Gaussian 09 GINC-KIMIK2031 CBGUSER 000156311 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:10,11,13,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24O1O1N2C3C3C3C3C3C3CCC3CHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s2s3;s12;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7709.inp" -scrdir="/scratch/" chk=000156311.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 5 6 6 7 7 8 8 10 10 10 11 11 11 12 13 13 13 9 12 4 12 5 6 7 10 8 11 9 14 9 15 16 17 18 19 20 21 13 22 23 24 1.226 1.2297 1.2975 1.3739 1.4968 1.4988 1.3377 1.5007 1.3386 1.4997 1.4722 1.0853 1.4728 1.0856 1.0952 1.095 1.095 1.1114 1.0844 1.0907 1.5063 1.0939 1.0946 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 5 5 5 16 16 17 6 6 6 19 19 20 2 2 3 12 12 12 22 22 23 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 5 6 6 7 10 10 8 11 11 9 14 14 9 15 15 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 3 13 13 22 23 24 23 24 24 117.2779 123.3834 119.311 117.3056 120.6516 118.5013 120.847 120.2276 117.8612 121.9112 122.0605 121.4347 116.5049 122.3896 121.6416 115.9687 121.3191 121.3158 117.365 112.301 110.3213 110.3216 107.6188 107.612 108.5338 102.171 118.7864 116.5648 92.7131 92.7881 121.599 127.2925 120.7521 111.9552 113.5933 111.4463 107.0065 111.2789 106.6866 106.3491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 3 3 6 6 3 3 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 14 14 6 6 15 15 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 4 4 12 12 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 13 13 13 13 13 13 5 6 2 13 7 10 7 10 8 11 8 11 9 14 9 14 16 17 18 16 17 18 9 15 9 15 19 20 21 19 20 21 1 8 1 8 1 7 1 7 22 23 24 22 23 24 -179.9936 -0.0246 90.1582 -89.9908 -179.9253 0.0748 0.1051 -179.8948 179.922 -0.054 -0.1071 179.9169 -0.0153 179.9899 179.9846 -0.0102 -179.9886 59.9612 -59.9468 0.0115 -120.0387 120.0533 0.0197 -179.9255 179.9947 0.0495 -176.8761 83.1177 -77.4676 3.1483 -96.8579 102.5567 179.9933 -0.0737 -0.0116 179.9213 -179.9956 0.0715 -0.0475 -179.9805 -141.4013 -14.7431 101.1317 38.7366 165.3948 -78.7304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4788 LenP2D= 16800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.36D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00333 0.00755 0.00882 0.01022 0.01304 0.01335 0.01521 0.01885 0.02137 0.02249 0.03215 0.04251 0.04316 0.04646 0.05987 0.07104 0.07166 0.07212 0.07339 0.07460 0.14781 0.15611 0.15922 0.15996 0.16001 0.16006 0.16011 0.16030 0.16059 0.16144 0.16702 0.17936 0.22372 0.23268 0.23612 0.24468 0.24958 0.25036 0.25448 0.26628 0.29493 0.31548 0.32267 0.32401 0.33374 0.33793 0.34102 0.34229 0.34245 0.34271 0.34350 0.34464 0.34744 0.35040 0.35201 0.35352 0.35376 0.37700 0.46657 0.51749 0.54034 0.59894 0.72859 0.79246 0.93036 RFO step: Lambda=-9.43306450D-08. 