Gaussian 09 GINC-KIMIK2131 CBGUSER 000069161 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.10059999999993 0 1 AuxInfo=1/0/N:12,11,10,8,9,7,6,14,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:23OOO1O1NC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s5;s7;s8;s10s11;s1s3s7;s2s4s9;s5;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4482.inp" -scrdir="/scratch/" chk=000069161.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069161 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 22 14 23 13 14 6 9 15 7 8 10 13 11 16 14 17 18 12 19 12 20 21 1.36 0.9811 1.3532 0.981 1.2335 1.2251 1.4129 1.4289 1.013 1.3949 1.395 1.395 1.4575 1.3948 1.0857 1.507 1.0962 1.0961 1.3949 1.0868 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 9 5 5 7 6 6 10 6 6 11 5 5 5 14 14 17 7 7 12 8 8 12 10 10 11 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 23 9 15 15 7 8 8 10 13 13 11 16 16 14 17 18 17 18 18 12 19 19 12 20 20 11 21 21 3 7 7 4 9 9 111.8545 111.9862 122.8113 118.1285 119.0547 120.8941 119.1059 120.0 119.9945 121.3436 118.6618 120.0033 122.6558 117.3409 112.9138 110.2879 110.3393 106.7011 106.6106 109.8513 119.9973 121.8288 118.1686 119.9975 120.0423 119.9602 120.0074 120.0161 119.9762 122.3522 112.3496 125.2982 123.2073 113.5688 123.2238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 9 9 15 15 6 6 6 15 15 15 5 5 8 8 5 5 7 7 6 6 13 13 6 6 10 10 6 6 16 16 5 5 17 17 18 18 7 7 19 19 8 8 20 20 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 14 14 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 3 7 4 9 7 8 7 8 14 17 18 14 17 18 10 13 10 13 11 16 11 16 12 19 12 19 1 3 1 3 12 20 12 20 2 4 2 4 2 4 11 21 11 21 10 21 10 21 -0.039 -179.9844 0.0287 179.9568 -179.9816 -0.0066 -0.8479 179.1272 -179.6617 61.0704 -60.4732 1.2123 -118.0556 120.4007 179.9749 -0.0208 0.0 -179.9957 -179.9706 0.0129 0.0047 179.9882 0.0001 179.1493 179.996 -0.8549 149.9371 -30.0065 -30.0587 149.9978 -0.0095 -179.957 -179.994 0.0586 -179.4373 0.4909 -58.1154 121.8128 59.2382 -120.8337 -0.005 179.8089 -179.185 0.6289 0.0097 -179.8043 179.9572 0.1432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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= 5253 NPrTT= 27349 LenC2= 4815 LenP2D= 16574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.35D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00660 0.00848 0.01120 0.01338 0.01434 0.01830 0.01915 0.02007 0.02105 0.02153 0.02156 0.02157 0.02157 0.02178 0.02203 0.02314 0.03927 0.05472 0.06084 0.06628 0.09818 0.13286 0.14614 0.15687 0.15981 0.16000 0.16001 0.16005 0.16193 0.21772 0.21989 0.22079 0.22430 0.23691 0.24673 0.24844 0.25005 0.25082 0.26500 0.31190 0.33862 0.34056 0.34826 0.35213 0.35275 0.35282 0.35623 0.36433 0.41148 0.42186 0.43015 0.44772 0.45483 0.46188 0.46294 0.48157 0.49821 0.51076 0.51251 0.53468 0.67084 0.87749 0.91588 RFO step: Lambda=-8.58877385D-07. 1 2 3 0.00151230 0.00000585 0.00000000 0.00000491 0.00000318 0.00000318 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 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 2.65397 1.87902 2.64030 1.88061 2.40009 2.35556 2.60961 2.74272 1.95581 2.73702 2.70799 2.68887 2.77042 2.65199 2.06711 2.87159 2.09966 2.10031 2.65148 2.06655 2.68337 2.07163 2.06729 1.88274 1.91369 2.14380 2.05391 2.08547 2.11292 2.11521 2.05506 2.09113 2.09321 2.09885 2.11160 2.09209 2.07949 1.92281 1.96361 1.96338 1.87956 1.87887 1.85108 2.11974 2.05547 2.10798 2.11449 2.07793 2.09077 2.07434 2.10466 2.10418 2.08981 1.99080 2.20257 2.15308 1.92151 2.20860 0.00062 -3.14105 -0.00065 -3.13830 3.14143 -0.00078 0.00468 -3.13752 3.13976 1.04235 -1.04704 -0.00676 -2.10417 2.08962 3.14076 -0.00087 -0.00024 3.14131 -3.14079 0.00097 0.00021 -3.14121 0.00025 -3.14143 -3.14130 0.00020 3.13857 -0.00310 -0.00306 3.13845 -0.00019 -3.14139 3.14124 0.00004 -3.13683 0.00886 -0.98942 2.15627 0.99967 -2.13783 -0.00022 -3.14152 3.14147 0.00017 0.00018 3.14149 3.14138 -0.00050 -0.00012 0.00010 0.00001 0.00003 0.00006 0.00013 -0.00002 0.00004 