Gaussian 09 GINC-KIMIK2063 CBGUSER 000078349 EM64L-G09RevD.01 13-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 146.07979999999998 0 1 AuxInfo=1/0/N:11,8,9,7,6,10,5,4,3,1,2/E:(2,3)(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24O1O1O1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s5;s5;s3s7;s10;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5233.inp" -scrdir="/scratch/" chk=000078349.chk nprocshared=4 mem=3GB #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 000078349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 4 4 10 5 6 8 9 7 12 13 10 14 15 16 17 18 19 20 21 11 22 23 24 1.2364 1.2364 1.23 1.4883 1.54 1.5301 1.5272 1.5328 1.0987 1.0994 1.52 1.0943 1.0949 1.0968 1.0962 1.0965 1.0959 1.0976 1.0968 1.5067 1.0927 1.0928 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 2 4 4 4 6 6 8 5 5 5 7 7 12 6 6 6 10 10 14 5 5 5 16 16 17 5 5 5 19 19 20 3 3 7 10 10 10 22 22 23 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 2 5 5 6 8 9 8 9 9 7 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 7 11 11 22 23 24 23 24 24 126.0113 117.102 116.879 107.7076 106.0072 107.397 110.6538 113.9121 110.7516 115.377 111.011 107.9231 109.0148 107.818 105.1467 112.3702 110.651 110.3764 106.5423 107.8368 108.9139 111.7061 110.5696 112.3464 107.4729 107.3777 107.1179 113.6597 111.9838 109.9815 107.4056 106.8648 106.5728 122.9356 120.9724 116.0909 109.5807 109.5837 109.7333 110.2263 108.8207 108.8788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1 1 1 2 2 2 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 5 5 5 12 12 12 13 13 13 6 6 14 14 15 15 3 3 3 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 8 9 6 8 9 7 12 13 7 12 13 7 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 14 15 10 14 15 10 14 15 3 11 3 11 3 11 22 23 24 22 23 24 58.4783 -59.9981 -178.4334 -122.4652 119.0584 0.6231 67.6896 -56.9548 -171.6887 -176.8612 58.4944 -56.2394 -51.3163 -175.9607 69.3055 -56.7494 -176.3902 63.9946 -173.256 67.1032 -52.512 59.4394 -60.2014 -179.8166 -57.5045 64.4379 -177.2621 61.678 -176.3797 -58.0797 -172.8289 -50.8865 67.4134 176.4559 57.4991 -63.1325 -57.8675 -176.8243 62.5442 55.7769 -63.1798 176.1886 -1.7343 178.6258 119.6035 -60.0364 -123.6022 56.7579 120.1126 -118.8213 0.6822 -60.2398 60.8262 -179.6703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4050 LenP2D= 14192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.70D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00083 0.00214 0.00290 0.00366 0.00404 0.00572 0.02831 0.03587 0.04033 0.04202 0.04778 0.04997 0.05322 0.05488 0.05521 0.05721 0.05821 0.06552 0.06920 0.06939 0.07338 0.08734 0.09532 0.12465 0.13002 0.15162 0.15554 0.15807 0.15988 0.15995 0.16012 0.16056 0.16089 0.16129 0.16349 0.16542 0.21883 0.22908 0.24277 0.24989 0.25092 0.26918 0.28483 0.29351 0.29675 0.29789 0.30510 0.31991 0.33472 0.33855 0.33880 0.33966 0.34052 0.34078 0.34127 0.34149 0.34309 0.34373 0.34433 0.34477 0.34814 0.36660 0.75264 0.87767 0.91555 RFO step: Lambda=-1.41549530D-08. 1 2 3 0.00136017 0.00000153 0.00000000 0.00000142 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.43295 2.42887 2.38061 2.97638 2.93936 2.92058 2.90385 2.91011 2.08746 2.08842 2.89963 2.09846 2.09363 2.08665 2.08646 2.08268 2.08125 2.08346 2.08748 2.87756 2.09375 2.08833 2.08074 2.16625 2.03881 2.07775 1.84805 1.85688 1.89933 1.92480 1.97992 1.94780 2.01420 1.89565 1.87999 1.90325 1.90324 1.86158 1.96612 1.94310 1.94809 1.85871 1.89882 1.84268 1.94146 1.90106 1.93341 1.88869 1.90002 1.89819 1.96377 1.93986 1.89128 1.87509 1.89824 1.89420 2.12504 2.12761 2.03053 1.90543 1.94648 1.92808 1.86604 1.89265 1.92329 1.07387 -0.97424 -3.07521 -2.03955 2.19552 0.09455 0.96439 -1.17828 3.09496 2.96640 0.82373 -1.18621 -1.11739 3.02313 1.01318 -1.14219 3.06072 0.97363 -3.13860 1.06430 -1.02278 0.92720 -1.15308 3.04303 -1.03498 1.06877 -3.13451 1.01719 