Gaussian 09 GINC-KIMIK2069 CBGUSER 000184662 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.10399999999993 0 1 AuxInfo=1/0/N:15,14,12,13,8,11,7,10,9,6,5,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23OOOO1O1CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s2;;s7;s4s6s7;s5s6s8;s3s7;s8;s11;s12s13;s3;s12;s13;s14;s1;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28520.inp" -scrdir="/scratch/" chk=000184662.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 R24 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 11 12 12 13 13 14 15 15 15 6 19 6 20 11 15 9 10 9 10 8 9 11 10 12 13 14 16 14 17 18 21 22 23 1.4038 0.992 1.4005 0.994 1.3546 1.4529 1.202 1.1962 1.5749 1.5662 1.4359 1.4715 1.3946 1.4992 1.3712 1.4383 1.4236 1.0907 1.3735 1.092 1.0926 1.0942 1.0966 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 1 1 1 2 2 9 8 8 9 7 7 10 4 4 6 5 5 6 3 3 7 8 8 14 11 11 14 12 12 13 3 3 3 21 21 22 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 20 15 2 9 10 9 10 10 9 11 11 10 12 12 6 7 7 6 8 8 7 13 13 14 16 16 14 17 17 13 18 18 21 22 23 22 23 23 110.405 110.4667 121.018 110.1455 107.4483 112.2284 112.8271 108.4406 105.7302 110.5183 117.3946 132.0699 111.556 123.1504 125.2898 122.4019 130.7143 106.705 126.3481 128.3238 105.2436 130.5116 109.5266 119.9607 118.3267 121.3369 120.3364 120.5172 117.5629 121.9198 120.6222 118.8921 120.4852 110.5002 110.0084 101.4214 111.1926 111.6496 111.6765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 19 19 19 20 20 20 15 15 11 11 11 1 1 2 2 10 10 1 1 2 2 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 3 3 7 7 8 8 16 16 11 11 17 17 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 11 11 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 9 10 1 9 10 7 13 21 22 23 4 7 4 7 4 7 5 8 5 8 5 8 10 12 10 12 4 6 4 6 3 13 3 13 5 6 5 6 14 16 14 16 14 17 14 17 13 18 13 18 12 18 12 18 53.8858 177.1477 -67.0385 63.6929 -56.3692 -173.1398 2.7475 -176.8508 57.0448 -66.1086 175.5582 -68.9261 115.4539 52.6743 -122.9457 171.0407 -4.5793 62.5142 -114.3594 -59.3874 123.7389 179.3622 2.4886 -3.6335 177.0371 177.6925 -1.6369 -170.0294 5.0905 8.3846 -176.4955 -177.6424 1.9206 4.0306 -176.4064 -176.2591 0.5312 3.0532 179.8434 0.3128 -179.7583 -178.9232 1.0057 178.6724 -1.2145 -0.9751 179.138 0.7247 -179.533 -179.2049 0.5374 -0.4024 179.8594 179.4794 -0.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5278 LenP2D= 18326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00461 0.00966 0.01288 0.01456 0.01593 0.01702 0.01831 0.01961 0.02035 0.02088 0.02145 0.02247 0.02613 0.02791 0.03284 0.07466 0.08326 0.09848 0.10319 0.10793 0.12893 0.15056 0.15863 0.15978 0.16000 0.16027 0.16125 0.16151 0.16444 0.21562 0.22175 0.23551 0.24363 0.24462 0.24743 0.24871 0.25267 0.25664 0.26268 0.31347 0.34005 0.34231 0.34288 0.34512 0.34565 0.34708 0.34823 0.36153 0.37860 0.39023 0.39259 0.42897 0.44768 0.46182 0.48390 0.48706 0.49101 0.50246 0.54643 0.76438 0.86962 1.04013 RFO step: Lambda=-2.47306063D-07. 1 2 0.00077171 0.00000041 0.00000077 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D55 2.75216 1.88040 2.70780 1.88402 2.61126 2.79897 2.38478 2.37178 2.93701 2.92738 2.72112 2.79917 2.69890 2.81132 2.64799 2.69562 2.67986 2.06669 2.65992 2.06791 2.06927 2.08955 2.08012 2.07743 1.87852 1.87695 2.11426 1.96535 1.86276 1.92793 1.94981 1.92911 1.82274 1.89546 2.06786 2.31482 1.93763 2.14458 2.20082 2.11638 2.27288 1.88496 2.19245 2.22438 1.86416 2.23473 1.98486 2.06354 2.05511 2.09738 2.13056 2.12450 2.04608 2.11229 2.10798 2.09627 2.07875 1.91776 1.93584 1.82025 1.91371 1.92572 1.94890 1.11605 -3.02155 -1.05014 1.30569 -0.79037 -2.81195 0.39658 -2.73370 0.85105 -1.26772 2.91507 -1.40313 1.86808 0.75212 -2.25985 2.83766 -0.17431 1.17515 -1.89943 -1.01172 2.19689 -3.11118 0.09743 -0.12885 2.99527 3.10712 -0.05195 -2.80671 