1 2 3 0.00166223 0.00000272 0.00000000 0.00000254 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.41439 2.39980 2.47870 2.62440 2.82562 2.83162 2.59273 2.85236 2.59450 2.85591 2.79336 2.07017 2.79799 2.07125 2.08263 2.08800 2.08843 2.08214 2.09174 2.08808 2.87892 2.08488 2.08211 2.08917 2.41578 2.03714 2.16125 2.08462 2.08468 2.05950 2.13900 2.07196 2.08653 2.12468 2.13328 2.12032 2.02958 2.14327 2.11554 2.02437 2.12094 2.11376 2.04849 1.93794 1.93237 1.93625 1.90299 1.90064 1.85126 1.93139 1.94896 1.93996 1.88249 1.89618 1.86220 2.12230 2.14912 2.00151 1.95789 1.90366 1.90622 1.92701 1.88304 1.88446 -2.94645 0.21530 1.22645 -2.06396 -3.11015 0.03427 0.01223 -3.12654 3.11109 -0.03551 -0.00984 3.12675 -0.00389 -3.14074 3.13474 -0.00211 3.10929 0.99281 -1.05776 -0.02939 -2.14587 2.08675 -0.00081 3.13651 -3.13728 0.00004 3.09413 0.99688 -1.08049 -0.05262 -2.14987 2.05594 3.13635 -0.00649 -0.00976 3.13059 -3.13385 0.00898 0.01181 -3.12854 -2.72043 -0.57991 1.47594 0.57256 2.71308 -1.51426 0.00006 0.00001 0.00005 0.00010 0.00001 -0.00004 0.00003 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00015 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00012 0.00015 0.00011 -0.00001 0.00005 -0.00016 -0.00001 -0.00001 -0.00002 0.00005 -0.00014 -0.00003 -0.00011 -0.00001 -0.00002 -0.00001 -0.00002 -0.00008 -0.00002 -0.00009 -0.00023 -0.00004 0.00002 -0.00002 -0.00027 -0.00013 0.00012 0.00001 0.00003 0.00004 -0.00007 -0.00005 0.00004 0.00001 -0.00010 0.00006 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00010 0.00009 -0.00004 0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00026 -0.00002 0.00007 0.00006 0.00018 -0.00017 -0.00015 0.00034 0.00020 -0.00010 -0.00002 -0.00006 0.00010 -0.00013 -0.00079 -0.00096 0.00134 0.00146 0.00018 0.00004 0.00034 0.00020 -0.00023 -0.00001 -0.00040 -0.00018 -0.00012 -0.00014 0.00003 0.00001 0.00058 0.00060 0.00060 0.00043 0.00045 0.00045 0.00024 0.00013 0.00002 -0.00009 0.00126 0.00136 0.00132 0.00148 0.00158 0.00154 -0.00007 -0.00005 -0.00006 -0.00003 0.00001 -0.00002 0.00011 0.00008 -0.00226 -0.00227 -0.00249 -0.00238 -0.00239 -0.00261 -0.00001 -0.00006 0.00005 0.00017 0.00000 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00002 0.00001 0.00006 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00004 0.00004 0.00008 0.00001 0.00003 0.00002 -0.00044 -0.00011 0.00011 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00014 -0.00012 0.00000 -0.00006 0.00006 0.00004 -0.00001 -0.00004 0.00005 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00004 0.00006 -0.00002 -0.00002 0.00007 0.00005 -0.00001 0.00007 -0.00016 0.00005 0.00003 -0.00009 0.00004 0.00005 -0.00003 0.00001 0.00002 -0.00010 -0.00009 0.00005 0.00017 0.00009 0.00013 0.00050 0.00000 0.00036 -0.00016 -0.00027 -0.00001 -0.00012 0.00007 0.00016 -0.00031 -0.00022 0.00032 0.00037 0.00040 0.00070 0.00075 0.00078 -0.00004 -0.00007 0.00007 0.00004 0.00003 0.00001 0.00013 -0.00008 -0.00010 0.00002 -0.00003 -0.00013 -0.00011 -0.00021 0.00001 0.00011 0.00004 0.00014 -0.00147 -0.00140 -0.00151 -0.00139 -0.00132 -0.00142 0.00011 0.00009 0.00015 0.00016 0.00005 -0.00017 0.00002 0.00000 0.00002 0.00007 -0.00012 -0.00002 -0.00005 0.00000 0.00000 0.00002 -0.00003 -0.00006 0.00002 -0.00005 -0.00016 -0.00003 0.00004 -0.00001 -0.00072 -0.00024 0.00023 0.00000 0.00006 0.00002 -0.00008 -0.00006 0.00018 -0.00012 -0.00010 0.00000 0.00010 0.00006 -0.00003 -0.00003 0.00006 -0.00009 0.00004 -0.00004 0.00000 0.00003 -0.00004 0.00009 -0.00004 -0.00003 -0.00019 0.00003 0.00006 