Gaussian 09 GINC-KIMIK2124 CBGUSER 000084180 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 173.55539999999996 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClO1NC3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s3;s6;s7;s1s10s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7823.inp" -scrdir="/scratch/" chk=000084180.chk nprocshared=8 mem=31GB #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 000084180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 5 5 8 9 5 6 7 10 13 11 14 15 16 17 18 19 20 12 21 12 22 1.7209 1.2383 1.407 1.4561 1.4614 1.4542 1.3948 1.3949 1.3948 1.087 1.395 1.0871 1.0937 1.0936 1.0929 1.0896 1.0944 1.0944 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 8 5 5 6 2 2 3 4 4 10 4 4 11 3 3 3 15 15 16 3 3 3 18 18 19 6 6 12 7 7 12 1 1 10 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 6 7 7 3 4 4 10 13 13 11 14 14 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 12 22 22 10 11 11 122.1717 122.1617 115.6666 119.978 120.0355 119.9865 124.0695 116.9785 118.9482 120.0087 120.6097 119.3816 120.013 120.6051 119.3819 108.8858 108.8952 111.0516 109.7627 109.1167 109.1154 114.1967 108.3338 108.3257 108.4009 108.4134 109.0804 120.0055 119.1985 120.796 119.9899 119.2021 120.808 119.9998 120.0037 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 6 6 21 21 7 7 22 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 4 2 4 15 16 17 15 16 17 18 19 20 18 19 20 2 3 2 3 10 13 10 13 11 14 11 14 12 21 12 21 12 22 12 22 1 11 1 11 1 10 1 10 -0.0025 179.2629 179.9963 -0.7383 -120.1855 120.1571 -0.0164 59.8156 -59.8418 179.9847 -0.1305 -121.0261 120.7753 179.8685 58.9728 -59.2258 -90.684 89.9989 89.2652 -90.0519 179.9523 -0.0671 0.0031 179.9837 -179.9509 0.0676 -0.0017 -179.9832 0.0016 179.9678 -179.9793 -0.0131 -0.0043 -179.975 179.9774 0.0067 179.9146 -0.0076 -0.051 -179.9733 -179.9132 0.009 0.057 179.9792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4307 LenP2D= 14844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.52D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00872 0.00944 0.01098 0.01187 0.01592 0.01952 0.02153 0.02155 0.02156 0.02157 0.02157 0.02157 0.02176 0.02190 0.04314 0.07390 0.07460 0.07499 0.07711 0.13429 0.15780 0.15999 0.15999 0.16000 0.16000 0.16029 0.16073 0.16167 0.16388 0.16513 0.22017 0.23063 0.24761 0.24992 0.25005 0.25164 0.25232 0.28052 0.33132 0.34112 0.34312 0.34387 0.34407 0.34642 0.34887 0.35143 0.35160 0.35166 0.35214 0.36353 0.37476 0.40395 0.42267 0.42444 0.44599 0.46151 0.46485 0.46507 0.49721 0.84556 RFO step: Lambda=-1.12361125D-06. 1 2 3 0.00143287 0.00000192 0.00000000 0.00000138 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.44994 2.40542 2.62886 2.78415 2.77881 2.86622 2.67781 2.67777 2.67025 2.06993 2.67017 2.06988 2.09150 2.09150 2.07973 2.07781 2.09305 2.09304 2.66095 2.06651 2.66102 2.06652 2.07833 2.17690 2.02795 2.09958 2.09833 2.08106 2.13607 2.09735 2.04977 2.10723 2.09316 2.08274 2.10714 2.09308 2.08291 1.92926 1.92921 1.88975 1.89590 1.90969 1.90994 1.93018 1.92864 1.92840 1.89473 1.89475 1.88601 2.07139 2.10850 2.10328 2.07150 2.10846 2.10321 2.07761 2.07760 2.12797 -0.00054 -3.13856 3.14142 0.00340 -2.08990 2.09360 0.00171 1.05136 -1.04832 -3.14021 0.00110 -2.09736 2.09942 -3.14014 1.04459 -1.04182 -1.53312 1.60498 1.50930 -1.63578 3.05530 -0.07522 0.01190 -3.11862 -3.05582 0.07457 -0.01236 3.11803 -0.00294 -3.13887 3.12764 -0.00829 0.00384 3.13936 -3.12661 0.00890 3.13883 -0.00587 -0.00841 3.13007 -3.13928 0.00542 0.00837 -3.13011 -0.00022 -0.00004 0.00013 -0.00016 0.00013 -0.00002 0.00004 0.00005 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00008 -0.00002 0.00003 0.00003 0.00006 0.00004 0.00004 0.00004 -0.00024 0.00027 -0.00003 -0.00001 0.00006 -0.00005 -0.00031 0.00009 0.00022 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00007 