0.00007 0.00013 0.00007 0.00004 0.00022 -0.00007 -0.00001 0.00001 0.00008 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00016 -0.00003 -0.00001 0.00001 0.00000 0.00008 -0.00006 -0.00002 -0.00005 0.00006 -0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00000 0.00007 0.00004 -0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00020 0.00019 0.00002 0.00004 -0.00006 0.00001 -0.00002 -0.00002 0.00006 -0.00009 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00007 0.00008 -0.00008 0.00005 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00037 0.00003 0.00015 0.00000 0.00001 -0.00011 -0.00007 0.00001 0.00006 0.00035 0.00010 -0.00002 -0.00030 -0.00024 -0.00003 -0.00035 -0.00010 -0.00003 -0.00015 -0.00007 -0.00011 -0.00003 -0.00007 -0.00003 -0.00028 0.00014 -0.00015 0.00001 0.00025 -0.00003 -0.00021 -0.00003 -0.00004 0.00007 0.00012 -0.00011 -0.00002 0.00003 -0.00004 -0.00007 0.00012 -0.00013 0.00009 0.00008 -0.00022 0.00014 0.00006 -0.00008 0.00002 -0.00002 0.00005 -0.00004 -0.00063 0.00047 0.00014 -0.00004 0.00004 -0.00001 -0.00017 -0.00026 0.00036 -0.00043 -0.00118 -0.00086 -0.00085 -0.00053 -0.00037 -0.00051 -0.00055 -0.00070 -0.00085 -0.00089 -0.00018 -0.00030 -0.00049 -0.00061 0.00003 -0.00046 0.00033 -0.00015 0.00026 0.00014 0.00038 0.00026 0.00140 0.00130 0.00128 0.00119 0.00006 -0.00037 0.00054 0.00011 0.00088 0.00005 0.00092 0.00010 0.00102 0.00019 0.00014 -0.00055 0.00026 -0.00043 -0.00030 0.00039 0.00013 0.00082 -0.00077 0.00013 -0.00017 0.00009 0.00010 0.00036 -0.00001 0.00009 0.00003 -0.00044 0.00001 0.00014 0.00097 0.00030 0.00005 0.00069 0.00038 0.00005 0.00026 0.00006 0.00022 0.00010 0.00013 0.00077 0.00027 -0.00019 0.00027 -0.00008 -0.00049 0.00018 0.00031 0.00001 -0.00018 0.00017 -0.00018 0.00007 0.00011 -0.00028 0.00005 0.00069 0.00004 -0.00012 -0.00041 -0.00009 0.00025 -0.00016 -0.00006 0.00006 0.00001 0.00002 -0.00012 0.00011 0.00050 -0.00008 -0.00043 0.00021 -0.00032 0.00014 -0.00040 -0.00019 0.00408 -0.00514 0.00102 0.00069 -0.00095 -0.00128 0.00088 0.00099 0.00100 0.00289 0.00300 0.00301 0.00066 0.00038 0.00098 0.00070 -0.00052 0.00021 -0.00084 -0.00010 -0.00052 -0.00047 -0.00024 -0.00018 -0.00130 -0.00108 -0.00159 -0.00137 0.00022 0.00057 -0.00051 -0.00016 0.00311 -0.00648 0.00302 -0.00656 0.00251 -0.00708 -0.00012 0.00086 -0.00017 0.00081 0.00027 -0.00070 -0.00008 -0.00106 -0.00040 0.00017 -0.00002 0.00009 0.00011 0.00025 -0.00008 0.00011 0.00009 -0.00009 0.00011 0.00012 0.00067 0.00006 0.00002 0.00034 0.00028 0.00002 0.00011 -0.00001 0.00011 0.00007 0.00006 0.00073 -0.00001 -0.00005 0.00012 -0.00007 -0.00025 0.00015 0.00010 -0.00002 -0.00022 0.00024 -0.00006 -0.00003 0.00009 -0.00024 0.00001 0.00062 0.00016 -0.00025 -0.00032 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00007 -0.00012 0.00040 -0.00028 0.00016 -0.00029 0.00012 -0.00057 -0.00045 0.00445 -0.00557 -0.00016 -0.00017 -0.00180 -0.00181 0.00051 0.00048 0.00045 0.00219 0.00215 0.00212 0.00048 0.00008 0.00049 0.00009 -0.00049 -0.00025 -0.00050 -0.00026 -0.00026 -0.00033 0.00014 0.00008 0.00009 0.00022 -0.00031 -0.00018 0.00028 0.00020 0.00003 -0.00005 0.00398 -0.00643 0.00394 -0.00647 0.00352 -0.00688 0.00002 0.00031 0.00009 0.00038 -0.00003 -0.00031 0.00005 -0.00023 2.65357 1.87918 2.64028 1.88070 2.40020 2.35580 2.60952 2.74283 1.95591 2.73693 2.70809 2.68899 2.77109 2.65205 2.06712 2.87194 2.09994 2.10034 2.65159 2.06654 2.68348 2.07171 2.06735 1.88347 1.91368 2.14375 2.05403 2.08540 2.11267 2.11536 2.05516 2.09111 2.09299 2.09908 2.11155 2.09206 2.07958 1.92257 1.96361 1.96400 1.87971 1.87863 1.85075 2.11972 2.05550 2.10797 2.11449 2.07791 2.09079 2.07435 2.10459 2.10425 2.08969 1.99120 2.20229 2.15324 1.92122 2.20871 0.00004 -3.14151 0.00380 3.13931 3.14127 -0.00094 0.00288 -3.13933 3.14028 1.04283 -1.04659 -0.00458 -2.10203 2.09174 3.14124 -0.00079 0.00025 3.14140 -3.14128 0.00072 -0.00029 -3.14147 -0.00001 3.14143 -3.14116 0.00028 3.13867 -0.00288 -0.00337 3.13827 0.00009 -3.14119 3.14128 0.00000 -3.13285 