3.12095 -1.08233 -3.07886 -0.97510 1.10480 2.96776 0.88111 -1.17316 -1.17681 3.01973 0.96546 0.84969 -1.23696 2.99195 -0.27509 2.86761 1.85982 -1.28067 -2.44473 0.69797 1.78651 -2.43851 -0.29325 -1.35618 0.70198 2.84724 -0.00001 -0.00002 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00009 0.00015 -0.00019 0.00008 -0.00004 0.00002 -0.00004 0.00001 0.00009 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00015 -0.00031 -0.00005 0.00009 0.00013 -0.00004 -0.00002 0.00008 -0.00001 -0.00003 -0.00003 0.00002 -0.00008 0.00008 -0.00009 0.00007 -0.00009 0.00012 -0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00007 -0.00003 0.00004 -0.00002 0.00002 -0.00007 0.00006 0.00000 0.00006 -0.00007 -0.00008 -0.00003 0.00002 0.00010 -0.00001 0.00001 -0.00175 -0.00178 -0.00153 -0.00199 -0.00203 -0.00178 0.00085 0.00085 0.00080 0.00062 0.00062 0.00056 0.00075 0.00074 0.00069 0.00095 0.00097 0.00090 0.00089 0.00091 0.00084 0.00068 0.00070 0.00063 -0.00064 -0.00060 -0.00051 -0.00041 -0.00037 -0.00028 -0.00021 -0.00017 -0.00008 0.00110 0.00101 0.00086 0.00116 0.00107 0.00092 0.00115 0.00105 0.00091 0.00077 0.00069 0.00087 0.00079 0.00100 0.00093 0.00027 0.00033 0.00033 0.00035 0.00040 0.00040 -0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00009 -0.00013 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00006 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00006 0.00003 0.00001 -0.00113 -0.00112 -0.00104 -0.00133 -0.00131 -0.00123 0.00012 0.00015 0.00015 0.00002 0.00005 0.00005 0.00002 0.00005 0.00005 0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00000 -0.00006 -0.00004 -0.00002 0.00030 0.00028 0.00031 0.00045 0.00042 0.00045 0.00046 0.00043 0.00046 0.00001 0.00010 0.00006 0.00002 0.00010 0.00007 -0.00002 0.00006 0.00003 -0.00046 -0.00043 -0.00052 -0.00050 -0.00050 -0.00047 0.00021 0.00012 0.00016 0.00018 0.00010 0.00013 0.00000 -0.00005 -0.00009 0.00020 -0.00023 0.00011 -0.00002 0.00003 -0.00004 0.00001 0.00009 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00005 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00009 0.00007 0.00025 -0.00043 -0.00004 0.00009 0.00016 -0.00005 -0.00001 0.00010 0.00000 -0.00007 -0.00002 0.00000 -0.00007 0.00006 -0.00007 0.00002 -0.00006 0.00015 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00005 0.00006 0.00000 0.00000 -0.00008 0.00007 -0.00002 0.00009 -0.00007 -0.00008 -0.00005 0.00005 0.00004 0.00001 0.00002 -0.00288 -0.00290 -0.00257 -0.00332 -0.00334 -0.00301 0.00097 0.00100 0.00094 0.00064 0.00067 0.00061 0.00077 0.00079 0.00074 0.00097 0.00100 0.00094 0.00086 0.00090 0.00084 0.00063 0.00066 0.00060 -0.00034 -0.00033 -0.00020 0.00004 0.00005 0.00017 0.00025 0.00026 0.00038 0.00111 0.00110 0.00092 0.00118 0.00117 0.00099 0.00113 0.00112 0.00094 0.00031 0.00026 0.00035 0.00030 0.00050 0.00045 0.00048 0.00045 0.00048 0.00053 0.00050 0.00053 2.43296 2.42882 2.38052 2.97658 2.93913 2.92070 2.90383 2.91014 2.08742 2.08844 2.89972 2.09843 2.09362 2.08665 2.08644 2.08268 2.08127 2.08341 2.08748 2.87757 2.09374 2.08831 2.08072 2.16629 2.03872 2.07782 1.84830 1.85645 1.89929 1.92489 1.98008 1.94774 2.01419 1.89575 1.88000 1.90318 1.90323 1.86158 1.96604 1.94316 1.94802 1.85873 1.89876 1.84283 1.94142 1.90105 1.93341 1.88869 1.90003 1.89824 1.96371 1.93992 1.89128 1.87509 1.89816 1.89427 2.12502 2.12770 2.03046 1.90535 1.94644 1.92813 1.86608 1.89266 1.92331 1.07099 -0.97714 -3.07778 -2.04287 2.19219 0.09154 0.96536 -1.17728 3.09591 2.96704 0.82440 -1.18560 -1.11662 3.02393 1.01392 -1.14122 3.06172 0.97458 -3.13774 1.06520 -1.02194 0.92783 -1.15242 3.04363 -1.03532 1.06845 -3.13471 1.01723 3.12100 -1.08216 -3.07861 -0.97485 1.10518 2.96887 0.88222 -1.17224 -1.17563 3.02090 0.96645 0.85082 -1.23584 2.99289 -0.27478 2.86787 1.86017 -1.28037 -2.44422 0.69842 1.78699 -2.43806 -0.29277 -1.35565 0.70249 2.84777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.007560 