Gaussian 09 GINC-KIMIK2073 CBGUSER 000250684 EM64L-G09RevD.01 10-Feb-2018 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 230.11009999999987 0 1 AuxInfo=1/0/N:16,12,17,11,8,10,13,9,14,15,7,1,3,2,4,5,6/E:(9,10)(12,14)(13,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:26OOO1O1O1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s10;s7s11;s1s3s9;s2s4s9;s12;s13s16;s8;s8;s9;s11;s12;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26564.inp" -scrdir="/scratch/" chk=000250684.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250684 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 16 16 16 16 16 16 14 12 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 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 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 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 1 1 2 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 16 16 17 14 25 15 26 14 15 7 7 13 9 10 18 19 14 15 20 11 12 13 21 16 22 17 17 23 24 1.373 0.9985 1.3711 0.9995 1.2032 1.2036 1.221 1.2184 1.4838 1.5409 1.5042 1.1118 1.1164 1.5171 1.5185 1.1317 1.4016 1.4043 1.4004 1.1016 1.3986 1.0917 1.4029 1.3957 1.091 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 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 14 15 5 5 6 9 9 9 10 10 18 8 8 8 14 14 15 8 8 11 10 10 13 10 10 16 7 7 11 1 1 3 2 2 4 12 12 17 13 13 16 1 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 26 6 13 13 10 18 19 18 19 19 14 15 20 15 20 20 11 12 12 13 21 21 16 22 22 11 17 17 3 9 9 4 9 9 17 23 23 16 24 24 112.8064 112.8342 124.9243 117.2863 117.7895 111.2834 109.8831 109.6272 110.2952 110.4706 105.1025 109.5107 110.7383 109.553 110.5584 108.4038 108.0274 120.0342 120.207 119.7583 119.018 120.8392 120.1404 120.5032 119.9586 119.5382 119.3689 119.0399 121.5912 121.1038 108.4326 130.4444 121.2565 109.0394 129.6773 120.2908 119.9386 119.7706 118.8378 119.9542 121.2079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 5 5 6 6 10 10 10 18 18 18 19 19 19 9 9 18 18 19 19 8 8 15 15 20 20 8 8 14 14 20 20 8 8 12 12 8 8 11 11 10 10 21 21 10 10 22 22 7 7 11 11 12 12 23 23 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 15 15 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 3 9 4 9 11 17 11 17 14 15 20 14 15 20 14 15 20 11 12 11 12 11 12 1 3 1 3 1 3 2 4 2 4 2 4 13 21 13 21 16 22 16 22 7 17 7 17 17 23 17 23 16 24 16 24 13 24 13 24 -1.7297 179.7086 2.504 -179.2051 177.6526 -2.4091 -2.3765 177.5618 -159.5871 78.2366 -40.8178 -37.126 -159.3023 81.6433 77.9062 -44.2701 -163.3244 -88.3256 91.9396 149.4513 -30.2834 33.6935 -146.0413 100.642 -77.7398 -137.0742 44.5441 -18.8368 162.7815 -170.0884 8.0132 68.3498 -113.5486 -50.1171 127.9845 -179.4122 1.1543 0.3238 -179.1097 179.4974 -0.4627 -0.2381 179.8018 179.7478 -0.1889 -0.8147 179.2487 0.0085 -179.9195 179.9689 0.0409 -179.9746 0.0546 -0.0377 179.9914 0.1283 -179.9012 -179.9436 0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6455 LenP2D= 21724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.82D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00122 0.00364 0.00583 0.00622 0.01538 0.01641 0.02034 0.02056 0.02063 0.02070 0.02073 0.02080 0.02106 0.02112 0.02130 0.03491 0.04121 0.04551 0.04820 0.05380 0.05569 0.06685 0.09135 0.10588 0.12732 0.15530 0.15831 0.15966 0.15996 0.16010 0.16035 0.17643 0.19043 0.19853 0.22059 0.22692 0.23342 0.23681 0.24832 0.25001 0.25002 0.25122 0.25634 0.26155 0.26472 0.29489 0.30438 0.30574 0.31038 0.32013 0.32375 0.32898 0.33774 0.34184 0.34565 0.34668 0.34975 0.41732 0.42001 0.45309 0.45472 0.46054 0.46875 0.47900 0.47989 0.49486 0.50606 0.71278 0.95502 1.01425 1.03121 RFO step: Lambda=-6.04692472D-07. 1 2 3 0.00249337 0.00000252 0.00000000 0.00000206 0.00000135 0.00000135 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 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 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 2.64795 1.88172 2.63366 1.88155 2.35414 2.35540 2.44097 2.43762 2.81282 2.95450 2.87719 2.08663 2.08546 2.89345 2.88928 2.08786 2.67296 2.68485 2.66576 2.06661 2.67013 2.07322 2.66604 2.66442 2.06861 2.06513 1.91169 1.91916 2.16498 2.05707 2.06114 1.96020 1.87920 1.88836 1.91467 1.92867 1.89077 1.93234 1.94690 1.91345 1.90593 1.86780 1.89537 2.11262 2.09656 2.07399 2.07747 2.11532 2.09035 2.11515 2.08156 2.08642 2.07230 2.06935 2.14153 2.14463 1.91505 2.22320 2.15207 1.92551 2.20561 2.09929 2.09429 2.08958 2.05893 2.08918 2.13506 0.00246 -3.11447 0.05867 -3.08290 3.11590 -0.02792 -0.02704 3.11232 -2.88918 1.26767 -0.83239 -0.77949 -2.90581 1.27731 1.26054 -0.86578 -2.96585 -1.71052 1.42750 2.48351 -0.66165 0.39990 -2.74526 1.27600 -1.83953 -2.85699 0.31067 -0.80848 2.35918 -2.80378 0.33784 1.33789 -1.80367 -0.69313 2.44849 3.13951 0.00914 0.00144 -3.12892 -3.13589 0.01680 0.00221 -3.12828 3.13465 -0.00461 -0.01801 3.12592 -0.00289 -3.13733 3.12758 -0.00686 -3.13532 0.00181 0.00394 3.14108 -0.00015 -3.13716 3.13431 -0.00270 -0.00013 -0.00007 0.00000 -0.00004 -0.00009 -0.00012 -0.00002 -0.00009 -0.00020 0.00000 -0.00006 0.00002 0.00001 0.00004 0.00002 -0.00012 -0.00005 0.00003 0.00009 0.00001 0.00005 0.00000 0.00011 -0.00006 0.00001 0.00002 0.00006 0.00004 -0.00008 0.00002 0.00006 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00006 -0.00002 0.00001 0.00005 0.00001 0.00002 -0.00004 0.00001 0.00004 0.00008 -0.00004 -0.00004 -0.00005 0.00002 0.00003 0.00008 0.00009 -0.00017 0.00012 -0.00003 -0.00009 