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 -0.00005 0.00000 0.00004 -0.00004 0.00000 0.00005 0.00004 -0.00009 0.00010 -0.00006 0.00012 -0.00004 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00011 0.00005 -0.00013 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00099 0.00028 0.00012 -0.00004 0.00001 0.00035 0.00010 0.00015 -0.00015 0.00007 -0.00013 0.00008 0.00013 0.00013 0.00013 0.00010 0.00007 0.00007 0.00021 0.00013 0.00019 0.00013 -0.00053 0.00055 -0.00002 0.00004 0.00017 -0.00033 -0.00030 0.00041 -0.00012 0.00012 -0.00001 -0.00011 0.00015 0.00000 -0.00015 0.00025 0.00018 -0.00001 -0.00027 -0.00004 -0.00011 -0.00004 -0.00014 -0.00003 0.00013 0.00015 -0.00006 0.00030 -0.00013 -0.00018 0.00026 -0.00009 -0.00017 0.00026 0.00026 -0.00053 0.00166 -0.00139 0.00177 -0.00127 -0.00019 -0.00014 -0.00010 -0.00030 -0.00025 -0.00021 -0.00028 -0.00033 -0.00014 -0.00017 -0.00021 -0.00003 0.00034 0.00332 -0.00097 0.00200 -0.00049 -0.00063 0.00079 0.00064 0.00054 0.00067 -0.00074 -0.00061 -0.00038 -0.00028 -0.00023 -0.00013 0.00028 0.00022 0.00015 0.00009 -0.00011 -0.00010 -0.00020 -0.00019 0.00015 0.00014 0.00021 0.00020 -0.00016 -0.00039 0.00020 -0.00041 0.00026 -0.00064 -0.00005 -0.00010 0.00008 -0.00005 0.00008 -0.00007 -0.00010 -0.00012 0.00003 -0.00014 -0.00001 -0.00001 -0.00007 -0.00001 -0.00007 -0.00001 -0.00002 0.00011 -0.00008 0.00004 -0.00010 0.00012 -0.00052 -0.00010 0.00061 -0.00008 0.00010 -0.00002 -0.00010 0.00007 0.00003 -0.00007 -0.00009 0.00005 0.00035 -0.00016 -0.00010 0.00044 0.00001 -0.00009 -0.00014 -0.00017 -0.00006 0.00002 -0.00021 0.00019 0.00005 -0.00022 0.00017 0.00001 -0.00001 0.00000 0.00059 0.00031 0.00101 0.00073 0.00081 0.00047 0.00061 0.00043 0.00009 0.00023 0.00051 0.00038 0.00051 0.00091 0.00079 0.00092 -0.00402 -0.00375 -0.00319 -0.00292 0.00080 0.00090 -0.00001 0.00010 -0.00092 -0.00101 -0.00011 -0.00020 0.00016 -0.00004 0.00005 -0.00014 0.00007 0.00019 0.00016 0.00029 0.00014 -0.00020 0.00034 0.00000 -0.00026 0.00008 -0.00038 -0.00004 -0.00115 -0.00011 0.00032 -0.00046 0.00027 -0.00028 0.00005 0.00005 -0.00007 0.00002 -0.00006 0.00000 0.00003 0.00001 0.00016 -0.00004 0.00006 0.00006 0.00014 0.00011 0.00012 0.00012 -0.00055 0.00065 -0.00010 0.00009 0.00008 -0.00020 -0.00081 0.00032 0.00050 0.00004 0.00009 -0.00013 0.00005 0.00007 -0.00012 0.00018 0.00009 0.00004 0.00008 -0.00020 -0.00021 0.00040 -0.00013 -0.00012 -0.00001 -0.00003 -0.00012 0.00032 -0.00034 0.00001 0.00031 -0.00031 0.00001 0.00027 0.00026 -0.00053 0.00225 -0.00108 0.00278 -0.00054 0.00062 0.00033 0.00051 0.00013 -0.00016 0.00002 0.00022 0.00006 0.00037 0.00075 0.00058 0.00089 -0.00368 -0.00043 -0.00417 -0.00092 0.00031 0.00027 0.00078 0.00074 -0.00038 -0.00034 -0.00085 -0.00081 -0.00022 -0.00031 -0.00018 -0.00027 0.00036 0.00042 0.00032 0.00038 0.00004 -0.00029 0.00013 -0.00020 -0.00011 0.00022 -0.00017 0.00016 3.44880 2.40531 2.62918 2.78369 2.77908 2.86593 2.67786 2.67782 2.67018 2.06995 2.67011 2.06988 2.09153 2.09151 2.07989 2.07777 2.09311 2.09310 2.66110 2.06662 2.66114 2.06664 2.07778 2.17756 2.02785 2.09967 2.09841 2.08086 2.13525 2.09766 2.05027 2.10727 2.09325 2.08262 2.10720 2.09315 2.08279 1.92944 1.92931 1.88979 1.89598 1.90949 1.90973 1.93058 1.92851 1.92828 1.89473 1.89472 1.88588 2.07171 2.10816 2.10330 2.07180 2.10815 2.10321 2.07788 2.07785 2.12744 0.00171 -3.13963 -3.13899 0.00286 -2.08928 2.09393 0.00222 1.05149 -1.04848 -3.14019 0.00132 -2.09730 2.09979 -3.13939 1.04517 -1.04093 -1.53679 1.60455 1.50514 -1.63670 3.05560 -0.07495 0.01268 -3.11788 -3.05620 0.07423 -0.01321 3.11722 -0.00316 -3.13918 3.12746 -0.00856 0.00420 3.13978 -3.12630 0.00928 3.13887 -0.00616 -0.00828 3.12988 -3.13939 0.00565 0.00820 -3.12995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000071 0.005665 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.527764e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 