0.00013 0.00002 -0.00013 -0.00012 0.00025 0.00024 -0.00005 -0.00005 -0.00005 0.00012 -0.00023 -0.00088 -0.00091 0.00151 0.00154 0.00031 0.00054 0.00034 0.00056 -0.00039 -0.00028 -0.00041 -0.00031 -0.00005 0.00003 -0.00028 -0.00021 0.00090 0.00097 0.00100 0.00113 0.00120 0.00123 0.00020 0.00006 0.00009 -0.00005 0.00129 0.00137 0.00145 0.00140 0.00148 0.00157 -0.00010 -0.00017 -0.00017 -0.00024 0.00002 0.00009 0.00015 0.00022 -0.00373 -0.00367 -0.00400 -0.00377 -0.00371 -0.00404 2.41450 2.39989 2.47886 2.62456 2.82567 2.83145 2.59274 2.85236 2.59452 2.85598 2.79324 2.07015 2.79794 2.07125 2.08262 2.08802 2.08840 2.08208 2.09176 2.08803 2.87876 2.08485 2.08216 2.08916 2.41507 2.03691 2.16148 2.08462 2.08474 2.05952 2.13892 2.07189 2.08672 2.12456 2.13318 2.12031 2.02969 2.14333 2.11551 2.02434 2.12100 2.11366 2.04852 1.93790 1.93237 1.93628 1.90295 1.90072 1.85122 1.93136 1.94877 1.93999 1.88254 1.89631 1.86222 2.12217 2.14900 2.00177 1.95812 1.90361 1.90617 1.92696 1.88316 1.88423 -2.94733 0.21439 1.22796 -2.06242 -3.10983 0.03481 0.01257 -3.12598 3.11070 -0.03579 -0.01025 3.12644 -0.00394 -3.14072 3.13446 -0.00231 3.11019 0.99378 -1.05675 -0.02826 -2.14467 2.08799 -0.00061 3.13657 -3.13719 -0.00001 3.09542 0.99825 -1.07904 -0.05122 -2.14839 2.05750 3.13625 -0.00666 -0.00993 3.13035 -3.13383 0.00908 0.01197 -3.12832 -2.72416 -0.58358 1.47194 0.56879 2.70937 -1.51830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000021 0.007556 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.678772e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 5 6 6 7 7 8 8 10 10 10 11 11 11 12 13 13 13 9 12 4 12 5 6 7 10 8 11 9 14 9 15 16 17 18 19 20 21 13 22 23 24 1.2776 1.2699 1.3117 1.3888 1.4953 1.4984 1.372 1.5094 1.3729 1.5113 1.4782 1.0955 1.4806 1.0961 1.1021 1.1049 1.1051 1.1018 1.1069 1.105 1.5235 1.1033 1.1018 1.1055 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 5 5 5 16 16 17 6 6 6 19 19 20 2 2 3 12 12 12 22 22 23 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 5 6 6 7 10 10 8 11 11 9 14 14 9 15 15 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 3 13 13 22 23 24 23 24 24 138.4142 116.7198 123.8306 119.4397 119.4432 118.0008 122.5559 118.7145 119.5496 121.7353 122.2277 121.4851 116.2866 122.8004 121.2114 115.9878 121.5209 121.1094 117.3697 111.0359 110.7166 110.939 109.0332 108.8984 106.0692 110.6603 111.6673 111.1516 107.8585 108.6431 106.6964 121.5987 123.1358 114.6783 112.1786 109.0715 109.2185 110.4095 107.8902 107.9717 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 4 4 3 3 6 6 3 3 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 14 14 6 6 15 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 4 4 12 12 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 13 13 13 13 13 5 6 2 13 7 10 7 10 8 11 8 11 9 14 9 14 16 17 18 16 17 18 9 15 9 15 19 20 21 19 20 21 1 8 1 8 1 7 1 7 22 23 24 22 23 -168.819 12.3355 70.2705 -118.2563 -178.1982 1.9637 0.7005 -179.1376 178.2522 -2.0346 -0.5636 179.1496 -0.223 -179.9512 179.6074 -0.1208 178.149 56.8835 -60.605 -1.6837 -122.9492 119.5623 -0.0462 179.7087 -179.7529 0.002 177.2807 57.1171 -61.9077 -3.015 -123.1787 117.7966 179.6995 -0.3718 -0.559 