0.00010 -0.00006 -0.00003 0.00000 0.00002 -0.00002 0.00011 -0.00003 -0.00007 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00007 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00035 -0.00011 -0.00013 -0.00009 -0.00009 -0.00012 -0.00005 -0.00010 -0.00104 0.00020 -0.00006 0.00003 0.00007 0.00003 0.00010 -0.00043 -0.00023 0.00010 0.00028 0.00008 0.00012 -0.00002 0.00027 -0.00021 0.00001 0.00011 0.00064 0.00052 -0.00017 0.00003 0.00014 -0.00016 0.00001 0.00003 0.00004 0.00019 -0.00012 -0.00068 -0.00038 -0.00006 0.00050 0.00012 0.00054 -0.00025 0.00008 0.00016 0.00034 -0.00028 -0.00006 -0.00024 0.00006 0.00018 0.00039 0.00035 -0.00074 0.00033 -0.00012 -0.00025 0.00024 -0.00023 -0.00001 -0.00005 0.00017 -0.00012 0.00053 -0.00023 -0.00031 0.00058 0.00166 0.00004 -0.00070 -0.00042 -0.00049 -0.00065 -0.00072 0.00079 0.00087 0.00048 0.00075 0.00083 0.00044 0.00063 0.00072 0.00032 -0.00031 -0.00033 -0.00025 -0.00027 -0.00025 -0.00027 0.00325 0.00437 0.00266 0.00378 0.00364 0.00476 0.00061 -0.00016 0.00138 0.00061 0.00065 -0.00011 -0.00027 -0.00050 -0.00025 -0.00048 0.00022 0.00018 0.00020 0.00016 0.00003 0.00010 0.00025 0.00032 0.00001 -0.00005 0.00005 -0.00001 0.00018 -0.00002 0.00011 -0.00009 -0.00017 0.00004 -0.00011 0.00010 -0.00012 -0.00008 0.00001 -0.00002 -0.00001 -0.00004 0.00015 0.00010 -0.00033 0.00004 -0.00013 0.00002 -0.00004 0.00012 -0.00008 0.00001 0.00003 -0.00003 0.00005 -0.00002 -0.00001 0.00002 0.00006 -0.00001 0.00000 -0.00001 -0.00009 -0.00009 -0.00017 0.00010 0.00007 0.00001 -0.00043 -0.00010 0.00023 -0.00001 0.00029 -0.00002 -0.00005 0.00004 -0.00021 0.00012 0.00013 0.00000 -0.00002 0.00002 0.00017 0.00003 -0.00020 -0.00011 0.00005 0.00005 0.00010 0.00017 -0.00028 0.00023 0.00001 -0.00020 0.00019 0.00001 -0.00021 0.00006 0.00002 -0.00009 0.00014 0.00000 -0.00013 0.00023 -0.00134 -0.00038 -0.00008 -0.00063 -0.00062 -0.00045 -0.00044 -0.00205 -0.00173 -0.00189 -0.00204 -0.00172 -0.00188 -0.00197 -0.00165 -0.00181 -0.00119 -0.00168 -0.00081 -0.00131 -0.00132 -0.00181 -0.00271 -0.00438 -0.00293 -0.00460 -0.00282 -0.00449 0.00239 0.00271 0.00260 0.00291 0.00251 0.00282 0.00000 0.00001 0.00048 0.00050 -0.00012 0.00027 -0.00060 -0.00021 -0.00009 -0.00010 -0.00010 -0.00011 0.00032 0.00057 -0.00007 0.00018 -0.00020 0.00001 -0.00019 0.00002 0.00008 -0.00014 -0.00018 -0.00039 -0.00047 -0.00019 -0.00012 -0.00011 -0.00010 -0.00015 0.00010 0.00000 -0.00137 0.00024 -0.00019 0.00005 0.00002 0.00015 0.00002 -0.00043 -0.00021 0.00007 0.00033 0.00006 0.00012 0.00000 0.00034 -0.00022 0.00001 0.00009 0.00054 0.00043 -0.00034 0.00013 0.00021 -0.00015 -0.00042 -0.00007 0.00027 0.00018 0.00018 -0.00071 -0.00042 -0.00002 0.00030 0.00023 0.00068 -0.00025 0.00006 0.00018 0.00051 -0.00024 -0.00026 -0.00035 0.00011 0.00024 0.00049 0.00053 -0.00102 0.00057 -0.00011 -0.00044 0.00043 -0.00022 -0.00021 0.00001 0.00020 -0.00021 0.00067 -0.00023 -0.00044 0.00082 0.00032 -0.00034 -0.00078 -0.00106 -0.00111 -0.00110 -0.00116 -0.00126 -0.00085 -0.00141 -0.00129 -0.00088 -0.00144 -0.00134 -0.00093 -0.00149 -0.00150 -0.00201 -0.00107 -0.00158 -0.00157 -0.00208 0.00054 -0.00001 -0.00027 -0.00081 0.00082 0.00027 0.00301 0.00255 0.00398 0.00352 0.00316 0.00270 -0.00027 -0.00049 0.00023 0.00002 0.00010 0.00045 -0.00040 -0.00005 -0.00006 0.00000 0.00016 0.00021 0.00033 0.00053 -0.00002 0.00017 -0.00002 -0.00002 -0.00007 -0.00007 -0.00009 -0.00009 -0.00029 -0.00029 2.64748 1.88153 2.63354 1.88145 2.35404 2.35524 2.44108 2.43761 2.81145 2.95474 2.87700 2.08668 2.08548 2.89360 2.88931 2.08743 2.67275 2.68493 2.66609 2.06667 2.67025 2.07322 2.66638 2.66420 2.06862 2.06523 1.91224 1.91959 2.16464 2.05719 2.06135 1.96006 1.87878 1.88828 1.91495 1.92885 1.89095 1.93163 1.94647 1.91343 1.90623 1.86803 1.89605 2.11238 2.09663 2.07417 2.07797 2.11507 2.09009 2.11480 2.08167 2.08666 2.07280 2.06988 2.14051 2.14519 1.91495 2.22276 2.15250 1.92529 2.20540 2.09930 2.09449 2.08937 2.05960 2.08896 2.13462 0.00328 -3.11415 0.05833 -3.08368 3.11485 -0.02904 -0.02814 3.11116 -2.89045 1.26682 -0.83381 -0.78078 -2.90669 1.27586 1.25920 -0.86672 -2.96734 -1.71202 1.42549 2.48244 -0.66323 0.39833 -2.74734 1.27654 -1.83954 -2.85725 0.30986 -0.80767 2.35945 -2.80077 0.34039 1.34187 -1.80016 -0.68997 2.45119 3.13924 0.00866 0.00168 -3.12891 -3.13578 0.01726 0.00182 -3.12833 3.13459 -0.00461 -0.01785 3.12613 -0.00256 -3.13680 3.12756 -0.00669 -3.13534 0.00179 0.00387 3.14100 -0.00024 -3.13725 3.13402 -0.00299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000049 0.009048 0.002493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.041734e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 16 16 17 14 25 15 26 14 15 7 7 13 9 10 18 19 14 15 20 11 12 13 21 16 22 17 17 23 24 1.4012 0.9958 1.3937 0.9957 1.2458 1.2464 1.2917 1.2899 1.4885 1.5635 1.5225 1.1042 1.1036 1.5311 1.5289 1.1048 1.4145 1.4208 1.4107 1.0936 1.413 1.0971 1.4108 1.4099 1.0947 1.0928 -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 = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0 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 14 15 5 5 6 9 9 9 10 10 18 8 8 8 14 14 15 8 8 11 10 10 13 10 10 16 7 7 11 1 1 3 2 2 4 12 12 17 13 13 16 1 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 26 6 13 13 10 18 19 18 19 19 14 15 20 15 20 20 11 12 12 13 21 21 16 22 22 11 17 17 3 9 9 4 9 9 17 23 23 16 24 24 109.5319 109.9599 124.0443 117.8612 118.0944 112.3113 107.6701 108.1948 109.7027 