0.001360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.472903e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 4 4 10 5 6 8 9 7 12 13 10 14 15 16 17 18 19 20 21 11 22 23 24 1.2875 1.2853 1.2598 1.575 1.5554 1.5455 1.5366 1.54 1.1046 1.1051 1.5344 1.1105 1.1079 1.1042 1.1041 1.1021 1.1013 1.1025 1.1046 1.5227 1.108 1.1051 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 2 4 4 4 6 6 8 5 5 5 7 7 12 6 6 6 10 10 14 5 5 5 16 16 17 5 5 5 19 19 20 3 3 7 10 10 10 22 22 23 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 2 5 5 6 8 9 8 9 9 7 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 7 11 11 22 23 24 23 24 24 124.1172 116.8152 119.0462 105.8856 106.3915 108.8234 110.2826 113.4412 111.6005 115.4051 108.613 107.7156 109.0483 109.0479 106.6606 112.6502 111.3317 111.6173 106.4964 108.7943 105.5775 111.2377 108.9226 110.7764 108.2139 108.8634 108.7583 112.5155 111.1455 108.3622 107.4346 108.7614 108.5296 121.756 121.9033 116.3406 109.1732 111.5252 110.4708 106.9164 108.4408 110.1966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1 1 1 2 2 2 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 5 5 5 12 12 12 13 13 13 6 6 14 14 15 15 3 3 3 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 6 8 9 6 8 9 7 12 13 7 12 13 7 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 14 15 10 14 15 10 14 15 3 11 3 11 3 11 22 23 24 22 23 61.5282 -55.82 -176.1968 -116.8577 125.7941 5.4174 55.2553 -67.5102 177.3283 169.962 47.1965 -67.965 -64.0218 173.2127 58.0512 -65.4425 175.3662 55.7851 -179.8286 60.9801 -58.601 53.1249 -66.0664 174.3525 -59.3002 61.2363 -179.594 58.2808 178.8172 -62.0131 -176.4058 -55.8694 63.3003 170.04 50.484 -67.2171 -67.4261 173.0178 55.3167 48.6834 -70.8726 171.4263 -15.7613 164.3017 106.56 -73.377 -140.0725 39.9905 102.3596 -139.7162 -16.8022 -77.7035 40.2207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 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2.884912 3.514839 5.205706 2.498638 1.545507 2.544533 3.947240 0.000000 3.715090 2.717786 4.937051 2.530580 1.536649 2.585023 3.193548 2.549204 0.000000 4.710096 5.030013 1.259765 4.443444 3.965915 2.558496 1.534420 5.101370 4.515556 0.000000 5.562189 5.728946 2.435841 5.367349 5.208312 3.933650 2.597428 6.455770 5.664069 1.522737 0.000000 2.685320 3.918109 2.982562 2.765692 2.176335 1.104637 2.168427 2.665910 3.515896 2.857860 4.165403 0.000000 3.958459 4.355203 2.545317 3.461909 2.164925 1.105146 2.168799 2.820879 2.791100 2.711283 4.214045 1.772449 0.000000 4.032358 3.428632 3.040592 3.241659 2.830727 2.201982 1.110455 4.306665 2.833473 2.134296 2.922699 3.100749 2.600804 0.000000 2.954275 3.122862 3.239655 2.699691 2.958824 2.203639 1.107900 4.283922 3.690691 2.162697 2.712680 2.501391 3.100080 1.766724 0.000000 3.259466 3.529587 6.247514 2.785988 2.200962 3.516372 4.793609 1.104210 2.764386 6.063367 7.362788 3.707411 3.818587 5.004794 5.034702 0.000000 3.894311 4.442511 5.065748 3.468902 2.171263 2.776347 4.265478 1.104106 2.831714 5.205025 6.663718 2.961119 2.601562 4.584958 4.832178 1.788984 0.000000 2.551374 3.883132 5.287517 2.694949 2.193543 2.784375 4.178562 1.102105 3.506270 5.216379 6.526732 2.447062 3.204346 4.772762 4.354566 1.794666 1.793404 0.000000 4.026274 2.622594 4.825047 2.791574 2.206899 2.861238 2.894999 3.522166 1.101350 4.201306 5.131388 3.885758 3.155203 2.209151 3.332194 3.781645 3.849586 4.368679 0.000000 3.983162 2.705665 6.026309 2.787582 2.190697 3.542123 4.185575 2.780422 1.102519 5.573887 6.669026 4.349264 3.805569 3.807797 4.521162 2.538000 3.178582 3.773944 1.776554 0.000000 4.564533 3.814772 4.807567 3.488992 2.156619 2.828164 3.576206 2.798272 1.104646 4.640015 5.902622 3.781350 2.582285 3.206559 4.316480 3.107126 2.630439 3.820038 1.793265 1.791611 0.000000 5.350120 5.796821 3.038542 5.394044 5.487698 4.245359 2.994151 6.664101 6.161220 2.157429 