5 5 8 9 5 6 7 10 13 11 14 15 16 17 18 19 20 12 21 12 22 1.8256 1.2729 1.3911 1.4733 1.4705 1.5167 1.417 1.417 1.413 1.0954 1.413 1.0953 1.1068 1.1068 1.1005 1.0995 1.1076 1.1076 1.4081 1.0936 1.4082 1.0936 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 8 5 5 6 2 2 3 4 4 10 4 4 11 3 3 3 15 15 16 3 3 3 18 18 19 6 6 12 7 7 12 1 1 10 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 6 7 7 3 4 4 10 13 13 11 14 14 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 12 22 22 10 11 11 119.0798 124.7273 116.1929 120.2973 120.2257 119.2361 122.3876 120.169 117.4431 120.7352 119.9294 119.3324 120.7305 119.9247 119.3418 110.5383 110.5358 108.2746 108.627 109.4173 109.4317 110.5914 110.5028 110.4892 108.5603 108.5613 108.0602 118.6818 120.808 120.5093 118.6881 120.8061 120.5049 119.0384 119.0375 121.9239 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 6 6 21 21 7 7 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 4 2 4 15 16 17 15 16 17 18 19 20 18 19 20 2 3 2 3 10 13 10 13 11 14 11 14 12 21 12 21 12 22 12 22 1 11 1 11 1 10 1 -0.0309 -179.826 -180.01 0.1949 -119.7424 119.9546 0.0981 60.2386 -60.0645 -179.921 0.0629 -120.1698 120.2879 -179.9168 59.8505 -59.6918 -87.8411 91.9588 86.4767 -93.7235 175.0555 -4.3098 0.6818 -178.6836 -175.0859 4.2723 -0.708 178.6502 -0.1686 -179.844 179.2005 -0.4749 0.2202 179.8721 -179.1417 0.5102 179.842 -0.3363 -0.4817 179.3401 -179.8675 0.3108 0.4795 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:8,9,6,7,10,11,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClO1NC3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s3;s6;s7;s1s10s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.619201 0.000000 6.759234 2.337724 0.000000 4.510792 2.298213 2.464716 0.000000 5.964970 1.238289 1.406979 1.454178 0.000000 3.999896 3.173201 3.316107 1.394834 2.467222 0.000000 4.000020 3.163601 3.317348 1.394895 2.467989 2.415812 0.000000 8.205623 2.883410 1.456113 3.821614 2.506306 4.646627 4.639672 0.000000 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22405 0.97430 1.00998 1.08752 0.92197 1.78360 1.80179 1.80366 0.22822 0.22761 0.22685 0.68720 0.90901 0.93953 0.53040 0.95063 0.95154 1.13248 0.85922 0.97216 0.85043 1.29495 1.06972 1.03012 0.42544 0.22938 0.38100 1.15920 0.83116 0.82396 0.65657 0.94960 0.94808 1.17985 0.06680 0.04902 0.45537 1.17425 0.81388 0.76093 0.36064 0.92445 0.79434 0.93310 -0.11916 0.22922 -0.21060 1.17444 0.81390 0.79076 0.24951 0.91620 0.85668 0.75798 0.12440 0.03947 0.19264 1.17435 0.81401 0.75357 0.53107 0.92134 0.77065 0.94186 0.06948 0.22760 0.16903 1.17435 0.81401 0.75366 0.53124 0.92121 0.77081 0.94143 0.07083 0.22789 0.16796 1.17420 0.81437 0.73524 0.68501 0.76956 0.98884 0.95327 0.06953 0.22356 0.19463 1.17421 0.81438 0.73504 0.69425 0.96446 0.78858 0.95675 0.20401 0.08058 0.20397 1.17435 0.81406 0.75375 0.49491 0.92448 0.77825 0.93134 0.02550 0.22282 0.07257 1.17435 0.81406 0.75379 0.49499 0.92426 0.77776 0.93192 0.02510 0.22091 0.07475 1.17436 0.81400 0.75325 0.61182 0.79884 0.83765 0.96862 -0.05931 0.24370 0.02854 0.51786 0.22839 0.51778 0.22820 0.51587 0.25904 0.51592 0.25898 0.50733 0.21483 0.51328 0.22194 0.51623 0.25604 0.51623 0.25587 0.51576 0.22767 0.51574 0.22763 -1.7139 -3.9692 0.0804 4.3242 -76.8935 -84.4324 -69.9100 8.8992 -0.2064 0.3594 0.1852 -7.3538 7.1686 8.8992 -0.2064 0.3594 -125.9643 1.7103 -0.5215 -18.9448 -9.3273 0.2427 -16.0632 7.1987 0.2151 0.1139 -3195.8571 -437.5790 -299.8682 49.1761 -1.5974 43.4734 0.1108 -0.5572 1.1494 -631.5754 -568.3432 -128.6051 1.3093 -0.6817 6.5350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:8,9,6,7,10,11,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClO1NC3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s3;s6;s7;s1s10s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.824368 0.000000 6.965150 2.335059 