Gaussian 09 GINC-KIMIK2028 CBGUSER 000213872 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,11,14,10,9,15,7,6,13,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28OONN2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s6;s3s4s6;s6;s7;s7;s1s9;s2s10s12;s3s11;s3s5;s1;s2;s9;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21850.inp" -scrdir="/scratch/" chk=000213872.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213872 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 9 9 10 10 11 11 12 14 15 16 16 16 17 17 17 12 16 13 17 8 14 15 5 8 15 7 8 9 10 11 12 18 13 19 14 20 13 21 22 23 24 25 26 27 28 1.3902 1.4562 1.3815 1.4556 1.4331 1.4093 1.4143 1.3425 1.3673 1.3584 1.4192 1.4422 1.4118 1.4124 1.454 1.3865 1.0954 1.3904 1.0902 1.3583 1.0919 1.4275 1.0919 1.076 1.0957 1.0948 1.0937 1.0966 1.0936 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 12 13 8 8 14 5 4 7 7 8 6 6 10 3 3 4 6 6 12 7 7 13 7 7 14 1 1 9 2 2 10 3 3 11 3 3 5 1 1 1 23 23 24 2 2 2 26 26 27 1 2 3 3 3 4 5 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 16 16 16 16 16 16 17 17 17 17 17 17 16 17 14 15 15 8 15 8 9 9 10 11 11 4 6 6 12 18 18 13 19 19 14 20 20 9 13 13 10 12 12 11 21 21 5 22 22 23 24 25 24 25 25 26 27 28 27 28 28 113.18 115.466 122.2218 105.0881 132.69 108.9426 110.4182 118.0382 120.7301 121.2277 119.2268 119.9666 120.8037 107.7115 119.0699 133.2186 119.3453 120.1817 120.473 119.9895 120.7486 119.2619 122.1189 117.5473 120.3338 117.7898 121.6996 120.3929 115.7814 123.7466 120.2934 118.5845 116.9376 124.4779 107.8397 124.9194 127.2409 102.048 110.4017 109.5098 111.7812 111.1647 111.5363 111.4249 108.6431 101.9743 111.2271 111.7245 111.4684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 D63 16 16 12 12 12 17 17 13 13 13 14 14 15 15 8 8 15 15 8 8 14 14 8 5 5 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 18 18 7 7 19 19 7 7 20 20 1 1 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 16 16 16 13 13 17 17 17 8 8 8 8 14 14 14 14 15 15 15 15 5 8 8 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 9 13 23 24 25 10 12 26 27 28 4 6 4 6 11 21 11 21 5 22 5 22 15 3 6 3 22 10 11 10 11 3 4 3 4 12 18 12 18 13 19 13 19 14 20 14 20 1 13 1 13 2 12 2 12 3 21 3 21 2 10 2 10 108.7066 -75.2239 177.3142 58.3544 -64.8272 129.3577 -55.499 51.0751 -71.8039 170.3952 -179.8421 0.0541 0.0436 179.9399 0.0115 179.9852 -179.8385 0.1352 -0.0356 179.9628 179.833 -0.1687 0.0136 -0.0361 -179.9117 0.0149 -179.9834 179.3545 -0.0314 -1.3579 179.2562 -0.0414 179.823 -179.3252 0.5392 0.576 -179.3481 179.8406 -0.0835 0.7386 -179.2667 -179.8808 0.1139 0.1006 -179.9118 -179.2754 0.7122 176.9354 0.8123 -3.1407 -179.2639 175.9549 0.6315 -4.0398 -179.3632 -0.0887 179.9398 179.924 -0.0475 7.6655 -177.3999 -176.3658 -1.4312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6997 LenP2D= 23634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.76D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00936 0.01284 0.01448 0.01570 0.01675 0.01691 0.01758 0.01778 0.01875 0.01946 0.01967 0.02006 0.02020 0.02071 0.02089 0.02106 0.02120 0.02239 0.03371 0.03789 0.10049 0.10127 0.10570 0.10687 0.15348 0.15874 0.15986 0.15998 0.15999 0.16000 0.16006 0.16022 0.16058 0.16131 0.17600 0.19601 0.20690 0.22604 0.23232 0.23962 0.24521 0.24949 0.24992 0.25041 0.26040 0.26817 0.30412 0.33463 0.34160 0.34183 0.34215 0.34252 0.34384 0.34395 0.34550 0.34593 0.34709 0.34875 0.36017 0.36597 0.37515 0.38125 0.38592 0.39665 0.40944 0.41225 0.42692 0.43414 0.43867 0.44694 0.45915 0.46721 0.48791 0.49387 0.51142 0.52192 0.54341 RFO step: Lambda=-1.43028473D-06. 1 2 3 0.00138253 0.00000135 0.00000000 0.00000151 0.00000112 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D56 D57 D58 D59 D60 D61 D62 D63 2.66446 2.80511 2.66452 2.80576 2.68013 2.64996 2.63881 2.68850 2.57122 2.55116 2.72118 2.73019 2.68056 2.68846 2.74810 2.64913 2.06664 2.64912 2.06924 2.59760 2.06644 2.71818 2.06249 2.05265 2.07896 2.08753 2.08956 2.08639 2.08989 2.07908 2.00462 2.00962 2.14014 1.83206 2.31099 1.86547 1.88301 2.05877 2.09786 2.12642 2.07151 2.08534 2.12624 1.91720 2.08345 2.28252 2.09922 2.09565 2.08818 2.11117 2.10675 2.06516 2.12194 2.08490 2.07635 2.06721 2.12145 2.09374 2.06318 2.12748 2.09153 2.07674 2.04098 2.16547 1.92703 2.16682 2.18933 1.83735 1.93858 1.91627 1.93151 1.91866 1.92000 1.93841 1.91606 1.83702 1.91885 1.93249 1.91961 2.03958 -1.14456 3.09693 1.00566 -1.12181 2.08745 -1.10219 0.99867 -1.12710 3.09083 -3.13936 -0.00145 0.00221 3.14012 0.00175 -3.13987 -3.13981 0.00175 -0.00232 3.14082 3.13925 -0.00080 -0.00016 -0.00130 -3.13866 0.00159 -3.14157 3.12858 0.00143 -0.03054 3.12549 -0.00018 3.13685 -3.12394 0.01308 0.00763 -3.11619 3.13100 0.00718 0.01042 -3.11579 3.13722 0.01101 -0.00117 3.14018 -3.12785 0.01350 3.13487 0.03512 -0.02442 -3.12417 3.12650 0.03193 -0.03012 -3.12468 -0.00041 3.14121 3.14142 -0.00014 0.03687 3.12965 3.13528 -0.05512 0.00002 -0.00001 0.00014 -0.00006 -0.00006 -0.00009 -0.00036 -0.00036 0.00025 0.00030 0.00028 -0.00019 -0.00002 -0.00002 -0.00010 0.00001 0.00001 -0.00003 0.00004 0.00015 0.00000 0.00012 0.00000 0.00003 0.00000 0.00007 0.00008 0.00005 0.00009 0.00000 -0.00001 -0.00005 0.00003 0.00004 -0.00007 -0.00016 0.00014 -0.00002 -0.00004 0.00006 -0.00003 -0.00003 0.00006 0.00005 0.00005 -0.00011 0.00005 -0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00011 -0.00008 