110.5048 108.3334 110.7148 111.5491 109.6325 109.202 107.0168 108.5967 121.0444 120.1243 118.831 119.0301 121.1988 119.768 121.1892 119.2646 119.5432 118.7342 118.565 122.7007 122.878 109.7245 127.3801 123.3043 110.3234 126.3723 120.2806 119.9943 119.7239 117.9679 119.7015 122.3301 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 25 25 26 26 5 5 6 6 10 10 10 18 18 18 19 19 19 9 9 18 18 19 19 8 8 15 15 20 20 8 8 14 14 20 20 8 8 12 12 8 8 11 11 10 10 21 21 10 10 22 22 7 7 11 11 12 12 23 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 14 14 15 15 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 3 9 4 9 11 17 11 17 14 15 20 14 15 20 14 15 20 11 12 11 12 11 12 1 3 1 3 1 3 2 4 2 4 2 4 13 21 13 21 16 22 16 22 7 17 7 17 17 23 17 23 16 24 16 24 13 24 13 0.141 -178.4459 3.3614 -176.6372 178.5282 -1.5997 -1.5492 178.3229 -165.5381 72.6324 -47.6925 -44.6613 -166.4908 73.1842 72.2238 -49.6057 -169.9307 -98.0057 81.7897 142.2946 -37.91 22.9126 -157.292 73.1095 -105.397 -163.6932 17.8003 -46.3226 135.1709 -160.6445 19.3569 76.6557 -103.3429 -39.7133 140.2881 179.8807 0.5239 0.0827 -179.2741 -179.673 0.9629 0.1269 -179.2372 179.6022 -0.2644 -1.0316 179.1018 -0.1654 -179.7557 179.1969 -0.3933 -179.6409 0.1037 0.2259 179.9704 -0.0087 -179.7461 179.5826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 230.11009999999987 AuxInfo=1/0/N:16,12,17,11,8,10,13,9,14,15,7,1,3,2,4,5,6/E:(9,10)(12,14)(13,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:26OOO1O1O1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s10;s7s11;s1s3s9;s2s4s9;s12;s13s16;s8;s8;s9;s11;s12;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699775 0.000000 2.244839 3.420824 0.000000 4.628335 2.245297 3.711072 0.000000 8.838517 7.239079 8.957156 5.944458 0.000000 8.002396 6.008200 7.628744 4.311165 2.163013 0.000000 7.862573 6.225793 7.821161 4.780867 1.221004 1.218377 0.000000 3.253490 3.707262 3.208060 2.883491 6.070965 5.106105 5.007179 0.000000 2.345992 2.354612 2.473291 2.467438 6.724775 5.698246 5.671422 1.540926 0.000000 4.342690 4.283536 4.648643 3.339739 4.727256 4.142579 3.772112 1.504222 2.513930 0.000000 5.477848 4.482696 5.448175 3.078150 3.573230 2.742745 2.490139 2.517478 3.328334 1.401607 0.000000 4.640125 5.196699 5.495329 4.643499 4.939571 4.951022 4.261706 2.521933 3.365354 1.404258 2.426986 0.000000 6.605959 5.523197 6.798593 4.271847 2.313803 2.317728 1.483812 3.796703 4.556250 2.414476 1.400356 2.777903 0.000000 1.372966 2.929443 1.203151 3.446423 8.213284 7.104328 7.139586 2.497484 1.517062 3.806955 4.740447 4.506891 6.011687 0.000000 3.549976 1.371145 3.002918 1.203620 6.447673 5.107000 5.343229 2.517399 1.518472 3.171476 3.360969 4.287290 4.566492 2.495019 0.000000 5.940596 6.118121 6.841019 5.506527 4.122838 4.725487 3.764272 3.810139 4.591090 2.433443 2.809853 1.398560 2.409380 5.836484 5.287435 0.000000 6.820254 6.270825 7.416433 5.365222 2.728657 3.574388 2.488126 4.319512 5.091850 2.815340 2.446921 2.423471 1.402902 6.492094 5.415107 1.395738 0.000000 3.017112 4.522308 3.247341 3.924690 6.835556 6.033702 5.838004 1.111807 2.185384 2.158465 3.384441 2.667532 4.533617 2.576432 3.453000 4.040693 4.813398 0.000000 3.937422 3.975323 3.210745 2.604028 6.188011 4.904698 5.040051 1.116363 2.185490 2.164142 2.682264 3.382036 4.048904 2.896426 2.646507 4.548343 4.825571 1.768940 0.000000 2.351843 2.532412 3.304251 3.193434 6.637493 5.931120 5.712286 2.196017 1.131707 2.630407 3.529863 3.068960 4.517058 2.160164 2.156421 4.178094 4.802927 2.680724 3.107551 0.000000 5.688854 4.195645 5.236278 2.371081 3.911992 2.438986 2.702778 2.742565 3.395099 2.181994 1.101616 3.432190 2.173419 4.727049 3.015797 3.911330 3.440916 3.738101 2.511465 3.853167 0.000000 4.135864 5.467864 5.309154 5.209008 6.007899 6.022571 5.353339 2.729306 3.446330 2.166723 3.416594 1.091654 3.869545 4.285160 4.655675 2.157095 3.408425 2.467474 3.708767 3.057662 4.336227 0.000000 6.444567 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-0.05840 -0.04975 0.01483 -0.01994 0.01125 -0.00004 -0.00086 -0.00101 -0.00136 -0.01608 -0.00216 -0.00069 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13232 0.85942 0.95261 0.87490 1.08575 1.14456 1.23320 0.29961 0.36513 0.46276 1.13231 0.85942 0.95101 0.87749 1.23920 1.09206 1.13467 0.46843 0.30079 0.35208 1.13246 0.85919 0.97746 0.82286 1.19052 1.16150 1.05739 0.31735 0.35967 0.29848 1.13246 0.85920 0.97463 0.83708 1.04991 1.19426 1.16704 0.30997 0.30821 0.35554 1.13260 0.85894 0.98182 0.90701 0.97534 1.32851 1.04620 0.20468 0.41447 0.33610 1.13260 0.85892 0.98307 0.90535 1.31834 0.99764 1.03332 0.40253 0.21655 0.32548 1.15950 0.83051 0.90110 0.56303 0.99977 1.00431 0.97901 0.13383 0.14817 0.25083 1.17422 0.81414 0.71736 0.73693 0.86575 0.94279 0.88205 0.08581 0.28461 0.13498 1.17424 0.81397 0.72891 0.61340 0.86295 0.87443 0.92664 0.04739 0.06630 0.10900 1.17437 0.81392 0.75740 0.37247 0.90232 0.91248 0.78626 -0.16257 -0.24477 0.15453 1.17434 0.81390 0.75221 0.59318 0.90182 0.95855 0.77072 0.10078 0.23855 0.20608 1.17438 0.81398 0.75485 0.56066 0.92718 0.92066 0.77264 0.15307 0.13864 0.20979 1.17437 0.81387 0.76686 0.36834 0.87408 0.85460 0.85802 -0.09285 -0.11624 0.16998 1.17458 0.81387 0.80970 0.20252 0.91033 0.77943 0.77877 0.12619 0.11253 0.13227 1.17457 0.81392 0.80787 0.21418 0.76976 0.91852 0.78088 0.13383 0.12339 0.09804 1.17438 0.81410 0.75604 0.51681 0.91083 0.93230 0.78108 -0.04284 0.12612 0.21846 1.17436 0.81402 0.75415 