179.3697 -179.5563 0.5148 0.6769 -179.252 -155.8689 -33.2262 84.5651 32.8053 155.4479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:10,11,13,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24O1O1N2C3C3C3C3C3C3CCC3CHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s2s3;s12;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.683453 0.000000 5.405407 2.333929 0.000000 4.108466 3.107598 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13249 0.85916 0.97785 0.84669 1.13614 1.31825 0.93010 0.24360 0.40386 0.33774 1.13248 0.85917 0.97335 0.86004 1.14061 1.08544 1.17221 0.33456 0.34052 0.28830 1.15962 0.83033 0.88245 0.72787 0.96673 1.14046 0.86010 -0.09944 0.20692 0.25485 1.17443 0.81371 0.76882 0.48209 0.89332 0.91958 0.74411 -0.04485 0.20204 0.20014 1.17443 0.81382 0.76499 0.34779 0.92396 0.92025 0.73240 -0.29440 -0.14523 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-7.8535 -0.3624 -3.2901 -2.2074 -2311.1858 -896.0234 -222.4949 -68.2090 63.7903 0.5117 1.6745 -16.9058 1.3925 -500.6786 -387.3776 -189.8270 -4.3358 -5.5864 15.3437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:10,11,13,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24O1O1N2C3C3C3C3C3C3CCC3CHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s2s3;s12;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.118278 0.000000 5.482652 2.321541 0.000000 4.173388 3.241122 1.311674 0.000000 3.652837 4.472756 2.391646 1.495254 0.000000 3.656982 3.695838 2.480778 1.498428 2.585256 0.000000 2.406685 5.597096 3.634979 2.476908 1.372011 2.908295 0.000000 2.404046 5.008124 3.688117 2.471251 2.894672 1.372948 2.527779 0.000000 1.277641 5.888331 4.205220 2.895777 2.496104 2.505929 1.478183 1.480632 0.000000 4.934357 4.817904 2.798628 2.575515 1.509403 3.950023 2.527751 4.402308 3.898698 0.000000 4.924259 3.285547 2.982827 2.600557 3.964880 1.511281 4.418902 2.520266 3.901402 5.175738 0.000000 6.624582 1.269922 1.388772 2.524713 3.766415 3.209254 4.965565 4.563072 5.357990 4.086579 3.030854 0.000000 7.599990 2.459410 2.452823 3.584836 4.726603 4.220497 5.936195 5.548311 6.350817 4.878216 3.880139 1.523457 0.000000 2.633486 6.544017 4.543121 3.489861 2.156963 4.001617 1.095486 3.502474 2.195312 2.777051 5.512713 5.908958 6.839772 0.000000 2.623306 5.662170 4.620427 3.485628 3.988316 2.155442 3.500344 1.096059 2.194498 5.496871 2.757881 5.322161 6.255852 4.375050 0.000000 4.944819 5.880823 3.887929 3.508863 2.164971 4.747926 2.646587 4.942142 4.123238 1.102080 6.085324 5.186674 5.957606 2.433555 6.007008 0.000000 5.613751 4.340723 2.749531 2.844635 2.163120 4.260946 3.266118 4.878847 4.539711 1.104922 5.325272 3.834446 4.768017 3.567334 5.956919 1.797127 0.000000 5.596809 4.877717 2.776332 2.874671 2.166087 4.291084 3.250253 4.893765 4.533081 1.105149 5.370827 3.947023 4.398516 3.536591 5.975313 1.795804 1.765844 0.000000 4.910059 4.270286 4.061993 3.522959 4.746284 2.161714 4.938945 2.626393 4.106339 6.073872 1.101821 4.110840 4.866054 6.002032 2.398873 6.907206 6.287945 6.315950 0.000000 5.622919 3.257625 2.941013 2.893335 4.311305 2.178182 4.927890 3.273716 4.564719 5.364980 1.106900 2.749897 3.172288 6.009451 3.558495 6.336455 5.559612 