 -37.6522 41.4564 -24.1748 8.3735 35.7155 -0.4724 -551.6192 -544.5947 -139.7054 9.6427 9.3334 -3.5676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:8,12,10,7,6,4,11,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.033009 0.000000 6.729235 2.348645 0.000000 4.122338 2.483275 3.217126 0.000000 4.600335 1.436023 2.827174 1.418591 0.000000 2.791244 3.750568 4.382508 1.418287 2.419953 0.000000 4.100064 2.418265 3.797002 2.477466 1.407894 2.820833 0.000000 5.334928 2.961083 3.195565 1.513957 2.565953 2.550748 3.869365 0.000000 1.825221 4.208117 5.043745 2.450898 2.775150 1.407111 2.416689 3.842136 0.000000 2.792731 3.723021 4.833347 2.873042 2.440507 2.463789 1.411406 4.386951 1.407413 0.000000 6.912233 1.421721 1.244143 3.197755 2.472052 4.517533 3.473447 3.245557 5.117566 4.726448 0.000000 8.316671 2.390864 2.473311 4.541236 3.751241 5.910479 4.643201 4.386102 6.499726 5.995628 1.511183 0.000000 2.910305 4.650771 5.048841 2.177708 3.418870 1.094266 3.914968 2.757509 2.172610 3.447969 5.297764 6.677149 0.000000 4.975542 2.606978 4.084459 3.455929 2.165380 3.914433 1.093916 4.730844 3.419176 2.183273 3.595290 4.516055 5.008637 0.000000 5.264111 4.018028 4.208966 2.169403 3.461594 2.659847 4.636151 1.102391 4.057786 4.889503 4.342133 5.444552 2.419467 5.587188 0.000000 6.117203 2.739226 3.399893 2.174363 2.801218 3.363772 4.161733 1.105233 4.546002 4.894350 3.088417 3.911288 3.658700 4.870482 1.789215 0.000000 5.895043 3.173437 2.564587 2.164416 2.985427 3.182693 4.292380 1.105455 4.414203 4.890646 2.963998 4.122541 3.364939 5.074719 1.789535 1.780865 0.000000 2.928781 4.601589 5.718977 3.966032 3.437532 3.453050 2.185276 5.479917 2.181470 1.093029 5.599165 6.797588 4.346973 2.533206 5.960197 5.967841 5.965022 0.000000 8.576466 2.638943 3.186035 4.648312 4.016447 6.055663 5.033560 4.282091 6.761677 6.360679 2.156614 1.103649 6.748268 4.991964 5.257878 3.560537 4.178785 7.214778 0.000000 9.054056 3.342437 2.639433 5.260072 4.595992 6.616020 5.506881 4.946502 7.264846 6.818351 2.148150 1.099095 7.313464 5.394671 5.965900 4.550202 4.458308 7.621843 1.803873 0.000000 8.550329 2.651663 3.173235 5.062711 4.018510 6.360413 4.614746 5.170936 6.740077 6.018559 2.154818 1.103758 7.234166 4.231704 6.251300 4.702450 5.018072 6.685502 1.776116 1.802138 0.000000 2.1397475 0.3862658 0.3515545 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= 141 141 141 141 142 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4116 LenP2D= 14137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.93D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.851630285485 -957.822721520070 0.028908765415 -958.004818126465 -0.182096606396 -957.970868909742 0.033949216723 -958.116170256722 -0.145301346979 -958.134020957550 -0.017850700828 -958.135231712906 -0.001210755356 -958.135455720079 -0.000224007173 -958.135468168668 -0.000012448589 -958.135469362031 -0.000001193363 -958.135448331584 0.000021030447 -958.135448452404 -0.000000120819 -958.135448322160 0.000000130244 -958.135448505849 -0.000000183689 -958.135448514422 -0.000000008573 -958.135448514669 -0.000000000248 -958.135448514704 -0.000000000034 -958.135448514705 -0.000000000002 -958.135448515 18 9.552934715314e+02 -3.765899515260e+03 