0.00243 -0.98547 2.14980 1.00319 -2.14472 -0.00020 -3.14121 3.14156 0.00054 0.00015 3.14117 3.14143 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000056 0.009361 0.001512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.105448e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 22 14 23 13 14 6 9 15 7 8 10 13 11 16 14 17 18 12 19 12 20 21 1.4044 0.9943 1.3972 0.9952 1.2701 1.2465 1.3809 1.4514 1.035 1.4484 1.433 1.4229 1.466 1.4034 1.0939 1.5196 1.1111 1.1114 1.4031 1.0936 1.42 1.0963 1.094 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-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 13 14 6 6 9 5 5 7 6 6 10 6 6 11 5 5 5 14 14 17 7 7 12 8 8 12 10 10 11 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 23 9 15 15 7 8 8 10 13 13 11 16 16 14 17 18 17 18 18 12 19 19 12 20 20 11 21 21 3 7 7 4 9 9 107.8729 109.6466 122.8305 117.6803 119.4887 121.0613 121.1924 117.7463 119.8131 119.9319 120.255 120.9859 119.8681 119.146 110.1687 112.5063 112.4933 107.6907 107.6514 106.059 121.4519 117.7697 120.7784 121.1515 119.0564 119.792 118.8512 120.5882 120.5606 119.7375 114.0644 126.1981 123.3621 110.0943 126.5432 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 22 22 23 23 9 9 15 15 6 6 6 15 15 15 5 5 8 8 5 5 7 7 6 6 13 13 6 6 10 10 6 6 16 16 5 5 17 17 18 18 7 7 19 19 8 8 20 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 13 13 14 14 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 3 7 4 9 7 8 7 8 14 17 18 14 17 18 10 13 10 13 11 16 11 16 12 19 12 19 1 3 1 3 12 20 12 20 2 4 2 4 2 4 11 21 11 21 10 21 10 0.0353 -179.9691 -0.0371 180.1885 179.9906 -0.0445 0.2683 -179.7667 179.8951 59.7223 -59.9908 -0.3875 -120.5602 119.7267 179.9521 -0.05 -0.014 179.9839 -179.9538 0.0556 0.0122 -179.9783 0.0145 180.0094 -179.9834 0.0114 179.827 -0.1778 -0.1751 179.8201 -0.0106 -179.9881 179.98 0.0025 -179.7271 0.5074 -56.6895 123.545 57.2768 -122.4887 -0.0125 -179.9959 179.9929 0.0095 0.0104 179.9938 179.9877 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:12,11,10,8,9,7,6,14,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:23OOO1O1NC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s5;s7;s8;s10s11;s1s3s7;s2s4s9;s5;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.595587 0.000000 2.272985 5.861918 0.000000 5.939667 2.268915 4.022039 0.000000 4.126677 3.649407 2.779502 2.750002 0.000000 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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 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 1.13228 0.85945 0.95052 0.87178 1.19253 1.04922 1.23715 0.40206 0.24444 0.47174 1.13226 0.85947 0.95036 0.86558 0.99917 1.21387 1.27034 0.18128 0.41533 0.50448 1.13246 0.85923 0.96850 0.86001 1.09687 1.25257 1.05332 0.29194 0.38713 0.36219 1.13250 0.85920 0.97583 0.84459 1.31274 1.06913 1.01312 0.45172 0.19110 0.36961 1.15900 0.83128 0.80841 0.73253 0.92382 1.00181 1.22063 0.09719 0.19094 0.47681 1.17437 0.81387 0.76895 0.29283 0.85459 0.94674 0.78872 -0.06666 -0.09084 0.17953 1.17415 0.81393 0.74924 0.39213 0.93591 0.88835 0.86346 -0.11560 -0.05223 0.24150 1.17425 0.81410 0.74741 0.50660 0.94243 0.91463 0.81170 0.08147 0.08312 0.27889 1.17416 0.81426 0.73473 0.62752 0.82338 0.90698 0.97449 0.05873 0.12982 0.19970 1.17437 0.81398 0.75688 0.54243 0.93920 0.94608 0.73759 0.10576 0.06865 0.22236 1.17440 0.81405 0.75767 0.52730 0.92746 0.95083 0.73646 -0.01661 0.14468 0.23279 1.17432 0.81416 0.75042 0.50770 0.93715 0.91856 0.78785 0.13387 -0.02286 0.25552 1.17452 0.81383 0.80570 0.20346 0.79769 0.93267 0.75963 0.11990 0.14912 0.14606 1.17455 0.81393 0.80801 0.19105 0.87325 0.86831 0.72843 0.12326 0.09890 0.16926 0.48040 0.13916 0.52123 0.22850 0.51193 0.23707 0.51137 0.23395 0.51627 0.21961 0.52065 0.24681 0.51993 0.24521 0.47760 0.13971 0.47485 0.13040 0.7159 1.9767 0.8042 2.2510 -63.0968 -75.7712 -83.7627 7.3582 1.5109 -3.2258 11.1134 -1.5610 -9.5524 7.3582 1.5109 -3.2258 76.8012 -17.5317 -0.8399 -48.6996 -1.2103 -3.7984 10.2721 -5.6872 11.5061 -0.3145 -2101.6612 -991.1968 -110.4134 -24.5756 25.1505 83.7471 -41.7744 1.1725 2.8297 -676.9993 -511.1765 -226.8193 1.6514 -11.6619 8.2806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:12,11,10,8,9,7,6,14,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:23OOO1O1NC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s5;s7;s8;s10s11;s1s3s7;s2s4s9;s5;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.779317 0.000000 2.314094 5.712168 0.000000 6.071364 2.328397 3.806715 0.000000 4.289806 3.661035 2.686440 2.785705 0.000000 3.750261 4.864787 2.947821 4.162822 1.380944 0.000000 2.408484 6.120866 2.441652 5.000853 2.463475 1.448367 0.000000 4.873302 5.215953 4.374303 5.115777 2.451593 1.433005 2.466539 0.000000 5.741019 2.391681 4.014013 2.473579 1.451385 2.487326 3.814546 2.910001 0.000000 2.756153 7.344908 3.699090 6.396857 3.751194 2.484269 1.422889 2.823135 4.971585 0.000000 5.028109 6.605653 5.155782 6.470778 3.731803 2.468527 2.830892 1.403370 4.313355 2.430603 0.000000 4.158503 7.567487 4.900307 7.035487 4.256656 2.875712 2.465106 2.459169 5.188202 1.403102 1.419981 0.000000 1.404420 6.383923 1.270075 4.766504 2.893707 2.523101 1.466042 3.814541 4.343286 2.505188 4.296882 3.800160 0.000000 6.408241 1.397188 4.315328 1.246508 2.436492 3.756542 4.885179 4.405708 1.519581 6.186254 5.805612 6.585696 5.021575 0.000000 3.868532 3.917142 1.877080 2.387359 1.034972 2.075100 2.629085 3.371942 2.157904 4.042219 4.541608 4.825837 2.486589 2.539755 0.000000 5.866700 4.620875 5.072615 5.001524 2.703004 2.193470 3.465269 1.093866 2.568288 3.916753 2.159002 3.441510 4.709262 4.075100 3.729835 0.000000 6.257147 2.603723 4.684992 3.170495 2.139071 2.844585 4.211141 2.916157 1.111093 5.222738 4.251148 5.257425 4.896508 2.137706 2.915368 2.372159 0.000000 6.257717 2.607823 4.681700 3.165095 2.139182 2.846253 4.212105 2.920128 1.111439 5.224770 4.255349 5.260706 4.895802 2.137444 2.911503 2.377075 1.775681 0.000000 2.345599 8.269040 3.957770 7.117257 4.620412 3.461681 2.161130 3.916485 5.929652 1.093572 3.431914 2.175994 2.687723 7.046260 4.730059 5.010205 6.222908 6.224540 0.000000 6.094889 7.088752 6.233735 7.255681 4.608975 3.453969 3.927140 2.160002 4.942869 3.425262 1.096262 2.182890 5.393141 6.462054 5.496437 2.468546 4.739100 4.743880 4.343180 0.000000 4.786379 8.623558 5.849630 8.129033 5.350604 3.969663 3.456657 3.448803 6.255475 2.174306 2.189238 1.093964 4.678370 7.670307 5.904566 4.339899 6.276638 6.280202 2.519383 2.520906 0.000000 0.994333 8.044920 2.344805 6.131136 4.766905 4.468598 3.247324 5.700508 6.193556 3.744559 5.969006 5.147639 1.954036 6.650232 4.152828 6.641821 6.769412 6.769201 3.313792 7.047215 5.777574 0.000000 8.317448 0.995177 6.135771 2.419505 4.396336 5.680465 6.852378 6.148150 3.266481 8.136913 7.546281 8.452470 6.948936 1.969137 4.463505 5.599298 3.523581 3.524863 9.013066 8.064278 9.521924 8.479687 0.000000 1.0651720 0.4230174 0.3033530 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= 155 155 155 155 155 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 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= 5253 NPrTT= 27349 LenC2= 4809 LenP2D= 16504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.42D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.846200788192 -702.765917095446 0.080283692746 -703.044813388740 -0.278896293293 -702.962047239571 0.082766149168 -703.131206681378 -0.169159441806 -703.161752769333 -0.030546087955 -703.162658147417 -0.000905378084 -703.162800456426 -0.000142309009 -703.162844131659 -0.000043675233 -703.162845904576 -0.000001772917 -703.162959669866 -0.000113765290 -703.162959584979 0.000000084887 -703.162959868354 -0.000000283376 -703.162959910757 -0.000000042402 -703.162959914906 -0.000000004150 -703.162959915492 -0.000000000586 -703.162959915537 -0.000000000045 -703.162959915536 0.000000000002 -703.162959916 18 7.008620151416e+02 -3.358878630427e+03 1.098596975331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 4160749568 MDV= 4081758228 LenX= 4081758228 