0.18965 0.22206 -3.06477 -3.05002 0.07982 0.21326 -2.94008 -3.05811 0.01486 0.10165 -3.10856 -0.00910 -3.13340 3.11230 -0.01200 3.08067 -0.03409 -0.05081 3.11761 0.04076 -3.12154 -3.11847 0.00241 -0.01093 -3.13202 3.10283 -0.01826 0.00006 -0.00002 0.00004 0.00000 -0.00002 -0.00002 -0.00024 -0.00006 0.00008 0.00005 0.00003 0.00005 -0.00001 0.00009 0.00002 0.00006 0.00004 0.00001 0.00006 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00007 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00005 -0.00005 0.00004 0.00004 -0.00001 -0.00003 -0.00003 0.00004 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00003 -0.00005 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00009 0.00003 0.00001 0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00006 0.00002 -0.00002 -0.00065 -0.00065 -0.00066 -0.00025 -0.00022 -0.00024 0.00020 -0.00006 -0.00058 -0.00064 -0.00057 0.00102 0.00011 0.00101 0.00010 0.00102 0.00011 0.00074 -0.00017 0.00074 -0.00018 0.00072 -0.00020 -0.00016 -0.00007 -0.00018 -0.00009 -0.00100 0.00002 -0.00097 0.00006 -0.00018 0.00008 -0.00022 0.00005 -0.00072 0.00022 -0.00081 0.00013 0.00007 0.00003 0.00017 0.00013 0.00017 0.00016 -0.00006 -0.00006 -0.00004 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00004 0.00003 0.00017 -0.00002 0.00014 0.00001 -0.00008 -0.00004 -0.00027 -0.00004 0.00023 0.00007 0.00005 0.00015 0.00001 0.00018 0.00006 0.00004 0.00001 0.00003 0.00012 0.00000 0.00000 0.00002 -0.00004 0.00006 -0.00004 -0.00025 0.00019 -0.00002 0.00005 -0.00018 -0.00014 0.00030 -0.00001 0.00000 -0.00001 0.00007 0.00003 0.00004 -0.00006 0.00002 0.00017 -0.00009 0.00010 -0.00010 -0.00004 -0.00017 0.00016 0.00000 -0.00002 -0.00022 0.00025 0.00002 0.00017 -0.00018 -0.00001 0.00017 -0.00016 0.00021 -0.00020 0.00019 -0.00004 -0.00007 -0.00007 0.00009 -0.00007 -0.00015 0.00119 0.00124 0.00116 0.00029 0.00074 -0.00042 -0.00038 -0.00030 -0.00022 -0.00095 -0.00030 -0.00103 -0.00002 -0.00076 0.00029 0.00087 0.00023 0.00082 0.00025 0.00084 0.00015 0.00050 -0.00044 -0.00009 -0.00041 0.00039 0.00029 0.00109 0.00012 -0.00034 -0.00063 -0.00110 -0.00005 -0.00064 -0.00042 -0.00101 0.00039 0.00021 0.00080 0.00061 0.00007 -0.00020 0.00047 0.00020 -0.00026 -0.00014 -0.00008 0.00004 -0.00017 -0.00029 0.00012 0.00000 0.00014 -0.00003 0.00011 0.00001 -0.00005 -0.00006 -0.00032 -0.00009 0.00027 0.00010 0.00004 0.00012 -0.00001 0.00022 0.00004 0.00007 0.00003 0.00003 0.00012 -0.00001 0.00000 0.00002 0.00005 0.00003 -0.00009 -0.00022 0.00016 -0.00003 0.00002 -0.00017 -0.00012 0.00030 -0.00001 0.00000 0.00003 0.00004 0.00004 0.00001 -0.00005 0.00010 0.00020 -0.00008 0.00015 -0.00007 -0.00006 -0.00018 0.00018 0.00000 -0.00001 -0.00022 0.00024 0.00000 0.00018 -0.00017 0.00000 0.00015 -0.00015 0.00023 -0.00023 0.00014 0.00002 -0.00006 -0.00009 -0.00057 -0.00072 -0.00080 0.00095 0.00102 0.00092 0.00049 0.00069 -0.00100 -0.00102 -0.00088 0.00080 -0.00084 0.00071 -0.00093 0.00099 -0.00065 0.00103 0.00070 0.00097 0.00064 0.00096 0.00064 0.00000 0.00044 -0.00062 -0.00018 -0.00141 0.00041 -0.00068 0.00115 -0.00006 -0.00026 -0.00085 -0.00105 -0.00076 -0.00042 -0.00122 -0.00088 0.00046 0.00023 0.00097 0.00074 0.00024 -0.00004 0.00042 0.00014 -0.00030 -0.00017 -0.00008 0.00005 -0.00013 -0.00027 0.00016 0.00003 2.75230 1.88036 2.70791 1.88403 2.61120 2.79891 2.38446 2.37169 2.93728 2.92748 2.72116 2.79929 2.69888 2.81154 2.64803 2.69569 2.67989 2.06672 2.66004 2.06791 2.06927 2.08958 2.08017 2.07746 1.87844 1.87673 2.11442 1.96532 1.86278 1.92776 1.94969 1.92941 1.82273 1.89545 2.06788 2.31486 1.93768 2.14460 2.20077 2.11648 2.27308 1.88488 2.19260 2.22431 1.86409 2.23455 1.98504 2.06353 2.05510 2.09715 2.13080 2.12449 2.04626 2.11212 2.10797 2.09643 2.07860 1.91799 1.93561 1.82039 1.91373 1.92567 1.94882 1.11549 -3.02226 -1.05094 1.30664 -0.78935 -2.81103 0.39707 -2.73302 0.85005 -1.26874 2.91419 -1.40233 1.86724 0.75283 -2.26078 2.83866 -0.17495 1.17618 -1.89873 -1.01075 2.19753 -3.11021 0.09807 -0.12885 2.99571 3.10650 -0.05213 -2.80813 0.19006 0.22138 -3.06362 -3.05008 0.07956 0.21241 -2.94113 -3.05887 0.01444 0.10043 -3.10944 -0.00864 -3.13317 3.11327 -0.01125 3.08091 -0.03413 -0.05040 3.11775 0.04046 -3.12171 -3.11855 0.00246 -0.01106 -3.13228 3.10299 -0.01824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000034 0.002474 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.684267e-07 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 R24 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 11 12 12 13 13 14 15 15 15 6 19 6 20 11 15 9 10 9 10 8 9 11 10 12 13 14 16 14 17 18 21 22 23 1.4564 0.9951 1.4329 0.997 1.3818 1.4812 1.262 1.2551 1.5542 1.5491 1.44 1.4813 1.4282 1.4877 1.4013 1.4265 1.4181 1.0936 1.4076 1.0943 1.095 1.1057 1.1008 1.0993 -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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 11 1 1 1 2 2 9 8 8 9 7 7 10 4 4 6 5 5 6 3 3 7 8 8 14 11 11 14 12 12 13 3 3 3 21 21 22 1 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 20 15 2 9 10 9 10 10 9 11 11 10 12 12 6 7 7 6 8 8 7 13 13 14 16 16 14 17 17 13 18 18 21 22 23 22 23 23 107.6314 107.5411 121.138 112.6061 106.7284 110.4622 111.716 110.53 104.4354 108.6016 118.4794 132.6296 111.0181 122.8756 126.0978 121.2596 130.2265 108.0002 125.6181 127.4474 106.8083 128.0407 113.7244 118.2319 117.749 120.1709 122.0724 121.7246 117.2317 121.0255 120.7781 120.1077 119.1037 109.8798 110.9157 104.2925 109.6477 110.3359 111.664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 19 19 19 20 20 20 15 15 11 11 11 1 1 2 2 10 10 1 1 2 2 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 3 3 7 7 8 8 16 16 11 11 17 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 11 11 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 9 10 1 9 10 7 13 21 22 23 4 7 4 7 4 7 5 8 5 8 5 8 10 12 10 12 4 6 4 6 3 13 3 13 5 6 5 6 14 16 14 16 14 17 14 17 13 18 13 18 12 18 12 63.9452 -173.1218 -60.1685 74.8108 -45.2847 -161.113 22.7225 -156.6296 48.7617 -72.6348 167.0212 -80.3936 107.0333 43.0932 -129.4799 162.5861 -9.987 67.3313 -108.8291 -57.9673 125.8722 -178.2573 5.5823 -7.3825 171.6161 178.0248 -2.9765 -160.8129 10.8659 12.7229 -175.5983 -174.7535 4.5733 12.2188 -168.4543 -175.2167 0.8516 5.8241 -178.1075 -0.5214 -179.5307 178.3217 -0.6875 176.5095 -1.9533 -2.9114 178.6258 2.3354 -178.8511 -178.6754 0.1381 -0.6262 -179.4514 177.7789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.10399999999993 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85949 0.94305 0.89247 1.06000 1.23951 1.16871 0.28173 0.45395 0.37070 1.13229 0.85947 0.94388 0.89296 1.21744 1.09601 1.15362 0.43159 0.31791 0.35390 1.13227 0.85938 0.94474 0.88418 1.17957 0.99634 1.28143 0.36765 0.14093 0.45663 1.13242 0.85920 0.97248 0.84864 1.33798 1.09084 0.98660 0.40544 0.20139 0.32922 1.13246 0.85917 0.97896 0.83367 1.22205 1.21481 0.96658 0.28638 0.29931 0.32441 1.17444 0.81373 0.74930 0.54086 0.85534 0.91024 0.72823 0.16577 0.21389 0.01556 1.17422 0.81380 0.74332 0.47103 0.90917 0.91469 0.83603 -0.05544 -0.07717 0.25503 1.17434 0.81372 0.75589 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-31.8341 -16.7531 74.3065 8.3701 80.8395 -506.8300 -374.4662 -265.8683 5.4355 27.6549 0.8924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:15,14,12,13,8,11,7,10,9,6,5,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23OOOO1O1CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s2;;s7;s4s6s7;s5s6s8;s3s7;s8;s11;s12s13;s3;s12;s13;s14;s1;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403874 0.000000 5.324771 5.697727 0.000000 3.084574 2.888242 3.416147 0.000000 3.099877 3.021912 6.132373 4.812489 0.000000 1.456380 1.432906 4.734522 2.458386 2.497914 0.000000 3.315335 