1.107962 4.234019 4.714806 3.544550 2.736457 7.565946 6.991925 6.569279 5.688763 7.110431 6.526976 0.000000 5.701691 5.450051 3.256798 5.339439 5.304043 4.261448 2.756091 6.698722 5.526175 2.185137 1.105099 4.688524 4.615180 2.696910 2.754172 7.500006 6.979383 6.890821 4.809701 6.463192 5.850602 1.778024 0.000000 6.581904 6.785362 2.592099 6.390687 6.088003 4.725028 3.517250 7.268668 6.485167 2.168836 1.101078 4.930603 4.801905 3.778650 3.780126 8.219601 7.352017 7.343088 5.964485 7.528801 6.582589 1.792137 1.809364 0.000000 1.6956220 0.5987983 0.5466596 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4047 LenP2D= 14125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.13D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -553.776227525515 -553.232452265342 0.543775260173 -553.503606045115 -0.271153779774 -551.921804323543 1.581801721572 -554.164489045417 -2.242684721874 -554.163704928241 0.000784117175 -554.161815135489 0.001889792753 -554.181120714523 -0.019305579034 -554.185032282995 -0.003911568473 -554.185280761409 -0.000248478414 -554.185285386365 -0.000004624955 -554.185295724497 -0.000010338132 -554.185295742332 -0.000000017836 -554.185295802589 -0.000000060257 -554.185295837791 -0.000000035202 -554.185295844259 -0.000000006468 -554.185295844392 -0.000000000133 -554.185295844463 -0.000000000071 -554.185295844479 -0.000000000016 -554.185295844 19 5.524565874286e+02 -2.606385666710e+03 8.443668861607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79300220e-01 3.01137173e-01 -1.25811311e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000578422 -0.005460471 0.068070240 -0.026331054 -0.057928921 -0.029739867 0.007186119 0.037214012 0.021734952 0.010183067 0.023020593 -0.014826263 0.008439566 0.019996856 -0.014534153 0.008665439 0.005782914 -0.002664864 -0.003960727 0.007350061 0.005068348 -0.003854897 0.010604295 0.004494040 0.002923497 0.006543130 -0.011836665 -0.004580119 -0.024665445 -0.013109093 0.004030160 0.001968871 0.002173559 -0.003510401 -0.000714132 0.003455708 -0.000351694 0.004402338 -0.001738996 -0.001508882 -0.004938497 -0.007938619 -0.001786615 -0.009733333 -0.001089643 -0.004877146 -0.001957509 -0.002303547 0.002475808 0.002807109 -0.004214321 0.002121344 -0.001936345 0.004372310 0.000436833 -0.003849324 0.001132096 -0.003241520 -0.001595091 0.001266655 0.003342321 0.006668795 -0.000264368 -0.001107676 -0.009487112 -0.000917796 0.000085439 -0.005501036 -0.007978806 0.004642715 0.001408242 0.001389092 0.068070240 0.014455077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.200530040294 -554.200575765159 -0.000045724865 -554.200575955518 -0.000000190359 -554.200575708560 0.000000246958 -554.200576199586 -0.000000491026 -554.200576314323 -0.000000114737 -554.200576317238 -0.000000002915 -554.200576317355 -0.000000000116 -554.200576317378 -0.000000000024 -554.200576317376 0.000000000003 -554.200576317 10 5.516439896068e+02 -2.584362158607e+03 8.339782141968e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 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 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 -18.807186 -18.805059 -18.766217 -14.203424 -10.003021 -9.983227 -9.922486 -9.919336 -9.909266 -9.908972 -9.907742 -1.112261 -0.961979 -0.958676 -0.789492 -0.721288 -0.677865 -0.645653 -0.635382 -0.600572 -0.507100 -0.489061 -0.472287 -0.465474 -0.447099 -0.434488 -0.423332 -0.411066 -0.399406 -0.383034 -0.374078 -0.368836 -0.364957 -0.350667 -0.339680 -0.332416 -0.319795 -0.314852 -0.308198 -0.274381 -0.251981 -0.241777 -0.211298 -0.127918 -0.072996 0.035552 0.064327 0.067484 0.094435 0.097961 0.102879 0.113346 0.120885 0.131524 0.139342 0.144545 0.148282 0.152626 0.160070 0.171090 0.175598 0.187219 0.195294 0.201235 0.213638 0.227680 0.231784 0.237723 0.245769 0.252640 0.258431 0.277672 0.293249 0.311541 0.329856 0.338742 0.352417 0.356357 