LenY= 4081732823 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.81656811e-01 7.77713127e-01 3.16415200e-01 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.027322289 -0.005901930 0.013408061 0.010708588 0.030307118 0.000822635 0.034509998 -0.025884685 -0.011557181 0.003770172 -0.042290744 -0.000289196 -0.024619734 -0.001912927 0.002620323 0.058853430 -0.008381111 -0.003198890 -0.018191819 -0.016747695 0.002446187 -0.004009535 0.024948300 0.000279680 0.003141413 0.008151254 0.001210994 -0.014119901 0.009057898 0.001252400 0.003748326 0.006437202 0.000498598 -0.016822506 0.002452124 -0.001121609 -0.006260945 0.020782117 0.000657480 -0.022464037 0.003154561 -0.000394858 0.003312188 -0.010889976 -0.005634247 0.006355097 -0.000133644 0.000122990 0.002572227 0.012080741 0.004256462 0.001948813 0.011434235 -0.003755357 -0.000065088 -0.006852467 0.001226823 -0.000093698 0.006468554 0.000097176 -0.005682544 0.001903241 -0.000455818 0.002711834 -0.010699776 -0.002373645 0.008020010 -0.007482392 -0.000119007 0.058853430 0.014140847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.183040793799 -703.183130957596 -0.000090163797 -703.183127766091 0.000003191505 -703.183132069326 -0.000004303235 -703.183261064020 -0.000128994694 -703.183260501485 0.000000562536 -703.183261318796 -0.000000817312 -703.183261323394 -0.000000004598 -703.183261354927 -0.000000031532 -703.183261355620 -0.000000000693 -703.183261355717 -0.000000000098 -703.183261355742 -0.000000000024 -703.183261355743 -0.000000000001 -703.183261356 13 6.999754328835e+02 -3.337813860553e+03 1.088608567386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 4160749568 MDV= 4081758228 LenX= 4081758228 LenY= 4081732823 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.830174 -18.804962 -18.788215 -18.761671 -14.021611 -10.059498 -10.033100 -9.968011 -9.966845 -9.923917 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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 1.13235 0.85939 0.95193 0.89304 1.14872 1.02199 1.27688 0.38780 0.24847 0.52099 1.13236 0.85938 0.95445 0.88726 0.98984 1.18813 1.26874 0.20089 0.41508 0.51398 1.13251 0.85921 0.96817 0.87432 1.09334 1.23973 1.04881 0.27465 0.41159 0.40675 1.13256 0.85913 0.98016 0.85529 1.30525 1.05330 1.01178 0.44982 0.19692 0.37160 1.15905 0.83121 0.81304 0.74298 0.92985 1.01327 1.18980 0.08234 0.20812 0.46223 1.17442 0.81394 0.76699 0.34094 0.85606 0.93532 0.76948 -0.06551 -0.09166 0.18074 1.17423 0.81399 0.74420 0.44854 0.91549 0.86926 0.85960 -0.11503 -0.05727 0.26240 1.17430 0.81414 0.74673 0.52257 0.93450 0.89634 0.81046 0.07747 0.08331 0.28632 1.17422 0.81427 0.73205 0.65180 0.80905 0.89874 0.96843 0.05700 0.12763 0.20225 1.17442 0.81400 0.75690 0.56425 0.93071 0.94412 0.72567 0.11813 0.05049 0.22280 1.17445 0.81408 0.75829 0.54125 0.91890 0.94421 0.72822 -0.02465 0.13501 0.23481 1.17435 0.81420 0.74897 0.52645 0.92862 0.90963 0.78648 0.12353 -0.01224 0.25867 1.17462 0.81385 0.80327 0.23912 0.79526 0.91227 0.73625 0.08267 0.12619 0.17964 1.17467 0.81392 0.80885 0.23272 0.85576 0.85847 0.71170 0.11958 0.08685 0.17629 0.46147 0.13108 0.51830 0.24144 0.50467 0.23603 0.50453 0.23618 0.51213 0.21436 0.51604 0.25810 0.51529 0.25218 0.47240 0.14400 0.47102 0.13796 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 N C C C C C C C C C H H H H H H H H H -0.441574 -0.410109 -0.309086 -0.215821 -0.431878 0.319296 0.084587 -0.346137 -0.435450 -0.301478 -0.224558 -0.258659 0.136857 0.161189 0.407452 0.240257 0.259305 0.259285 0.273512 0.225860 0.232532 0.383601 0.391015 0.00000 3.76340358e-01 9.62618840e-01 -2.60590591e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9566 2.4467 -0.0662 2.6279 -65.5509 -76.6168 -83.3630 6.1426 -0.1410 -0.1570 9.6260 -1.4399 -8.1861 6.1426 -0.1410 -0.1570 77.6430 -13.1130 -7.9314 -47.5273 3.0337 -2.2922 9.6298 -7.2088 -2.5153 1.6749 -2214.5289 -1031.1819 -90.4260 -59.3029 5.1916 92.2440 8.3404 0.9918 15.8933 -703.6726 -519.9723 -231.2622 4.8526 -3.3447 11.2173 0 -703.1832614 