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00003 0.00000 0.00004 -0.00005 -0.00007 0.00005 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00006 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00007 0.00002 0.00004 -0.00001 0.00002 0.00003 -0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00009 0.00027 0.00010 -0.00015 -0.00006 -0.00036 -0.00055 0.00004 0.00009 0.00025 -0.00012 0.00025 0.00024 0.00010 0.00037 -0.00002 0.00029 0.00016 0.00026 0.00006 0.00035 -0.00001 0.00021 0.00009 0.00031 0.00035 0.00022 0.00034 0.00011 0.00021 0.00038 0.00009 -0.00009 0.00000 -0.00007 0.00006 0.00010 -0.00006 -0.00004 0.00001 -0.00002 0.00001 0.00008 -0.00006 -0.00001 0.00009 -0.00001 -0.00008 0.00010 0.00001 -0.00011 -0.00022 0.00003 0.00019 0.00011 -0.00004 -0.00005 0.00003 0.00007 -0.00007 0.00011 -0.00020 0.00010 0.00003 -0.00020 0.00017 -0.00001 0.00013 0.00013 -0.00006 -0.00006 -0.00012 0.00013 0.00027 -0.00033 -0.00008 0.00003 -0.00002 -0.00064 0.00032 -0.00070 -0.00069 -0.00072 -0.00130 -0.00069 0.00010 -0.00006 0.00001 -0.00061 0.00000 -0.00105 -0.00044 0.00014 -0.00012 0.00071 0.00045 0.00089 0.00038 0.00039 -0.00012 -0.00025 0.00081 0.00011 -0.00042 0.00010 -0.00007 0.00027 -0.00010 0.00025 -0.00020 0.00055 -0.00018 0.00058 0.00012 0.00018 0.00009 0.00015 0.00036 0.00016 0.00001 -0.00019 -0.00014 -0.00009 0.00021 0.00026 0.00056 -0.00039 0.00050 -0.00045 -0.00004 -0.00064 0.00016 -0.00044 -0.00007 0.00021 -0.00011 0.00017 -0.00094 -0.00032 0.00003 0.00065 -0.00022 -0.00010 0.00029 -0.00019 0.00002 -0.00016 -0.00039 -0.00075 0.00051 0.00053 0.00040 -0.00040 -0.00022 -0.00020 -0.00027 -0.00021 0.00005 -0.00036 -0.00003 0.00007 -0.00007 0.00001 0.00003 -0.00010 -0.00006 -0.00009 -0.00003 0.00000 0.00000 -0.00007 0.00038 -0.00076 -0.00005 0.00034 -0.00028 -0.00024 0.00053 -0.00022 0.00000 0.00022 -0.00018 0.00001 0.00017 -0.00012 0.00025 -0.00013 0.00015 -0.00001 -0.00014 -0.00001 0.00008 -0.00008 0.00009 0.00048 -0.00057 -0.00005 0.00029 -0.00029 0.00024 -0.00051 0.00030 -0.00008 0.00033 -0.00025 -0.00050 0.00040 0.00010 0.00019 0.00008 -0.00014 0.00003 0.00000 -0.00015 -0.00017 0.00011 0.00033 -0.00024 0.00007 -0.00008 0.00181 0.00037 -0.00191 -0.00211 -0.00188 -0.00160 -0.00084 0.00058 0.00092 0.00077 -0.00023 -0.00010 -0.00064 -0.00051 -0.00001 -0.00006 0.00053 0.00048 0.00150 0.00020 0.00102 -0.00028 0.00131 -0.00038 -0.00054 -0.00177 -0.00044 0.00000 -0.00011 0.00018 0.00007 0.00015 0.00032 -0.00003 0.00014 -0.00044 -0.00048 -0.00026 -0.00030 -0.00005 0.00016 0.00006 0.00027 0.00000 0.00009 -0.00010 -0.00002 -0.00084 0.00056 -0.00080 0.00060 0.00091 0.00018 0.00071 -0.00002 0.00006 0.00011 -0.00003 0.00003 0.00024 0.00102 -0.00121 -0.00044 -0.00026 -0.00002 0.00057 -0.00010 -0.00014 -0.00022 -0.00075 -0.00129 0.00055 0.00062 0.00065 -0.00052 0.00003 0.00004 -0.00017 0.00016 0.00003 -0.00007 0.00013 0.00033 -0.00001 0.00036 0.00002 0.00011 0.00003 0.00022 0.00032 0.00022 0.00034 0.00004 0.00059 -0.00038 0.00004 0.00025 -0.00029 -0.00032 0.00059 -0.00011 -0.00006 0.00017 -0.00017 -0.00001 0.00018 -0.00004 0.00019 -0.00014 0.00024 -0.00003 -0.00022 0.00009 0.00009 -0.00019 -0.00013 0.00051 -0.00038 0.00006 0.00025 -0.00033 0.00027 -0.00045 0.00023 0.00003 0.00013 -0.00015 -0.00047 0.00020 0.00027 0.00018 0.00021 -0.00001 -0.00003 -0.00006 -0.00027 -0.00004 0.00037 0.00000 -0.00032 0.00010 -0.00010 0.00117 0.00069 -0.00262 -0.00280 -0.00260 -0.00291 -0.00153 0.00068 0.00086 0.00078 -0.00084 -0.00009 -0.00169 -0.00095 0.00013 -0.00019 0.00124 0.00093 0.00238 0.00057 0.00141 -0.00040 0.00106 0.00043 -0.00043 -0.00218 -0.00034 -0.00007 0.00016 0.00008 0.00032 -0.00005 0.00087 -0.00021 0.00072 -0.00033 -0.00031 -0.00017 -0.00015 0.00032 0.00032 0.00008 0.00008 -0.00013 0.00000 0.00011 0.00025 -0.00029 0.00017 -0.00031 0.00015 0.00087 -0.00046 0.00087 -0.00046 -0.00001 0.00033 -0.00014 0.00019 -0.00070 0.00070 -0.00118 0.00022 2.66420 2.80510 2.66509 2.80566 2.67999 2.64974 2.63806 2.68721 2.57177 2.55178 2.72183 2.72967 2.68059 2.68850 2.74793 2.64929 2.06667 2.64905 2.06937 2.59794 2.06644 2.71854 2.06251 2.05276 2.07899 2.08776 2.08989 2.08661 2.09022 2.07911 2.00521 2.00923 2.14018 1.83231 2.31070 1.86515 1.88359 2.05865 2.09780 2.12659 2.07134 2.08533 2.12642 1.91716 2.08364 2.28238 2.09947 2.09562 2.08796 2.11127 2.10685 2.06497 2.12181 2.08541 2.07597 2.06728 2.12170 2.09341 2.06345 2.12703 2.09177 2.07676 2.04111 2.16532 1.92656 2.16702 2.18960 1.83753 1.93879 1.91626 1.93148 1.91860 1.91973 1.93838 1.91643 1.83702 1.91852 1.93259 1.91951 2.04074 -1.14387 3.09431 1.00286 -1.12441 2.08455 -1.10371 0.99935 -1.12624 3.09161 -3.14020 -0.00154 0.00052 3.13918 0.00187 -3.14006 -3.13857 0.00268 0.00007 3.14139 3.14066 -0.00120 0.00090 -0.00087 -3.13909 -0.00059 3.14127 3.12851 0.00159 -0.03046 3.12581 -0.00023 3.13772 -3.12415 0.01380 0.00730 -3.11650 3.13083 0.00703 0.01074 -3.11547 3.13730 0.01109 -0.00130 3.14018 -3.12774 0.01374 3.13458 0.03530 -0.02473 -3.12401 3.12737 0.03147 -0.02925 -3.12514 -0.00042 3.14154 3.14128 0.00005 0.03616 3.13035 3.13410 -0.05490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000075 0.006302 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.668746e-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 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 9 9 10 10 11 11 12 14 15 16 16 16 17 17 17 