1.097387301630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.93618096e-01 -2.68030174e-01 6.52760417e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.044879880 0.001163539 -0.010102906 -0.035024889 -0.002358036 0.008208981 0.019529873 0.003102155 -0.025628738 -0.002084271 -0.016138250 -0.000209988 0.045631155 0.009264790 -0.001854388 0.007924254 -0.001754723 -0.001217761 -0.001618185 0.006293261 0.002192094 -0.002473933 -0.007032261 0.002332989 -0.029644981 -0.000280178 0.006258064 0.004068912 0.012872643 0.001882313 -0.033936204 -0.001520200 0.013520322 -0.002357067 0.000524895 -0.003700254 0.001695675 -0.004207422 -0.000875252 -0.003803188 0.004081749 0.001321185 0.003568670 -0.002991604 -0.001887665 -0.006626090 -0.000964705 0.003067276 -0.006811806 -0.002353281 -0.004409262 0.003947101 0.003704889 -0.000318518 -0.002582235 -0.003779434 0.007195817 -0.001790797 0.000712399 -0.003720706 -0.002491873 0.001659775 0.007946396 0.045631155 0.012557146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.150552349809 -958.150562167067 -0.000009817257 -958.150562009732 0.000000157335 -958.150562191802 -0.000000182071 -958.150562193319 -0.000000001517 -958.150562193904 -0.000000000585 -958.150562193947 -0.000000000043 -958.150562193961 -0.000000000014 -958.150562194 8 9.544564656351e+02 -3.732293171422e+03 1.081151795040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -100.704476 -18.821241 -18.776749 -10.046947 -9.977412 -9.972155 -9.939188 -9.927503 -9.927060 -9.925346 -9.919959 -9.901594 -9.183494 -7.009270 -6.995513 -6.995189 -1.022749 -0.952195 -0.815999 -0.770346 -0.718116 -0.709792 -0.669757 -0.638995 -0.576468 -0.564316 -0.516893 -0.457302 -0.455379 -0.441426 -0.423040 -0.417898 -0.408284 -0.388478 -0.386444 -0.374817 -0.363232 -0.357077 -0.346820 -0.344092 -0.330274 -0.326575 -0.288333 -0.276391 -0.270371 -0.243991 -0.238884 -0.218829 -0.064454 -0.053354 -0.047550 -0.017376 0.051372 0.077984 0.092757 0.100702 0.115021 0.125595 0.127861 0.135947 0.147471 0.160383 0.161484 0.163702 0.168049 0.178519 0.201261 0.211609 0.229032 0.235858 0.242557 0.263681 0.266412 0.274077 0.281096 0.295892 0.317477 0.339704 0.347647 0.354321 0.360465 0.366631 0.371593 0.379561 0.387443 0.395385 0.407063 0.422851 0.429361 0.449452 0.463456 0.488981 0.498747 0.515546 0.518390 0.558422 0.607450 0.616858 0.626006 0.637990 0.658349 0.685967 0.697332 0.710135 0.739423 0.768711 0.800821 0.826428 0.852096 0.875319 0.881104 0.915641 0.944584 0.950668 0.975118 1.005084 1.025165 1.043846 1.057579 1.086246 1.105386 1.138969 1.162294 1.174467 1.270400 1.274504 1.304869 1.410263 1.656496 1.728360 5.873967 5.905707 5.908693 8.802998 22.265448 22.360064 22.496402 22.567786 22.596863 22.617096 22.638809 22.673371 22.765722 41.517262 41.528733 217.704442 137.016897 29.115258 29.116692 15.958339 15.956024 15.956540 15.955493 15.954830 15.954692 15.954153 15.954835 15.955580 21.398083 20.479056 20.497550 20.497558 2.500810 2.808859 1.842309 2.316170 1.584179 1.725078 1.931232 1.525223 1.865059 1.515250 1.579323 1.334512 1.689829 1.599644 1.744742 1.419960 1.428666 1.220425 1.193011 1.361567 1.503571 1.454131 1.556685 1.374814 1.592105 1.791142 1.973239 2.283233 2.393254 2.346102 1.260870 1.791663 2.063795 1.480744 1.790491 2.657098 2.171260 1.802890 1.435846 