3.550187 2.526143 2.490204 3.623099 2.456112 0.000000 3.366986 3.496842 3.785345 3.587174 2.461521 2.438393 1.439955 0.000000 2.416530 2.473212 3.291066 1.261970 3.673118 1.554200 1.481256 2.372414 0.000000 2.469447 2.451498 4.936957 3.638393 1.255091 1.549103 2.413160 1.487687 2.452679 0.000000 4.613141 4.907528 1.381818 3.272277 4.884792 3.868344 1.428196 2.464650 2.664464 3.746429 0.000000 4.658636 4.766467 4.254699 4.871460 3.081281 3.802824 2.495498 1.401254 3.710815 2.575481 2.883363 0.000000 5.624061 5.862906 2.351661 4.632164 5.200920 4.830695 2.449888 2.791431 3.885786 4.270326 1.426460 2.456661 0.000000 5.648503 5.809221 3.670108 5.277737 4.481637 4.810406 2.843548 2.413503 4.289407 3.829884 2.475407 1.418119 1.407570 0.000000 4.987191 5.624914 1.481151 2.950927 6.535893 4.695264 3.067474 4.468101 3.219338 5.304280 2.493974 5.248242 3.709371 4.920932 0.000000 5.097115 5.137199 5.347573 5.735964 2.874464 4.296850 3.479936 2.167937 4.531936 2.839039 3.976744 1.093644 3.457696 2.203216 6.318074 0.000000 6.612269 6.875822 2.500554 5.383374 6.288651 5.860752 3.428198 3.885542 4.795202 5.362897 2.158895 3.452880 1.094293 2.183237 3.929089 4.372751 0.000000 6.664790 6.804078 4.514105 6.360951 5.222544 5.842719 3.938237 3.412866 5.381473 4.745046 3.456393 2.183579 2.163252 1.095011 5.839367 2.548203 2.504327 0.000000 0.995063 2.622344 6.228461 3.998095 2.835758 1.997271 4.067594 3.808027 3.283293 2.631221 5.409633 4.984376 6.291963 6.124158 5.962659 5.220839 7.319116 7.077810 0.000000 2.701924 0.996981 5.665785 2.473358 3.984690 1.976945 3.849470 4.131283 2.527050 3.286500 5.098420 5.459274 6.209840 6.360875 5.391367 5.952006 7.154350 7.396205 3.095451 0.000000 4.422337 5.520110 2.128454 3.091747 6.203254 4.423025 3.040973 4.314592 3.146080 5.031064 2.733555 5.146482 3.920827 4.971477 1.105744 6.159123 4.264371 5.908634 5.370822 5.356816 0.000000 4.687444 5.006022 2.137649 2.156183 6.402286 4.302730 3.104214 4.536722 2.805391 5.153985 2.903669 5.506190 4.255133 5.369500 1.100754 6.549229 4.610141 6.356097 5.677242 4.624746 1.803560 0.000000 6.025656 6.682319 2.050921 3.921171 7.619541 5.787407 4.112905 5.493979 4.306279 6.391995 3.328029 6.159219 4.338009 5.654794 1.099328 7.240615 4.295295 6.473286 7.004234 6.388873 1.809992 1.820336 0.000000 0.8654706 0.5715020 0.3766433 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5268 LenP2D= 18255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.61D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -760.732488565526 -760.813968434444 -0.081479868918 -760.926185944957 -0.112217510513 -760.234523507108 0.691662437849 -760.942672568930 -0.708149061822 -761.011738207424 -0.069065638494 -761.013051018425 -0.001312811001 -761.013163227799 -0.000112209374 -761.013183373711 -0.000020145912 -761.013187560931 -0.000004187219 -761.013185234217 0.000002326714 -761.013185233933 0.000000000285 -761.013185397853 -0.000000163920 -761.013185457388 -0.000000059536 -761.013185467599 -0.000000010210 -761.013185468002 -0.000000000404 -761.013185468032 -0.000000000030 -761.013185468046 -0.000000000014 -761.013185468 18 7.586015105068e+02 -3.776672236520e+03 1.260030333076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13896141e+00 5.10602258e-02 7.21820277e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005624959 0.016205225 0.028873100 -0.013842090 -0.000566839 -0.027941721 0.008773214 0.004996682 -0.001424884 0.000682468 0.079045871 -0.028206835 -0.062445972 -0.058884541 0.015970609 0.012133742 -0.011157763 -0.000710743 -0.009673430 -0.004713669 0.001696469 -0.015554163 0.013065487 -0.001014389 -0.024154669 -0.076339438 0.025052372 0.067758342 0.064125052 -0.018106300 0.026294709 -0.020606811 0.001801869 0.011105902 -0.020006221 0.003625263 0.001700070 0.015095319 -0.002534686 -0.011323599 -0.021634469 0.002995414 