0.57337 0.95615 0.89748 0.77201 0.15631 0.08129 0.20181 0.50978 0.25370 0.50307 0.23069 0.49272 0.20489 0.49899 0.17348 0.51681 0.23106 0.51611 0.24346 0.50660 0.20709 0.46863 0.14624 0.46664 0.14492 -3.7784 4.6014 -1.8953 6.2483 -109.1459 -90.9215 -97.4566 5.5354 3.6066 6.5590 -9.9713 8.2532 1.7181 5.5354 3.6066 6.5590 -123.9947 5.7737 -1.1619 -33.1885 76.9345 -26.3051 5.5850 -14.0397 -29.0492 -17.5695 -4562.4245 -1109.8080 -332.2801 -62.2825 114.4206 111.2145 53.1025 -25.9537 14.9981 -859.5127 -817.3147 -230.1993 24.3289 -3.5083 12.8137 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 0 230.11009999999987 AuxInfo=1/0/N:16,12,17,11,8,10,13,9,14,15,7,1,3,2,4,5,6/E:(9,10)(12,14)(13,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:26OOO1O1O1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s10;s7s11;s1s3s9;s2s4s9;s12;s13s16;s8;s8;s9;s11;s12;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141327 0.000000 2.326062 3.270681 0.000000 4.661311 2.324551 3.506026 0.000000 9.052825 7.407456 9.169521 6.191678 0.000000 8.129567 6.324804 7.767737 4.594427 2.279920 0.000000 7.982805 6.392785 7.970978 4.991983 1.291707 1.289932 0.000000 3.048960 3.755345 3.457661 2.906379 6.187304 5.164730 5.051939 0.000000 2.399180 2.400034 2.492454 2.480226 6.956538 5.927948 5.849705 1.563453 0.000000 4.292085 4.248590 4.853328 3.368308 4.817238 4.189955 3.791092 1.522545 2.563187 0.000000 5.516538 4.614842 5.636062 3.241109 3.651433 2.776066 2.494881 2.557360 3.485117 1.414468 0.000000 4.604563 4.975218 5.704528 4.605016 5.009039 5.010199 4.272639 2.551080 3.331454 1.420764 2.440795 0.000000 6.690690 5.574801 6.970576 4.412527 2.383515 2.384930 1.488481 3.841814 4.691662 2.434591 1.410661 2.784173 0.000000 1.401233 3.042978 1.245756 3.383804 8.432609 7.269041 7.289407 2.546037 1.531147 3.891103 4.872197 4.575049 6.145462 0.000000 3.710131 1.393675 2.851102 1.246422 6.667387 5.395426 5.534996 2.556962 1.528943 3.180717 3.521848 4.177592 4.677858 2.494395 0.000000 5.982100 5.884692 7.036911 5.496496 4.177583 4.801516 3.776896 3.858181 4.595928 2.468661 2.834752 1.412972 2.417453 5.928197 5.198321 0.000000 6.919621 6.163743 7.606133 5.431764 2.768625 3.650322 2.492824 4.382064 5.176623 2.859684 2.476031 2.448169 1.410809 6.621655 5.424654 1.409948 0.000000 2.631193 4.555352 3.643951 3.942917 6.906304 6.038298 5.834553 1.104195 2.170634 2.161244 3.380745 2.715868 4.540950 2.639915 3.477255 4.095243 4.859405 0.000000 3.614740 4.057212 3.429595 2.615209 6.277862 4.899801 5.050258 1.103576 2.177100 2.170981 2.681682 3.434800 4.073978 2.869519 2.699654 4.617707 4.890157 1.789892 0.000000 2.519527 2.508756 3.224229 3.253827 6.998742 6.305896 6.021384 2.196775 1.104847 2.721626 3.781052 3.021064 4.758751 2.134302 2.153085 4.203174 4.963685 2.590070 3.086323 0.000000 5.744759 4.531483 5.432758 2.694687 3.974726 2.433027 2.692903 2.790670 3.626930 2.190725 1.093605 3.443938 2.172052 4.889848 3.340992 3.927933 3.455429 3.728371 2.491893 4.177583 0.000000 4.028329 5.161679 5.528275 5.121431 6.081742 6.084182 5.369648 2.744958 3.334418 2.178565 3.433421 1.097101 3.881210 4.315547 4.478114 2.174588 3.437892 2.533296 3.765702 2.850664 4.353207 0.000000 6.484060 6.637590 7.783176 6.488862 4.839790 5.773744 4.661116 4.727856 5.369767 3.456711 3.929366 2.177437 3.414687 6.615128 6.077762 1.094662 2.171810 4.801612 5.569867 4.818649 5.022593 2.501182 0.000000 7.975127 7.063529 8.675883 6.371909 2.420785 3.968880 2.687960 5.474521 6.234310 3.952018 3.454242 3.452839 2.170821 7.692974 6.407402 2.197786 1.092821 5.935286 5.957473 5.969075 4.337928 4.359328 2.537290 0.000000 0.995763 4.791140 2.412819 5.346819 10.003305 8.994706 8.908475 3.911713 3.275500 5.232483 6.428689 5.568621 7.640225 1.971796 4.444179 6.951355 7.896851 3.429207 4.321687 3.465282 6.582646 4.953932 7.429019 8.955905 0.000000 5.067215 0.995675 3.890222 2.420962 7.506852 6.315637 6.514796 4.501138 3.277025 4.900486 5.016860 5.713942 5.903425 3.884469 1.970045 6.510150 6.607957 5.386782 4.641401 3.472157 4.781733 6.015158 7.302352 7.442831 5.660472 0.000000 0.8822180 0.2423441 0.2096336 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6430 LenP2D= 21528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.52D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -890.933003439128 -891.089212948786 -0.156209509658 -891.264146021579 -0.174933072793 -889.978636009050 1.285510012529 -891.259017193671 -1.280381184621 -891.398618729149 -0.139601535478 -891.398043140162 0.000575588987 -891.410751123098 -0.012707982936 -891.411058062982 -0.000306939884 -891.411071000432 -0.000012937450 -891.411074364746 -0.000003364315 -891.411024101947 0.000050262799 -891.411023182782 0.000000919165 -891.411024334527 -0.000001151745 -891.411024284235 0.000000050292 -891.411024395500 -0.000000111265 -891.411024401111 -0.000000005611 -891.411024401371 -0.000000000260 -891.411024401405 -0.000000000034 -891.411024401389 0.000000000015 -891.411024401 20 8.886323769874e+02 -4.448192422337e+03 1.488358974927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48654808e+00 1.81033483e+00 -7.45681764e-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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005981389 0.025898322 -0.017754768 -0.016005538 -0.004876271 -0.024555382 -0.033266482 -0.042775665 0.046793018 0.038511048 -0.037424583 0.044922769 0.087112580 0.021452784 -0.033668214 -0.029395759 -0.084917239 