1.158958 1.561563 1.115749 1.145967 1.288121 1.168882 1.445217 1.289517 1.151363 1.411578 1.410893 1.274602 1.504032 1.277475 1.477435 1.168173 1.577687 1.556184 1.310320 1.436810 1.363388 1.502133 1.827831 1.799670 1.541808 2.394416 1.925857 2.327527 1.760914 1.814855 2.015876 2.170975 1.626413 1.981151 1.998391 2.002640 1.981180 2.840672 1.678691 2.583099 2.431579 3.233246 2.068569 2.609819 3.101769 2.427978 3.059151 2.680158 2.487661 2.594287 2.747139 2.711457 2.610133 2.981302 2.810461 2.762057 3.056814 2.870016 2.990748 2.821651 2.973031 2.918710 2.624166 3.011738 2.749439 3.105972 2.668947 2.794884 2.889585 2.761550 2.735552 2.747400 2.984514 5.150593 5.355316 16.519105 16.518406 16.576617 34.858928 57.407413 57.405456 57.407579 57.407704 57.387640 57.400334 57.392802 57.393097 57.383969 105.843139 105.845339 561.916610 9.544564656352D+02 PT1264.800S 2017-06-29T16:11:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C C C H H H H H H H H H -0.005392 -0.256794 -0.187043 0.391792 0.233555 -0.373228 -0.322499 -0.817736 -0.174950 -0.195132 0.223240 -0.754491 0.262334 0.248554 0.231003 0.240891 0.250569 0.254622 0.249568 0.250848 0.250289 0.00000 -9.97215 -9.93919 -9.92750 -9.92706 -9.92535 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1.72836 5.87397 5.90571 5.90869 8.80300 22.26545 22.36006 22.49640 22.56779 22.59686 22.61710 22.63881 22.67337 22.76572 41.51726 41.52873 217.70444 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 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 -100.70448 -18.82124 -18.77675 -10.04695 -9.97741 -9.97215 -9.93919 -9.92750 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22402 0.97457 1.01042 1.08778 0.92851 1.78212 1.80330 1.80212 0.22891 0.22727 0.22790 0.66073 0.93033 0.90949 0.57228 0.97162 0.97393 1.13236 0.85932 0.94617 0.90624 0.98946 1.26967 1.17113 0.18008 0.47118 0.37072 1.13255 0.85913 0.97839 0.85846 1.30332 1.00666 1.06415 0.41036 0.36782 0.23110 1.17441 0.81396 0.75942 0.38112 0.90788 0.89837 0.77074 -0.13169 -0.13267 0.18792 1.17442 0.81392 0.76779 0.35482 0.73328 0.95251 0.84985 -0.02838 -0.04994 0.18106 1.17437 0.81403 0.75124 0.54168 0.90775 0.92410 0.79035 0.06878 0.15046 0.23473 1.17437 0.81408 0.75471 0.53450 0.91580 0.92429 0.78071 0.05539 0.14039 0.24310 1.17417 0.81431 0.72181 0.73898 0.92515 0.87626 0.93914 0.22064 0.16985 0.22995 1.17451 0.81398 0.75087 0.64594 0.74957 0.95122 0.83174 -0.04202 -0.00681 0.23389 1.17437 0.81413 0.75282 0.52245 0.91277 0.92190 0.78474 0.03547 0.07874 0.21721 1.17473 0.81400 0.81463 0.24183 0.87258 0.71683 0.82170 0.07989 0.14495 0.07133 1.17417 0.81433 0.72738 0.71256 0.86335 0.93994 0.94344 0.14465 0.21347 0.21011 0.51150 0.22704 0.51074 0.23511 0.51104 0.25993 0.50719 0.26060 0.50402 0.22288 0.51098 0.22922 0.50249 0.24553 0.50511 0.24545 0.50232 0.24424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C C C H H H H H H H H H -0.059134 -0.296324 -0.211925 0.370546 0.250675 -0.357474 -0.337352 -0.810248 -0.102895 -0.214604 0.247531 -0.743391 0.261459 0.254149 0.229032 0.232215 0.273097 0.259792 0.251972 0.249440 0.253438 0.00000 -1.02135434e+00 -4.45658413e-02 7.12188493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5960 -0.1133 1.8102 3.1669 -74.8629 -67.5955 -84.4863 -0.7228 -4.0571 1.1108 0.7854 8.0527 -8.8381 -0.7228 -4.0571 1.1108 -158.6771 13.5652 9.4021 -20.5103 7.3409 13.3562 -19.7177 2.9319 3.9660 4.5420 -3067.1063 -536.4357 -235.7445 -67.1288 -21.5431 -51.9948 -23.2953 -15.7410 -41.7153 -591.3294 -592.3229 -135.5102 -10.9883 -1.5867 -16.2949 0 -958.1505622 8.077E-9 2.398E-5 0.5838937,5.9869936,-6.5708873,-0.5373922,-3.0163797,0.8258666 C01 [X(C9H9Cl1O2)] -1.0213543 -0.0445658 0.7121885 @ -0.000004495 0.000002865 0.000002500 -0.000073999 0.000023688 0.000071898 -0.000003966 0.000009058 0.000021483 -0.000003124 0.000015059 0.000011279 0.000109622 -0.000022116 -0.000036104 -0.000009936 -0.000005597 -0.000002893 -0.000022866 0.000006797 0.000001011 -0.000017203 -0.000001068 -0.000006909 0.000019168 0.000012697 -0.000001463 0.000003214 -0.000007209 0.000003172 -0.000010460 -0.000027545 -0.000078824 0.000001679 0.000001248 0.000028219 0.000002804 0.000001449 0.000001458 0.000001619 0.000004664 0.000000581 0.000008298 -0.000007005 0.000002065 0.000006158 0.000000660 0.000001823 0.000007705 -0.000005716 0.000002779 -0.000006648 0.000008179 0.000003664 -0.000000897 -0.000003012 -0.000005949 -0.000002064 -0.000005664 -0.000010093 -0.000004610 -0.000001431 -0.000009699 175.54809999999998 AuxInfo=1/0/N:8,12,10,7,6,4,11,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000096024 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:8,12,10,7,6,4,11,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11814.inp" -scrdir="/scratch/" chk=000096024-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000100 0.000032 0.083790 0.021205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.897658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.5343524664 146 336 146 48 48 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 21 21 21 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 0 175.54809999999998 AuxInfo=1/0/N:8,12,10,7,6,4,11,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.033008 0.000000 6.729234 2.348645 0.000000 4.122338 2.483274 3.217126 0.000000 4.600335 1.436023 2.827174 1.418590 0.000000 2.791244 3.750568 4.382507 1.418287 2.419953 0.000000 4.100063 2.418265 3.797003 2.477466 1.407894 2.820834 0.000000 5.334928 2.961083 3.195565 1.513958 2.565954 2.550748 3.869366 0.000000 1.825221 4.208117 5.043745 2.450898 2.775151 1.407112 2.416690 3.842137 0.000000 2.792731 3.723021 4.833347 2.873042 2.440507 2.463790 1.411406 4.386951 1.407413 0.000000 6.912234 1.421721 1.244143 3.197756 2.472052 4.517533 3.473447 3.245558 5.117567 4.726448 0.000000 8.316671 2.390864 2.473312 4.541236 3.751241 5.910479 4.643202 4.386102 6.499726 5.995628 1.511183 0.000000 2.910305 4.650771 5.048841 2.177708 3.418871 1.094266 3.914968 2.757510 2.172610 3.447969 5.297765 6.677150 0.000000 4.975542 2.606978 4.084459 3.455929 2.165381 3.914433 1.093916 4.730844 3.419177 2.183273 3.595290 4.516055 5.008637 0.000000 5.264111 4.018028 4.208966 2.169403 3.461593 2.659847 4.636151 1.102391 4.057786 4.889503 4.342133 5.444552 2.419468 5.587188 0.000000 6.117203 2.739226 3.399893 2.174364 2.801217 3.363772 4.161734 1.105234 4.546002 4.894350 3.088418 3.911288 3.658700 4.870482 1.789215 0.000000 5.895043 3.173436 2.564586 2.164417 2.985427 3.182693 4.292381 1.105455 4.414203 4.890646 2.963997 