0.013883070 0.008615476 -0.003857377 -0.002772673 -0.000868221 0.000159764 0.000732607 0.001343562 0.000064275 0.001982438 -0.001014415 0.000169068 0.000335804 -0.003004592 -0.000391787 0.002516222 0.000565221 0.000629721 -0.001741987 0.003946187 0.001959757 0.000158997 0.004209962 0.001116044 -0.000924044 0.007582937 0.000074999 0.079045871 0.023049248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.034907534340 -761.034939661069 -0.000032126729 -761.034936083239 0.000003577830 -761.034940097083 -0.000004013844 -761.034940184941 -0.000000087858 -761.034940206681 -0.000000021740 -761.034940208410 -0.000000001729 -761.034940208507 -0.000000000097 -761.034940208547 -0.000000000040 -761.034940208534 0.000000000013 -761.034940209 10 7.576715064169e+02 -3.751919458822e+03 1.248131200825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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 V V V V V V V V V V V V -18.822781 -18.790687 -18.789433 -18.788766 -18.784535 -10.028587 -10.017778 -10.011684 -10.011395 -9.957263 -9.956729 -9.953190 -9.949062 -9.943798 -9.940962 -1.006793 -0.998624 -0.978231 -0.967881 -0.932182 -0.827285 -0.764187 -0.722542 -0.675262 -0.660267 -0.615842 -0.581774 -0.553793 -0.527574 -0.509857 -0.479469 -0.472051 -0.463577 -0.447096 -0.430856 -0.425270 -0.409448 -0.394443 -0.390586 -0.385660 -0.374005 -0.361830 -0.358348 -0.350699 -0.348243 -0.317322 -0.311786 -0.297661 -0.281627 -0.268675 -0.254030 -0.241317 -0.229678 -0.218724 -0.132681 -0.114268 -0.038689 -0.030378 0.021559 0.034557 0.067438 0.081482 0.086293 0.097207 0.113478 0.119066 0.138961 0.142698 0.147878 0.158834 0.165177 0.171141 0.180929 0.186852 0.196040 0.214000 0.219948 0.227805 0.247394 0.250912 0.251650 0.265700 0.285595 0.297961 0.300154 0.303718 0.321301 0.327876 0.335295 0.342588 0.355981 0.363009 0.369147 0.375483 0.379915 0.396615 0.415346 0.422289 0.431675 0.437249 0.454227 0.463176 0.470608 0.491003 0.503647 0.518939 0.531457 0.555627 0.583603 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6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85939 0.94978 0.91030 1.11218 1.20009 1.11863 0.33673 0.44325 0.35145 1.13236 0.85940 0.94933 0.90490 1.19814 1.12427 1.11838 0.43073 0.34356 0.34019 1.13231 0.85939 0.94503 0.89490 1.18820 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0.19416 0.50978 0.20701 0.50907 0.22520 0.51363 0.24095 0.47623 0.14563 0.47254 0.14868 0.51091 0.26261 0.50425 0.20759 0.51300 0.24936 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 O O O O O C C C C C C C C C C H H H H H H H H -0.414194 -0.401254 -0.254778 -0.208292 -0.164652 -0.089597 0.053863 0.239660 0.090869 0.031832 0.263492 -0.395689 -0.346002 -0.181077 -0.527743 0.283208 0.265730 0.245419 0.378135 0.378784 0.226482 0.288162 0.237643 0.00000 1.47434607e+00 -8.94119799e-02 4.58877449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7474 -0.2273 1.1664 3.9313 -85.1133 -80.1903 -87.9990 -7.3716 0.1990 -0.5240 -0.6791 4.2439 -3.5648 -7.3716 0.1990 -0.5240 -2.6196 18.2902 51.8783 33.9486 35.1940 31.0519 -18.5020 16.1890 19.4833 3.4230 -2005.7302 -1238.8745 -291.2814 -100.9931 -23.2722 -2.9319 92.9710 16.1818 106.6127 -505.4999 -382.0702 -284.7228 26.8360 31.9808 -7.7574 0 -761.0349402 4.838E-9 6.598E-5 -0.504906,3.1552432,-2.6503372,-5.4806104,0.1479806,-0.3895564 C01 [X(C10H8O5)] 1.4743461 -0.089412 0.4588774 @ -0.000047513 -0.000005460 0.000067993 -0.000051122 0.000035175 -0.000024186 -0.000085455 0.000037647 -0.000013619 -0.000006108 -0.000167133 0.000192579 0.000047261 0.000023464 -0.000028599 -0.000028913 -0.000006811 0.000016608 0.000057691 0.000002107 0.000012961 0.000047357 -0.000023243 -0.000026949 0.000037250 0.000205945 -0.000334105 -0.000118202 -0.000039488 0.000110777 0.000037056 0.000034241 0.000004984 0.000007406 -0.000023119 0.000004706 0.000047749 0.000011294 