Gaussian 09 GINC-KIMIK2103 CBGUSER 000139879 EM64L-G09RevD.01 15-Jul-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 163.5374 0 1 AuxInfo=1/0/N:10,9,7,8,4,5,6,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21854.inp" -scrdir="/scratch/" chk=000139879.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 10 10 10 6 11 18 11 6 7 10 6 8 11 9 12 9 13 14 15 16 17 1.7327 1.3598 0.9811 1.2331 1.395 1.3949 1.4948 1.395 1.3949 1.4583 1.3949 1.0868 1.3947 1.0871 1.0862 1.0951 1.095 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 6 6 8 1 1 4 4 4 9 5 5 9 7 7 8 4 4 4 15 15 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 7 10 10 8 11 11 4 5 5 9 12 12 9 13 13 8 14 14 15 16 17 16 17 17 3 5 5 111.8629 119.9948 121.8791 118.1262 120.0049 122.1614 117.8336 119.8629 120.1416 119.9955 120.0012 121.0654 118.9334 119.9979 120.9615 119.0401 120.0058 119.9934 120.0008 110.6112 110.6106 111.8706 109.5506 107.0273 107.0348 122.4024 112.3268 125.2708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 8 8 4 4 12 12 5 5 13 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 3 5 1 5 1 5 9 12 9 12 15 16 17 15 16 17 1 4 1 4 9 13 9 13 2 3 2 3 8 14 8 14 7 14 7 14 -0.0463 -179.9831 179.9435 -0.0002 -0.055 -179.9986 -0.0052 -179.9794 179.9933 0.0191 -60.7382 60.8235 -179.9528 119.2633 -119.1749 0.0487 -179.9381 0.0053 -0.0496 179.8939 -0.0052 179.7107 -179.8984 -0.1826 119.9355 -59.999 -60.1736 119.8918 0.0053 -179.9282 179.9801 0.0466 -0.0002 179.9333 -179.7215 0.212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3373 LenP2D= 11766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.88D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00691 0.01604 0.01619 0.01994 0.02113 0.02156 0.02156 0.02157 0.02164 0.02219 0.02413 0.06393 0.07221 0.07290 0.14608 0.15623 0.15997 0.16006 0.16018 0.16134 0.16229 0.18650 0.21467 0.22943 0.23964 0.24776 0.25428 0.27003 0.29043 0.32042 0.33590 0.34227 0.34244 0.34422 0.35171 0.35273 0.35449 0.39663 0.42814 0.43263 0.45652 0.46581 0.48792 0.50744 0.51447 0.59387 0.91148 RFO step: Lambda=-1.82613095D-08. 1 2 0.00055274 0.00000036 0.00000038 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.44074 2.67157 1.87919 2.36410 2.68542 2.67842 2.86256 2.69129 2.69214 2.82117 2.66774 2.07114 2.65383 2.06337 2.06829 2.08831 2.08845 2.08354 1.88041 2.05194 2.13041 2.10084 2.05842 2.15674 2.06802 2.02766 2.12170 2.13381 2.12112 2.06799 2.09407 2.11033 2.05924 2.11362 2.09075 2.09732 2.09511 1.94347 1.94344 1.93061 1.85851 1.89286 1.89241 2.09985 1.94222 2.24111 0.00129 -3.13860 3.13967 0.00027 -0.00174 -3.14114 -0.00125 3.14076 3.14016 -0.00101 -1.03091 1.04049 -3.13709 2.11087 -2.10091 0.00469 -3.13813 0.00114 0.00619 -3.13771 -0.00164 3.14056 3.13736 -0.00363 -3.11702 0.02645 0.02732 -3.11239 0.00077 -3.14081 -3.14124 0.00036 0.00072 -3.14088 -3.14149 0.00009 -0.00002 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -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 -0.00008 0.00008 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00019 0.00018 0.00001 0.00015 -0.00002 0.00005 0.00003 0.00008 0.00006 -0.00023 -0.00022 -0.00021 -0.00026 -0.00025 -0.00024 -0.00026 -0.00007 -0.00037 -0.00018 0.00009 0.00006 0.00019 0.00017 -0.00120 -0.00137 -0.00131 -0.00148 -0.00003 -0.00005 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00006 0.00000 -0.00005 -0.00005 0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00007 -0.00003 -0.00003 0.00015 -0.00015 0.00000 0.00001 0.00001 -0.00002 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00012 -0.00011 -0.00001 -0.00005 0.00005 0.00009 -0.00003 0.00008 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00014 -0.00012 -0.00012 -0.00015 -0.00013 -0.00013 -0.00010 0.00003 -0.00009 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 0.00005 -0.00005 0.00006 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00012 0.00014 0.00001 -0.00003 -0.00005 0.00002 0.00000 -0.00004 -0.00004 -0.00011 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00008 -0.00007 -0.00001 0.00020 -0.00017 -0.00003 0.00001 0.00001 -0.00002 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00011 -0.00011 0.00000 -0.00009 -0.00014 0.00028 -0.00003 0.00024 -0.00007 0.00005 0.00005 0.00009 0.00009 -0.00037 -0.00034 -0.00033 -0.00041 -0.00038 -0.00038 -0.00036 -0.00004 -0.00046 -0.00014 0.00008 0.00005 0.00018 0.00015 -0.00126 -0.00132 -0.00136 -0.00142 -0.00001 -0.00006 -0.00001 -0.00006 -0.00006 -0.00001 -0.00003 0.00002 3.44062 2.67171 1.87919 2.36406 2.68537 2.67844 2.86257 2.69125 2.69209 2.82106 2.66774 2.07113 2.65385 2.06339 2.06829 2.08831 2.08844 2.08354 1.88037 2.05193 2.13041 2.10085 2.05850 2.15667 2.06801 2.02787 2.12153 2.13379 2.12113 2.06801 2.09405 2.11027 2.05926 2.11366 2.09076 2.09732 2.09511 1.94346 1.94345 1.93063 1.85854 1.89283 1.89240 2.09996 1.94211 2.24111 0.00120 -3.13874 3.13994 0.00024 -0.00151 -3.14120 -0.00120 3.14081 3.14025 -0.00092 -1.03128 1.04015 -3.13743 2.11047 -2.10129 0.00432 -3.13849 0.00110 0.00573 -3.13785 -0.00156 3.14061 3.13754 -0.00348 -3.11828 0.02513 0.02596 -3.11381 0.00076 -3.14087 -3.14125 0.00030 0.00066 -3.14089 -3.14152 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000012 0.003553 0.000553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.060131e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 10 10 10 6 11 18 11 6 7 10 6 8 11 9 12 9 13 14 15 16 17 1.8208 1.4137 0.9944 1.251 1.4211 1.4174 1.5148 1.4242 1.4246 1.4929 1.4117 1.096 1.4043 1.0919 1.0945 1.1051 1.1052 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 7 6 6 8 1 1 4 4 4 9 5 5 9 7 7 8 4 4 4 15 15 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 7 10 10 8 11 11 4 5 5 9 12 12 9 13 13 8 14 14 15 16 17 16 17 17 3 5 5 107.7394 117.5672 122.0637 120.3691 117.9388 123.5723 118.4886 116.1766 121.5647 122.2586 121.5311 118.4873 119.9816 120.9127 117.9855 121.1017 119.7914 120.1677 120.0409 111.3528 111.3512 110.6157 106.485 108.4527 108.4274 120.3126 111.2811 128.4062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 8 8 4 4 12 12 5 5 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 3 5 1 5 1 5 9 12 9 12 15 16 17 15 16 17 1 4 1 4 9 13 9 13 2 3 2 3 8 14 8 14 7 14 7 0.0737 -179.8285 179.8896 0.0155 -0.0998 -179.9738 -0.0715 179.9523 179.918 -0.0581 -59.0668 59.6158 -179.7421 120.9442 -120.3732 0.2689 -179.8018 0.0655 0.3549 -179.7777 -0.0942 179.9406 179.7572 -0.208 -178.5921 1.5157 1.5654 -178.3267 0.0442 -179.9553 -179.98 0.0205 0.0415 -179.959 -179.