Gaussian 09 GINC-KIMIK2026 CBGUSER 000287006 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 169.52209999999997 0 1 AuxInfo=1/0/N:10,11,7,9,6,8,1,5,4,3,2/CRV:4.3,6.3,9.1,10.1/rA:21ClOO1O1NCCC3C3CCHHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s4s5;s9;s2;s6;s7;s7;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29146.inp" -scrdir="/scratch/" chk=000287006.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 9 10 10 10 11 11 11 7 8 11 8 9 6 9 15 7 8 12 13 14 10 16 17 18 19 20 21 1.7853 1.3741 1.4544 1.2033 1.2179 1.469 1.4066 1.0195 1.5308 1.5372 1.138 1.1085 1.1096 1.4981 1.1036 1.0987 1.0997 1.0951 1.0953 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 5 5 5 7 7 8 1 1 1 6 6 13 2 2 3 4 4 5 9 9 9 16 16 17 2 2 2 19 19 20 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 9 15 15 7 8 12 8 12 12 6 13 14 13 14 14 3 6 6 5 10 10 16 17 18 17 18 18 19 20 21 20 21 21 116.8419 120.5031 116.442 122.789 111.6027 108.7693 109.1505 109.6198 108.9361 108.7146 109.5655 108.1231 108.1245 111.199 111.0996 108.6298 123.1829 107.4993 129.3141 120.0267 125.2016 114.766 109.9275 112.6766 112.2655 107.0326 106.914 107.7252 110.0157 102.5308 108.9366 112.0056 110.8992 112.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 9 9 9 15 15 15 6 6 15 15 5 5 5 8 8 8 12 12 12 5 5 7 7 12 12 4 4 4 5 5 5 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 11 11 11 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 3 6 19 20 21 7 8 12 7 8 12 4 10 4 10 1 13 14 1 13 14 1 13 14 2 3 2 3 2 3 16 17 18 16 17 18 1.7638 -178.8705 -51.8513 -171.1577 69.9087 -118.3577 120.5783 2.1057 67.4021 -53.6619 -172.1345 3.3785 -177.4478 177.2424 -3.5839 -62.0417 57.4257 178.5515 58.5259 177.9933 -60.881 177.3694 -63.1632 57.9625 -164.9936 14.3202 72.7334 -107.9528 -46.2468 133.067 1.257 120.542 -117.6135 -177.8675 -58.5824 63.262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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= 4095 NPrTT= 20360 LenC2= 3808 LenP2D= 12866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.55D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00106 0.00329 0.00381 0.00542 0.01157 0.01940 0.02063 0.02853 0.04192 0.04474 0.04865 0.05411 0.05782 0.05836 0.06705 0.07279 0.10254 0.10601 0.13143 0.14570 0.15345 0.15771 0.16042 0.16158 0.16221 0.16588 0.16615 0.18057 0.19105 0.19900 0.22122 0.23288 0.23340 0.24951 0.25885 0.27693 0.28001 0.29469 0.30417 0.31153 0.32452 0.32849 0.32995 0.33419 0.33724 0.33850 0.34253 0.34269 0.34490 0.37249 0.37811 0.44557 0.45335 0.51133 0.87345 1.00790 RFO step: Lambda=-3.10202865D-08. 1 2 3 0.00103305 0.00000104 0.00000000 0.00000102 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 3.56466 2.61250 2.80957 2.36499 2.40406 2.75987 2.61520 1.93414 2.91546 2.89583 2.09901 2.07514 2.07596 2.87693 2.08561 2.08468 2.08520 2.08324 2.07521 2.08299 2.02331 2.10698 2.03999 2.13524 1.98475 1.88965 1.89918 1.95686 1.83083 1.89991 1.93785 1.85850 1.85040 1.92011 1.93834 1.95620 2.17154 1.92995 2.18170 2.11384 2.14454 2.02481 1.90383 1.97904 1.90353 1.90003 1.87140 1.90302 1.91990 1.82671 1.91682 1.94321 1.91219 1.94353 0.04115 -3.10139 -1.06737 3.12661 1.03858 -1.28377 2.81216 0.74974 1.90425 -0.28300 -2.34542 0.01866 -3.12546 3.11123 -0.03289 -1.12461 0.92823 3.10429 1.02637 3.07921 -1.02792 3.08552 -1.14483 1.03123 -3.07339 0.06725 1.00618 -2.13637 -1.01144 2.12920 1.04828 -3.11448 -0.99045 -2.09075 0.02968 2.15372 -0.00001 0.00001 0.00001 0.00001 