0.037217602 -0.047030964 0.052657139 -0.003130770 -0.003735553 0.001493098 0.019172848 0.006573747 0.006397317 -0.008393217 -0.004910438 -0.000562098 0.006001938 0.003078444 -0.014115477 0.003964444 -0.003946070 0.005921194 -0.001458601 -0.006322560 0.007829638 -0.001090960 0.025948467 0.025501334 -0.037102858 -0.026671234 0.028824465 -0.031449272 0.002324346 0.009312724 -0.004013471 0.014979080 -0.001532871 -0.003790255 0.001554745 -0.001756023 -0.004812977 -0.000775635 0.002058793 -0.007117271 -0.006138130 -0.008608321 0.014016235 0.001922329 0.004981746 -0.000984083 -0.002764158 0.001908732 0.000786681 0.001058691 0.002245680 -0.000742541 -0.001010494 -0.001290987 0.000741247 0.003749141 -0.003340259 0.002495493 0.001141786 0.004716829 0.003952365 0.087112580 0.023381769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -891.433217350834 -891.434922017124 -0.001704666291 -891.434924341935 -0.000002324810 -891.434917250886 0.000007091049 -891.434924608399 -0.000007357513 -891.434934857753 -0.000010249354 -891.434918298430 0.000016559324 -891.434918464752 -0.000000166322 -891.434918359984 0.000000104767 -891.434918489806 -0.000000129821 -891.434918522213 -0.000000032407 -891.434918523188 -0.000000000975 -891.434918523381 -0.000000000193 -891.434918523410 -0.000000000029 -891.434918523401 0.000000000008 -891.434918523 15 8.875479083493e+02 -4.410292037779e+03 1.470154678283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 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 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 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 -18.838040 -18.832395 -18.801984 -18.801638 -18.795521 -18.790941 -14.212294 -10.068782 -10.062894 -9.980183 -9.967894 -9.951273 -9.942787 -9.941705 -9.940789 -9.939348 -9.939268 -1.111090 -1.046413 -1.039016 -0.966328 -0.961570 -0.955739 -0.825121 -0.780038 -0.743852 -0.718428 -0.652738 -0.643677 -0.623290 -0.575129 -0.555097 -0.533165 -0.501323 -0.488792 -0.479605 -0.469750 -0.461513 -0.456448 -0.440707 -0.434464 -0.430891 -0.425380 -0.414491 -0.396939 -0.395099 -0.382501 -0.369295 -0.358736 -0.354708 -0.347595 -0.343494 -0.330731 -0.304425 -0.296840 -0.270953 -0.265229 -0.262152 -0.258523 -0.256956 -0.252318 -0.239421 -0.140077 -0.084716 -0.077783 -0.067148 -0.052808 0.013178 0.024227 0.050951 0.065665 0.086549 0.087396 0.097716 0.111033 0.112582 0.119458 0.130368 0.136225 0.146225 0.153285 0.156412 0.165924 0.174632 0.189490 0.202713 0.206624 0.217717 0.228954 0.241132 0.256121 0.258847 0.271314 0.281935 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15.954521 15.955539 15.956107 15.953261 2.499055 2.490594 2.541134 2.857792 2.854780 2.820750 1.550790 1.551141 1.794593 1.641005 1.791093 1.756812 1.894833 1.571705 1.880047 1.943496 1.610173 1.459929 1.588811 1.710056 1.699271 1.925740 2.143626 2.245837 1.830792 2.042815 1.419056 1.723172 1.557965 1.470424 1.782139 2.077734 1.665443 1.271215 1.640676 1.479585 2.381117 2.434421 2.315577 1.701831 1.824346 2.369547 2.415258 1.659384 2.590068 2.431334 2.262773 2.179382 1.644115 1.858518 1.581617 1.555000 2.464998 1.763213 1.737413 1.470629 1.475688 1.930217 2.026207 1.362283 1.956097 1.428906 2.178925 2.018819 1.646798 1.937638 1.882295 2.445914 1.917858 1.430807 1.608893 1.580440 1.623825 1.534123 1.777306 1.495240 1.685190 1.765198 1.454534 1.844273 1.759641 2.045120 1.831619 2.005004 1.726057 1.686434 1.724970 1.777893 2.354106 2.049944 1.884145 1.953077 1.924903 1.879249 2.732427 2.230743 2.429247 2.210224 2.609082 2.101875 2.105270 2.314731 2.314021 2.578176 2.405817 2.228638 2.507584 2.653267 3.198657 2.309655 2.235641 2.420882 2.283502 2.639427 2.510469 2.581538 2.391490 2.477752 2.467550 2.707048 2.584565 2.578722 2.651267 2.862921 2.619633 2.437147 2.901881 2.722761 2.864186 2.820865 2.783531 2.904409 2.814423 2.888482 2.731041 2.842808 2.843646 3.026534 2.926081 2.920026 2.598663 2.860286 2.653793 2.900233 2.726727 3.524851 3.324767 3.029820 4.849357 4.827155 4.930698 5.159709 5.155291 5.359267 57.408894 57.403684 57.398711 57.411087 57.409347 57.402121 57.395671 57.381866 57.397981 57.384260 80.066804 105.854152 105.852967 105.851758 105.842560 105.841670 105.838559 8.875479083493D+02 PT3246.400S 2018-02-10T07:45:43.000+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 O O O O O O N C C C C C C C C C C H H H H H H H H H -0.410257 -0.407457 -0.176889 -0.188290 -0.185676 -0.173807 0.029950 -0.638635 -0.217244 0.533594 -0.510145 -0.425853 0.328968 0.159819 0.165050 -0.187277 -0.380948 0.236513 0.266233 0.302392 0.327532 0.252125 0.240425 0.286306 0.385130 0.388442 0.00000 -18.79094 -14.21229 -10.06878 -10.06289 -9.98018 -9.96789 -9.95127 -9.94279 -9.94170 -9.94079 -9.93935 -9.93927 -1.11109 -1.04641 -1.03902 -0.96633 -0.96157 -0.95574 -0.82512 -0.78004 -0.74385 -0.71843 -0.65274 -0.64368 -0.62329 -0.57513 -0.55510 -0.53316 -0.50132 -0.48879 -0.47960 -0.46975 -0.46151 -0.45645 -0.44071 -0.43446 -0.43089 -0.42538 -0.41449 -0.39694 -0.39510 -0.38250 -0.36930 -0.35874 -0.35471 -0.34760 -0.34349 -0.33073 -0.30442 -0.29684 -0.27095 -0.26523 -0.26215 -0.25852 -0.25696 -0.25232 -0.23942 -0.14008 -0.08472 -0.07778 -0.06715 -0.05281 0.01318 0.02423 0.05095 0.06566 0.08655 0.08740 0.09772 0.11103 0.11258 0.11946 0.13037 0.13622 0.14623 0.15328 0.15641 0.16592 0.17463 0.18949 0.20271 0.20662 0.21772 0.22895 0.24113 0.25612 0.25885 0.27131 0.28194 0.29340 0.30120 0.31127 0.31238 0.33049 0.33157 