12 16 13 17 8 14 15 5 8 15 7 8 9 10 11 12 18 13 19 14 20 13 21 22 23 24 25 26 27 28 1.41 1.4844 1.41 1.4847 1.4183 1.4023 1.3964 1.4227 1.3606 1.35 1.44 1.4448 1.4185 1.4227 1.4542 1.4019 1.0936 1.4019 1.095 1.3746 1.0935 1.4384 1.0914 1.0862 1.1001 1.1047 1.1057 1.1041 1.1059 1.1002 -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 = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 12 13 8 8 14 5 4 7 7 8 6 6 10 3 3 4 6 6 12 7 7 13 7 7 14 1 1 9 2 2 10 3 3 11 3 3 5 1 1 1 23 23 24 2 2 2 26 26 27 1 2 3 3 3 4 5 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 16 16 16 16 16 16 17 17 17 17 17 17 16 17 14 15 15 8 15 8 9 9 10 11 11 4 6 6 12 18 18 13 19 19 14 20 20 9 13 13 10 12 12 11 21 21 5 22 22 23 24 25 24 25 25 26 27 28 27 28 28 114.8562 115.1427 122.6208 104.9694 132.4098 106.8837 107.8883 117.9586 120.1986 121.8349 118.6888 119.481 121.8248 109.8476 119.373 130.779 120.2767 120.0719 119.6436 120.9614 120.7081 118.3248 121.5783 119.4559 118.9658 118.4427 121.5499 119.9626 118.2113 121.8956 119.836 118.9882 116.9396 124.0722 110.4109 124.1498 125.4393 105.2726 111.0723 109.794 110.6673 109.9313 110.0078 111.0628 109.782 105.2535 109.9419 110.7234 109.9853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 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 D56 D57 D58 D59 D60 D61 D62 16 16 12 12 12 17 17 13 13 13 14 14 15 15 8 8 15 15 8 8 14 14 8 5 5 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 18 18 7 7 19 19 7 7 20 20 1 1 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 16 16 16 13 13 17 17 17 8 8 8 8 14 14 14 14 15 15 15 15 5 8 8 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 9 13 23 24 25 10 12 26 27 28 4 6 4 6 11 21 11 21 5 22 5 22 15 3 6 3 22 10 11 10 11 3 4 3 4 12 18 12 18 13 19 13 19 14 20 14 20 1 13 1 13 2 12 2 12 3 21 3 21 2 10 2 116.8591 -65.5784 177.4411 57.6201 -64.2752 119.6023 -63.1506 57.2197 -64.5781 177.0914 -179.8723 -0.0828 0.1264 179.9158 0.1001 -179.9015 -179.8981 0.1002 -0.1329 179.9556 179.8656 -0.0459 -0.0094 -0.0743 -179.832 0.0912 180.0013 179.2545 0.0817 -1.7497 179.0775 -0.0104 179.7281 -178.9888 0.7497 0.4371 -178.5445 179.393 0.4114 0.5972 -178.5216 179.7497 0.6308 -0.0669 179.9192 -179.2128 0.7733 179.6148 2.0125 -1.3992 -179.0015 179.1351 1.8295 -1.7255 -179.0311 -0.0237 179.9781 179.9902 -0.008 2.1124 179.3157 179.6384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,16,11,14,10,9,15,7,6,13,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28OONN2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s6;s3s4s6;s6;s7;s7;s1s9;s2s10s12;s3s11;s3s5;s1;s2;s9;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.929845 0.000000 6.128680 6.395162 0.000000 5.363081 6.663661 2.261779 0.000000 6.690937 7.803614 2.241122 1.342476 0.000000 3.672010 4.178940 2.478399 2.578826 3.629636 0.000000 4.205650 3.654536 2.805681 3.786070 4.594373 1.419210 0.000000 4.863893 5.619559 1.433130 1.367303 2.205332 1.442243 2.453264 0.000000 2.377427 3.725770 3.780295 3.117656 4.400879 1.411832 2.460726 2.486893 0.000000 3.722047 2.347940 4.217874 5.006271 5.938047 2.442677 1.412444 3.747548 2.830512 0.000000 5.659273 4.838797 2.379726 4.159614 4.563940 2.487903 1.453987 2.823442 3.786241 2.492477 0.000000 1.390191 2.477425 4.893276 4.499265 5.764772 2.415391 2.816554 3.744668 1.386459 2.444090 4.270373 0.000000 2.460917 1.381525 5.072132 5.290914 6.423902 2.800641 2.427247 4.242357 2.441887 1.390419 3.761895 1.427536 0.000000 6.465607 6.073583 1.409339 3.603719 3.631282 2.886145 2.461544 2.488768 4.297832 3.740778 1.358316 5.112339 4.888305 0.000000 7.117415 7.714638 1.414253 2.218125 1.358449 3.627157 4.191986 2.260341 4.742192 5.602426 3.753960 5.998033 6.362878 2.586350 0.000000 1.456205 3.229500 6.967286 6.206874 7.517343 4.561656 4.998640 5.733655 3.340752 4.399384 6.416484 2.376312 3.130645 7.261925 7.950139 0.000000 2.954664 1.455636 7.343201 7.379879 8.579985 5.041076 4.707228 6.457529 4.355240 3.493562 5.933497 3.035024 2.399343 7.122320 8.608300 3.405652 0.000000 2.606507 4.629859 4.148847 2.839772 4.182217 2.179039 3.452398 2.725347 1.095409 3.925918 4.665166 2.159304 3.439536 4.947839 4.828518 3.508765 5.089837 0.000000 4.602495 2.542271 4.854964 5.946965 6.770031 3.438411 2.181272 4.631532 3.920518 1.090160 2.732265 3.428657 2.145587 4.086730 6.268276 5.162572 3.705062 5.015924 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85944 0.93813 0.91268 1.15108 1.19860 1.09961 0.29877 0.35853 0.34085 1.13228 0.85943 0.93983 0.90278 1.00086 1.30569 1.14402 0.18117 0.44632 0.36454 1.15926 0.83096 0.83817 0.71364 1.00078 1.00036 1.07437 0.10686 0.12978 0.40078 1.15995 0.83003 0.90491 0.78436 0.86827 1.09476 0.90265 -0.00551 0.26960 0.28368 1.16000 0.83006 0.90922 0.79679 0.94989 1.04403 0.85799 0.08337 0.17910 0.28246 1.17425 0.81378 0.75053 0.44345 0.90731 0.92641 0.81184 -0.04486 -0.27969 0.19359 1.17430 0.81387 0.75321 0.42233 0.92676 0.90791 0.79336 -0.12965 -0.31740 0.19402 1.17439 0.81378 0.77403 0.34935 0.89958 0.81155 0.85208 -0.03459 0.11205 0.22265 1.17431 0.81392 0.74756 0.59566 0.91315 0.95337 0.77405 0.15424 0.20149 0.21840 1.17430 0.81395 0.74697 0.57562 0.91717 0.93658 0.79119 0.14564 0.22186 0.24801 1.17431 0.81401 0.74974 0.54376 0.91860 0.93729 0.78593 0.01216 0.16645 0.24131 1.17436 0.81387 0.76504 0.32706 0.87830 0.85036 0.83573 -0.05366 -0.01983 0.20680 1.17437 0.81387 0.76820 