0.00006 0.00002 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00007 0.00000 0.00005 0.00002 0.00004 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00006 0.00002 -0.00003 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00018 0.00022 -0.00003 0.00015 -0.00001 0.00009 -0.00026 0.00003 -0.00001 0.00000 -0.00006 0.00000 0.00004 0.00002 0.00002 0.00006 0.00003 0.00003 0.00003 0.00067 0.00065 0.00067 0.00068 0.00066 0.00068 0.00016 0.00032 0.00015 0.00031 -0.00005 0.00000 -0.00005 -0.00004 0.00001 -0.00003 -0.00007 -0.00001 -0.00006 -0.00006 -0.00002 -0.00010 -0.00005 -0.00007 -0.00003 0.00105 0.00124 0.00138 0.00089 0.00108 0.00121 0.00005 0.00000 0.00003 0.00001 0.00006 0.00006 -0.00013 0.00002 -0.00004 0.00006 -0.00001 0.00000 0.00001 -0.00011 0.00005 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00008 0.00012 0.00003 -0.00002 0.00004 -0.00004 -0.00002 0.00001 0.00003 -0.00005 -0.00005 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00003 0.00008 -0.00014 0.00006 -0.00003 0.00020 -0.00023 0.00010 -0.00017 0.00010 0.00000 0.00006 -0.00004 -0.00004 0.00003 -0.00002 0.00018 0.00014 0.00100 0.00101 0.00101 0.00012 0.00017 0.00014 -0.00030 -0.00025 -0.00028 -0.00024 -0.00032 0.00019 0.00011 -0.00003 -0.00008 -0.00001 -0.00007 -0.00012 -0.00004 -0.00009 -0.00013 -0.00006 -0.00002 -0.00005 -0.00001 -0.00005 0.00003 -0.00001 0.00027 0.00051 0.00062 0.00036 0.00060 0.00070 -0.00002 0.00000 0.00009 0.00002 0.00011 0.00007 -0.00017 0.00001 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00006 0.00003 -0.00006 0.00005 -0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00010 0.00009 0.00006 -0.00003 0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00001 -0.00003 -0.00004 -0.00002 0.00005 0.00002 0.00002 -0.00004 0.00004 -0.00032 0.00028 -0.00005 0.00034 -0.00023 0.00019 -0.00042 0.00014 -0.00001 0.00006 -0.00010 -0.00003 0.00008 0.00000 0.00019 0.00020 0.00102 0.00103 0.00105 0.00079 0.00081 0.00081 0.00038 0.00040 0.00040 -0.00008 0.00000 0.00034 0.00042 -0.00008 -0.00008 -0.00005 -0.00011 -0.00010 -0.00007 -0.00015 -0.00015 -0.00012 -0.00008 -0.00007 -0.00011 -0.00010 -0.00004 -0.00003 0.00132 0.00176 0.00199 0.00124 0.00168 0.00191 3.56463 2.61250 2.80966 2.36502 2.40416 2.75994 2.61503 1.93416 2.91544 2.89588 2.09900 2.07514 2.07597 2.87688 2.08564 2.08462 2.08524 2.08322 2.07522 2.08297 2.02332 2.10701 2.03989 2.13533 1.98481 1.88962 1.89923 1.95683 1.83080 1.89991 1.93788 1.85851 1.85037 1.92007 1.93832 1.95625 2.17155 1.92997 2.18166 2.11388 2.14422 2.02508 1.90377 1.97938 1.90329 1.90022 1.87098 1.90316 1.91989 1.82677 1.91672 1.94317 1.91227 1.94353 0.04135 -3.10119 -1.06635 3.12764 1.03963 -1.28298 2.81297 0.75055 1.90463 -0.28260 -2.34502 0.01857 -3.12546 3.11157 -0.03246 -1.12469 0.92815 3.10424 1.02627 3.07911 -1.02799 3.08536 -1.14498 1.03111 -3.07346 0.06718 1.00608 -2.13646 -1.01148 2.12917 1.04960 -3.11273 -0.98845 -2.08950 0.03136 2.15563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.004375 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.428291e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 9 10 10 10 11 11 11 7 8 11 8 9 6 9 15 7 8 12 13 14 10 16 17 18 19 20 21 1.8863 1.3825 1.4868 1.2515 1.2722 1.4605 1.3839 1.0235 1.5428 1.5324 1.1107 1.0981 1.0986 1.5224 1.1037 1.1032 1.1034 1.1024 1.0982 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 6 6 9 5 5 5 7 7 8 1 1 1 6 6 13 2 2 3 4 4 5 9 9 9 16 16 17 2 2 2 19 19 20 