4.122540 3.364940 5.074719 1.789535 1.780866 0.000000 2.928781 4.601588 5.718977 3.966031 3.437532 3.453050 2.185276 5.479917 2.181470 1.093029 5.599165 6.797588 4.346973 2.533206 5.960197 5.967841 5.965022 0.000000 8.576466 2.638944 3.186036 4.648312 4.016447 6.055663 5.033560 4.282092 6.761678 6.360679 2.156614 1.103649 6.748269 4.991964 5.257878 3.560538 4.178785 7.214777 0.000000 9.054056 3.342437 2.639433 5.260072 4.595992 6.616019 5.506881 4.946502 7.264846 6.818351 2.148150 1.099095 7.313464 5.394670 5.965900 4.550203 4.458308 7.621842 1.803873 0.000000 8.550328 2.651663 3.173235 5.062711 4.018509 6.360412 4.614745 5.170936 6.740077 6.018558 2.154817 1.103758 7.234166 4.231703 6.251299 4.702450 5.018072 6.685501 1.776116 1.802138 0.000000 C9H9ClO2 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 0 175.54809999999998 AuxInfo=1/0/N:8,12,10,7,6,4,11,9,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s1s6;s7s9;s2s3;s11;s6;s7;s8;s8;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1397474 0.3862658 0.3515545 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= 4465 NPrTT= 22433 LenC2= 4116 LenP2D= 14137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.93D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.887392242761 -957.828601687197 0.058790555564 -958.014134263011 -0.185532575814 -958.001228547791 0.012905715221 -958.123535028860 -0.122306481069 -958.149345252858 -0.025810223998 -958.150035683759 -0.000690430901 -958.150390182336 -0.000354498577 -958.150407859501 -0.000017677165 -958.150409583356 -0.000001723855 -958.150563559478 -0.000153976122 -958.150563664413 -0.000000104935 -958.150563628669 0.000000035744 -958.150563876081 -0.000000247412 -958.150563892308 -0.000000016227 -958.150563892965 -0.000000000657 -958.150563893018 -0.000000000053 -958.150563893025 -0.000000000007 -958.150563893025 0.000000000000 -958.150563893 19 9.544562780886e+02 -3.732292861202e+03 1.081151666754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 2.62D+02 7.98D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 6.36D+01 1.70D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 5.22D-01 1.57D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 5.53D-04 2.96D-03. 45 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 8.87D-08 2.34D-05. 7 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 7.77D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 1.90D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.595 -1.649 105.502 5.775 2.256 64.196 269.271 -0.581 204.053 16.492 14.874 120.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT734.500S 2017-06-29T16:14:32.000+02:00 -100.70449 -18.82123 -18.77675 -10.04695 -9.97741 -9.97216 -9.93919 -9.92751 -9.92706 -9.92535 -9.91996 -9.90160 -9.18350 -7.00928 -6.99552 -6.99520 -1.02275 -0.95220 -0.81600 -0.77035 -0.71812 -0.70979 -0.66975 -0.63900 -0.57647 -0.56432 -0.51689 -0.45730 -0.45538 -0.44143 -0.42304 -0.41790 -0.40828 -0.38848 -0.38644 -0.37482 -0.36324 -0.35708 -0.34682 -0.34409 -0.33028 -0.32658 -0.28833 -0.27639 -0.27036 -0.24399 -0.23888 -0.21883 -0.06445 -0.05335 -0.04755 -0.01738 0.05137 0.07798 0.09275 0.10070 0.11501 0.12559 0.12786 0.13595 0.14746 0.16038 0.16148 0.16370 0.16805 0.17851 0.20127 0.21162 0.22903 0.23585 0.24257 