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.5374 AuxInfo=1/0/N:10,9,7,8,4,5,6,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.001921 0.000000 3.177343 2.273033 0.000000 2.712017 4.602120 4.437942 0.000000 2.715780 2.341404 2.392431 2.416107 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97467 1.00918 1.09239 0.91738 1.80269 1.78397 1.80200 0.22659 0.22831 0.22736 0.93073 0.69027 0.91407 0.89996 0.55452 0.94497 1.13230 0.85943 0.95356 0.86685 1.05194 1.24239 1.17941 0.24134 0.47193 0.39267 1.13252 0.85916 0.97705 0.85218 1.24970 1.03374 1.10093 0.38077 0.30705 0.31685 1.17434 0.81394 0.76031 0.30376 0.90738 0.92903 0.77221 -0.27939 -0.14536 0.18921 1.17422 0.81389 0.75994 0.31621 0.90114 0.93385 0.82643 -0.14641 -0.26817 0.19709 1.17431 0.81375 0.73638 0.76662 0.95670 0.80192 0.85224 0.19844 0.01244 0.26065 1.17437 0.81402 0.75612 0.53306 0.94795 0.91786 0.76350 0.21613 0.07818 0.23660 1.17435 0.81402 0.75505 0.53971 0.94494 0.92110 0.76717 0.13963 0.08433 0.23018 1.17437 0.81412 0.75704 0.49532 0.92229 0.94732 0.75851 -0.04602 0.15207 0.23815 1.17414 0.81430 0.72363 0.71751 0.89701 0.92170 0.93793 0.18710 0.20288 0.23301 1.17452 0.81382 0.80587 0.22706 0.92140 0.77738 0.79010 0.15570 0.17270 0.10980 0.51934 0.23137 0.51704 0.22583 0.51944 0.24018 0.51010 0.24384 0.50992 0.24191 0.51504 0.25748 0.47744 0.13638 -1.5920 2.0946 -1.1254 2.8615 -58.3192 -67.8857 -75.0119 3.4307 -5.1046 3.2654 8.7530 -0.8135 -7.9396 3.4307 -5.1046 3.2654 28.4981 62.7943 3.7175 -3.8309 27.9995 -20.1154 2.0286 11.9285 3.2404 6.4416 -1153.0339 -871.4144 -151.1617 10.0221 -82.7220 -27.1682 -2.8503 1.6094 -8.0581 -382.5239 -267.5078 -186.4551 12.7039 -1.3011 2.4722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:10,9,7,8,4,5,6,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.624056 0.000000 2.951177 2.312794 0.000000 2.759966 4.885368 4.481740 0.000000 2.838694 2.399882 2.472714 2.491602 0.000000 1.820762 3.751362 3.064711 1.421061 1.424170 0.000000 4.080490 4.987829 5.221839 1.417360 2.837616 2.427464 0.000000 4.143221 2.686549 3.699042 2.850691 1.424617 2.441104 2.436208 0.000000 4.633519 4.088818 4.919049 2.468725 2.461163 2.813846 1.411705 1.404347 0.000000 3.048614 6.279873 5.503194 1.514803 3.886239 2.568957 2.544498 4.365358 3.851778 0.000000 3.217567 1.413734 1.251025 3.876877 1.492901 2.570697 4.329678 2.507429 3.808453 5.139381 0.000000 4.926048 6.048243 6.304325 2.166097 3.933612 3.419094 1.095998 3.429430 2.177266 2.727683 5.425612 0.000000 5.001253 2.247801 3.921877 3.942435 2.163703 3.423614 3.434174 1.091889 2.179125 5.457169 2.671827 4.343106 0.000000 5.727814 4.696257 5.852871 3.456465 3.451420 3.908334 2.178016 2.170036 1.094494 4.721927 4.676981 2.509419 2.516327 0.000000 2.943256 6.570438 5.559424 2.175976 4.244741 2.893541 3.284165 4.883110 4.507397 1.105084 5.353649 3.505213 5.953765 5.405418 0.000000 2.949460 6.565169 5.576172 2.176013 4.246934 2.897079 3.280918 4.882118 4.504299 1.105160 5.358941 3.500313 5.952531 5.401048 1.770794 0.000000 4.148270 7.049027 6.497904 2.164807 4.656352 3.473117 2.626539 4.854259 4.036979 1.102560 6.016860 2.342730 5.928050 4.711061 1.791135 1.790911 0.000000 5.087879 0.994422 2.351894 5.737392 3.250918 4.505496 5.943879 3.678183 5.081567 7.070130 1.960666 7.015100 3.206038 5.681971 7.293320 7.291443 7.899559 0.000000 1.3003176 0.8819861 0.5272961 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3350 LenP2D= 11659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.21D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.621280501334 -918.591447538182 0.029832963152 -918.778038134071 -0.186590595889 -918.788218527585 -0.010180393515 -918.886071157935 -0.097852630350 -918.889711212504 -0.003640054569 -918.890447728944 -0.000736516440 -918.890534132283 -0.000086403339 -918.890537480183 -0.000003347900 -918.890527751478 0.000009728706 -918.890527601465 0.000000150013 -918.890527834040 -0.000000232575 -918.890527964234 -0.000000130194 -918.890527966432 -0.000000002199 -918.890527967340 -0.000000000908 -918.890527967365 -0.000000000025 -918.890527967371 -0.000000000006 -918.890527967 17 9.161821687147e+02 -3.511604796904e+03 1.003259181108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 2818572288 MDV= 2779968552 LenX= 2779968552 LenY= 2779950687 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.26348139e-01 8.24079559e-01 -4.42761152e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.007895958 -0.038067670 -0.003841279 0.001723005 0.019082601 -0.024595308 0.015785700 -0.018084029 0.020548201 -0.021358237 -0.008443554 -0.000603944 -0.000008359 0.006010445 -0.003664608 -0.004617564 0.023732223 0.004692728 0.001428913 0.011766845 0.000576412 -0.001192652 0.013957076 -0.000505488 -0.001731838 0.011531840 0.002184106 -0.005857734 -0.003988629 -0.000685321 -0.000070779 -0.007203584 0.005445465 -0.006016801 -0.001998609 -0.000380137 0.005757534 0.001095033 -0.001095133 -0.000966156 0.005942277 0.000610388 0.000436529 -0.007761181 -0.003122993 0.000443805 -0.008125856 0.002010966 -0.003126232 0.004080663 0.000237336 0.011474907 -0.003525889 0.002188607 0.038067670 0.010291428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.903866249670 -918.904672346712 -0.000806097042 -918.904678229426 -0.000005882714 -918.904678218702 0.000000010724 -918.904679465297 -0.000001246594 -918.904751619530 -0.000072154234 -918.904751737005 -0.000000117475 -918.904751552409 0.000000184596 -918.904751767735 -0.000000215326 -918.904751768603 -0.000000000868 -918.904751768722 -0.000000000120 -918.904751768737 -0.000000000014 -918.904751768720 0.000000000016 -918.904751769 13 9.154034132450e+02 -3.484275794811e+03 9.901850080150e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 2818572288 MDV= 2779968552 LenX= 2779968552 LenY= 2779950687 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.706606 -18.810588 -18.768402 -10.043987 -9.982632 -9.949193 -9.942976 -9.930038 -9.927302 -9.925033 -9.904342 -9.185628 -7.011561 -6.998159 -6.996574 -1.017778 -0.936642 -0.823664 -0.769518 -0.730905 -0.690742 -0.638310 -0.611419 -0.551985 -0.539035 -0.476422 -0.447716 -0.440432 -0.411026 -0.406274 -0.402595 -0.386627 -0.384851 -0.359012 -0.346371 -0.337457 -0.337104 -0.321452 -0.298683 -0.276536 -0.274652 -0.245982 -0.229625 -0.226855 -0.098252 -0.055612 -0.019990 -0.006906 0.039498 0.090500 0.096577 0.102869 0.123384 0.130175 0.138165 0.149079 0.166049 0.168551 0.187945 0.212789 0.225759 0.235396 0.247753 0.248899 0.259269 0.260801 0.287867 0.294693 0.329497 0.337768 0.344070 0.355539 0.371642 0.373629 0.378029 0.389250 0.403588 0.411230 0.416854 0.432618 0.446582 0.465004 0.511280 0.514138 0.525989 0.545750 0.588286 0.597756 0.620797 0.643051 0.652126 0.682273 0.702910 0.709541 0.738759 0.773447 0.788376 0.800727 0.832410 0.879261 0.896663 0.919712 0.935632 0.979359 1.009970 1.039781 1.059357 1.082351 1.097209 1.141197 1.176176 1.194891 1.287153 1.304253 1.443466 1.580191 1.718030 5.879603 5.913580 5.964239 8.864194 22.241044 22.481597 22.539047 22.575867 22.613747 22.654964 22.672750 22.764223 41.456259 41.542630 217.773253 