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 9 15 15 7 8 12 8 12 12 6 13 14 13 14 14 3 6 6 5 10 10 16 17 18 17 18 18 19 20 21 20 21 21 115.9269 120.7209 116.8829 122.3402 113.7181 108.269 108.8149 112.1198 104.8989 108.857 111.0309 106.4842 106.0204 110.0143 111.0585 112.0819 124.4199 110.5779 125.0022 121.1139 122.8732 116.0128 109.0813 113.3904 109.0641 108.8639 107.2234 109.0351 110.0021 104.6629 109.8259 111.3375 109.5604 111.356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 9 9 9 15 15 15 6 6 15 15 5 5 5 8 8 8 12 12 12 5 5 7 7 12 12 4 4 4 5 5 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 8 8 11 11 11 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 3 6 19 20 21 7 8 12 7 8 12 4 10 4 10 1 13 14 1 13 14 1 13 14 2 3 2 3 2 3 16 17 18 16 17 2.358 -177.6964 -61.1561 179.1413 59.5063 -73.5548 161.1247 42.957 109.1056 -16.2149 -134.3826 1.0689 -179.0756 178.2602 -1.8843 -64.4353 53.1838 177.8627 58.8069 176.4259 -58.8952 176.787 -65.5939 59.085 -176.0921 3.8531 57.65 -122.4048 -57.9512 121.994 60.0618 -178.4467 -56.7484 -119.7909 1.7006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 169.52209999999997 AuxInfo=1/0/N:10,11,7,9,6,8,1,5,4,3,2/CRV:4.3,6.3,9.1,10.1/rA:21ClOO1O1NCCC3C3CCHHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s4s5;s9;s2;s6;s7;s7;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.774303 0.000000 3.431799 2.268524 0.000000 5.086632 4.600252 4.507950 0.000000 3.109231 3.611683 2.824415 2.275191 0.000000 2.713158 2.349787 2.480912 2.770603 1.468970 0.000000 1.785296 2.957743 3.419074 3.836940 2.481367 1.530839 0.000000 3.062389 1.374117 1.203334 3.889306 2.444174 1.537202 2.507343 0.000000 4.426947 4.560125 3.926025 1.217936 1.406617 2.496812 3.560452 3.542759 0.000000 5.251563 5.858123 4.773107 2.414785 2.447103 3.823561 4.763554 4.694411 1.498082 0.000000 4.737538 1.454389 2.705300 5.884239 4.835801 3.721940 4.275753 2.410023 5.798111 6.989777 0.000000 3.721061 2.507428 3.240336 2.297744 2.133015 1.138012 2.183854 2.186467 2.560281 4.045760 3.918433 0.000000 2.376378 3.948522 4.380984 3.695369 2.743506 2.190760 1.108481 3.485329 3.510802 4.636519 5.320969 2.552802 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22406 0.97370 1.01211 1.08135 0.92299 1.80237 1.80035 1.78598 0.22744 0.22757 0.22842 0.91762 0.89195 0.71318 0.94735 0.92221 0.58377 1.13234 0.85933 0.94911 0.87527 1.01385 1.22995 1.19918 0.16927 0.43986 0.38979 1.13246 0.85920 0.97658 0.82715 1.27357 1.04777 1.08907 0.41757 0.33147 0.22850 1.13243 0.85928 0.97024 0.83494 1.27257 1.07405 1.07035 0.43670 0.37903 0.21090 1.15917 0.83120 0.82207 0.70769 0.97471 1.15168 0.98547 0.14746 0.42529 0.16592 1.17431 0.81409 0.72727 0.60587 0.80541 0.87873 0.92309 0.01593 0.02273 0.22843 1.17436 0.81409 0.73088 0.77551 0.98059 0.87337 0.77909 0.30791 0.12257 0.06129 1.17457 0.81393 0.80547 0.21871 0.85567 0.77960 0.83468 0.05154 0.14988 0.07426 1.17454 0.81419 0.79873 0.20319 0.86324 0.75163 0.88161 0.07133 0.13707 0.04865 1.17415 0.81431 0.72521 0.71352 0.90440 0.93368 0.92040 0.19090 0.21404 0.20966 1.17433 0.81432 0.75401 0.66491 0.73914 0.93535 0.97488 0.08609 0.17271 0.18710 0.48573 0.20709 0.50572 0.20488 0.50435 0.20835 0.48958 0.18393 0.50401 0.23719 0.50712 0.25118 0.50621 0.24709 0.51214 0.24259 0.51464 0.24992 0.51407 0.24439 1.1871 -0.5454 0.3916 1.3638 -61.2628 -73.5736 -76.9133 4.2427 -11.4582 4.1785 9.3204 -2.9903 -6.3301 4.2427 -11.4582 4.1785 12.0496 58.2445 -26.9487 -4.7405 27.2665 5.3707 -4.7728 7.4460 -18.5267 -9.9590 -1592.3891 -868.3254 -390.4308 107.5109 -52.8613 88.7147 100.2258 -11.5601 72.7037 -428.2514 -389.0630 -206.8375 32.3986 -8.9225 27.5475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52209999999997 AuxInfo=1/0/N:10,11,7,9,6,8,1,5,4,3,2/CRV:4.3,6.3,9.1,10.1/rA:21ClOO1O1NCCC3C3CCHHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s4s5;s9;s2;s6;s7;s7;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.702646 0.000000 3.759149 2.330977 0.000000 4.507295 5.086847 4.894895 0.000000 3.276639 3.648466 2.733326 2.313681 0.000000 2.833244 2.397654 2.472786 2.792416 1.460460 0.000000 1.886336 2.914501 3.560865 3.196786 2.515111 1.542793 0.000000 3.216848 1.382475 1.251501 4.246772 2.425770 1.532408 2.551260 0.000000 4.128593 4.822417 4.081824 1.272172 1.383903 2.472479 3.198749 3.717528 0.000000 5.113179 6.092429 4.881930 2.457361 2.465956 3.835398 4.568560 4.848719 1.522408 0.000000 4.681541 1.486761 2.757256 6.505795 4.858195 3.780245 4.290941 2.432909 6.122858 7.268145 0.000000 3.781904 2.643453 3.178990 2.574198 2.100728 1.110746 2.120183 2.163863 2.658740 4.112604 4.065982 0.000000 2.437141 3.934150 4.452064 2.614073 2.734850 2.178472 1.098115 3.497428 2.917986 4.260281 5.353262 2.481955 0.000000 2.430816 2.614637 3.963044 3.997603 3.457454 2.192032 1.098551 2.808122 4.166269 5.597158 3.930822 2.452488 1.821995 0.000000 3.460523 3.850420 2.298009 3.243269 1.023505 2.128919 3.184907 2.485396 2.116170 2.647657 4.823257 2.913188 3.562659 4.101539 0.000000 5.246400 6.803882 5.695366 2.782294 3.181905 4.468225 4.879530 5.597681 2.152751 1.103657 8.029004 4.798149 4.383915 5.938163 3.408924 0.000000 5.129759 6.086629 4.502693 3.369978 2.577902 4.038031 4.884496 4.746338 2.206393 1.103165 7.101093 4.506270 4.783097 5.927076 2.310800 1.795084 0.000000 6.105125 6.667727 5.501307 2.762123 3.203342 4.476859 5.349323 5.469368 2.152368 1.103439 7.834247 4.520261 5.009425 6.309377 3.428473 1.776745 1.796823 0.000000 5.465966 2.132374 2.742635 6.747204 5.048173 4.151717 4.974953 2.732902 6.289146 7.325766 1.102405 4.331317 5.993657 4.741638 4.918272 8.190755 7.092968 7.778862 0.000000 5.234543 2.059845 3.818363 7.101160 5.684905 4.454627 4.743040 3.305919 6.877558 8.122072 1.098151 4.584431 5.770079 4.141446 5.771944 8.851185 8.044474 8.669280 1.817201 0.000000 4.403415 2.130048 2.746267 6.906012 5.046649 4.116694 4.476220 2.718306 6.389109 7.427976 1.102270 4.650788 5.572834 4.217953 4.850387 8.124475 7.143243 8.102140 1.801100 1.817290 0.000000 1.2466799 0.5818053 0.4838231 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= 136 136 136 136 136 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 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 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= 4095 NPrTT= 20360 LenC2= 3795 LenP2D= 12797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.06D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.155001608039 -974.042443675160 0.112557932879 -974.324886255179 -0.282442580019 -974.349458412450 -0.024572157271 -974.410497882489 -0.061039470039 -974.412693712394 -0.002195829905 -974.412905153392 -0.000211440997 -974.413014289438 -0.000109136046 -974.413019215382 -0.000004925944 -974.413114278141 -0.000095062760 -974.413114329012 -0.000000050871 -974.413114418819 -0.000000089807 -974.413114497580 -0.000000078761 -974.413114520388 -0.000000022808 -974.413114521519 -0.000000001131 -974.413114521533 -0.000000000013 -974.413114521551 -0.000000000018 -974.413114522 17 9.713962346678e+02 -3.765590571998e+03 1.085932747138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.67025176e-01 -2.14585129e-01 1.54086322e-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 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007967063 -0.019624607 0.034323035 -0.002341658 -0.007889862 -0.016626845 -0.000369661 0.025839008 0.064155980 -0.007456436 0.019331946 -0.068663215 -0.000243718 0.000705063 -0.008517313 -0.010289760 0.010237147 -0.003465863 -0.004080975 0.002731528 -0.040772766 -0.008088920 -0.020719863 -0.056904151 0.019393391 -0.023196680 0.056559785 -0.017410688 0.007354245 0.006184897 0.005117872 0.000723606 -0.005437213 -0.000356141 -0.006342412 0.018889574 0.002428377 0.004514285 0.002635234 -0.003582662 0.002384892 0.003928120 -0.001980574 0.001438868 0.002642373 0.002414037 -0.000746971 -0.001520034 0.001300196 -0.004566370 0.001831501 0.003428893 0.001194780 0.002764448 0.002024271 0.004480454 0.002732121 0.006487064 0.002423580 0.000960528 0.005640029 -0.000272638 0.004299802 0.068663215 0.019041442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.430029359494 -974.430062109008 -0.000032749514 -974.430061889290 0.000000219718 -974.430062144070 -0.000000254780 -974.430062149707 -0.000000005637 -974.430062150799 -0.000000001092 -974.430062150809 -0.000000000010 -974.430062150850 -0.000000000041 -974.430062150847 0.000000000003 -974.430062151 9 9.708102771727e+02 -3.748171445915e+03 1.077579336858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -100.691979 -18.832885 -18.787350 -18.735932 -14.036317 -10.054698 -10.008851 -9.982221 -9.968066 -9.964844 -9.905811 -9.170653 -6.996401 -6.982893 -6.982496 -1.035876 -0.959200 -0.950941 -0.860027 -0.776893 -0.721119 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22404 0.97393 1.01241 1.08146 0.92841 1.80228 1.79593 1.78920 0.22786 0.22828 0.22871 0.91197 0.83154 0.74739 0.96846 0.86619 0.70159 1.13239 0.85929 0.95220 0.88913 0.97843 1.24621 1.19395 0.15079 0.45619 0.39904 1.13254 0.85915 0.97742 0.85691 1.29885 1.02799 1.04746 0.44653 0.34788 0.23965 1.13251 0.85922 0.97073 0.86455 1.29924 1.04282 1.03732 0.45219 0.38826 0.23888 1.15916 0.83115 0.82678 0.69950 0.95419 1.16593 0.99575 0.09427 0.47373 0.18599 1.17430 0.81409 0.73363 0.57936 0.81354 0.89391 0.90977 0.03394 0.04080 0.14205 1.17446 0.81406 0.73468 0.78171 0.99333 0.80929 0.78296 0.28244 0.09848 0.10611 1.17463 0.81394 0.80389 0.25231 0.85900 0.75337 0.82337 0.05549 0.15686 0.07603 1.17459 0.81422 0.79690 0.22565 0.86659 0.73287 0.86805 0.06761 0.14991 0.03583 1.17419 0.81433 0.72637 0.71371 0.90683 0.93493 0.89807 0.19478 0.23155 0.17545 1.17437 0.81431 0.75311 0.67715 0.71053 0.96203 0.95500 0.08359 0.18531 0.18017 0.50040 0.20471 0.50552 0.17950 0.50802 0.20626 0.48272 0.17130 0.50350 0.24121 0.51000 0.27092 0.50361 0.24287 0.50938 0.24395 0.51235 0.24808 0.50899 0.23921 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 O N C C C C C C H H H H H H H H H H -0.063476 -0.257621 -0.234378 -0.285720 -0.386468 -0.135404 -0.577536 0.231110 0.267774 -0.770208 -0.495578 0.294890 0.314979 0.285722 0.345982 0.255292 0.219077 0.253525 0.246670 0.239569 0.251798 0.00000 9.63382652e-01 6.30088052e-01 1.82658320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4487 1.6015 0.4643 2.9625 -61.7182 -75.7331 -75.5862 0.5834 -11.3012 1.4073 9.2943 -4.7206 -4.5737 