0.373457 0.378251 0.393446 0.412721 0.447000 0.451165 0.462796 0.491830 0.504502 0.536550 0.546080 0.554937 0.611125 0.622405 0.633488 0.652562 0.700988 0.713810 0.731051 0.763206 0.794097 0.816866 0.841662 0.852261 0.869113 0.906784 0.913603 0.945666 0.970053 0.999598 1.043716 1.052814 1.067884 1.077622 1.094182 1.121111 1.134890 1.165678 1.205184 1.246846 1.261900 1.277648 1.329288 1.427433 1.607710 1.619457 1.711373 22.397611 22.488940 22.595611 22.604845 22.623112 22.632152 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3.021132 3.107795 2.889048 2.932158 2.659037 2.645439 2.642470 2.599400 2.736310 2.600680 2.632994 2.751983 3.313752 2.648979 2.623599 2.855115 3.280492 2.918846 4.954254 5.054317 5.332678 57.417112 57.416401 57.407886 57.383176 57.396004 57.383485 57.380344 80.072271 105.849799 105.846423 105.839980 5.516439896068D+02 PT1968.200S 2017-06-13T11:32:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C H H H H H H H H H H H H H -0.196709 -0.182927 -0.190401 0.094521 0.307414 -0.424373 -0.507119 -0.722291 -0.757272 0.216688 -0.772939 0.265719 0.229146 0.246347 0.251612 0.231027 0.224098 0.255573 0.245831 0.242167 0.211524 0.239135 0.233854 0.259375 0.00000 -9.98323 -9.92249 -9.91934 -9.90927 -9.90897 -9.90774 -1.11226 -0.96198 -0.95868 -0.78949 -0.72129 -0.67786 -0.64565 -0.63538 -0.60057 -0.50710 -0.48906 -0.47229 -0.46547 -0.44710 -0.43449 -0.42333 -0.41107 -0.39941 -0.38303 -0.37408 -0.36884 -0.36496 -0.35067 -0.33968 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13276 0.85883 0.98992 0.93466 1.05966 1.34109 0.88725 0.37397 0.44988 0.18756 1.13276 0.85882 0.99134 0.93225 1.01993 1.08637 1.18094 0.35543 0.29925 0.34258 1.13255 0.85915 0.97814 0.86832 1.32710 1.08890 0.94740 0.42636 0.23563 0.34978 1.15979 0.83047 0.90887 0.62148 0.93567 0.99779 0.94008 0.29129 0.16271 0.05486 1.17454 0.81383 0.74615 0.49722 0.88546 0.73351 0.88116 0.01773 -0.00995 -0.02242 1.17427 0.81420 0.72357 0.64430 0.83019 0.90283 0.93709 0.02680 0.14229 0.20469 1.17424 0.81415 0.72364 0.65848 0.86345 0.90646 0.91832 0.07417 0.16294 0.21671 1.17423 0.81428 0.72488 0.71267 0.90297 0.88585 0.92933 0.18598 0.15796 0.21031 1.17421 0.81429 0.72437 0.70926 0.93741 0.93604 0.85070 0.23447 0.20900 0.12426 1.17472 0.81392 0.79654 0.34700 0.92026 0.86356 0.63902 0.05156 -0.00203 0.15803 1.17420 0.81428 0.72739 0.71749 0.91360 0.90218 0.92174 0.20067 0.18595 0.21510 0.51003 0.24355 0.50675 0.25130 0.50600 0.25042 0.50768 0.23844 0.50911 0.26304 0.50720 0.27378 0.50690 0.24011 0.50985 0.25581 0.50836 0.25358 0.50727 0.28004 0.50112 0.25321 0.50613 0.25874 0.50518 0.23711 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C H H H H H H H H H H H H H -0.215566 -0.199676 -0.213329 0.096996 0.282763 -0.400242 -0.512569 -0.698460 -0.714021 0.237409 -0.772599 0.246422 0.241944 0.243578 0.253879 0.227853 0.219020 0.252985 0.234337 0.238060 0.212693 0.245672 0.235137 0.257712 0.00000 1.36736284e-01 2.89148050e-01 -7.69691443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3475 0.7349 -1.9564 2.1186 -69.9151 -71.5234 -67.4972 -17.0893 1.1767 0.0710 -0.2699 -1.8781 2.1480 -17.0893 1.1767 0.0710 -18.3209 3.3053 23.1197 -2.0713 -18.0976 3.9562 4.0953 2.8412 9.1902 -1.1858 -1893.2182 -551.6876 -369.3161 -79.2833 0.1263 3.6530 7.2468 12.9582 23.1976 -459.8181 -384.5828 -151.0528 0.3530 -1.4649 1.7224 0 -554.2005763 4.091E-9 1.597E-5 -0.2006509,-1.3963343,1.5969852,-12.7055133,0.874884,0.0527747 C01 [X(C7H13N1O3)] 0.1367363 0.2891481 -0.7696914 @ 0.000020981 0.000006716 -0.000004388 0.000003428 0.000007732 0.000027463 -0.000020616 -0.000040351 -0.000025436 -0.000043264 -0.000000282 0.000010171 0.000071413 0.000002023 -0.000004070 -0.000033920 0.000011479 0.000011805 -0.000009164 -0.000017195 -0.000003975 -0.000014819 -0.000001507 0.000016014 -0.000019238 0.000002530 0.000001407 0.000037222 0.000036186 0.000005756 