0.32127 0.80363 0.92659 0.83260 -0.04412 -0.00157 0.19772 1.17433 0.81421 0.75715 0.47423 0.97433 0.81256 0.82112 0.09093 0.07614 0.22262 1.17438 0.81421 0.77996 0.41725 0.87659 0.84100 0.86478 0.12357 0.10045 0.23482 1.17434 0.81427 0.74950 0.68937 0.89806 0.95584 0.79295 0.17074 0.17822 0.11098 1.17433 0.81427 0.74878 0.69483 0.84421 0.98762 0.81930 0.14230 0.19094 0.12496 0.50512 0.19819 0.51251 0.22548 0.51378 0.24247 0.51265 0.23410 0.51145 0.21332 0.51587 0.24845 0.51605 0.23863 0.51717 0.24964 0.51103 0.22169 0.51779 0.25494 0.51633 0.25366 3.1784 4.9548 -1.3085 6.0303 -87.2701 -98.4572 -100.7103 -22.5850 4.5088 4.7065 8.2091 -2.9780 -5.2311 -22.5850 4.5088 4.7065 47.3681 25.8278 -2.0786 24.6639 58.1219 -8.9277 4.4462 -4.6702 -15.7348 12.5020 -4049.2457 -1150.8600 -213.1776 -325.9886 83.9248 -98.3777 33.8963 -15.6093 43.3718 -1001.0432 -802.5880 -242.9030 74.7303 5.9462 13.4963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,16,11,14,10,9,15,7,6,13,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28OONN2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s6;s3s4s6;s6;s7;s7;s1s9;s2s10s12;s3s11;s3s5;s1;s2;s9;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.921501 0.000000 6.171040 6.468193 0.000000 5.362780 6.685969 2.274456 0.000000 6.770842 7.901424 2.255518 1.422693 0.000000 3.721723 4.245466 2.471610 2.550783 3.662440 0.000000 4.259580 3.728959 2.815744 3.788358 4.642083 1.439986 0.000000 4.918014 5.689209 1.418262 1.360631 2.236018 1.444754 2.472168 0.000000 2.415787 3.759076 3.781847 3.086645 4.446296 1.418492 2.478010 2.502281 0.000000 3.755286 2.412903 4.238353 5.001863 5.991287 2.462610 1.422671 3.769976 2.836779 0.000000 5.713235 4.926629 2.392549 4.171413 4.598829 2.499897 1.454232 2.833032 3.800180 2.514107 0.000000 1.409970 2.490050 4.916973 4.485102 5.827483 2.445906 2.849804 3.778990 1.401858 2.457767 4.303693 0.000000 2.485837 1.410004 5.103173 5.289185 6.491779 2.835826 2.457895 4.279993 2.459340 1.401854 3.796675 1.438401 0.000000 6.514800 6.164951 1.402300 3.606306 3.633961 2.883904 2.469388 2.474303 4.302175 3.770240 1.374593 5.142252 4.927172 0.000000 7.143224 7.766535 1.396398 2.241986 1.350015 3.604160 4.185609 2.232601 4.729720 5.604910 3.748281 6.005127 6.376316 2.560794 0.000000 1.484403 3.126328 7.094781 6.346777 7.731932 4.689549 5.074403 5.892462 3.483159 4.404396 6.489207 2.439465 3.117109 7.360600 8.084326 0.000000 3.092484 1.484743 7.345831 7.367922 8.630287 5.073429 4.721383 6.482575 4.404192 3.504562 5.935105 3.108048 2.443668 7.125786 8.592657 3.498074 0.000000 2.630397 4.647965 4.151221 2.808391 4.230973 2.182381 3.469875 2.743002 1.093621 3.930359 4.679651 2.162814 3.450600 4.950303 4.820517 3.683487 5.140188 0.000000 4.631600 2.603103 4.888893 5.955334 6.831730 3.464869 2.194096 4.661944 3.931446 1.094995 2.764418 3.441646 2.149617 4.133258 6.284173 5.131981 3.690472 5.024979 0.000000 6.342870 5.047246 3.382726 5.262526 5.627126 3.486910 2.207840 3.926542 4.680784 2.754199 1.093514 4.947545 4.150596 2.131005 4.671933 7.021171 6.077316 5.635492 2.552270 0.000000 7.599863 7.104030 2.131771 4.403519 4.114689 3.973269 3.484459 3.432320 5.391648 4.691388 2.182137 6.220315 5.926735 1.091425 2.839136 8.422953 8.073652 6.012033 4.885608 2.516177 0.000000 8.200778 8.666500 2.198343 3.294503 2.168632 4.597327 4.993509 3.282884 5.785046 6.412566 4.292841 7.027433 7.299173 2.955058 1.086215 9.124849 9.518815 5.906118 6.980229 5.064856 2.816000 0.000000 2.067386 3.917270 8.026658 7.086701 8.494265 5.615449 6.086490 6.762580 4.313621 5.410768 7.520225 3.328354 4.068683 8.365134 8.953088 1.100137 3.940202 4.327141 6.121282 8.066706 9.439028 10.013624 0.000000 2.145441 2.444094 7.363148 6.937261 8.282830 4.972762 5.042430 6.291626 3.964680 4.117768 6.399073 2.721905 2.850927 7.421489 8.472967 1.104676 2.962386 4.412777 4.642825 6.768424 8.445013 9.472516 1.813413 0.000000 2.130212 3.796478 6.840627 6.011590 7.350586 4.588135 5.087101 5.647935 3.456376 4.627247 6.434830 2.752035 3.537610 7.189111 7.745829 1.105750 4.443112 3.538955 5.408184 7.029187 8.232373 8.772275 1.806201 1.810761 0.000000 2.395573 2.145158 7.425276 7.108081 8.440470 5.044095 5.007319 6.398522 4.116150 3.984118 6.339867 2.837597 2.723994 7.412648 8.575050 2.933066 1.104071 4.651425 4.418729 6.651282 8.421261 9.560087 3.176387 2.701816 3.970168 0.000000 3.747016 2.130486 7.186262 7.371097 8.554710 5.094298 4.636334 6.436971 4.623142 3.496482 5.714887 3.520585 2.759357 6.890131 8.434810 4.433342 1.105920 5.404169 3.576284 5.796613 7.781966 9.310555 4.893500 3.996544 5.340670 1.809676 0.000000 3.894808 2.067468 8.339291 8.413497 9.677655 6.081478 5.639002 7.508794 5.411922 4.327306 6.793165 4.064349 3.330834 8.041498 9.612881 3.955091 1.100199 6.134216 4.322421 6.821683 8.956873 10.525037 4.256257 3.219034 4.921826 1.813579 1.806988 0.000000 1.0864259 0.2798739 0.2315103 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6976 LenP2D= 23541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.91D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.331467735907 -777.348164963918 -0.016697228011 -777.462795299133 -0.114630335214 -777.493715021233 -0.030919722100 -777.514844411100 -0.021129389867 -777.517293981039 -0.002449569939 -777.517472725863 -0.000178744824 -777.517494716367 -0.000021990504 -777.517499101117 -0.000004384750 -777.517582255414 -0.000083154297 -777.517582359679 -0.000000104265 -777.517582438999 -0.000000079320 -777.517582513486 -0.000000074487 -777.517582520924 -0.000000007438 -777.517582521404 -0.000000000480 -777.517582521434 -0.000000000029 -777.517582521447 -0.000000000014 -777.517582521 17 7.745508896593e+02 -4.109220690911e+03 1.409085288804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25048678e+00 1.94937472e+00 -5.14786512e-01 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001053483 -0.003191859 0.008918957 0.004032596 0.000374839 -0.008866268 -0.004156229 -0.002991050 0.000560768 0.048093667 -0.008730275 0.002067868 -0.049672759 0.005561947 -0.001476528 -0.013012364 -0.014272910 0.001595041 -0.004725148 0.013692496 -0.002170340 -0.013329315 0.011121399 -0.002367822 -0.007897866 -0.002844485 0.001712523 -0.006758335 0.000307709 -0.001179828 0.015918104 0.004005205 -0.000421528 -0.004603513 0.002176601 0.006273611 -0.005575255 0.004305519 -0.005584125 -0.015876539 -0.008918111 0.001620617 0.024701728 0.000478910 0.000092697 0.007911011 -0.007017810 0.006090821 0.011865884 0.002082288 -0.003549707 0.000916710 0.001405201 0.000255858 0.001828768 0.002104605 -0.000529422 -0.002363836 0.001874456 -0.000343182 0.000096820 -0.000275634 -0.000000524 -0.005978384 0.002283742 -0.000485603 0.005587203 -0.003444994 -0.006981679 0.004395400 0.003316606 -0.005879341 -0.002212434 -0.003476646 -0.007107985 0.001598906 -0.002411940 0.003282239 0.001264055 0.002783012 0.008176289 0.006897640 -0.000298822 0.006296592 0.049672759 0.009915910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -777.527987532308 -777.528048688205 -0.000061155897 -777.528046854473 0.000001833732 -777.528049801658 -0.000002947185 -777.528111111559 -0.000061309901 -777.528111169019 -0.000000057460 -777.528111280653 -0.000000111633 -777.528111352862 -0.000000072210 -777.528111365979 -0.000000013117 -777.528111366737 -0.000000000758 -777.528111366756 -0.000000000019 -777.528111366773 -0.000000000017 -777.528111367 12 7.739752776031e+02 -4.090044425597e+03 1.399897262412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 V V V V V V V V V V V V V V V V V V V V -18.795077 -18.792646 -14.092221 -14.022519 -14.014461 -9.978375 -9.977348 -9.976842 -9.972150 -9.966133 -9.950579 -9.949268 -9.943509 -9.943264 -9.935916 -9.924842 -9.920836 -0.988683 -0.977572 -0.957102 -0.874929 -0.807836 -0.756031 -0.740657 -0.700375 -0.694915 -0.647860 -0.638331 -0.600418 -0.595961 -0.571371 -0.557750 -0.510348 -0.494221 -0.474173 -0.467603 -0.450116 -0.432284 -0.428758 -0.421689 -0.420375 -0.412713 -0.404225 -0.400528 -0.388203 -0.383317 -0.364449 -0.350952 -0.341631 -0.323417 -0.312376 -0.308019 -0.274185 -0.267650 -0.255697 -0.240584 -0.233089 -0.214296 -0.207375 -0.203337 -0.083410 -0.073175 -0.032855 -0.003790 0.010262 0.031604 0.045559 0.072591 0.085999 0.092676 0.098716 0.107270 0.113418 0.116817 0.122255 0.125577 0.138400 0.150027 0.156068 0.159827 0.160692 0.171315 0.176579 0.185934 0.195148 0.212766 0.219054 0.224654 0.227794 0.229168 0.243961 0.247310 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15.955877 15.953853 15.958495 15.958509 15.953481 15.953293 15.953952 15.953109 15.952877 1.823135 2.434204 2.622067 2.013438 1.619789 1.894104 1.746662 1.818548 1.772098 1.653005 1.637285 1.756121 1.674203 1.668009 1.580783 1.541780 1.636671 1.475903 1.494296 1.718649 1.187890 1.427942 1.359467 1.400117 1.262150 1.438874 1.273618 1.210615 1.311276 1.461976 1.262602 1.492872 1.334214 1.742677 1.672135 1.914138 1.523754 1.853109 1.859771 2.026277 1.722275 2.196727 1.642099 1.558906 1.732066 1.700361 1.822481 2.022060 1.926176 1.969903 1.564001 1.566563 1.454504 1.424060 1.498349 1.720392 1.673388 1.220052 2.131739 1.277641 1.065706 1.320621 1.627936 1.605059 1.075848 1.462555 1.837009 2.091488 1.479633 1.459724 1.473000 1.853810 1.345369 1.312588 1.630616 1.436785 1.715345 1.575798 1.581277 1.780812 1.778439 1.812712 1.876245 2.146487 1.484339 2.285715 1.666095 1.474456 2.286378 1.883792 1.873980 1.947109 1.829647 1.596214 2.230807 1.987471 2.353531 1.920377 2.355004 2.139725 1.762933 1.775169 2.839285 1.980034 2.072619 2.173018 1.946498 1.724052 2.615368 1.970355 2.499313 2.492806 2.925253 2.161825 2.610147 2.303897 1.877583 2.095166 2.879120 2.347132 2.231307 2.319466 2.537820 2.404913 2.593038 2.664073 2.358285 2.732491 2.869577 2.622929 2.747149 2.810212 2.715569 2.848676 2.631543 2.946512 2.887871 2.964160 2.850552 2.771278 2.760132 2.811320 2.792152 2.600666 2.684622 2.745111 3.044276 2.808355 2.698643 2.981756 3.249690 3.264594 3.136010 2.910071 3.749265 4.173545 5.406045 5.429132 57.408323 57.401435 57.402516 57.391353 57.403466 57.398744 57.403504 57.410456 57.405297 57.392410 57.398266 57.383134 80.076711 80.072574 80.059878 105.842844 105.840202 7.739752776031D+02 PT1578.100S 2017-11-26T01:08:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.289980 -0.276925 -0.254971 -0.092688 -0.092930 0.303377 0.461303 0.025136 -0.546150 -0.571296 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0.30930 0.32319 0.32667 0.34055 0.34751 0.35420 0.35629 0.36953 0.37503 0.38527 0.38762 0.40482 0.40949 0.41407 0.41486 0.42651 0.45766 0.46191 0.48046 0.48097 0.48162 0.48471 0.50022 0.51873 0.54346 0.55469 0.55622 0.58088 0.58616 0.60525 0.62083 0.62948 0.64623 0.66677 0.67567 0.68228 0.71132 0.73024 0.75854 0.77367 