0.5834 -11.3012 1.4073 49.2037 72.5790 -13.2233 -7.4272 35.1772 19.5995 0.4074 13.4230 -14.1744 -4.6037 -1716.4448 -813.5269 -351.2336 42.4801 -71.9450 27.0504 3.3423 -7.0795 -1.9627 -440.5547 -424.2373 -183.1375 -4.4997 4.1289 -5.9634 0 -974.4300622 3.282E-9 2.458E-5 6.9100885,-3.5096496,-3.4004389,0.4337482,-8.4021451,1.0462943 C01 [X(C6H10Cl1N1O3)] 0.9633827 0.6300881 0.1826583 @ -0.000000125 0.000004762 0.000007622 -0.000008665 -0.000005592 -0.000006861 0.000001802 0.000010670 0.000003151 -0.000036764 -0.000014704 -0.000055483 -0.000074785 0.000021007 -0.000028902 -0.000004436 -0.000014308 -0.000008904 0.000005160 0.000002695 0.000012075 0.000011554 -0.000002416 -0.000008392 0.000085984 -0.000003253 0.000110281 0.000042125 0.000008043 0.000026317 0.000007488 -0.000002383 0.000011293 -0.000000851 -0.000010616 -0.000000464 -0.000003579 -0.000007367 0.000013839 0.000004233 -0.000010488 0.000009354 0.000010891 0.000002179 -0.000000474 -0.000016984 0.000011297 -0.000015896 -0.000006625 0.000011048 -0.000013386 -0.000022158 -0.000003336 -0.000020420 0.000002361 -0.000002308 -0.000018195 0.000007180 0.000001646 -0.000007835 -0.000003806 0.000003424 -0.000008719 169.52209999999997 AuxInfo=1/0/N:10,11,7,9,6,8,1,5,4,3,2/CRV:4.3,6.3,9.1,10.1/rA:21ClOO1O1NCCC3C3CCHHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s4s5;s9;s2;s6;s7;s7;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000287006 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.52209999999997 0 1 AuxInfo=1/0/N:10,11,7,9,6,8,1,5,4,3,2/CRV:4.3,6.3,9.1,10.1/rA:21ClOO1O1NCCC3C3CCHHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s4s5;s9;s2;s6;s7;s7;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30288.inp" -scrdir="/scratch/" chk=000287006-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 000287006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000114 0.000028 0.008670 0.002312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.027603e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.3518054140 138 316 138 47 47 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 0 169.52209999999997 AuxInfo=1/0/N:10,11,7,9,6,8,1,5,4,3,2/CRV:4.3,6.3,9.1,10.1/rA:21ClOO1O1NCCC3C3CCHHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s4s5;s9;s2;s6;s7;s7;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.702646 0.000000 3.759149 2.330977 0.000000 4.507294 5.086847 4.894894 0.000000 3.276639 3.648465 2.733326 2.313681 0.000000 2.833244 2.397653 2.472786 2.792416 1.460460 0.000000 1.886336 2.914501 3.560864 3.196786 2.515111 1.542793 0.000000 3.216847 1.382475 1.251501 4.246771 2.425770 1.532408 2.551260 0.000000 4.128593 4.822417 4.081823 1.272172 1.383904 2.472479 3.198749 3.717529 0.000000 5.113179 6.092429 4.881930 2.457361 2.465956 3.835399 4.568560 4.848719 1.522408 0.000000 4.681541 1.486761 2.757256 6.505795 4.858194 3.780245 4.290941 2.432908 6.122858 7.268145 0.000000 3.781904 2.643453 3.178990 2.574198 2.100729 1.110746 2.120183 2.163863 2.658740 4.112605 4.065981 0.000000 2.437141 3.934150 4.452064 2.614073 2.734851 2.178472 1.098115 3.497428 2.917986 4.260281 5.353262 2.481956 0.000000 2.430816 2.614637 3.963044 3.997603 3.457454 2.192032 1.098551 2.808122 4.166269 5.597158 3.930822 2.452488 1.821996 0.000000 3.460523 3.850420 2.298009 3.243268 1.023505 2.128919 3.184907 2.485396 2.116170 2.647657 4.823257 2.913188 3.562660 4.101539 0.000000 5.246400 6.803881 5.695366 2.782293 3.181904 4.468225 4.879530 