0.000005436 0.000014900 -0.000015162 0.000008837 0.000001071 -0.000010621 0.000001169 -0.000002969 -0.000011429 0.000001760 0.000003719 0.000003027 0.000003243 0.000008933 0.000003106 0.000002405 -0.000001747 0.000004383 -0.000003810 -0.000005349 -0.000010757 0.000003983 0.000004193 -0.000004426 -0.000004674 -0.000009199 0.000006143 0.000003441 -0.000008818 0.000006158 -0.000003465 -0.000015356 -0.000002985 -0.000002038 0.000005972 -0.000001319 -0.000002731 -0.000000034 0.000004350 -0.000005579 -0.000002644 -0.000005215 146.07979999999998 AuxInfo=1/0/N:11,8,9,7,6,10,5,4,3,1,2/E:(2,3)(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24O1O1O1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s5;s5;s3s7;s10;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000078349 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:11,8,9,7,6,10,5,4,3,1,2/E:(2,3)(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24O1O1O1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s5;s5;s3s7;s10;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9287.inp" -scrdir="/scratch/" chk=000078349-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 000078349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 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 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| 0.000283 0.000065 0.106371 0.025992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.048515e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.5393578478 136 316 136 43 43 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:11,8,9,7,6,10,5,4,3,1,2/E:(2,3)(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24O1O1O1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s5;s5;s3s7;s10;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272850 0.000000 5.345476 5.891401 0.000000 1.287462 1.285302 5.133578 0.000000 2.442914 2.469509 4.350665 1.575033 0.000000 2.929838 3.450980 2.832631 2.498253 1.555442 0.000000 3.446428 3.514481 2.444617 2.972493 2.616516 1.539964 0.000000 2.884912 3.514839 5.205705 2.498638 1.545506 2.544533 3.947240 0.000000 3.715090 2.717786 4.937051 2.530580 1.536649 2.585023 3.193549 2.549203 0.000000 4.710097 5.030013 1.259765 4.443444 3.965915 2.558496 1.534421 5.101370 4.515557 0.000000 5.562188 5.728946 2.435841 5.367349 5.208313 3.933650 2.597428 6.455769 5.664070 1.522737 0.000000 2.685319 3.918109 2.982563 2.765691 2.176335 1.104637 2.168428 2.665910 3.515896 2.857861 4.165404 0.000000 3.958459 4.355203 2.545317 3.461908 2.164924 1.105146 2.168798 2.820879 2.791100 2.711282 4.214045 1.772449 0.000000 4.032359 3.428632 3.040592 3.241659 2.830727 2.201983 1.110455 4.306665 2.833473 2.134296 2.922699 3.100750 2.600805 0.000000 2.954275 3.122862 3.239655 2.699691 2.958825 2.203639 1.107900 4.283922 3.690691 2.162697 2.712680 2.501392 3.100080 1.766724 0.000000 3.259467 3.529588 6.247514 2.785988 2.200962 3.516372 4.793609 1.104210 2.764386 6.063367 7.362788 3.707411 3.818587 5.004795 5.034703 0.000000 3.894312 4.442512 5.065749 3.468902 2.171263 2.776348 4.265478 1.104106 2.831714 5.205025 6.663719 2.961119 2.601563 4.584959 4.832179 1.788984 0.000000 2.551374 3.883132 5.287518 2.694950 2.193543 2.784376 4.178563 1.102105 3.506270 5.216379 6.526732 2.447062 3.204346 4.772763 4.354567 1.794666 1.793404 0.000000 4.026274 2.622594 4.825047 2.791574 2.206899 2.861238 2.894999 3.522166 1.101350 4.201306 5.131388 3.885758 3.155203 2.209151 3.332194 3.781645 3.849586 4.368679 0.000000 3.983161 2.705665 6.026308 2.787581 2.190696 3.542123 4.185574 2.780422 1.102519 5.573887 6.669026 4.349264 3.805569 3.807797 4.521162 2.537999 3.178582 3.773944 1.776554 0.000000 4.564533 3.814772 4.807567 3.488992 2.156618 2.828164 3.576205 2.798271 1.104646 4.640015 5.902622 3.781350 2.582284 3.206559 4.316480 3.107126 2.630439 3.820038 1.793265 1.791612 0.000000 5.350119 5.796821 3.038543 5.394043 