0.80672 0.82003 0.83126 0.84789 0.86423 0.87614 0.89478 0.91382 0.92136 0.93554 0.95265 0.95806 0.99739 1.01933 1.03833 1.05352 1.07220 1.08449 1.10625 1.11253 1.12654 1.13307 1.15326 1.16218 1.17188 1.18907 1.20622 1.28034 1.33319 1.38115 1.40169 1.43429 1.51480 1.71007 1.74811 22.25197 22.44389 22.46715 22.50369 22.51700 22.52802 22.57954 22.62969 22.68356 22.69999 22.72172 22.77843 31.42739 31.48185 31.54734 41.53770 41.55451 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85941 0.94085 0.91661 1.12808 1.19332 1.10453 0.29295 0.37037 0.35540 1.13233 0.85942 0.94065 0.91584 0.99698 1.32855 1.10055 0.21028 0.46425 0.34851 1.15923 0.83096 0.83986 0.69385 1.00358 1.00749 1.08365 0.09329 0.12120 0.39239 1.16009 0.82991 0.91134 0.81964 0.83733 1.07748 0.90012 0.02216 0.26766 0.29015 1.16015 0.82993 0.91718 0.82739 0.92122 1.02263 0.85660 0.10926 0.17345 0.28805 1.17428 0.81381 0.74952 0.46147 0.90397 0.91790 0.80823 -0.04526 -0.26455 0.18905 1.17433 0.81389 0.75209 0.43823 0.92025 0.90019 0.79323 -0.13675 -0.30856 0.18775 1.17436 0.81380 0.77465 0.32725 0.90293 0.82153 0.85062 -0.02761 0.10344 0.22057 1.17433 0.81394 0.74748 0.60414 0.90497 0.95141 0.77470 0.16096 0.19378 0.21944 1.17433 0.81396 0.74658 0.58568 0.91129 0.93163 0.78767 0.14625 0.22214 0.24861 1.17432 0.81404 0.74858 0.55586 0.91079 0.93423 0.78780 0.01848 0.16498 0.24414 1.17442 0.81390 0.76491 0.35477 0.87178 0.84009 0.82525 -0.06359 -0.01499 0.20717 1.17442 0.81391 0.76530 0.35084 0.78820 0.91906 0.83007 -0.03630 -0.02093 0.20161 1.17433 0.81424 0.75747 0.47123 0.97032 0.81389 0.82013 0.09351 0.07899 0.22409 1.17436 0.81419 0.78073 0.40576 0.87826 0.85761 0.85632 0.12502 0.09404 0.22508 1.17438 0.81431 0.74707 0.69861 0.87361 0.96593 0.78604 0.16359 0.18803 0.11717 1.17438 0.81431 0.74712 0.69893 0.87089 0.98225 0.77258 0.16209 0.19757 0.10917 0.50560 0.19773 0.51037 0.23207 0.51253 0.24309 0.51274 0.23414 0.50792 0.22149 0.51363 0.25123 0.50988 0.23811 0.51232 0.25802 0.50922 0.23216 0.51257 0.26162 0.51371 0.25282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.293852 -0.297347 -0.225497 -0.115877 -0.105864 0.291599 0.465357 0.038462 -0.545154 -0.568124 -0.353227 0.226287 0.213821 -0.218190 -0.211372 -0.528755 -0.529275 0.296670 0.257557 0.244373 0.253111 0.270588 0.235147 0.252012 0.229663 0.258614 0.225809 0.233462 0.00000 1.22540707e+00 2.08455986e+00 -5.20310682e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1147 5.2984 -1.3225 6.2868 -87.1121 -98.5048 -100.4593 -22.2303 5.9363 5.3230 8.2466 -3.1461 -5.1006 -22.2303 5.9363 5.3230 56.1502 30.5357 -1.9455 24.9098 62.4629 -7.7725 8.4893 -3.3704 -17.9469 12.7807 -4116.9537 -1146.7276 -239.8057 -321.8624 141.8690 -69.4265 38.2989 16.2349 49.2836 -1000.7153 -815.3329 -243.9016 95.0792 16.3523 15.5982 0 -777.5281114 7.179E-9 1.576E-4 6.1311693,-2.339014,-3.7921554,-16.527709,4.4134801,3.957522 C01 [X(C12H11N3O2)] 1.2254071 2.0845599 -0.5203107 @ 0.000004316 -0.000037705 -0.000009775 0.000203270 0.000026685 0.000035721 -0.000160278 -0.000172975 0.000214954 -0.000373576 -0.000311071 0.000130538 0.000504595 -0.000203070 0.000140628 -0.000260579 -0.000454425 0.000100639 -0.000001957 0.000361658 -0.000096054 0.000128760 0.000417612 -0.000253328 -0.000007506 0.000121790 -0.000007561 -0.000030141 -0.000097843 0.000047402 0.000317580 -0.000036340 -0.000007309 0.000041749 -0.000147007 0.000047815 -0.000167067 0.000109643 -0.000082508 -0.000236494 -0.000136464 0.000073739 0.000168532 0.000475001 -0.000287346 -0.000009648 -0.000018588 0.000127440 -0.000021208 -0.000005581 -0.000126384 0.000009579 -0.000013915 0.000015676 0.000032838 0.000026702 -0.000011083 -0.000089114 0.000019583 -0.000018190 0.000025536 0.000032758 -0.000021076 -0.000033307 0.000002746 -0.000010519 0.000008539 0.000005120 0.000006453 0.000027964 0.000040697 -0.000042238 -0.000036818 -0.000034747 -0.000060569 -0.000021575 -0.000039327 0.000031904 -0.000011080 0.000051182 0.000079371 -0.000012909 0.000017882 -0.000018338 218.14729999999992 AuxInfo=1/0/N:17,16,11,14,10,9,15,7,6,13,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28OONN2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s6;s3s4s6;s6;s7;s7;s1s9;s2s10s12;s3s11;s3s5;s1;s2;s9;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000213872 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,11,14,10,9,15,7,6,13,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28OONN2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s6;s3s4s6;s6;s7;s7;s1s9;s2s10s12;s3s11;s3s5;s1;s2;s9;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27277.inp" -scrdir="/scratch/" chk=000213872-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213872 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000500 0.000161 0.027561 0.007839 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.505296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.6437706105 192 452 192 60 60 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,16,11,14,10,9,15,7,6,13,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28OONN2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s6;s3s4s6;s6;s7;s7;s1s9;s2s10s12;s3s11;s3s5;s1;s2;s9;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.921501 0.000000 6.171040 6.468194 0.000000 5.362779 6.685969 2.274456 0.000000 6.770842 7.901425 2.255518 1.422694 0.000000 3.721722 4.245466 2.471611 