5.597681 2.152751 1.103657 8.029003 4.798150 4.383915 5.938162 3.408923 0.000000 5.129759 6.086629 4.502693 3.369978 2.577903 4.038031 4.884496 4.746338 2.206393 1.103165 7.101094 4.506270 4.783097 5.927076 2.310801 1.795084 0.000000 6.105125 6.667728 5.501307 2.762123 3.203343 4.476859 5.349323 5.469369 2.152368 1.103438 7.834247 4.520261 5.009425 6.309378 3.428473 1.776744 1.796823 0.000000 5.465965 2.132374 2.742634 6.747203 5.048172 4.151717 4.974953 2.732902 6.289146 7.325766 1.102405 4.331317 5.993657 4.741637 4.918271 8.190754 7.092968 7.778862 0.000000 5.234542 2.059845 3.818363 7.101159 5.684904 4.454627 4.743040 3.305918 6.877558 8.122072 1.098151 4.584430 5.770079 4.141445 5.771944 8.851184 8.044473 8.669280 1.817201 0.000000 4.403415 2.130048 2.746267 6.906011 5.046649 4.116694 4.476220 2.718306 6.389109 7.427976 1.102271 4.650788 5.572834 4.217953 4.850387 8.124474 7.143243 8.102140 1.801100 1.817289 0.000000 C6H10ClNO3 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 0 169.52209999999997 AuxInfo=1/0/N:10,11,7,9,6,8,1,5,4,3,2/CRV:4.3,6.3,9.1,10.1/rA:21ClOO1O1NCCC3C3CCHHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s4s5;s9;s2;s6;s7;s7;s5;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2466802 0.5818053 0.4838231 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= 4095 NPrTT= 20360 LenC2= 3795 LenP2D= 12797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.06D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.168096707256 -973.948804953176 0.219291754080 -974.331254730678 -0.382449777502 -974.366943924768 -0.035689194090 -974.424488085890 -0.057544161122 -974.428988462973 -0.004500377083 -974.429879054216 -0.000890591243 -974.429964497634 -0.000085443418 -974.429976279000 -0.000011781366 -974.430063519011 -0.000087240011 -974.430063222273 0.000000296737 -974.430063664193 -0.000000441919 -974.430063759860 -0.000000095667 -974.430063787131 -0.000000027271 -974.430063789423 -0.000000002292 -974.430063789524 -0.000000000101 -974.430063789532 -0.000000000008 -974.430063789548 -0.000000000016 -974.430063790 18 9.708102806081e+02 -3.748171537332e+03 1.077579387520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347523. 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= 9591 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= 6.48D-15 1.52D-09 XBig12= 1.25D+02 4.67D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.48D-15 1.52D-09 XBig12= 3.16D+01 1.37D+00. 63 vectors produced by pass 2 Test12= 6.48D-15 1.52D-09 XBig12= 1.17D-01 3.56D-02. 63 vectors produced by pass 3 Test12= 6.48D-15 1.52D-09 XBig12= 9.77D-05 9.84D-04. 40 vectors produced by pass 4 Test12= 6.48D-15 1.52D-09 XBig12= 1.13D-08 9.53D-06. 4 vectors produced by pass 5 Test12= 6.48D-15 1.52D-09 XBig12= 7.85D-13 1.16D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 296 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.700 1.701 73.101 0.220 1.111 84.351 148.344 3.097 111.808 -10.143 8.098 180.