0.000000 4.638741 2.421000 2.486078 0.000000 6.152320 1.272893 1.391133 1.516736 0.000000 4.108183 3.294078 3.372987 1.417037 2.545002 0.000000 4.108209 3.283304 3.385764 1.417014 2.544072 2.444860 0.000000 8.414146 2.797116 1.473308 3.848494 2.469449 4.701800 4.712858 0.000000 6.743042 3.699448 1.470483 2.931070 2.535400 3.595130 3.618198 2.499099 0.000000 2.794877 4.554138 4.664875 2.459943 3.846401 1.413035 2.831404 6.053928 4.652708 0.000000 2.794895 4.546377 4.673988 2.459830 3.845718 2.831275 1.412994 6.062425 4.670328 2.462257 0.000000 1.825632 5.040227 5.169706 2.813116 4.327024 2.426803 2.426877 6.605761 5.083222 1.408117 1.408152 0.000000 4.965761 3.367779 3.419411 2.180976 2.753681 1.095359 3.439395 4.562488 3.727020 2.170926 3.926542 3.419062 0.000000 4.965818 3.348732 3.441888 2.180883 2.752046 3.439337 1.095333 4.582779 3.766802 3.926637 2.170970 3.419154 4.347674 0.000000 8.940095 3.556280 2.130667 4.482803 3.200404 5.492980 5.090866 1.106776 2.785854 6.775131 6.450868 7.159286 5.490535 4.751701 0.000000 8.936841 3.558155 2.130633 4.481997 3.201639 5.075642 5.504247 1.106772 2.784520 6.437759 6.783002 7.156598 4.724362 5.512201 1.797891 0.000000 8.651195 2.284858 2.097311 4.012672 2.500372 4.882262 4.886942 1.100546 3.417511 6.262455 6.266070 6.825585 4.712980 4.721516 1.801675 1.801832 0.000000 5.707750 3.922002 2.123340 2.426507 2.652132 2.942942 2.966423 3.437465 1.099529 3.778975 3.797004 4.117969 3.290427 3.328052 3.780105 3.779898 4.216754 0.000000 7.310967 4.335083 2.128379 3.688767 3.256228 4.024070 4.559352 2.782092 1.107593 5.079739 5.516071 5.714715 3.886716 4.824915 3.169358 2.609318 3.764980 1.791928 0.000000 7.317733 4.335434 2.128206 3.692160 3.256719 4.540118 4.054855 2.780699 1.107590 5.502470 5.106142 5.720859 4.788468 3.938945 2.609267 3.165202 3.764668 1.791936 1.792805 0.000000 2.923548 5.377508 5.487293 3.453864 4.727496 2.185254 3.924900 6.828090 5.416343 1.093550 3.449744 2.177645 2.509762 5.020083 7.617338 7.083108 7.037409 4.556566 5.670011 6.325450 0.000000 2.923485 5.365969 5.501024 3.453764 4.726574 3.924779 2.185202 6.841452 5.443090 3.449715 1.093557 2.177636 5.019999 2.509838 7.102978 7.630896 7.043161 4.582976 6.349227 5.708588 4.347546 0.000000 2.2958426 0.3473510 0.3400630 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4280 LenP2D= 14694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.88D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -938.006644818792 -937.874702145636 0.131942673156 -938.140692938303 -0.265990792667 -938.157406377457 -0.016713439154 -938.246475485701 -0.089069108243 -938.263847468605 -0.017371982904 -938.266898395896 -0.003050927291 -938.267029110187 -0.000130714291 -938.267048835720 -0.000019725533 -938.267030817710 0.000018018011 -938.267030580257 0.000000237452 -938.267031102006 -0.000000521748 -938.267031163323 -0.000000061317 -938.267031241510 -0.000000078188 -938.267031244267 -0.000000002757 -938.267031244724 -0.000000000457 -938.267031244737 -0.000000000012 -938.267031244730 0.000000000007 -938.267031245 18 9.353977480562e+02 -3.699234478256e+03 1.079651492374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.74317348e-01 -1.56161418e+00 3.16195974e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.045491245 -0.007996570 0.000229849 -0.027946431 0.044928548 -0.001035320 0.025184814 0.015304893 -0.000741326 0.008828832 -0.017066203 -0.000295858 -0.022068904 -0.029433287 0.001823993 0.001587858 0.000023042 -0.008078983 0.001341919 0.000506004 0.008164605 0.003387443 0.002441309 -0.000202473 -0.007782422 -0.000301878 0.000120388 0.004634123 0.000092689 -0.013265653 0.004341915 0.000804506 0.013119352 -0.029064036 0.004889663 -0.000143509 -0.003244411 0.000308390 -0.004353662 -0.003242912 0.000531471 0.004276359 -0.006924907 -0.003568995 0.005948790 -0.007110092 -0.003773587 -0.005726950 