0.26369 0.26639 0.27405 0.28109 0.29588 0.31748 0.33970 0.34766 0.35431 0.36045 0.36663 0.37160 0.37951 0.38742 0.39534 0.40704 0.42287 0.42935 0.44947 0.46346 0.48897 0.49874 0.51559 0.51839 0.55845 0.60745 0.61684 0.62600 0.63798 0.65832 0.68597 0.69732 0.71015 0.73945 0.76871 0.80084 0.82642 0.85210 0.87534 0.88111 0.91564 0.94459 0.95068 0.97512 1.00509 1.02513 1.04384 1.05756 1.08624 1.10535 1.13897 1.16229 1.17445 1.27039 1.27450 1.30487 1.41025 1.65649 1.72835 5.87397 5.90574 5.90869 8.80297 22.26545 22.36006 22.49640 22.56778 22.59687 22.61709 22.63881 22.67337 22.76572 41.51726 41.52874 217.70443 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 Cl O O C C C C C C C C C H H H H H H H H H -0.059159 -0.296351 -0.211896 0.370457 0.250971 -0.357405 -0.337541 -0.810314 -0.102935 -0.214602 0.247531 -0.743447 0.261444 0.254172 0.229044 0.232243 0.273135 0.259784 0.251982 0.249440 0.253445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C C C C C C -0.059159 -0.296351 -0.211896 0.370457 0.250971 -0.095960 -0.083369 -0.075891 -0.102935 0.045183 0.247531 0.011419 0.00000 -1.02170690e+00 -1.41775179e-01 -6.99107756e-01 1.63595104e+02 -1.64867254e+00 1.05501980e+02 5.77546039e+00 2.25607781e+00 6.41958150e+01 -9.4455 -0.0023 -0.0015 -0.0012 1.4906 6.7437 25.2838 51.8096 71.4534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0795 51.8068 71.4486 83.0182 143.6857 160.4690 197.3752 222.8697 275.1041 291.0589 339.3124 406.6076 439.3065 451.2887 523.2968 539.2691 566.1929 584.8601 657.5195 699.5208 740.5265 815.3162 835.7805 875.4175 880.3861 944.9482 989.0176 995.8697 1039.4134 1049.4659 1081.7341 1099.7296 1153.8614 1179.9342 1224.4474 1259.5202 1373.5783 1383.2972 1391.7185 1397.9798 1452.0133 1452.2066 1461.9213 1467.6744 1483.2799 1578.9344 1611.0762 1677.2839 2985.4072 3009.4939 3068.0928 3096.1448 3096.9152 3145.6536 3158.7687 3161.0028 3182.1406 1.1850 7.4790 4.2066 2.9225 1.3212 4.3125 2.6915 5.0823 4.6773 4.5704 5.9203 5.7896 3.3444 3.2989 4.6758 3.6919 3.5069 5.2253 5.5529 4.6535 3.8881 1.7976 3.4582 1.3853 5.9921 1.3632 2.0045 1.5528 1.6543 1.5251 1.9057 2.4015 1.9743 2.9785 3.1450 1.2870 8.0428 1.2439 3.1788 1.2797 1.0581 1.0485 1.3748 1.6504 1.1600 6.3477 8.1443 9.9702 1.0367 1.0368 1.0977 1.0995 1.0973 1.1012 1.0924 1.0891 1.0978 0.0004 0.0118 0.0127 0.0119 0.0161 0.0654 0.0618 0.1487 0.2086 0.2281 0.4016 0.5640 0.3803 0.3958 0.7544 0.6326 0.6624 1.0531 1.4144 1.3416 1.2562 0.7040 1.4233 0.6255 2.7364 0.7172 1.1552 0.9073 1.0530 0.9897 1.3139 1.7112 1.5487 2.4432 2.7781 1.2029 8.9405 1.4024 3.6275 1.4735 1.3144 1.3028 1.7312 2.0945 1.5036 9.3238 12.4547 16.5260 5.4439 5.5327 6.0878 6.2100 6.2007 6.4202 6.4218 6.4116 6.5497 1.9027 0.4508 1.2614 1.1012 2.4871 2.4611 2.8802 0.6752 3.4167 3.7208 0.8812 12.3005 6.6246 3.8755 1.4586 6.6352 3.7099 3.7918 11.3994 6.3042 1.5147 42.3435 99.5504 17.5987 13.3467 1.1710 75.0597 4.0151 8.5616 7.1331 31.4682 139.3883 296.4385 151.6833 0.9496 0.2606 3.0394 65.5507 5.1473 13.8420 30.1352 19.9655 32.1193 54.2307 58.9389 6.5502 8.8501 160.7518 17.7167 1.3880 9.0153 19.5654 3.7394 9.4974 2.8826 1.6348 2.2016 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.04 -0.02 0.00 0.01 0.01 0.00 0.01 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