0.000009620 -0.000004360 -0.000050028 0.000030686 0.000025592 -0.000056927 0.000018611 -0.000033945 0.000002673 -0.000012546 -0.000003383 -0.000022756 0.000002114 0.000014206 0.000004456 -0.000006213 0.000020791 0.000013256 -0.000004444 0.000033990 -0.000007927 -0.000009838 0.000005345 0.000010706 0.000025373 -0.000001772 0.000001819 -0.000038096 -0.000000922 0.000020108 0.000001581 200.10399999999993 AuxInfo=1/0/N:15,14,12,13,8,11,7,10,9,6,5,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23OOOO1O1CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s2;;s7;s4s6s7;s5s6s8;s3s7;s8;s11;s12s13;s3;s12;s13;s14;s1;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000184662 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:15,14,12,13,8,11,7,10,9,6,5,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23OOOO1O1CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s2;;s7;s4s6s7;s5s6s8;s3s7;s8;s11;s12s13;s3;s12;s13;s14;s1;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29228.inp" -scrdir="/scratch/" chk=000184662-Freq.chk nprocshared=4 mem=3GB #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 000184662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000339 0.000072 0.013159 0.003414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.469984e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.0818259295 166 392 166 54 54 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 23 23 23 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 0 200.10399999999993 AuxInfo=1/0/N:15,14,12,13,8,11,7,10,9,6,5,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23OOOO1O1CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s2;;s7;s4s6s7;s5s6s8;s3s7;s8;s11;s12s13;s3;s12;s13;s14;s1;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403874 0.000000 5.324771 5.697726 0.000000 3.084575 2.888242 3.416147 0.000000 3.099878 3.021911 6.132373 4.812489 0.000000 1.456380 1.432906 4.734522 2.458386 2.497915 0.000000 3.315336 3.550187 2.526143 2.490204 3.623099 2.456112 0.000000 3.366986 3.496842 3.785345 3.587174 2.461521 2.438393 1.439954 0.000000 2.416530 2.473212 3.291066 1.261970 3.673118 1.554200 1.481256 2.372414 0.000000 2.469448 2.451498 4.936957 3.638394 1.255091 1.549103 2.413160 1.487687 2.452679 0.000000 4.613141 4.907528 1.381818 3.272277 4.884792 3.868344 1.428196 2.464649 2.664464 3.746430 0.000000 4.658636 4.766467 4.254698 4.871460 3.081281 3.802824 2.495498 1.401254 3.710815 2.575481 2.883363 0.000000 5.624062 5.862906 2.351660 4.632164 5.200920 4.830695 2.449889 2.791431 3.885786 4.270327 1.426460 2.456661 0.000000 5.648503 5.809220 3.670108 5.277737 4.481637 4.810405 2.843548 2.413502 4.289406 3.829883 2.475406 1.418118 1.407571 0.000000 4.987192 5.624915 1.481151 2.950927 6.535894 4.695264 3.067474 4.468100 3.219338 5.304281 2.493975 5.248242 3.709370 4.920932 0.000000 5.097116 5.137199 5.347573 5.735965 2.874464 4.296851 3.479937 2.167938 4.531936 2.839039 3.976744 1.093644 3.457696 2.203215 6.318074 0.000000 6.612269 6.875822 2.500553 5.383374 6.288651 5.860752 3.428198 3.885541 4.795202 5.362897 2.158895 3.452880 1.094292 2.183238 3.929089 4.372751 0.000000 6.664790 6.804077 4.514104 6.360950 5.222545 5.842719 3.938237 3.412866 5.381473 4.745046 3.456392 2.183579 2.163252 1.095011 5.839367 2.548203 2.504327 0.000000 0.995062 2.622344 6.228461 3.998095 2.835759 1.997271 4.067594 3.808027 3.283294 2.631222 5.409633 4.984376 6.291963 6.124158 5.962659 5.220839 7.319116 7.077810 0.000000 2.701924 0.996981 5.665785 2.473358 3.984690 1.976944 3.849470 4.131282 2.527050 3.286499 5.098420 5.459273 6.209840 6.360874 5.391368 5.952006 7.154350 7.396205 3.095451 0.000000 4.422337 5.520110 2.128453 3.091747 6.203255 4.423025 3.040973 4.314592 3.146080 5.031064 2.733555 5.146482 3.920827 4.971476 1.105743 6.159122 4.264370 5.908633 5.370822 5.356816 