0.002196934 0.005824723 -0.000121370 0.005576685 0.004268025 -0.000117031 -0.002145298 -0.008412193 -0.005622069 -0.002012410 -0.008246120 0.005969984 0.004492822 -0.000651207 -0.003646021 0.004477234 -0.000473225 0.003696907 0.045491245 0.012075805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.281032290282 -938.281094378993 -0.000062088711 -938.281094317838 0.000000061154 -938.281094557027 -0.000000239189 -938.281094711355 -0.000000154328 -938.281094734409 -0.000000023055 -938.281094735024 -0.000000000615 -938.281094735106 -0.000000000082 -938.281094735078 0.000000000028 -938.281094735099 -0.000000000021 -938.281094735 10 9.346140450766e+02 -3.669399453261e+03 1.065218739024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706895 -18.734711 -14.043798 -10.004259 -9.975393 -9.940528 -9.934072 -9.929691 -9.929636 -9.928859 -9.928605 -9.928525 -9.185902 -7.011654 -6.997957 -6.997592 -0.947967 -0.860172 -0.816866 -0.770089 -0.699299 -0.694181 -0.665018 -0.638670 -0.573161 -0.562089 -0.511174 -0.484087 -0.441995 -0.441576 -0.427227 -0.423824 -0.412127 -0.397097 -0.372863 -0.368098 -0.359471 -0.357236 -0.344232 -0.339487 -0.331715 -0.316425 -0.295226 -0.272823 -0.248087 -0.233228 -0.210772 -0.201182 -0.059084 -0.056817 -0.029179 -0.019617 0.068169 0.073425 0.084530 0.090322 0.101766 0.122766 0.128225 0.132190 0.144068 0.145092 0.157583 0.161853 0.180654 0.182017 0.186741 0.195017 0.205465 0.224731 0.241628 0.259779 0.260487 0.273473 0.286240 0.292925 0.295865 0.318916 0.326812 0.337565 0.346664 0.349677 0.371157 0.376829 0.388047 0.395002 0.404533 0.414209 0.418884 0.447069 0.462116 0.467221 0.479016 0.503356 0.513449 0.517790 0.527323 0.602676 0.619761 0.621435 0.629412 0.652262 0.670818 0.687929 0.696121 0.728938 0.759347 0.775702 0.813155 0.821737 0.869997 0.880345 0.907732 0.920300 0.935627 0.948910 0.963066 1.023391 1.032134 1.052736 1.053692 1.080559 1.114687 1.128130 1.159756 1.179454 1.206796 1.272736 1.332755 1.380497 1.459776 1.671857 5.871271 5.901892 5.906361 8.798130 22.264188 22.484785 22.516472 22.548532 22.552441 22.575101 22.628888 22.670390 22.761860 31.461865 41.550239 217.699167 137.016898 29.117829 22.047357 15.956613 15.956751 15.957702 15.953934 15.954373 15.955361 15.957379 15.954875 15.955188 21.398094 20.479096 20.497518 20.497583 2.409037 2.115461 1.857550 2.272167 1.616640 1.944124 1.552655 1.729856 1.461284 1.722993 1.370715 1.329404 1.233636 1.629978 1.539818 1.161097 1.418245 1.183313 1.526897 1.030904 1.119818 1.652160 1.451089 1.413372 1.987730 1.561083 1.770328 2.381488 1.140563 1.800898 1.959427 2.306742 1.387357 1.608690 2.202737 2.648034 1.398412 1.534587 1.286946 1.408629 1.335841 1.318735 1.080202 1.157353 1.443191 1.229080 0.963823 1.263088 1.126693 1.443362 1.195892 1.022301 1.165858 1.272256 1.308234 1.423167 2.323188 1.798709 1.556100 1.417581 1.018746 1.265627 2.140487 1.635407 1.901632 1.669327 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97458 1.01043 1.08799 0.92774 1.78202 1.80215 1.80335 0.22891 0.22792 0.22724 0.65967 0.90963 0.93118 0.56805 0.97590 0.97078 1.13254 0.85917 0.97434 0.86536 1.27835 1.05455 1.03596 0.42597 0.24898 0.39204 1.15922 0.83114 0.82658 0.65902 0.95184 0.94916 1.16898 0.07719 0.04799 0.44443 1.17435 0.81395 0.75556 0.42170 0.90013 0.78517 0.91857 -0.09386 0.23436 -0.19606 1.17452 0.81398 0.78677 0.28396 0.89679 0.84575 0.74985 0.10942 0.03581 0.20111 1.17440 0.81404 0.75406 0.54839 0.91183 0.76145 0.93508 0.05785 0.23385 0.15716 1.17440 0.81404 0.75413 0.54886 0.91153 0.76134 0.93529 0.05732 0.23358 0.15890 1.17424 0.81439 0.73277 0.69505 0.76086 0.98681 0.94413 0.07053 0.22127 0.20292 1.17425 0.81441 0.73321 0.70434 0.95947 0.78005 0.95054 0.20117 0.07927 0.21089 1.17439 0.81410 0.75446 0.51358 0.91644 0.77173 0.92753 0.02636 0.22885 0.07555 1.17439 0.81410 0.75448 0.51372 0.91687 0.77138 