137.016790 29.116353 29.116810 15.957010 15.955419 15.954175 15.955684 15.954907 15.954251 15.955299 15.955861 21.398145 20.478868 20.496881 20.498376 2.500239 2.853568 1.813253 2.314418 1.595709 1.947901 1.553961 1.751223 1.578262 1.778825 1.403783 1.669715 1.435184 2.256893 1.343765 1.631441 1.103835 1.578159 1.306682 1.992121 1.491508 1.282549 1.711097 1.728594 2.408431 2.344699 1.356121 1.607350 2.597592 1.841176 1.513414 2.721676 1.960187 1.633551 1.908842 1.174502 1.259345 1.564743 1.458035 1.473586 1.702498 1.438801 0.886599 1.675731 1.211928 1.304215 1.419773 1.550127 1.170616 1.292823 1.751358 1.557638 1.289025 1.829717 1.847793 1.430645 2.183586 1.920673 1.426503 2.368077 2.110164 1.886911 1.537548 2.312408 2.316659 1.530584 1.982673 1.644929 2.162197 2.823800 2.633609 2.589082 2.835066 2.590087 2.445547 2.679496 2.784827 3.152744 2.640223 2.768134 2.416773 2.609762 2.503599 3.112369 3.101541 3.015539 2.942021 3.000873 3.019892 3.009665 2.831891 2.533324 2.968349 2.724907 2.997629 2.661109 3.595367 2.969517 2.748013 2.979369 4.825507 5.203928 16.517968 16.578580 16.505532 34.893096 57.411786 57.403737 57.409320 57.405833 57.397311 57.386874 57.396306 57.382376 105.853780 105.841394 561.994096 9.154034132450D+02 PT991.300S 2017-07-15T04:14:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H 0.033115 -0.391819 -0.209942 0.574585 0.491806 -0.573453 -0.437781 -0.370477 -0.213176 -0.809206 0.051655 0.249297 0.257124 0.240378 0.246057 0.248172 0.227479 0.386185 0.00000 -9.94919 -9.94298 -9.93004 -9.92730 -9.92503 -9.90434 -9.18563 -7.01156 -6.99816 -6.99657 -1.01778 -0.93664 -0.82366 -0.76952 -0.73091 -0.69074 -0.63831 -0.61142 -0.55198 -0.53903 -0.47642 -0.44772 -0.44043 -0.41103 -0.40627 -0.40259 -0.38663 -0.38485 -0.35901 -0.34637 -0.33746 -0.33710 -0.32145 -0.29868 -0.27654 -0.27465 -0.24598 -0.22963 -0.22685 -0.09825 -0.05561 -0.01999 -0.00691 0.03950 0.09050 0.09658 0.10287 0.12338 0.13017 0.13817 0.14908 0.16605 0.16855 0.18794 0.21279 0.22576 0.23540 0.24775 0.24890 0.25927 0.26080 0.28787 0.29469 0.32950 0.33777 0.34407 0.35554 0.37164 0.37363 0.37803 0.38925 0.40359 0.41123 0.41685 0.43262 0.44658 0.46500 0.51128 0.51414 0.52599 0.54575 0.58829 0.59776 0.62080 0.64305 0.65213 0.68227 0.70291 0.70954 0.73876 0.77345 0.78838 0.80073 0.83241 0.87926 0.89666 0.91971 0.93563 0.97936 1.00997 1.03978 1.05936 1.08235 1.09721 1.14120 1.17618 1.19489 1.28715 1.30425 1.44347 1.58019 1.71803 5.87960 5.91358 5.96424 8.86419 22.24104 22.48160 22.53905 22.57587 22.61375 22.65496 22.67275 22.76422 41.45626 41.54263 217.77325 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 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 -100.70661 -18.81059 -18.76840 -10.04399 -9.98263 -9.94919 -9.94298 -9.93004 -9.92730 -9.92503 -9.90434 -9.18563 -7.01156 -6.99816 -6.99657 -1.01778 -0.93664 -0.82366 -0.76952 -0.73091 -0.69074 -0.63831 -0.61142 -0.55198 -0.53903 -0.47642 -0.44772 -0.44043 -0.41103 -0.40627 -0.40259 -0.38663 -0.38485 -0.35901 -0.34637 -0.33746 -0.33710 -0.32145 -0.29868 -0.27654 -0.27465 -0.24598 -0.22963 -0.22685 -0.09825 -0.05561 -0.01999 -0.00691 0.03950 0.09050 0.09658 0.10287 0.12338 0.13017 0.13817 0.14908 0.16605 0.16855 0.18794 0.21279 0.22576 0.23540 0.24775 0.24890 0.25927 0.26080 0.28787 0.29469 0.32950 0.33777 0.34407 0.35554 0.37164 0.37363 0.37803 0.38925 0.40359 0.41123 0.41685 0.43262 0.44658 0.46500 