3.577E-9 8.749E-5 7.1566908,-1.0705198,-6.0861709,4.5668526,-0.1048198,-0.1167161 C01 [X(C9H9N1O4)] 0.3763404 0.9626188 -0.0260591 @ 0.000268746 0.000003774 0.000007562 -0.000034190 0.000079477 0.000085649 0.000007341 -0.000108713 0.000030982 -0.000009372 -0.000130391 0.000166557 -0.000022590 0.000058675 -0.000079756 0.000125369 -0.000041139 0.000030196 -0.000020145 0.000107520 -0.000003749 -0.000075112 0.000110901 0.000003743 -0.000033880 0.000015964 0.000065032 -0.000054033 0.000036164 -0.000000423 0.000049625 -0.000044522 -0.000043441 0.000006833 0.000005811 0.000024911 -0.000281250 -0.000009363 -0.000017203 0.000015137 0.000036623 -0.000432833 0.000007653 -0.000064877 0.000055291 0.000001664 -0.000010963 0.000017337 -0.000004924 0.000054569 0.000054862 0.000063180 0.000021952 0.000035958 0.000027869 0.000014386 -0.000005547 0.000007401 0.000014253 0.000008598 0.000000840 -0.000002722 -0.000007115 -0.000059843 -0.000113777 -0.000017288 0.000013680 -0.000033601 0.000020678 186.10059999999993 AuxInfo=1/0/N:12,11,10,8,9,7,6,14,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:23OOO1O1NC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s5;s7;s8;s10s11;s1s3s7;s2s4s9;s5;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000069161 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:12,11,10,8,9,7,6,14,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:23OOO1O1NC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s5;s7;s8;s10s11;s1s3s7;s2s4s9;s5;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6664.inp" -scrdir="/scratch/" chk=000069161-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 000069161 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000429 0.000089 0.013940 0.003416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.709177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.0465787361 158 372 158 51 51 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 0 186.10059999999993 AuxInfo=1/0/N:12,11,10,8,9,7,6,14,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:23OOO1O1NC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s5;s7;s8;s10s11;s1s3s7;s2s4s9;s5;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.779318 0.000000 2.314095 5.712168 0.000000 6.071364 2.328398 3.806715 0.000000 4.289805 3.661036 2.686439 2.785705 0.000000 3.750261 4.864787 2.947821 4.162822 1.380944 0.000000 2.408484 6.120866 2.441652 5.000853 2.463474 1.448367 0.000000 4.873302 5.215953 4.374303 5.115777 2.451594 1.433005 2.466539 0.000000 5.741019 2.391681 4.014012 2.473580 1.451386 2.487326 3.814546 2.910001 0.000000 2.756152 7.344908 3.699090 6.396857 3.751194 2.484269 1.422889 2.823135 4.971585 0.000000 5.028109 6.605654 5.155782 6.470779 3.731804 2.468527 2.830892 1.403370 4.313355 2.430604 0.000000 4.158503 7.567487 4.900307 7.035487 4.256655 2.875712 2.465105 2.459169 5.188201 1.403103 1.419981 0.000000 1.404421 6.383923 1.270075 4.766503 2.893706 2.523101 1.466042 3.814541 4.343285 2.505188 4.296883 3.800160 0.000000 6.408241 1.397188 4.315327 1.246508 2.436493 3.756542 4.885179 4.405708 1.519582 6.186254 5.805612 6.585696 5.021575 0.000000 3.868532 3.917143 1.877080 2.387359 1.034971 2.075100 2.629085 3.371942 2.157904 4.042219 4.541608 4.825837 2.486589 2.539756 0.000000 5.866700 4.620875 5.072615 5.001524 2.703005 2.193470 3.465269 1.093866 2.568288 3.916753 2.159002 3.441510 4.709263 4.075101 3.729835 0.000000 6.257147 2.603723 4.684992 3.170496 2.139071 2.844585 4.211141 2.916157 1.111093 5.222738 4.251148 5.257425 4.896508 2.137706 2.915369 2.372159 0.000000 6.257718 2.607823 4.681700 3.165096 2.139183 2.846254 4.212105 2.920128 1.111439 5.224770 4.255350 5.260706 4.895803 2.137445 2.911503 2.377075 1.775681 0.000000 2.345599 8.269040 3.957770 7.117257 4.620411 3.461680 2.161130 3.916485 5.929651 1.093572 3.431914 2.175994 2.687723 7.046259 4.730058 5.010205 6.222907 6.224540 0.000000 6.094889 7.088752 6.233735 7.255681 4.608975 3.453969 3.927140 2.160001 4.942869 3.425262 1.096261 2.182890 