2.550783 3.662441 0.000000 4.259580 3.728959 2.815744 3.788358 4.642083 1.439985 0.000000 4.918014 5.689210 1.418262 1.360631 2.236018 1.444754 2.472168 0.000000 2.415786 3.759075 3.781847 3.086645 4.446297 1.418492 2.478010 2.502282 0.000000 3.755286 2.412902 4.238353 5.001863 5.991287 2.462610 1.422672 3.769977 2.836778 0.000000 5.713235 4.926629 2.392549 4.171413 4.598829 2.499897 1.454232 2.833032 3.800180 2.514108 0.000000 1.409970 2.490050 4.916974 4.485102 5.827484 2.445906 2.849804 3.778990 1.401857 2.457767 4.303694 0.000000 2.485837 1.410005 5.103173 5.289185 6.491779 2.835825 2.457894 4.279993 2.459340 1.401853 3.796675 1.438401 0.000000 6.514800 6.164951 1.402300 3.606306 3.633961 2.883904 2.469388 2.474303 4.302175 3.770240 1.374593 5.142252 4.927171 0.000000 7.143224 7.766535 1.396397 2.241987 1.350014 3.604160 4.185609 2.232601 4.729720 5.604910 3.748281 6.005127 6.376315 2.560794 0.000000 1.484402 3.126329 7.094781 6.346776 7.731932 4.689548 5.074403 5.892462 3.483158 4.404395 6.489207 2.439465 3.117109 7.360600 8.084326 0.000000 3.092484 1.484743 7.345831 7.367922 8.630287 5.073428 4.721383 6.482574 4.404191 3.504562 5.935105 3.108047 2.443669 7.125786 8.592657 3.498074 0.000000 2.630397 4.647966 4.151221 2.808390 4.230973 2.182381 3.469875 2.743002 1.093622 3.930359 4.679651 2.162815 3.450600 4.950303 4.820516 3.683487 5.140188 0.000000 4.631600 2.603102 4.888894 5.955334 6.831731 3.464869 2.194096 4.661945 3.931445 1.094996 2.764418 3.441646 2.149617 4.133259 6.284173 5.131981 3.690472 5.024980 0.000000 6.342870 5.047245 3.382726 5.262526 5.627126 3.486909 2.207840 3.926542 4.680784 2.754199 1.093514 4.947545 4.150595 2.131005 4.671933 7.021171 6.077315 5.635492 2.552270 0.000000 7.599862 7.104029 2.131770 4.403519 4.114688 3.973269 3.484459 3.432319 5.391648 4.691388 2.182137 6.220315 5.926734 1.091424 2.839136 8.422953 8.073652 6.012033 4.885609 2.516177 0.000000 8.200778 8.666500 2.198342 3.294503 2.168631 4.597327 4.993509 3.282884 5.785046 6.412566 4.292841 7.027433 7.299172 2.955057 1.086214 9.124849 9.518815 5.906117 6.980229 5.064856 2.816000 0.000000 2.067386 3.917271 8.026659 7.086701 8.494266 5.615449 6.086490 6.762581 4.313621 5.410768 7.520226 3.328354 4.068684 8.365134 8.953088 1.100138 3.940202 4.327142 6.121283 8.066706 9.439028 10.013624 0.000000 2.145441 2.444094 7.363148 6.937261 8.282831 4.972761 5.042430 6.291626 3.964680 4.117768 6.399073 2.721905 2.850927 7.421489 8.472967 1.104676 2.962385 4.412777 4.642825 6.768424 8.445012 9.472516 1.813413 0.000000 2.130212 3.796479 6.840628 6.011589 7.350586 4.588134 5.087101 5.647935 3.456375 4.627247 6.434831 2.752035 3.537610 7.189111 7.745829 1.105750 4.443112 3.538955 5.408184 7.029187 8.232372 8.772274 1.806202 1.810762 0.000000 2.395574 2.145159 7.425277 7.108081 8.440471 5.044095 5.007319 6.398523 4.116150 3.984118 6.339868 2.837597 2.723995 7.412649 8.575050 2.933066 1.104070 4.651426 4.418729 6.651281 8.421261 9.560087 3.176388 2.701816 3.970168 0.000000 3.747016 2.130486 7.186263 7.371097 8.554711 5.094297 4.636335 6.436971 4.623142 3.496482 5.714887 3.520585 2.759357 6.890131 8.434810 4.433342 1.105921 5.404170 3.576284 5.796613 7.781966 9.310554 4.893501 3.996544 5.340670 1.809677 0.000000 3.894808 2.067468 8.339291 8.413496 9.677655 6.081478 5.639002 7.508793 5.411921 4.327306 6.793165 4.064349 3.330835 8.041498 9.612881 3.955091 1.100199 6.134216 4.322420 6.821682 8.956872 10.525036 4.256258 3.219033 4.921827 1.813578 1.806988 0.000000 C12H11N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,16,11,14,10,9,15,7,6,13,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28OONN2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;;s6;s3s4s6;s6;s7;s7;s1s9;s2s10s12;s3s11;s3s5;s1;s2;s9;s10;s11;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0864259 0.2798739 0.2315103 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= 7750 NPrTT= 40293 LenC2= 6976 LenP2D= 23541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.91D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.352304306287 -777.365161085582 -0.012856779295 -777.475266200142 -0.110105114560 -777.496583903786 -0.021317703644 -777.524929539623 -0.028345635837 -777.527884301707 -0.002954762084 -777.528122105653 -0.000237803947 -777.528150064244 -0.000027958590 -777.528155046794 -0.000004982550 -777.528090576627 0.000064470167 -777.528090607783 -0.000000031155 -777.528090755853 -0.000000148070 -777.528090841493 -0.000000085640 -777.528090854203 -0.000000012710 -777.528090854894 -0.000000000691 -777.528090854959 -0.000000000065 -777.528090854984 -0.000000000025 -777.528090855 17 7.739753323779e+02 -4.090044358957e+03 1.399897165113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255517. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 7.61D+02 1.53D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 1.87D+02 2.33D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 1.17D+00 1.10D-01. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 7.93D-04 2.54D-03. 68 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 1.42D-07 3.78D-05. 12 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 1.54D-11 3.37D-07. 2 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 2.57D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 418 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.417 0.812 159.243 -0.024 -6.015 76.645 528.154 14.937 357.528 -3.975 -32.601 123.