0.33814 0.35034 0.35789 0.36128 0.37519 0.37619 0.38375 0.39288 0.40730 0.41149 0.43022 0.44399 0.45205 0.46606 0.47072 0.47634 0.49374 0.50852 0.51993 0.53237 0.54318 0.56692 0.57308 0.57725 0.58887 0.59495 0.61150 0.62387 0.64284 0.65484 0.66443 0.67610 0.68333 0.71526 0.72196 0.73511 0.74727 0.76551 0.76996 0.79834 0.80878 0.81764 0.82665 0.85006 0.86668 0.89757 0.90195 0.91035 0.93629 0.95237 0.96283 0.99596 1.01775 1.04326 1.06249 1.06635 1.10512 1.14121 1.19063 1.22706 1.27496 1.31455 1.36747 1.37555 1.45301 1.54345 1.56938 1.59951 1.67939 1.69694 1.74284 22.25735 22.35964 22.45089 22.52401 22.53186 22.59895 22.62740 22.64619 22.67294 22.75068 31.34216 41.43025 41.44248 41.44770 41.50433 41.51424 41.55245 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 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|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 -18.83804 -18.83239 -18.80198 -18.80164 -18.79552 -18.79094 -14.21229 -10.06878 -10.06289 -9.98018 -9.96789 -9.95127 -9.94279 -9.94170 -9.94079 -9.93935 -9.93927 -1.11109 -1.04641 -1.03902 -0.96633 -0.96157 -0.95574 -0.82512 -0.78004 -0.74385 -0.71843 -0.65274 -0.64368 -0.62329 -0.57513 -0.55510 -0.53316 -0.50132 -0.48879 -0.47960 -0.46975 -0.46151 -0.45645 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13237 0.85937 0.95439 0.89008 1.09286 1.09726 1.25444 0.30574 0.32934 0.50046 1.13237 0.85936 0.95542 0.88805 1.24493 1.10332 1.09743 0.48372 0.31381 0.32618 1.13256 0.85911 0.98135 0.84888 1.18752 1.16569 1.01676 0.32604 0.32740 0.35151 1.13255 0.85913 0.97874 0.85687 1.02263 1.17612 1.17341 0.33093 0.31318 0.36962 1.13276 0.85883 0.99124 0.93064 0.93327 1.29185 1.06048 0.22123 0.42797 0.35900 1.13277 0.85881 0.99244 0.92972 1.31864 0.96805 0.99771 0.42526 0.25079 0.32294 1.15967 0.83046 0.89516 0.65037 0.97421 0.97600 0.95552 0.12813 0.16261 0.24928 1.17424 0.81414 0.71928 0.73490 0.85405 0.95074 0.87659 0.08039 0.27063 0.13943 1.17427 0.81397 0.72982 0.61901 0.85130 0.88145 0.92192 0.04402 0.07836 0.11780 1.17441 0.81396 0.75618 0.39879 0.89683 0.88937 0.79282 -0.15813 -0.19594 0.11328 1.17437 0.81392 0.75442 0.59286 0.89666 0.93290 0.78878 0.11320 0.22353 0.21655 1.17441 0.81401 0.75470 0.57385 0.92375 0.89902 0.78071 0.14424 0.13993 0.19586 1.17441 0.81393 0.76798 0.36935 0.86218 0.84514 0.86269 -0.10574 -0.08930 0.12892 1.17468 0.81388 0.81063 0.22566 0.89830 0.78981 0.73227 0.12900 0.06737 0.18080 1.17466 0.81393 0.80726 0.24497 0.74536 0.90128 0.77682 0.14710 0.12352 0.08073 1.17440 0.81412 0.75571 0.53047 0.90410 0.91010 0.79432 -0.04311 0.13792 0.21449 1.17438 0.81404 0.75534 0.58049 0.95819 0.87467 0.78066 0.15187 0.09365 0.18928 0.51014 0.24110 0.50837 0.22853 0.50435 0.19744 0.50314 0.17872 0.51428 0.23761 0.51399 0.24637 0.50636 0.20343 0.47024 0.14052 0.46997 0.14046 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 O O O O O O N C C C C C C C C C C H H H H H H H H H -0.416312 -0.404599 -0.196831 -0.213188 -0.207278 -0.197123 0.018571 -0.614392 -0.231923 0.518443 -0.507192 -0.400464 0.370448 0.177606 0.184360 -0.192514 -0.372568 0.248758 0.263099 0.298210 0.318142 0.248104 0.239636 0.290206 0.389240 0.389562 0.00000 -1.57034028e+00 2.06821182e+00 -7.38232663e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9914 5.2569 -1.8764 6.8620 -112.0495 -94.2849 -94.9866 3.2840 -3.1905 6.9170 -11.6092 6.1554 5.4537 3.2840 -3.1905 6.9170 -132.4009 5.8926 -4.8962 -22.9049 92.4755 -12.5511 -6.3676 -12.1543 -35.4657 -18.7320 -4875.8968 -1100.8245 -390.4649 -104.8414 -139.6224 86.1596 60.8696 -80.3354 36.9875 -927.4853 -822.8226 -218.2678 72.9345 -33.9693 24.1617 0 -891.4349185 4.778E-9 1.03E-4 -8.6311249,4.5763969,4.0547279,2.4415906,-2.3720895,5.1425942 C01 [X(C10H9N1O6)] -1.5703403 2.0682118 -0.7382327 @ -0.000003045 -0.000143270 -0.000005051 0.000026269 0.000006237 -0.000000579 0.000115679 0.000007431 -0.000044772 -0.000033454 0.000122610 -0.000035262 -0.000007134 -0.000042986 0.000021440 0.000077750 0.000061922 -0.000043668 -0.000220110 0.000106456 -0.000005755 0.000099811 -0.000024739 0.000043290 0.000053971 0.000044571 -0.000273640 0.000000756 -0.000056781 0.000056197 -0.000154788 0.000148567 -0.000053405 -0.000080060 0.000037780 -0.000029893 0.000387302 -0.000379709 0.000088085 -0.000205522 0.000160693 0.000130393 0.000015042 -0.000209116 0.000113632 0.000105769 -0.000022916 -0.000028375 -0.000202154 0.000132114 -0.000008140 -0.000040940 0.000012666 -0.000024695 -0.000009031 -0.000016059 -0.000000152 -0.000024496 -0.000032049 0.000120943 -0.000000578 -0.000008799 0.000007424 -0.000005263 -0.000000354 0.000002915 0.000025935 0.000003758 0.000008376 0.000014382 0.000017244 -0.000014109 0.000071138 0.000026780 -0.000010100 -0.000007227 0.000047948 -0.000015097 230.11009999999987 AuxInfo=1/0/N:16,12,17,11,8,10,13,9,14,15,7,1,3,2,4,5,6/E:(9,10)(12,14)(13,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:26OOO1O1O1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s10;s7s11;s1s3s9;s2s4s9;s12;s13s16;s8;s8;s9;s11;s12;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000250684 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H9NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.11009999999987 0 1 AuxInfo=1/0/N:16,12,17,11,8,10,13,9,14,15,7,1,3,2,4,5,6/E:(9,10)(12,14)(13,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:26OOO1O1O1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s10;s7s11;s1s3s9;s2s4s9;s12;s13s16;s8;s8;s9;s11;s12;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27408.inp" -scrdir="/scratch/" chk=000250684-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250684 