0.000000 4.687444 5.006022 2.137649 2.156184 6.402286 4.302730 3.104214 4.536722 2.805392 5.153986 2.903669 5.506190 4.255133 5.369500 1.100754 6.549230 4.610140 6.356096 5.677242 4.624746 1.803559 0.000000 6.025656 6.682318 2.050921 3.921171 7.619541 5.787406 4.112905 5.493978 4.306279 6.391996 3.328029 6.159218 4.338008 5.654793 1.099327 7.240615 4.295294 6.473285 7.004233 6.388873 1.809991 1.820335 0.000000 C10H8O5 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 0 200.10399999999993 AuxInfo=1/0/N:15,14,12,13,8,11,7,10,9,6,5,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23OOOO1O1CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s2;;s7;s4s6s7;s5s6s8;s3s7;s8;s11;s12s13;s3;s12;s13;s14;s1;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8654707 0.5715019 0.3766433 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= 5671 NPrTT= 29742 LenC2= 5268 LenP2D= 18255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.61D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -760.756614892453 -760.825257817211 -0.068642924758 -760.926446586306 -0.101188769095 -760.210488410474 0.715958175831 -760.968982265646 -0.758493855172 -761.031907096146 -0.062924830499 -761.034646572068 -0.002739475922 -761.034974722848 -0.000328150780 -761.035008280590 -0.000033557742 -761.035016387823 -0.000008107233 -761.034908954564 0.000107433259 -761.034908511287 0.000000443277 -761.034909233599 -0.000000722313 -761.034909270586 -0.000000036987 -761.034909301549 -0.000000030963 -761.034909302798 -0.000000001250 -761.034909302888 -0.000000000090 -761.034909302917 -0.000000000029 -761.034909302921 -0.000000000004 -761.034909303 19 7.576717562399e+02 -3.751920081848e+03 1.248131590375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.40D-15 1.39D-09 XBig12= 5.12D+02 1.48D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 1.66D+02 2.44D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 6.51D-01 1.23D-01. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 5.27D-04 2.10D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 1.64D-07 4.20D-05. 16 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 1.25D-11 3.25D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 2.94D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 354 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.322 -0.657 153.750 1.567 2.150 65.814 350.971 9.024 340.110 6.054 14.354 110.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1044S 2017-10-13T18:32:06.000+02:00 -18.82277 -18.79069 -18.78943 -18.78875 -18.78453 -10.02859 -10.01777 -10.01168 -10.01138 -9.95725 -9.95673 -9.95319 -9.94906 -9.94380 -9.94096 -1.00679 -0.99862 -0.97823 -0.96788 -0.93218 -0.82728 -0.76418 -0.72254 -0.67526 -0.66026 -0.61584 -0.58177 -0.55379 -0.52757 -0.50985 -0.47946 -0.47205 -0.46357 -0.44709 -0.43085 -0.42527 -0.40944 -0.39444 -0.39058 -0.38566 -0.37400 -0.36183 -0.35834 -0.35070 -0.34824 -0.31732 -0.31178 -0.29766 -0.28162 -0.26867 -0.25403 -0.24131 -0.22967 -0.21872 -0.13268 -0.11427 -0.03868 -0.03037 0.02157 0.03456 0.06744 0.08149 0.08630 0.09721 0.11348 0.11907 0.13896 0.14270 0.14788 0.15884 0.16519 0.17115 0.18093 0.18687 0.19604 0.21404 0.21995 0.22781 0.24744 0.25092 0.25164 0.26571 0.28560 0.29799 0.30017 0.30372 0.32130 0.32789 0.33530 0.34261 0.35598 0.36305 0.36914 0.37550 0.37991 0.39666 0.41536 0.42228 0.43174 0.43728 0.45425 0.46321 0.47063 0.49098 0.50367 0.51894 0.53145 0.55564 0.58361 0.59020 0.60470 0.63867 0.64912 0.66083 0.67826 0.69802 0.70926 0.73771 0.76414 0.78249 0.80086 0.80559 0.81275 0.84239 0.85528 0.87703 0.88649 0.89709 0.91499 0.93541 0.95748 0.98156 1.00384 1.01265 1.05544 1.07433 1.08086 1.10185 1.11764 1.13690 1.17256 1.19363 1.20717 1.21142 1.24481 1.41189 1.61491 1.66110 1.69749 1.74627 1.75908 22.23141 22.47963 22.50232 22.52141 22.54798 22.56707 22.62039 22.64114 22.67092 