5.487698 4.245359 2.994151 6.664100 6.161220 2.157430 1.107963 4.234020 4.714806 3.544551 2.736456 7.565946 6.991926 6.569279 5.688763 7.110431 6.526976 0.000000 5.701690 5.450051 3.256798 5.339438 5.304043 4.261447 2.756091 6.698721 5.526175 2.185137 1.105098 4.688524 4.615179 2.696909 2.754171 7.500006 6.979383 6.890822 4.809700 6.463191 5.850601 1.778024 0.000000 6.581903 6.785362 2.592098 6.390687 6.088003 4.725028 3.517250 7.268667 6.485167 2.168835 1.101078 4.930603 4.801904 3.778650 3.780125 8.219601 7.352017 7.343088 5.964485 7.528800 6.582588 1.792137 1.809364 0.000000 C7H13NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:11,8,9,7,6,10,5,4,3,1,2/E:(2,3)(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24O1O1O1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s1s2;s4;s5;s6;s5;s5;s3s7;s10;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6956217 0.5987983 0.5466597 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= 4278 NPrTT= 21591 LenC2= 4047 LenP2D= 14125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.13D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -553.771676535184 -553.805912767974 -0.034236232789 -551.514378992969 2.291533775004 -553.987191017421 -2.472812024452 -554.075457942930 -0.088266925508 -553.931284911056 0.144173031874 -554.153725326560 -0.222440415504 -554.189812561641 -0.036087235082 -554.198043755191 -0.008231193550 -554.200387071194 -0.002343316003 -554.200444466111 -0.000057394916 -554.200450747717 -0.000006281606 -554.200456501530 -0.000005753813 -554.200466229173 -0.000009727643 -554.200467664697 -0.000001435523 -554.200590314776 -0.000122650080 -554.200590378215 -0.000000063439 -554.200590119120 0.000000259095 -554.200590440593 -0.000000321473 -554.200590448902 -0.000000008309 -554.200590449715 -0.000000000813 -554.200590449751 -0.000000000036 -554.200590449760 -0.000000000009 -554.200590450 23 5.516439291194e+02 -2.584362060969e+03 8.339781835520e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760412. IVT= 76218 IEndB= 76218 NGot= 4160749568 MDV= 4117274765 LenX= 4117274765 LenY= 4117255828 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691277. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.33D-15 1.33D-09 XBig12= 1.72D+02 9.85D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.33D-15 1.33D-09 XBig12= 1.15D+02 2.06D+00. 72 vectors produced by pass 2 Test12= 5.33D-15 1.33D-09 XBig12= 2.33D-01 5.82D-02. 72 vectors produced by pass 3 Test12= 5.33D-15 1.33D-09 XBig12= 4.38D-05 7.30D-04. 38 vectors produced by pass 4 Test12= 5.33D-15 1.33D-09 XBig12= 2.20D-09 4.03D-06. 3 vectors produced by pass 5 Test12= 5.33D-15 1.33D-09 XBig12= 1.80D-13 3.54D-08. InvSVY: IOpt=1 It= 1 EMax= 6.88D-15 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.884 1.139 91.946 -2.612 4.368 86.089 132.099 -15.532 172.745 -16.357 24.206 200.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT563.300S 2017-06-13T11:33:24.000+02:00 -18.80718 -18.80506 -18.76622 -14.20342 -10.00303 -9.98323 -9.92249 -9.91933 -9.90927 -9.90897 -9.90775 -1.11226 -0.96198 -0.95867 -0.78949 -0.72129 -0.67787 -0.64566 -0.63538 -0.60057 -0.50710 -0.48906 -0.47228 -0.46547 -0.44710 -0.43449 -0.42333 -0.41107 -0.39941 -0.38304 -0.37408 -0.36884 -0.36496 -0.35067 -0.33968 -0.33241 -0.31980 -0.31485 -0.30820 -0.27438 -0.25198 -0.24177 -0.21130 -0.12792 -0.07300 0.03555 0.06433 0.06748 0.09443 0.09796 0.10287 0.11335 0.12088 0.13152 0.13934 0.14454 0.14828 0.15262 0.16007 0.17109 0.17560 0.18722 0.19528 0.20123 0.21363 0.22768 0.23178 0.23773 0.24575 0.25264 0.25844 0.27766 0.29324 0.31154 0.32984 0.33874 0.35241 0.35636 0.37346 0.37825 0.39345 0.41272 0.44700 0.45116 0.46279 0.49183 0.50452 0.53654 0.54608 0.55492 0.61112 0.62240 0.63347 0.65256 0.70098 0.71381 0.73106 0.76319 0.79407 0.81689 0.84166 0.85226 0.86910 0.90677 0.91360 0.94567 0.97005 0.99959 1.04371 1.05281 