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 16 16 16 16 16 16 14 12 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 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 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 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| 0.000385 0.000101 0.016281 0.002747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.330949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.1545148217 188 444 188 62 62 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 26 26 26 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 0 230.11009999999987 AuxInfo=1/0/N:16,12,17,11,8,10,13,9,14,15,7,1,3,2,4,5,6/E:(9,10)(12,14)(13,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:26OOO1O1O1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s10;s7s11;s1s3s9;s2s4s9;s12;s13s16;s8;s8;s9;s11;s12;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141328 0.000000 2.326062 3.270681 0.000000 4.661311 2.324551 3.506026 0.000000 9.052825 7.407456 9.169521 6.191679 0.000000 8.129567 6.324804 7.767736 4.594427 2.279921 0.000000 7.982805 6.392785 7.970978 4.991984 1.291706 1.289932 0.000000 3.048960 3.755345 3.457661 2.906380 6.187304 5.164730 5.051940 0.000000 2.399180 2.400034 2.492454 2.480226 6.956539 5.927948 5.849705 1.563453 0.000000 4.292085 4.248591 4.853328 3.368309 4.817238 4.189955 3.791092 1.522546 2.563188 0.000000 5.516538 4.614842 5.636062 3.241110 3.651433 2.776065 2.494881 2.557360 3.485117 1.414468 0.000000 4.604562 4.975218 5.704528 4.605017 5.009040 5.010199 4.272639 2.551081 3.331454 1.420764 2.440795 0.000000 6.690690 5.574802 6.970576 4.412527 2.383515 2.384930 1.488481 3.841814 4.691663 2.434591 1.410661 2.784173 0.000000 1.401233 3.042978 1.245757 3.383804 8.432608 7.269041 7.289406 2.546036 1.531146 3.891102 4.872196 4.575049 6.145462 0.000000 3.710131 1.393675 2.851102 1.246422 6.667388 5.395427 5.534997 2.556962 1.528944 3.180718 3.521848 4.177592 4.677859 2.494395 0.000000 5.982100 5.884692 7.036911 5.496496 4.177583 4.801516 3.776895 3.858181 4.595928 2.468661 2.834752 1.412971 2.417453 5.928196 5.198321 0.000000 6.919621 6.163743 7.606133 5.431764 2.768626 3.650322 2.492824 4.382065 5.176624 2.859683 2.476031 2.448169 1.410809 6.621654 5.424654 1.409948 0.000000 2.631193 4.555352 3.643951 3.942917 6.906304 6.038298 5.834553 1.104194 2.170634 2.161244 3.380745 2.715868 4.540950 2.639915 3.477255 4.095243 4.859405 0.000000 3.614740 4.057212 3.429595 2.615209 6.277862 4.899800 5.050258 1.103576 2.177101 2.170981 2.681682 3.434800 4.073978 2.869519 2.699654 4.617707 4.890157 1.789892 0.000000 2.519526 2.508756 3.224228 3.253826 6.998743 6.305896 6.021384 2.196775 1.104847 2.721626 3.781052 3.021065 4.758752 2.134302 2.153085 4.203174 4.963685 2.590070 3.086323 0.000000 5.744758 4.531483 5.432758 2.694688 3.974727 2.433027 2.692904 2.790670 3.626929 2.190724 1.093605 3.443938 2.172053 4.889847 3.340992 3.927932 3.455430 3.728370 2.491892 4.177582 0.000000 4.028328 5.161679 5.528275 5.121431 6.081743 6.084182 5.369648 2.744958 3.334418 2.178565 3.433422 1.097101 3.881210 4.315547 4.478114 2.174588 3.437892 2.533296 3.765703 2.850664 4.353207 0.000000 6.484060 6.637590 7.783176 6.488863 4.839791 5.773744 4.661116 4.727857 5.369768 3.456711 3.929366 2.177438 3.414687 6.615128 6.077763 1.094663 2.171810 4.801612 5.569867 4.818650 5.022593 2.501183 0.000000 7.975127 7.063528 8.675883 6.371908 2.420786 3.968880 2.687960 5.474522 6.234310 3.952017 3.454242 3.452839 2.170821 7.692973 6.407402 2.197786 1.092821 5.935286 5.957473 5.969076 4.337928 4.359328 2.537290 0.000000 0.995764 4.791141 2.412819 5.346820 10.003306 8.994706 8.908476 3.911712 3.275500 5.232484 6.428689 5.568621 7.640225 1.971797 4.444179 6.951354 7.896851 3.429207 4.321687 3.465281 6.582645 4.953932 7.429019 8.955905 0.000000 5.067215 0.995675 3.890222 2.420961 7.506852 6.315637 6.514796 4.501138 3.277025 4.900486 5.016859 5.713942 5.903425 3.884469 1.970045 6.510151 6.607957 5.386782 4.641401 3.472156 4.781732 6.015158 7.302352 7.442831 5.660472 0.000000 C10H9NO6 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 0 230.11009999999987 AuxInfo=1/0/N:16,12,17,11,8,10,13,9,14,15,7,1,3,2,4,5,6/E:(9,10)(12,14)(13,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:26OOO1O1O1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s10;s10;s7s11;s1s3s9;s2s4s9;s12;s13s16;s8;s8;s9;s11;s12;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8822178 0.2423442 0.2096336 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= 7260 NPrTT= 38059 LenC2= 6430 LenP2D= 21528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.52D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -890.931046756444 -890.953286695836 -0.022239939392 -884.692288283750 6.260998412086 -890.911982035742 -6.219693751992 -891.245038956335 -0.333056920593 -891.172376488555 0.072662467780 -891.276558737453 -0.104182248898 -891.407639854308 -0.131081116855 -891.427571716086 -0.019931861778 -891.434494865731 -0.006923149645 -891.434883553596 -0.000388687865 -891.434930769405 -0.000047215809 -891.434944934295 -0.000014164890 -891.434919753581 0.000025180714 -891.434910507258 0.000009246322 -891.434920018184 -0.000009510926 -891.434920502326 -0.000000484141 -891.434920547849 -0.000000045523 -891.434920574612 -0.000000026764 -891.434920577321 -0.000000002709 -891.434920577543 -0.000000000221 -891.434920577551 -0.000000000008 -891.434920577555 -0.000000000004 -891.434920578 23 8.875479349468e+02 -4.410292050034e+03 1.470154679688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207689. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.64D-15 1.23D-09 XBig12= 3.73D+02 8.80D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.64D-15 1.23D-09 XBig12= 4.06D+02 6.23D+00. 78 vectors produced by pass 2 Test12= 9.64D-15 1.23D-09 XBig12= 9.71D-01 8.44D-02. 78 vectors produced by pass 3 Test12= 9.64D-15 1.23D-09 XBig12= 9.68D-04 3.42D-03. 69 vectors produced by pass 4 Test12= 9.64D-15 1.23D-09 XBig12= 2.49D-07 7.72D-05. 17 vectors produced by pass 5 Test12= 9.64D-15 1.23D-09 XBig12= 2.10D-11 5.32D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.23D-09 XBig12= 5.94D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.000 11.109 139.652 -11.723 17.483 86.957 328.368 10.020 315.973 -40.565 84.240 177.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1352S 2018-02-10T07:51:28.000+01:00 -18.83804 -18.83239 -18.80198 -18.80164 -18.79552 -18.79094 -14.21230 -10.06878 -10.06290 -9.98018 -9.96789 -9.95127 -9.94279 -9.94170 -9.94079 -9.93935 -9.93927 -1.11109 -1.04641 -1.03902 -0.96633 -0.96157 -0.95574 -0.82512 -0.78004 -0.74385 -0.71843 -0.65274 -0.64368 -0.62329 -0.57513 -0.55510 -0.53317 -0.50132 -0.48879 -0.47961 -0.46975 -0.46151 -0.45645 -0.44071 -0.43446 -0.43089 -0.42538 -0.41449 -0.39694 -0.39510 -0.38250 -0.36929 -0.35874 -0.35471 -0.34760 -0.34349 -0.33073 -0.30442 -0.29684 -0.27095 -0.26523 -0.26215 -0.25852 -0.25696 -0.25232 -0.23942 -0.14008 -0.08472 -0.07778 -0.06715 -0.05281 0.01318 0.02423 0.05095 0.06567 0.08655 0.08739 0.09771 0.11103 0.11258 0.11946 0.13036 0.13622 0.14622 0.15328 0.15641 0.16592 0.17463 0.18949 0.20271 0.20662 0.21772 0.22895 0.24113 0.25611 0.25884 0.27130 0.28193 0.29340 0.30120 0.31127 0.31237 0.33049 0.33157 0.33813 0.35035 0.35788 0.36128 0.37520 0.37619 0.38375 0.39288 0.40730 0.41149 0.43022 0.44399 0.45206 0.46607 0.47072 0.47634 0.49374 0.50852 0.51994 0.53237 0.54319 0.56692 0.57309 0.57725 0.58887 0.59496 0.61150 0.62388 0.64285 0.65486 0.66442 0.67611 0.68333 0.71526 0.72196 0.73511 0.74727 0.76550 0.76996 0.79834 0.80878 0.81763 0.82664 0.85007 0.86668 0.89756 0.90195 0.91034 0.93628 0.95237 0.96282 0.99596 1.01775 1.04326 1.06248 1.06636 1.10512 1.14120 1.19063 1.22706 1.27496 1.31455 1.36746 1.37555 1.45301 1.54344 1.56938 1.59950 1.67939 1.69694 1.74284 22.25735 22.35964 22.45089 22.52401 22.53186 22.59895 22.62740 22.64619 22.67294 22.75068 31.34215 41.43026 41.44248 41.44769 41.50434 41.51424 41.55245 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 O O O O O O N C C C C C C C C C C H H H H H H H H H -0.416311 -0.404596 -0.196831 -0.213175 -0.207264 -0.197123 0.018574 -0.614367 -0.231951 0.518418 -0.507171 -0.400472 0.370439 0.177613 0.184341 -0.192534 -0.372558 0.248751 0.263101 0.298220 0.318148 0.248100 0.239640 0.290210 0.389236 0.389563 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 O O O O N C C C C C C C C C C -0.027075 -0.015033 -0.196831 -0.213175 -0.207264 -0.197123 0.018574 -0.102515 0.066269 0.518418 -0.189023 -0.152372 0.370439 0.177613 0.184341 0.047106 -0.082348 0.00000 1.63453514e+00 2.04982094e+00 6.44016128e-01 1.76999810e+02 1.11091222e+01 1.39651578e+02 -1.17233860e+01 1.74834420e+01 8.69570888e+01 -11.8198 -3.5244 -2.6740 -0.0005 -0.0002 0.0005 18.0335 22.8617 38.7961 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 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 17.2226 22.8493 38.7835 48.1418 63.8334 82.4683 132.2503 154.4007 167.6807 198.2630 233.7843 254.8893 347.0005 364.1449 385.3114 422.9504 444.8452 489.2425 501.4192 526.1047 562.8388 595.2506 599.5756 622.4080 656.2743 686.0262 693.3722 694.4060 705.7731 760.6454 806.1872 822.4133 885.7431 914.5482 942.8682 957.5294 981.4479 989.8106 1000.4571 1019.8817 1060.4268 1072.6029 1089.8145 1091.5393 1172.7352 1182.3583 1207.8953 1226.3698 1227.9152 1256.7161 1300.4360 1302.8896 1322.8274 1355.8735 1373.1566 1399.0843 1437.2024 1470.8381 1479.1732 1589.5892 1616.9401 1662.9040 1676.5543 3022.0622 3042.3812 3087.4853 3126.9019 3158.6571 3178.1581 3188.2618 3515.6068 3518.1948 7.3279 10.5423 9.1389 11.2728 8.2376 7.1223 7.8284 7.6252 5.4483 6.6939 4.4934 5.3051 3.0016 7.1025 7.1315 3.2948 4.6374 4.1096 3.9662 4.9868 3.7405 4.1780 1.3818 1.6220 6.6098 4.2627 2.9687 3.0863 5.2458 8.5803 2.3768 1.7265 4.9890 2.6295 1.7611 1.4373 2.6312 6.1232 1.3554 3.7731 2.3431 1.9385 1.7818 1.9847 1.1902 1.1709 4.5457 1.4935 2.7691 1.4486 1.3656 1.8715 1.3729 2.1480 10.9820 5.9815 2.6528 1.1674 2.4499 6.5286 6.9821 8.9912 9.3804 1.0602 1.0826 1.1038 1.0896 1.0931 1.0927 1.0962 1.0642 1.0642 0.0013 0.0032 0.0081 0.0154 0.0198 0.0285 0.0807 0.1071 0.0903 0.1550 0.1447 0.2031 0.2129 0.5549 0.6238 0.3473 0.5407 0.5796 0.5875 0.8132 0.6981 0.8722 0.2927 0.3702 1.6773 1.1820 0.8409 0.8768 1.5395 2.9249 0.9101 0.6880 2.3061 1.2958 0.9224 0.7764 1.4932 3.5346 0.7993 2.3123 1.5524 1.3140 1.2468 1.3932 0.9644 0.9644 3.9076 1.3234 2.4599 1.3480 1.3606 1.8718 1.4155 2.3266 12.2003 6.8983 3.2284 1.4880 3.1581 9.7194 10.7553 14.6488 15.5348 5.7047 5.9042 6.1992 6.2769 6.4258 6.5030 6.5652 7.7495 7.7608 0.1313 0.9353 0.2559 0.1210 1.5843 1.1169 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