0.92744 0.02816 0.22731 0.07484 1.17452 0.81400 0.75205 0.64445 0.74893 0.82422 0.95593 -0.04257 0.24662 -0.01734 0.51370 0.23770 0.51366 0.23729 0.51034 0.26545 0.51035 0.26553 0.50268 0.21441 0.50986 0.22980 0.51043 0.26033 0.51043 0.26012 0.51118 0.23048 0.51117 0.23049 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N C C C C C C C C C H H H H H H H H H H -0.055386 -0.267265 -0.115552 0.286103 0.102033 -0.348122 -0.349394 -0.602971 -0.607606 -0.202978 -0.202676 -0.100806 0.248606 0.249048 0.224211 0.224119 0.282908 0.260342 0.229245 0.229456 0.258347 0.258338 0.00000 -8.02350343e-01 -1.59443113e+00 2.50302779e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0394 -4.0526 0.0636 4.5373 -79.0421 -84.4618 -69.7776 9.5940 -0.0944 0.3278 -1.2816 -6.7013 7.9829 9.5940 -0.0944 0.3278 -142.9943 -1.5437 -0.5871 -22.7119 -12.1900 0.2168 -16.7477 6.4192 0.1219 0.3375 -3442.6718 -429.5354 -304.7373 31.8469 1.6866 21.1274 -1.4225 1.8843 0.4564 -666.3557 -599.2538 -129.8979 0.7724 0.2813 -0.6691 0 -938.2810947 4.505E-9 1.072E-4 -0.9528388,-4.9822592,5.9350979,7.1329095,-0.0701872,0.2436945 C01 [X(C9H10Cl1N1O1)] -0.8023503 -1.5944311 0.0250303 @ -0.000219798 0.000027482 0.000001070 -0.000141978 -0.000084426 0.000225400 -0.000224133 0.000007474 0.000009521 -0.000125620 -0.000045441 0.000130751 0.000236111 0.000141699 -0.000426259 0.000042444 0.000000257 -0.000029481 0.000076012 0.000068450 0.000011948 0.000242543 -0.000074210 0.000023993 0.000035096 -0.000072147 0.000054549 -0.000109673 0.000014035 0.000057680 -0.000085466 0.000008468 -0.000058587 0.000390297 -0.000052232 0.000015061 0.000005581 0.000015020 -0.000020958 0.000010455 0.000022039 0.000011032 -0.000030423 0.000019032 0.000018583 -0.000014884 0.000017634 -0.000013219 -0.000027074 0.000076587 -0.000010312 -0.000019487 -0.000040245 0.000008970 -0.000020411 -0.000006058 -0.000022971 -0.000026253 -0.000022286 0.000015454 -0.000000360 -0.000009015 -0.000049512 0.000007020 -0.000012118 0.000047287 173.55539999999996 AuxInfo=1/0/N:8,9,6,7,10,11,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClO1NC3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s3;s6;s7;s1s10s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000084180 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.55539999999996 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClO1NC3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s3;s6;s7;s1s10s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24941.inp" -scrdir="/scratch/" chk=000084180-Freq.chk nprocshared=8 mem=31GB #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 000084180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 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 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| 0.000409 0.000105 0.059279 0.013764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.072557e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.2855704317 148 340 148 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:8,9,6,7,10,11,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClO1NC3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s3;s6;s7;s1s10s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.824369 0.000000 6.965151 2.335059 0.000000 4.638741 2.421001 2.486078 0.000000 6.152320 1.272893 1.391133 1.516736 0.000000 4.108184 3.294078 3.372987 1.417036 2.545002 0.000000 4.108210 3.283303 3.385764 1.417014 2.544071 2.444860 0.000000 8.414147 2.797116 1.473308 3.848495 2.469449 4.701799 4.712858 0.000000 6.743043 3.699448 1.470483 2.931070 2.535400 3.595129 3.618199 2.499098 0.000000 2.794877 4.554139 4.664876 2.459943 3.846401 1.413036 2.831404 6.053929 4.652709 0.000000 2.794895 4.546377 4.673988 2.459830 3.845718 2.831275 1.412994 6.062425 4.670328 2.462257 0.000000 1.825633 5.040227 5.169706 2.813116 4.327023 2.426804 2.426876 6.605761 