1.06788 1.07762 1.09418 1.12110 1.13489 1.16568 1.20518 1.24686 1.26190 1.27764 1.32927 1.42742 1.60770 1.61944 1.71141 22.39761 22.48894 22.59561 22.60484 22.62311 22.63215 22.66117 31.26905 41.45425 41.51223 41.53800 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C H H H H H H H H H H H H H -0.215554 -0.199699 -0.213290 0.097015 0.282656 -0.400153 -0.512596 -0.698369 -0.714009 0.237263 -0.772565 0.246413 0.241964 0.243584 0.253889 0.227828 0.219011 0.252959 0.234349 0.238083 0.212697 0.245673 0.235141 0.257710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.215554 -0.199699 -0.213290 0.097015 0.282656 0.088224 -0.015123 0.001429 -0.028881 0.237263 -0.034040 0.00000 1.35154560e-01 -4.09252766e-01 7.13385240e-01 9.68844187e+01 1.13927939e+00 9.19457074e+01 -2.61244146e+00 4.36759008e+00 8.60893553e+01 -13.5366 -8.6038 -0.0008 -0.0006 0.0006 13.0439 29.7413 35.2145 55.8186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0224 34.8385 55.6556 86.0198 115.7138 130.4003 173.5197 187.3208 225.9356 260.7927 285.2769 307.7434 353.1113 397.5521 431.7804 471.3118 500.8081 523.7479 581.7325 677.1298 738.4132 759.2698 805.8511 846.9633 904.4452 933.6325 948.4290 966.5473 1000.9662 1044.8569 1079.1157 1131.7227 1167.9612 1178.0837 1210.0547 1220.0085 1254.4485 1273.2276 1325.1934 1356.9655 1373.9920 1374.8740 1396.3483 1404.3320 1433.8978 1443.5095 1449.9767 1456.8097 1462.2773 1468.3430 1471.2689 1488.3193 1636.0564 2970.9225 2981.8581 2996.0631 3004.6246 3016.4909 3023.7038 3066.6968 3079.3656 3092.4007 3101.2072 3111.1947 3114.0205 3121.9749 5.4127 10.9394 3.7673 1.9924 1.1740 2.2856 1.2279 2.3607 1.2534 2.8424 2.9347 3.7290 3.0226 2.6936 3.3291 2.2736 4.0506 3.2672 3.8739 5.3364 1.4913 9.7017 3.5605 2.2740 1.7644 1.5145 1.6198 1.8073 1.2973 1.6774 2.8644 1.7359 1.8372 2.2610 2.0811 9.1439 2.5540 1.4957 1.3704 1.5756 1.2526 1.5326 2.1631 1.5232 1.1211 1.0674 1.0702 1.0580 1.0713 1.0664 1.0589 1.0538 7.6034 1.0600 1.0393 1.0355 1.0372 1.0597 1.0967 1.0950 1.1025 1.1002 1.0992 1.1002 1.0993 1.1005 0.0027 0.0078 0.0069 0.0087 0.0093 0.0229 0.0218 0.0488 0.0377 0.1139 0.1407 0.2081 0.2220 0.2508 0.3657 0.2976 0.5986 0.5280 0.7724 1.4416 0.4791 3.2953 1.3623 0.9611 0.8504 0.7778 0.8585 0.9948 0.7658 1.0790 1.9653 1.3099 1.4766 1.8489 1.7954 8.0188 2.3680 1.4286 1.4180 1.7094 1.3932 1.7069 2.4850 1.7699 1.3581 1.3105 1.3257 1.3230 1.3496 1.3547 1.3505 1.3753 11.9910 5.5126 5.4445 5.4765 5.5166 5.6813 5.9078 6.0674 6.1598 6.1988 6.2283 6.2744 6.2806 6.3197 8.6978 0.8873 4.3865 1.0741 0.9645 4.1678 0.6507 0.1555 0.1574 1.4506 4.2210 0.8929 5.0668 4.6958 1.6201 1.2300 3.8257 6.4294 3.7712 1.3449 3.3005 22.2039 0.6024 2.1518 12.0149 3.1740 1.7122 1.7545 0.4612 5.0085 0.1081 5.5037 7.9855 47.5960 9.4182 61.3117 17.5546 72.6366 24.4021 18.4285 60.0270 109.4184 68.9547 11.3559 27.4094 21.2133 4.6448 19.3833 6.3490 6.9691 11.7029 30.1106 101.5977 10.2368 4.6439 14.0200 12.2081 9.9424 5.7566 11.1982 11.5192 8.7892 24.7238 10.6388 27.0088 12.7415 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.16 0.06 0.04 0.11 -0.02 0.10 0.01 -0.11 0.39 -0.02 0.01 0.04 0.01 -0.01 -0.06 0.00 0.05 -0.11 -0.01 0.09 -0.15 0.01 0.02 -0.08 0.06 -0.10 -0.07 0.00 -0.01 0.04 0.00 0.03 -0.18 -0.04 0.04 -0.11 0.05 0.07 -0.11 -0.11 0.22 -0.17 0.05 0.05 -0.28 0.02 -0.06 -0.01 0.07 0.02 -0.19 -0.07 0.12 -0.07 0.09 -0.15 -0.04 0.07 -0.09 -0.02 0.04 -0.12 -0.14 0.04 -0.17 -0.34 -0.04 0.24 -0.33 0.00 0.04 -0.03 -0.41 -0.16 -0.09 0.60 0.15 0.00 -0.01 0.10 -0.12 0.03 -0.02 -0.04 -0.03 -0.03 -0.02 -0.01 -0.02 0.02 -0.04 -0.01 0.05 0.00 -0.05 -0.03 -0.06 -0.01 -0.02 -0.03 0.04 0.04 -0.05 0.02 0.23 0.01 -0.03 0.02 -0.01 -0.02 0.03 -0.05 -0.03 0.05 -0.06 0.00 0.08 -0.01 -0.08 -0.03 0.02 -0.04 -0.02 0.00 -0.05 -0.02 -0.05 -0.03 -0.02 -0.06 0.03 -0.04 -0.12 -0.02 -0.01 -0.01 0.13 0.31 -0.09 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