0.51128 0.51414 0.52599 0.54575 0.58829 0.59776 0.62080 0.64305 0.65213 0.68227 0.70291 0.70954 0.73876 0.77345 0.78838 0.80073 0.83241 0.87926 0.89666 0.91971 0.93563 0.97936 1.00997 1.03978 1.05936 1.08235 1.09721 1.14120 1.17618 1.19489 1.28715 1.30425 1.44347 1.58019 1.71803 5.87960 5.91358 5.96424 8.86419 22.24104 22.48160 22.53905 22.57587 22.61375 22.65496 22.67275 22.76422 41.45626 41.54263 217.77325 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00137 0.00000 -0.00015 0.00033 0.00075 0.01602 0.02530 0.00243 0.01511 0.00704 0.00528 -0.00333 0.00768 0.00482 -0.00547 -0.00069 -0.00164 -0.00020 0.00617 0.00014 0.00378 0.00073 0.00120 -0.00029 -0.00012 0.00154 -0.00002 0.00001 0.00007 0.00002 -0.00005 0.00126 0.00000 -0.00003 -0.01054 -0.00013 -0.00147 0.00006 -0.00017 0.00383 -0.00061 -0.00066 0.00172 -0.00105 -0.00317 -0.00006 -0.00183 0.00314 -0.00625 -0.00007 -0.00070 0.00531 -0.00007 0.00014 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-0.15543 -0.00085 -0.24278 -0.42641 0.02260 -0.00496 0.03287 -0.32204 -0.05993 0.63056 -0.29406 0.00307 0.37594 0.10586 -0.00522 -0.34174 0.29401 -0.00244 0.26896 -0.06723 0.00035 0.00580 0.21816 0.16978 0.00281 -0.68525 0.00175 0.07810 -0.16025 0.01307 0.02686 0.08562 -0.06918 -0.11643 0.02673 -0.26294 0.01105 0.27812 -0.04448 0.20340 -0.12496 0.71347 -1.71336 -0.09435 -0.19447 -0.12402 -0.20273 -0.05011 1.09926 0.32252 0.00269 -0.04130 -0.58468 -0.64301 0.17668 0.05291 -0.09998 -0.23766 0.14138 -0.15356 -0.30936 -0.00060 -0.00578 -0.00588 -0.00919 -0.02624 0.07475 0.01508 0.05423 0.00827 0.02603 0.02811 0.01718 -0.01317 -0.00152 -0.00224 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22400 0.97500 1.00942 1.09627 0.91725 1.80384 1.78179 1.80162 0.22660 0.22898 0.22778 0.94400 0.65612 0.90460 0.92007 0.56882 0.96007 1.13236 0.85939 0.95202 0.89389 1.00992 1.16215 1.27204 0.24516 0.40053 0.52441 1.13256 0.85911 0.97894 0.85745 1.26309 1.09465 1.01106 0.39858 0.25454 0.37232 1.17441 0.81399 0.76003 0.34733 0.89460 0.91669 0.76418 -0.26693 -0.13768 0.19856 1.17431 0.81396 0.75212 0.42293 0.88069 0.91736 0.81940 -0.09385 -0.26063 0.23066 1.17449 0.81374 0.73695 0.80466 0.94275 0.76264 0.82010 0.16244 -0.00388 0.25217 1.17443 0.81404 0.75796 0.54750 0.94415 0.90959 0.74626 0.20915 0.06061 0.24073 1.17440 0.81401 0.75618 0.57367 0.95207 0.91737 0.73618 0.07477 0.10438 0.22194 1.17439 0.81414 0.75502 0.51447 0.91471 0.94261 0.75740 -0.03912 0.13846 0.24213 1.17418 0.81433 0.72257 0.72588 0.88664 0.91371 0.93490 0.18674 0.20187 0.23503 1.17463 0.81386 0.80405 0.23833 0.89428 0.81307 0.73235 0.14050 0.09743 0.17870 0.51519 0.24294 0.51024 0.19973 0.51461 0.24771 0.50519 0.24428 0.50517 0.24438 0.51195 0.26653 0.47195 0.14104 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H 0.009930 -0.451877 -0.222301 0.534827 0.343043 -0.466063 -0.404409 -0.324977 -0.214220 -0.795850 0.112795 0.241872 0.290031 0.237684 0.250528 0.250449 0.221526 0.387012 0.00000 -8.10245624e-01 1.07160245e+00 5.82072878e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0594 2.7237 0.1479 3.4179 -58.4323 -71.3861 -72.6015 5.0496 -0.1934 -0.5387 9.0410 -3.9129 -5.1282 5.0496 -0.1934 -0.5387 32.4963 72.7502 15.8546 -13.1947 36.7513 4.7883 8.6455 13.8083 6.5900 -1.9906 -1197.0362 -993.2627 -86.2059 20.1596 14.9842 -43.4017 -11.1141 24.9623 -10.6912 -436.2457 -267.6957 -195.5255 -8.0118 9.9818 -7.7836 0 -918.9047518 5.032E-9 1.709E-5 6.7217873,-2.9091112,-3.8126761,3.7542469,-0.1437725,-0.4004975 C01 [X(C8H7Cl1O2)] -0.8102456 1.0716025 0.0582073 @ 0.000032969 0.000024732 0.000005238 -0.000002661 0.000066309 0.000007448 -0.000017301 0.000023669 0.000012445 0.000002284 0.000006897 -0.000002372 -0.000025004 0.000017960 0.000003949 -0.000005440 -0.000024620 0.000012407 0.000006208 0.000001017 -0.000012090 0.000022355 -0.000015053 -0.000007008 -0.000022545 -0.000002926 -0.000002924 0.000006439 -0.000011569 0.000005463 0.000002349 -0.000061370 -0.000002559 -0.000006269 -0.000010990 -0.000007284 -0.000005807 0.000009935 -0.000003305 -0.000012763 -0.000003218 -0.000010349 0.000008943 -0.000010277 -0.000001842 0.000009169 -0.000007432 -0.000000446 0.000002934 -0.000013063 -0.000001641 0.000004140 0.000010000 0.000004871 163.5374 AuxInfo=1/0/N:10,9,7,8,4,5,6,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000139879 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:10,9,7,8,4,5,6,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27900.inp" -scrdir="/scratch/" chk=000139879-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 000139879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000146 0.000045 0.090252 0.016782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.717720e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.7826227767 132 304 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:10,9,7,8,4,5,6,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.624056 0.000000 2.951177 2.312795 0.000000 2.759965 4.885368 4.481740 0.000000 2.838693 2.399881 2.472714 2.491603 0.000000 1.820762 3.751362 3.064711 1.421061 1.424170 0.000000 4.080491 4.987829 5.221839 1.417361 2.837617 2.427465 0.000000 4.143220 2.686548 3.699042 2.850690 1.424617 2.441104 2.436207 0.000000 4.633519 4.088817 4.919048 2.468725 2.461164 2.813846 1.411705 1.404346 0.000000 3.048614 6.279873 5.503194 1.514803 3.886239 2.568957 2.544499 4.365358 3.851778 0.000000 3.217566 1.413735 1.251025 3.876877 1.492900 2.570697 4.329678 2.507429 3.808452 5.139381 0.000000 4.926048 6.048243 6.304325 2.166097 3.933613 3.419095 1.095998 3.429430 2.177266 2.727683 5.425612 0.000000 5.001253 2.247801 3.921877 3.942436 2.163703 3.423615 3.434174 1.091890 2.179125 5.457169 2.671827 4.343106 0.000000 5.727814 4.696257 5.852871 3.456466 3.451420 3.908334 2.178016 2.170036 1.094494 4.721928 4.676981 2.509420 2.516327 0.000000 2.943256 6.570437 5.559424 2.175975 4.244741 2.893540 3.284165 4.883109 4.507397 1.105084 5.353648 3.505212 5.953765 5.405417 0.000000 2.949460 6.565168 5.576171 2.176012 4.246933 2.897079 3.280919 4.882117 4.504299 1.105161 5.358941 3.500313 5.952532 5.401048 1.770794 0.000000 4.148270 7.049027 6.497904 2.164807 4.656352 3.473117 2.626539 4.854258 4.036980 1.102560 6.016860 2.342729 5.928050 4.711061 1.791135 1.790912 0.000000 5.087879 0.994423 2.351894 5.737391 3.250917 4.505495 5.943879 3.678183 5.081567 7.070130 1.960666 7.015100 3.206038 5.681971 7.293319 7.291443 7.899558 0.000000 C8H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:10,9,7,8,4,5,6,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1s4s5;s4;s5;s7s8;s4;s2s3s5;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 1.3003176 0.8819862 0.5272961 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= 3570 NPrTT= 18017 LenC2= 3350 LenP2D= 