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1606.600S 2017-11-26T01:15:22.000+01:00 -18.79507 -18.79263 -14.09222 -14.02252 -14.01446 -9.97837 -9.97735 -9.97684 -9.97216 -9.96613 -9.95058 -9.94926 -9.94351 -9.94327 -9.93592 -9.92485 -9.92084 -0.98868 -0.97757 -0.95710 -0.87493 -0.80784 -0.75603 -0.74066 -0.70038 -0.69492 -0.64786 -0.63833 -0.60042 -0.59596 -0.57137 -0.55775 -0.51035 -0.49422 -0.47417 -0.46760 -0.45012 -0.43228 -0.42876 -0.42169 -0.42037 -0.41271 -0.40422 -0.40053 -0.38821 -0.38332 -0.36445 -0.35096 -0.34163 -0.32342 -0.31238 -0.30802 -0.27419 -0.26765 -0.25570 -0.24059 -0.23309 -0.21429 -0.20737 -0.20334 -0.08341 -0.07318 -0.03285 -0.00379 0.01026 0.03161 0.04556 0.07259 0.08599 0.09268 0.09871 0.10728 0.11341 0.11682 0.12225 0.12558 0.13840 0.15002 0.15607 0.15983 0.16069 0.17132 0.17658 0.18593 0.19515 0.21276 0.21905 0.22465 0.22778 0.22918 0.24395 0.24730 0.24902 0.26229 0.27022 0.27460 0.28525 0.28673 0.29184 0.30429 0.30930 0.32318 0.32665 0.34056 0.34749 0.35419 0.35626 0.36953 0.37507 0.38526 0.38761 0.40484 0.40946 0.41408 0.41484 0.42650 0.45766 0.46190 0.48047 0.48096 0.48162 0.48472 0.50024 0.51875 0.54345 0.55471 0.55623 0.58089 0.58616 0.60525 0.62082 0.62950 0.64622 0.66676 0.67566 0.68228 0.71133 0.73022 0.75854 0.77369 0.80672 0.82002 0.83127 0.84788 0.86424 0.87614 0.89478 0.91382 0.92137 0.93554 0.95266 0.95805 0.99738 1.01931 1.03833 1.05352 1.07220 1.08450 1.10624 1.11252 1.12654 1.13306 1.15324 1.16217 1.17188 1.18907 1.20620 1.28033 1.33319 1.38116 1.40167 1.43430 1.51481 1.71007 1.74812 22.25197 22.44388 22.46715 22.50370 22.51700 22.52802 22.57954 22.62969 22.68355 22.69999 22.72172 22.77842 31.42739 31.48185 31.54734 41.53771 41.55452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.293870 -0.297384 -0.225508 -0.115883 -0.105868 0.291504 0.465381 0.038520 -0.545065 -0.568135 -0.353192 0.226311 0.213885 -0.218215 -0.211344 -0.528780 -0.529350 0.296680 0.257548 0.244356 0.253094 0.270576 0.235150 0.251999 0.229666 0.258617 0.225825 0.233481 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 16 17 O O N N N C C C C C C C C C C C C -0.293870 -0.297384 -0.225508 -0.115883 -0.105868 0.291504 0.465381 0.038520 -0.248385 -0.310587 -0.108836 0.226311 0.213885 0.034879 0.059232 0.188035 0.188573 0.00000 1.15520103e+00 2.15776491e+00 -3.57598477e-01 2.69417223e+02 8.11757090e-01 1.59242815e+02 -2.44177760e-02 -6.01456718e+00 7.66446798e+01 -15.5593 -7.3489 -0.0006 0.0003 0.0003 3.2882 52.1941 68.1473 102.1187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.0931 68.1451 102.1041 110.5722 151.3566 158.1335 162.2799 169.6416 210.4305 237.6692 263.5477 297.9804 323.8982 346.2831 405.6655 422.9290 457.9557 495.0594 533.1552 556.8049 618.6663 638.3365 643.6914 663.3654 707.6771 727.0414 736.0988 750.4521 783.0361 790.8865 838.8064 895.1332 903.6622 913.2008 924.1554 940.2318 946.2683 948.7312 1014.3266 1096.8770 1111.7943 1113.3466 1121.2403 1149.6631 1156.3391 1162.6785 1183.8481 1207.7365 1228.2872 1242.9026 1278.3564 1310.6566 1355.4794 1376.6164 1401.8195 1422.0279 1429.9682 1449.9722 1458.3425 1462.0081 1474.7507 1478.4361 1486.1267 1513.3847 1524.8091 1615.6827 1638.6749 2977.0070 2978.9928 3074.9939 3078.1302 3127.1024 3127.3759 3153.2641 3163.0642 3173.8223 3194.5074 3251.1924 3.7756 4.2301 3.4210 3.2915 1.6526 1.2532 1.8354 3.2823 4.5266 4.9086 4.4599 6.3700 6.5854 5.7432 5.3767 4.8416 5.0397 3.6907 6.3909 4.4328 7.2142 4.5958 4.8702 4.7180 6.7217 4.5555 1.8864 2.6858 3.6798 1.5465 6.8442 1.7480 4.2669 5.7970 1.6125 1.3610 8.8159 6.5818 3.9199 2.4704 1.2443 1.2622 2.2821 1.3562 1.5251 1.6731 1.8831 3.8114 1.4945 2.7746 3.4196 3.6306 5.8246 3.8637 2.8227 1.3280 1.3747 2.0955 1.0568 1.1613 1.2990 2.3245 1.0535 6.5991 9.1658 6.7840 7.2374 1.0304 1.0309 1.1048 1.1040 1.1029 1.1033 1.0922 1.0884 1.0930 1.0994 1.0993 0.0060 0.0116 0.0210 0.0237 0.0223 0.0185 0.0285 0.0557 0.1181 0.1634 0.1825 0.3332 0.4070 0.4058 0.5213 0.5102 0.6227 0.5329 1.0703 0.8097 1.6269 1.1034 1.1889 1.2232 1.9834 1.4188 0.6022 0.8912 1.3294 0.5699 2.8372 0.8252 2.0529 2.8483 0.8114 0.7089 4.6510 3.4905 2.3762 1.7512 0.9062 0.9218 1.6903 1.0561 1.2015 1.3326 1.5549 3.2755 1.3285 2.5254 3.2926 3.6746 6.3052 4.3140 3.2681 1.5822 1.6561 2.5957 1.3242 1.4624 1.6645 2.9935 1.3709 8.9050 12.5561 10.4340 11.4503 5.3805 5.3900 6.1548 6.1632 6.3542 6.3575 6.3983 6.4161 6.4867 6.6101 6.8461 1.2410 8.3611 7.4351 5.7810 2.4418 0.4571 1.0219 2.6879 6.7129 5.8787 4.8713 3.1653 4.5716 1.2910 10.1023 7.5680 6.7194 3.3479 2.7701 1.3065 1.6820 9.6133 12.8688 19.6385 2.2129 5.8061 15.4978 9.1628 0.6283 46.4384 11.3200 17.8358 25.8350 9.2279 31.4544 8.6473 17.0258 87.1317 35.0703 17.3802 27.8717 4.6876 25.6439 4.6339 8.1772 47.5937 68.6271 17.3251 30.7443 10.1400 168.3419 8.5230 9.3245 13.6597 16.5957 17.4903 12.4545 128.6170 19.9711 2.2764 36.5481 52.2763 22.0010 16.0255 30.0726 4.7569 9.0952 78.3458 73.6565 27.1583 20.8635 20.3706 24.3621 3.5663 3.8280 1.8974 5.7879 0.1839 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.06 -0.10 0.01 -0.04 0.06 0.00 0.02 0.03 -0.02 0.02 0.05 -0.01 0.04 0.14 0.00 -0.02 -0.09 0.01 -0.02 -0.09 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 0.01 -0.03 -0.07 0.01 -0.01 -0.07 -0.01 -0.04 -0.11 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