5.083222 1.408117 1.408152 0.000000 4.965760 3.367779 3.419412 2.180976 2.753681 1.095359 3.439394 4.562489 3.727020 2.170925 3.926541 3.419061 0.000000 4.965818 3.348732 3.441888 2.180883 2.752046 3.439336 1.095333 4.582780 3.766803 3.926637 2.170970 3.419153 4.347674 0.000000 8.940095 3.556280 2.130667 4.482804 3.200405 5.492980 5.090866 1.106776 2.785854 6.775131 6.450868 7.159286 5.490535 4.751701 0.000000 8.936841 3.558155 2.130633 4.481997 3.201639 5.075641 5.504247 1.106772 2.784520 6.437758 6.783002 7.156597 4.724362 5.512201 1.797891 0.000000 8.651195 2.284857 2.097311 4.012672 2.500372 4.882261 4.886942 1.100546 3.417510 6.262455 6.266070 6.825585 4.712981 4.721516 1.801675 1.801832 0.000000 5.707750 3.922001 2.123340 2.426507 2.652132 2.942942 2.966423 3.437465 1.099529 3.778976 3.797003 4.117969 3.290427 3.328051 3.780105 3.779897 4.216753 0.000000 7.310968 4.335083 2.128380 3.688767 3.256228 4.024069 4.559352 2.782091 1.107593 5.079740 5.516071 5.714715 3.886717 4.824915 3.169358 2.609318 3.764980 1.791928 0.000000 7.317734 4.335434 2.128206 3.692160 3.256719 4.540118 4.054855 2.780699 1.107591 5.502471 5.106142 5.720859 4.788468 3.938945 2.609267 3.165202 3.764667 1.791936 1.792806 0.000000 2.923548 5.377507 5.487293 3.453863 4.727495 2.185254 3.924899 6.828090 5.416343 1.093549 3.449743 2.177645 2.509761 5.020082 7.617337 7.083107 7.037408 4.556566 5.670011 6.325450 0.000000 2.923486 5.365969 5.501024 3.453764 4.726574 3.924779 2.185202 6.841452 5.443090 3.449716 1.093558 2.177636 5.019999 2.509838 7.102978 7.630895 7.043160 4.582976 6.349227 5.708588 4.347546 0.000000 C9H10ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:8,9,6,7,10,11,4,12,5,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22ClO1NC3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s3;s3;s6;s7;s1s10s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2958428 0.3473510 0.3400630 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= 4656 NPrTT= 23286 LenC2= 4280 LenP2D= 14694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.88D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -938.037897113882 -937.280247106899 0.757650006983 -937.908902778625 -0.628655671726 -938.240324230463 -0.331421451838 -938.242985099777 -0.002660869314 -938.280508610641 -0.037523510864 -938.280756160303 -0.000247549663 -938.281069529498 -0.000313369195 -938.281102726966 -0.000033197468 -938.281112990530 -0.000010263564 -938.281094401767 0.000018588763 -938.281093394249 0.000001007518 -938.281094765692 -0.000001371443 -938.281094758298 0.000000007394 -938.281094833143 -0.000000074845 -938.281094839391 -0.000000006248 -938.281094839550 -0.000000000159 -938.281094839553 -0.000000000003 -938.281094839572 -0.000000000019 -938.281094840 19 9.346140519943e+02 -3.669399443774e+03 1.065218726508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532373. IVT= 86622 IEndB= 86622 NGot= 4160749568 MDV= 4099871096 LenX= 4099871096 LenY= 4099848751 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.96D-15 1.45D-09 XBig12= 2.73D+02 8.25D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 9.52D+01 3.41D+00. 66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 5.63D-01 1.52D-01. 66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 5.42D-04 4.09D-03. 49 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 8.17D-08 3.23D-05. 7 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 4.70D-12 3.10D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 1.10D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 322 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.979 2.025 79.629 -0.181 1.524 96.941 275.679 13.932 153.967 -0.945 3.657 192.