11659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.21D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.654901574197 -918.603234963077 0.051666611121 -918.802671520385 -0.199436557309 -918.780828309949 0.021843210436 -918.887139458208 -0.106311148259 -918.903592754949 -0.016453296741 -918.904508957295 -0.000916202347 -918.904657722924 -0.000148765629 -918.904666988137 -0.000009265213 -918.904700949724 -0.000033961588 -918.904699899620 0.000001050104 -918.904701281234 -0.000001381614 -918.904701259908 0.000000021327 -918.904701286919 -0.000000027012 -918.904701291336 -0.000000004417 -918.904701291437 -0.000000000101 -918.904701291451 -0.000000000013 -918.904701291449 0.000000000002 -918.904701291 18 9.154037513693e+02 -3.484276708768e+03 9.901856333306e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 3.05D+02 1.02D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 1.17D+02 2.78D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 9.07D-01 2.07D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 9.40D-04 4.08D-03. 41 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 2.08D-07 5.10D-05. 9 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 3.22D-11 1.32D-06. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 6.26D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-15 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.069 -2.831 127.098 0.010 0.076 44.649 236.502 -11.351 285.005 -0.002 0.684 65.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT512.100S 2017-07-15T04:16:40.000+02:00 -100.70659 -18.81059 -18.76841 -10.04398 -9.98262 -9.94918 -9.94296 -9.93002 -9.92729 -9.92502 -9.90434 -9.18561 -7.01155 -6.99814 -6.99656 -1.01778 -0.93664 -0.82365 -0.76951 -0.73090 -0.69074 -0.63830 -0.61141 -0.55198 -0.53903 -0.47642 -0.44771 -0.44042 -0.41102 -0.40627 -0.40259 -0.38662 -0.38484 -0.35901 -0.34637 -0.33745 -0.33709 -0.32144 -0.29868 -0.27653 -0.27464 -0.24597 -0.22962 -0.22686 -0.09825 -0.05560 -0.01997 -0.00690 0.03950 0.09050 0.09659 0.10289 0.12339 0.13019 0.13817 0.14909 0.16606 0.16859 0.18796 0.21282 0.22577 0.23546 0.24775 0.24895 0.25933 0.26082 0.28789 0.29479 0.32953 0.33777 0.34408 0.35556 0.37164 0.37362 0.37803 0.38934 0.40360 0.41127 0.41693 0.43263 0.44659 0.46501 0.51128 0.51415 0.52598 0.54578 0.58831 0.59776 0.62078 0.64301 0.65213 0.68231 0.70291 0.70953 0.73874 0.77343 0.78838 0.80073 0.83241 0.87928 0.89670 0.91973 0.93564 0.97939 1.01003 1.03978 1.05937 1.08234 1.09725 1.14118 1.17619 1.19494 1.28717 1.30425 1.44346 1.58021 1.71805 5.87961 5.91362 5.96423 8.86421 22.24106 22.48160 22.53906 22.57588 22.61375 22.65498 22.67276 22.76424 41.45626 41.54263 217.77327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H 0.010024 -0.451875 -0.222327 0.535002 0.343293 -0.466275 -0.404419 -0.325174 -0.214271 -0.795816 0.112772 0.241851 0.290084 0.237686 0.250508 0.250430 0.221502 0.387006 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C 0.010024 -0.064870 -0.222327 0.535002 0.343293 -0.466275 -0.162568 -0.035090 0.023415 -0.073376 0.112772 0.00000 -6.24421753e-01 1.19075614e+00 8.69902713e-03 1.31069488e+02 -2.83069612e+00 1.27097947e+02 9.92000978e-03 7.59833568e-02 4.46485493e+01 -9.6157 -4.8788 -0.0021 0.0012 0.0022 5.2456 9.8351 81.4368 148.6611 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8294 81.4364 148.6606 194.3240 195.2903 244.3308 256.6969 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