22.75074 41.48467 41.49947 41.52267 41.52499 41.53812 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 O O O O O C C C C C C C C C C H H H H H H H H -0.414182 -0.401267 -0.254841 -0.208344 -0.164659 -0.089663 0.053948 0.239848 0.090905 0.031759 0.263559 -0.395791 -0.346039 -0.181010 -0.527728 0.283218 0.265734 0.245396 0.378126 0.378783 0.226447 0.288149 0.237652 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C C C C C C C -0.036057 -0.022484 -0.254841 -0.208344 -0.164659 -0.089663 0.053948 0.239848 0.090905 0.031759 0.263559 -0.112573 -0.080305 0.064386 0.224520 0.00000 -1.46734866e+00 1.92073373e-01 4.49783954e-01 1.63322360e+02 -6.56819080e-01 1.53750107e+02 1.56670284e+00 2.14957591e+00 6.58143140e+01 -7.9051 -4.8174 -3.2729 -0.0007 -0.0003 -0.0001 43.6766 68.2032 113.0637 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 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 43.6717 68.1897 113.0628 145.0481 157.2387 189.7686 209.3805 224.8740 242.0220 271.0307 293.4667 314.6654 332.8853 387.5796 434.0092 446.2830 458.6299 474.3434 546.5642 552.2267 575.9466 590.5948 666.5345 703.8636 747.9907 776.3599 815.0133 832.8568 850.0656 923.1222 927.2514 960.8465 985.4504 998.3440 1017.8723 1052.5815 1108.7001 1119.2672 1156.5744 1168.3994 1213.4259 1248.7802 1256.9253 1321.9895 1345.3728 1408.9226 1419.4492 1432.4280 1452.9195 1470.0004 1473.2513 1555.9923 1599.0637 1625.0613 1657.9100 2990.6496 3102.0192 3143.4641 3148.0425 3168.8357 3179.2028 3482.9329 3516.3352 7.8812 4.7983 3.3753 1.7820 2.9254 5.4610 5.7553 2.9895 5.2664 5.0380 4.4990 4.6697 5.7466 1.3918 3.0540 4.8766 4.6048 1.7601 7.7765 4.7907 5.9099 6.5230 4.7837 6.1283 4.6573 3.0771 6.6996 2.2296 5.3582 8.4084 1.4416 3.5838 8.1930 1.3974 4.9608 2.2800 2.1036 1.2507 1.4004 1.2169 2.2988 2.0024 6.2223 2.3205 1.7739 2.9465 3.3912 2.1534 1.0531 1.8489 1.0783 6.5108 7.5012 10.2913 12.1702 1.0320 1.1017 1.1052 1.0876 1.0924 1.0991 1.0647 1.0654 0.0089 0.0131 0.0254 0.0221 0.0426 0.1159 0.1487 0.0891 0.1818 0.2180 0.2283 0.2724 0.3752 0.1232 0.3389 0.5723 0.5707 0.2333 1.3687 0.8608 1.1550 1.3405 1.2522 1.7888 1.5352 1.0927 2.6220 0.9112 2.2813 4.2217 0.7303 1.9494 4.6877 0.8206 3.0282 1.4883 1.5235 0.9231 1.1037 0.9788 1.9942 1.8398 5.7919 2.3894 1.8917 3.4461 4.0258 2.6032 1.3098 2.3539 1.3789 9.2875 11.3009 16.0125 19.7092 5.4384 6.2458 6.4342 6.3506 6.4631 6.5453 7.6100 7.7616 1.4935 0.1390 9.8594 0.3070 0.9875 7.0946 2.3688 1.4348 1.3986 4.2852 2.9161 27.3520 2.8657 110.6380 11.3713 15.1952 8.3518 115.1811 0.7156 8.4100 82.4549 37.4998 6.0475 4.2098 47.8018 9.6049 53.9582 36.9984 45.4686 53.0401 2.3687 87.1971 98.3117 10.4273 129.5910 25.7892 89.6458 2.6433 2.3853 0.7471 45.6612 19.8658 158.5245 67.5676 89.3506 7.6602 22.2204 0.3808 25.2171 49.8387 72.0802 25.4457 230.4618 112.0615 162.4547 43.8388 23.5484 10.7881 6.1200 0.6080 8.6505 25.7680 27.2359 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.27 0.13 0.18 0.15 -0.18 0.23 0.00 0.00 0.06 0.03 0.05 -0.21 0.02 0.03 -0.31 -0.01 -0.01 0.02 0.00 0.00 -0.04 0.01 0.00 -0.04 0.00 0.02 -0.10 0.01 0.01 -0.13 0.00 0.00 0.05 0.00 0.00 0.05 -0.01 0.01 0.16 0.00 0.00 0.16 0.07 -0.05 -0.13 0.01 0.00 0.04 -0.01 0.01 0.24 -0.01 0.01 0.25 -0.24 0.04 0.23 0.06 -0.17 0.26 0.19 -0.16 -0.17 -0.01 0.01 -0.26 0.08 -0.07 -0.07 0.12 0.09 0.00 -0.04 -0.02 -0.04 -0.04 0.02 -0.15 0.04 -0.07 0.26 0.01 0.04 -0.18 0.03 0.02 0.01 0.01 -0.01 0.04 0.00 -0.01 0.03 0.02 -0.02 0.11 0.01 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 0.08 0.01 0.01 0.07 0.01 0.00 0.12 -0.18 -0.05 -0.22 0.02 -0.01 0.07 0.01 0.01 0.07 0.01 0.01 0.18 0.13 0.12 -0.08 -0.01 -0.05 0.05 -0.46 -0.18 -0.07 0.02 0.05 -0.10 -0.21 -0.07 -0.56 0.05 0.01 0.00 -0.03 0.01 -0.01 -0.06 0.06 0.22 0.03 0.00 0.01 -0.02 -0.01 0.09 0.00 0.00 0.02 -0.01 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