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT568.200S 2017-06-14T21:17:46.000+02:00 -100.70690 -18.73471 -14.04380 -10.00426 -9.97539 -9.94053 -9.93407 -9.92969 -9.92964 -9.92886 -9.92861 -9.92853 -9.18590 -7.01165 -6.99796 -6.99759 -0.94796 -0.86017 -0.81687 -0.77009 -0.69930 -0.69418 -0.66502 -0.63867 -0.57316 -0.56209 -0.51117 -0.48409 -0.44199 -0.44158 -0.42723 -0.42382 -0.41213 -0.39710 -0.37286 -0.36810 -0.35947 -0.35724 -0.34423 -0.33949 -0.33171 -0.31642 -0.29523 -0.27282 -0.24809 -0.23323 -0.21077 -0.20118 -0.05909 -0.05682 -0.02918 -0.01962 0.06817 0.07343 0.08453 0.09032 0.10177 0.12276 0.12823 0.13219 0.14407 0.14510 0.15759 0.16186 0.18066 0.18202 0.18674 0.19502 0.20547 0.22473 0.24162 0.25979 0.26049 0.27348 0.28626 0.29292 0.29587 0.31891 0.32682 0.33756 0.34667 0.34968 0.37117 0.37684 0.38804 0.39500 0.40454 0.41420 0.41888 0.44708 0.46212 0.46722 0.47902 0.50336 0.51345 0.51779 0.52733 0.60268 0.61976 0.62144 0.62942 0.65226 0.67082 0.68793 0.69612 0.72894 0.75934 0.77570 0.81315 0.82175 0.86999 0.88034 0.90773 0.92030 0.93563 0.94891 0.96308 1.02340 1.03214 1.05275 1.05370 1.08056 1.11469 1.12813 1.15976 1.17946 1.20680 1.27274 1.33275 1.38050 1.45978 1.67186 5.87127 5.90189 5.90636 8.79813 22.26419 22.48478 22.51647 22.54853 22.55244 22.57510 22.62889 22.67039 22.76186 31.46187 41.55024 217.69917 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N C C C C C C C C C H H H H H H H H H H -0.055392 -0.267283 -0.115578 0.286137 0.102043 -0.348169 -0.349384 -0.602975 -0.607569 -0.202992 -0.202679 -0.100788 0.248607 0.249052 0.224219 0.224123 0.282905 0.260340 0.229242 0.229445 0.258348 0.258346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C C C C C C C -0.055392 -0.267283 -0.115578 0.286137 0.102043 -0.099562 -0.100332 0.128273 0.111458 0.055356 0.055667 -0.100788 0.00000 -8.15325473e-01 1.58546018e+00 -9.04572899e-02 1.68979335e+02 2.02524098e+00 7.96291658e+01 -1.80536175e-01 1.52400885e+00 9.69414095e+01 -49.8911 -5.0874 -3.5209 -0.0009 0.0014 0.0029 4.4275 57.9528 78.8981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -49.8501 57.9515 78.8654 123.9328 134.8617 167.8765 178.2733 256.8075 257.4334 305.1777 320.5069 372.3605 398.7977 421.5904 466.8851 547.9127 615.6281 642.6590 709.9176 716.5080 733.7865 829.7193 831.6493 904.2207 948.2283 962.3164 999.7438 1049.6228 1059.6584 1071.9103 1093.1338 1105.6744 1145.3925 1184.9202 1215.6788 1245.3351 1292.4468 1354.8399 1385.8140 1387.2312 1410.1511 1439.5746 1469.1966 1470.5572 1474.3334 1486.7404 1504.8519 1572.1588 1578.0829 1594.5643 2963.8498 2971.9421 3032.8484 3047.3426 3117.2222 3122.3383 3143.2796 3144.3341 3172.8050 3175.8667 4.4976 6.3349 2.9507 1.3686 1.0941 5.8333 2.8304 2.9647 9.3055 4.4958 4.1470 3.2025 2.8713 3.5795 7.2069 3.1956 7.1308 5.5976 4.7819 9.5824 4.1526 1.2682 1.6336 3.9405 1.3702 1.3757 4.4542 1.3944 2.6098 2.2420 1.2245 1.3722 1.3815 1.1302 3.2180 5.2349 1.2517 5.5751 3.5244 2.7297 1.1744 1.2057 1.0438 1.2265 1.7106 1.0456 1.3396 6.6390 7.6633 6.2352 1.0373 1.0357 1.1014 1.1017 1.0977 1.0955 1.0897 1.0897 1.0956 1.0967 0.0066 0.0125 0.0108 0.0124 0.0117 0.0969 0.0530 0.1152 0.3633 0.2467 0.2510 0.2616 0.2690 0.3748 0.9256 0.5652 1.5923 1.3621 1.4199 2.8985 1.3174 0.5144 0.6657 1.8982 0.7259 0.7506 2.6230 0.9051 1.7266 1.5178 0.8621 0.9884 1.0679 0.9349 2.8021 4.7834 1.2319 6.0294 3.9879 3.0951 1.3760 1.4721 1.3275 1.5627 2.1908 1.3617 1.7874 9.6681 11.2442 9.3409 5.3688 5.3898 5.9687 6.0277 6.2846 6.2925 6.3436 6.3474 6.4978 6.5172 1.7184 2.2906 0.0015 0.0008 0.1848 2.1990 1.5841 6.4800 0.5881 2.2223 9.9915 4.2288 0.0007 13.7439 21.0144 25.5689 0.4940 1.8779 6.9918 2.7497 7.2363 4.7611 71.8035 7.9018 0.7983 0.0049 61.5218 13.8669 73.0459 85.7092 0.0260 8.1051 0.3656 0.3572 34.4138 54.6055 0.2006 0.4801 5.7034 115.2986 51.6203 19.9807 1.6229 3.2107 42.8814 26.8154 9.2098 283.7778 1.1998 27.5882 43.5230 96.5375 36.0251 30.6074 1.2757 13.1105 4.7874 3.8251 5.7322 0.3833 17 8 7 6 6 6 6 6 6 6 6 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