5.393142 6.462054 5.496436 2.468546 4.739101 4.743880 4.343180 0.000000 4.786378 8.623558 5.849630 8.129033 5.350603 3.969663 3.456657 3.448802 6.255474 2.174306 2.189237 1.093964 4.678370 7.670307 5.904565 4.339899 6.276638 6.280202 2.519383 2.520905 0.000000 0.994333 8.044920 2.344805 6.131136 4.766905 4.468598 3.247325 5.700508 6.193555 3.744559 5.969006 5.147639 1.954036 6.650233 4.152828 6.641821 6.769412 6.769202 3.313792 7.047215 5.777574 0.000000 8.317448 0.995177 6.135770 2.419505 4.396336 5.680465 6.852378 6.148150 3.266481 8.136913 7.546281 8.452469 6.948936 1.969136 4.463505 5.599297 3.523581 3.524863 9.013065 8.064278 9.521924 8.479687 0.000000 C9H9NO4 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 0 186.10059999999993 AuxInfo=1/0/N:12,11,10,8,9,7,6,14,13,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:23OOO1O1NC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s5;s7;s8;s10s11;s1s3s7;s2s4s9;s5;s8;s9;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0651719 0.4230174 0.3033530 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= 5253 NPrTT= 27349 LenC2= 4809 LenP2D= 16504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.42D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.876350794917 -702.759380527406 0.116970267511 -703.051327389693 -0.291946862287 -702.954367457123 0.096959932570 -703.158074300804 -0.203706843681 -703.181039421956 -0.022965121152 -703.182885871507 -0.001846449552 -703.183062134647 -0.000176263139 -703.183111733510 -0.000049598864 -703.183115446171 -0.000003712661 -703.183265250969 -0.000149804798 -703.183264840296 0.000000410673 -703.183265528732 -0.000000688437 -703.183265566320 -0.000000037588 -703.183265576849 -0.000000010529 -703.183265578944 -0.000000002095 -703.183265579042 -0.000000000098 -703.183265579064 -0.000000000022 -703.183265579064 0.000000000000 -703.183265579 19 6.999754336891e+02 -3.337813889566e+03 1.088608611562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001361. IVT= 95960 IEndB= 95960 NGot= 4160749568 MDV= 4081757968 LenX= 4081757968 LenY= 4081732563 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= 12561 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= 4160749176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 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= 7.58D-15 1.39D-09 XBig12= 3.96D+02 1.10D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 1.42D+02 3.96D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 6.04D-01 1.40D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 5.74D-04 2.73D-03. 55 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.07D-07 4.22D-05. 14 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 8.94D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.25D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.543 2.517 148.717 0.039 0.014 51.674 311.225 7.091 320.898 0.146 0.164 76.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT672.300S Sat Jun 3 14:15:28 2017 -18.83017 -18.80496 -18.78821 -18.76167 -14.02161 -10.05950 -10.03310 -9.96801 -9.96684 -9.92391 -9.91821 -9.91339 -9.91036 -9.90332 -1.03801 -1.01077 -0.95979 -0.92869 -0.87293 -0.77912 -0.71488 -0.70013 -0.66036 -0.60209 -0.58601 -0.54914 -0.53922 -0.49368 -0.47123 -0.45389 -0.45266 -0.44315 -0.42296 -0.41842 -0.40386 -0.39691 -0.39201 -0.37934 -0.37655 -0.35222 -0.34366 -0.33423 -0.32616 -0.31236 -0.29602 -0.27726 -0.26717 -0.25571 -0.23603 -0.23260 -0.18437 -0.08445 -0.06759 -0.02829 0.00531 0.02101 0.04430 0.08122 0.08595 0.10198 0.11301 0.12356 0.12988 0.13781 0.14171 0.15979 0.17272 0.17626 0.18628 0.20657 0.21074 0.22643 0.23808 0.24857 0.26236 0.26671 0.27015 0.28769 0.28803 0.29866 0.30532 0.31410 0.33890 0.35414 0.35460 0.36375 0.36958 0.37534 0.38913 0.39824 0.40480 0.41137 0.41990 0.43526 0.43878 0.45351 0.47245 0.47845 0.50233 0.52282 0.52533 0.55722 0.58089 0.58404 0.59793 0.60371 0.62505 0.63071 0.64185 0.65014 0.67755 0.69497 0.71180 0.74841 0.77486 0.77669 0.79514 0.80339 0.83419 0.85790 0.88235 