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT631.900S 2018-04-15T21:42:31.000+02:00 -100.69198 -18.83288 -18.78735 -18.73593 -14.03632 -10.05470 -10.00885 -9.98222 -9.96807 -9.96484 -9.90581 -9.17066 -6.99640 -6.98289 -6.98250 -1.03588 -0.95920 -0.95094 -0.86003 -0.77689 -0.72112 -0.68160 -0.65619 -0.60190 -0.54465 -0.53370 -0.48704 -0.46117 -0.44238 -0.42989 -0.42567 -0.41593 -0.40706 -0.39484 -0.38599 -0.36469 -0.35893 -0.34996 -0.34275 -0.32521 -0.31440 -0.28178 -0.26337 -0.25811 -0.25365 -0.22845 -0.20752 -0.07076 -0.03235 -0.02531 0.02103 0.05926 0.08107 0.10147 0.11091 0.11670 0.12211 0.13945 0.14613 0.15432 0.16084 0.16275 0.17109 0.17840 0.18850 0.21291 0.21932 0.22867 0.23483 0.24825 0.26312 0.27364 0.27573 0.28859 0.31035 0.31665 0.32633 0.34604 0.36513 0.37520 0.40442 0.40918 0.42296 0.44934 0.47515 0.50175 0.51905 0.57506 0.58528 0.60847 0.62804 0.63116 0.67020 0.68384 0.70381 0.73580 0.74194 0.75554 0.77612 0.81657 0.82098 0.84112 0.85100 0.87291 0.89771 0.92783 0.95034 0.99438 1.03069 1.04564 1.05821 1.06683 1.08027 1.11143 1.13387 1.15019 1.20842 1.23772 1.27953 1.45996 1.63063 1.66417 1.70064 5.90280 5.91222 5.92827 8.65758 22.35502 22.40236 22.48681 22.54975 22.59850 22.60700 31.47415 41.48185 41.51368 41.54716 217.53039 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 O N C C C C C C H H H H H H H H H H -0.063467 -0.257628 -0.234392 -0.285725 -0.386476 -0.135368 -0.577568 0.231130 0.267788 -0.770206 -0.495588 0.294883 0.314984 0.285724 0.345981 0.255291 0.219074 0.253522 0.246671 0.239570 0.251800 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 O N C C C C C C -0.063467 -0.257628 -0.234392 -0.285725 -0.040495 0.159516 0.023140 0.231130 0.267788 -0.042318 0.242452 0.00000 9.52436030e-01 -6.44984698e-01 -1.88043251e-01 1.07699772e+02 1.70114290e+00 7.31008415e+01 2.20149717e-01 1.11068021e+00 8.43512693e+01 -7.6761 -6.1307 -0.0026 -0.0019 -0.0010 13.5799 43.9510 50.8934 71.0284 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 43.9478 50.8806 71.0275 74.8348 83.9974 95.3829 117.1671 165.9599 192.2692 218.5004 274.1491 311.6853 346.2224 457.2710 505.1939 564.6361 595.2985 621.1058 624.2455 658.7499 755.3599 822.1069 913.4159 922.4835 952.7460 994.0190 1021.2182 1044.3264 1115.1138 1122.7400 1151.9693 1166.7050 1180.6206 1243.5835 1256.3385 1315.7742 1327.7498 1388.4212 1424.1583 1436.5700 1450.5902 1454.0911 1462.2626 1463.6093 1487.5786 1602.9885 1645.2175 2977.8674 2999.4421 3011.5928 3078.2440 3099.4821 3104.6767 3117.5796 3159.0168 3169.2812 3530.3078 4.7302 6.1068 2.0001 2.0658 1.8618 1.5186 4.5231 3.7042 4.5996 4.8113 5.0462 3.4055 4.0457 4.2843 3.6375 4.7829 2.8726 2.3514 2.0927 3.6321 5.8584 4.6770 2.4543 3.3064 6.0782 1.5578 2.0855 1.6571 1.2630 1.4020 1.4391 3.2992 2.1100 1.3602 1.7007 1.6221 1.5565 1.2283 1.1745 1.1120 1.0454 1.0492 1.0516 1.1489 2.0470 6.8431 9.0201 1.0808 1.0359 1.0293 1.0562 1.0979 1.1011 1.1052 1.1053 1.1124 1.0786 0.0054 0.0093 0.0059 0.0068 0.0077 0.0081 0.0366 0.0601 0.1002 0.1353 0.2235 0.1949 0.2857 0.5278 0.5470 0.8984 0.5998 0.5344 0.4805 0.9287 1.9694 1.8624 1.2065 1.6578 3.2507 0.9069 1.2814 1.0648 0.9254 1.0413 1.1252 2.6460 1.7328 1.2393 1.5816 1.6545 1.6167 1.3951 1.4035 1.3520 1.2961 1.3071 1.3248 1.4500 2.6689 10.3601 14.3850 5.6470 5.4907 5.5004 5.8966 6.2144 6.2535 6.3290 6.4991 6.5830 7.9199 2.0922 0.5211 11.8590 0.9153 3.6575 0.4763 9.5227 4.1949 1.7209 14.5138 9.8478 2.7755 12.5953 15.5943 9.3063 18.1018 64.9583 6.4686 64.8756 4.0893 3.7412 13.2982 15.0751 3.2649 35.8150 3.3205 9.4175 14.2851 0.0078 0.9610 2.1336 248.8510 21.1594 12.8974 6.8411 123.1180 59.5230 63.2716 13.5522 45.7069 16.0016 15.0538 14.7636 76.0025 231.7663 210.3768 121.3486 14.7027 8.0046 25.3726 8.1652 7.7187 18.0459 20.0110 12.0715 2.0128 65.3284 17 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.14 0.07 -0.06 -0.07 -0.04 0.04 -0.03 0.10 -0.04 0.02 -0.25 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