0.88717 0.91699 0.92736 0.95192 0.97833 0.99469 1.02272 1.03461 1.05953 1.06112 1.12131 1.15101 1.17804 1.22426 1.25157 1.31629 1.31771 1.47365 1.50757 1.56833 1.61241 1.66562 1.72863 22.25805 22.38181 22.48914 22.56992 22.57107 22.59661 22.66755 22.69019 22.77053 31.53861 41.43699 41.46792 41.49780 41.55068 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 N C C C C C C C C C H H H H H H H H H -0.441565 -0.410112 -0.309076 -0.215839 -0.431867 0.319345 0.084621 -0.346161 -0.435453 -0.301548 -0.224574 -0.258640 0.136828 0.161217 0.407441 0.240262 0.259309 0.259283 0.273528 0.225864 0.232530 0.383597 0.391013 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 O O O O N C C C C C C C C C -0.057968 -0.019099 -0.309076 -0.215839 -0.024426 0.319345 0.084621 -0.105900 0.083138 -0.028020 0.001289 -0.026111 0.136828 0.161217 0.00000 4.06834904e-01 -9.50480602e-01 -6.86943345e-04 1.63543157e+02 2.51659066e+00 1.48716704e+02 3.86522349e-02 1.39785013e-02 5.16739978e+01 -8.8395 0.0006 0.0009 0.0009 5.9372 7.2207 45.7299 48.1831 86.6147 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 45.7274 48.1714 86.6145 92.8422 140.9019 158.1493 213.6142 224.4443 256.7163 309.2173 386.2905 424.8913 466.7638 509.2171 525.2410 545.2663 548.1917 571.4562 606.5729 618.9381 630.3963 682.7000 737.2827 754.5378 763.9444 803.1071 841.0300 852.8436 894.5985 965.2982 986.7759 1001.8567 1003.3358 1043.6883 1051.1812 1104.9131 1154.6637 1173.2351 1178.7687 1213.9055 1250.8962 1265.8431 1316.8670 1343.0281 1367.5378 1401.8006 1441.1181 1450.0206 1467.7304 1521.4754 1583.1729 1597.6343 1639.4663 1683.3336 2941.8887 2977.2795 3130.9569 3155.0696 3165.5726 3180.6333 3324.5860 3526.9379 3534.8106 9.7187 6.0437 7.6890 6.3579 4.7487 2.8380 7.3040 6.7997 4.4536 7.4492 9.0071 3.0704 6.1027 1.8054 2.9230 5.2773 5.0873 1.1989 5.1305 5.8311 1.4499 3.9539 5.4399 2.3832 1.4169 1.3237 5.9080 1.5436 3.6300 1.3650 1.3347 5.4495 1.9111 2.3696 2.6101 2.0650 2.1830 1.7591 1.1402 1.0780 1.5727 1.5806 1.8555 2.1764 2.5718 4.1946 1.9937 2.5858 1.1705 3.4250 5.5536 3.8198 6.5500 8.3755 1.0583 1.0997 1.0866 1.0894 1.0944 1.0985 1.0803 1.0642 1.0641 0.0120 0.0083 0.0340 0.0323 0.0555 0.0418 0.1964 0.2018 0.1729 0.4196 0.7919 0.3266 0.7834 0.2758 0.4751 0.9244 0.9008 0.2307 1.1122 1.3161 0.3395 1.0858 1.7422 0.7994 0.4872 0.5030 2.4621 0.6615 1.7116 0.7494 0.7657 3.2227 1.1335 1.5208 1.6993 1.4854 1.7148 1.4266 0.9335 0.9359 1.4499 1.4922 1.8958 2.3129 2.8337 4.8564 2.4395 3.2033 1.4856 4.6713 8.2013 5.7444 10.3728 13.9831 5.3966 5.7434 6.2757 6.3893 6.4617 6.5475 7.0348 7.7998 7.8335 0.5210 0.8322 1.0365 0.7001 0.3553 7.9553 5.0067 2.3387 0.0051 1.3776 8.6870 12.2965 53.4217 30.6368 14.2416 22.2425 10.4960 127.8298 34.7797 11.5763 117.7065 48.3633 1.3392 4.0766 125.1409 83.9637 0.8751 1.5432 3.3786 2.3857 0.0005 257.1960 1.5233 58.9329 411.8010 47.7583 129.6033 29.1713 1.0655 0.1021 47.7507 16.1100 80.3373 69.7097 43.6958 4.0874 24.8735 2.1730 65.7253 208.4136 195.6026 77.9218 341.8015 171.3920 74.5975 16.4431 8.1904 16.0097 16.2275 10.3926 130.0994 40.3586 55.1715 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 -0.28 0.00 0.00 -0.18 0.00 0.00 0.60 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.18 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 0.18 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 -0.12 0.07 0.14 -0.28 -0.07 -0.14 -0.28 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 0.29 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 0.35 0.00 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 -0.24 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 -0.17 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.27 0.00 0.00 -0.27 0.11 0.06 -0.21 -0.11 -0.06 -0.21 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 0.26 0.00 0.00 0.19 0.00 0.00 0.46 0.23 0.06 0.00 0.05 0.30 0.00 0.22 -0.14 0.00 -0.32 0.09 0.00 -0.01 -0.16 0.00 -0.02 -0.13 0.00 0.04 -0.04 0.00 -0.11 -0.11 0.00 0.03 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