5.331211 1.785291 0.000000 5.581981 2.581093 3.018593 2.917730 4.316288 2.170264 4.912074 3.236662 4.532364 5.379376 1.104964 2.756988 3.820778 5.989800 3.502981 6.332410 5.299766 5.643830 1.792579 1.774531 0.000000 7.232447 3.331072 2.611177 3.495952 4.546080 4.063856 5.655341 5.282104 6.030523 4.782645 3.853260 2.192509 1.103269 6.536616 5.976780 5.808909 4.921601 4.179801 4.765553 3.008125 4.101936 0.000000 8.288072 2.647035 3.336959 4.385630 5.658180 4.747425 6.809236 6.088738 7.062666 5.921654 4.056162 2.152169 1.101808 7.766507 6.656136 7.011591 5.765517 5.490198 4.919264 3.260721 3.881471 1.810801 0.000000 8.286282 2.945278 2.936071 4.188032 5.103546 5.073464 6.404895 6.379425 7.023187 4.921692 4.897176 2.156836 1.105539 7.206199 7.172028 5.956677 4.699577 4.324314 5.919115 4.254025 4.769672 1.785719 1.785462 0.000000 1.4066176 0.5208882 0.4107448 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4744 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.681829901065 -591.676193405973 0.005636495092 -591.385460298337 0.290733107636 -591.716339141102 -0.330878842765 -591.924505071419 -0.208165930317 -591.970614365465 -0.046109294045 -591.992913042730 -0.022298677265 -591.996813187561 -0.003900144832 -591.997765204971 -0.000952017410 -591.997830324806 -0.000065119835 -591.997832063858 -0.000001739052 -591.997920634735 -0.000088570877 -591.997920455827 0.000000178908 -591.997920582414 -0.000000126587 -591.997920903039 -0.000000320626 -591.997921002948 -0.000000099909 -591.997921006110 -0.000000003162 -591.997921006414 -0.000000000304 -591.997921006476 -0.000000000062 -591.997921006480 -0.000000000004 -591.997921006 20 5.903136267343e+02 -2.929809789743e+03 9.729012286855e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.40977642e-01 3.07813238e-01 9.67837981e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.063453521 -0.030700883 0.001585215 0.031888409 0.014768938 -0.046050055 -0.011045243 0.027685580 -0.008208446 -0.034928214 -0.011338050 -0.001164875 0.033701217 0.021255726 -0.000215763 0.027170314 0.019667775 0.000339036 -0.018911189 -0.015773463 0.000623226 -0.021066043 -0.007767763 0.000949043 0.046214289 0.024551884 -0.001458871 0.001190625 0.000927333 -0.000116376 -0.052299931 -0.086806564 -0.014637810 0.026096656 -0.001337217 0.034942973 0.020913467 0.017817147 0.018501453 -0.006162759 0.002808937 0.000014257 -0.001555220 -0.006801594 -0.000153127 -0.005460565 -0.000166718 0.000134640 0.006193634 0.003274342 -0.003123775 0.006317223 0.003497630 0.002861793 -0.014758788 -0.009504332 0.002793427 0.015252572 0.015155933 -0.001170283 0.011765822 0.014146496 0.006145692 -0.002915446 0.000533680 0.003799913 0.001094159 -0.002377718 -0.002149472 0.004758532 0.006482898 0.005758186 0.086806564 0.021153665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -592.075221264249 -592.075321081470 -0.000099817221 -592.075312861072 0.000008220398 -592.075321541787 -0.000008680715 -592.075235359524 0.000086182263 -592.075233938643 0.000001420882 -592.075235612758 -0.000001674116 -592.075235544891 0.000000067867 -592.075235646830 -0.000000101939 -592.075235647673 -0.000000000842 -592.075235648225 -0.000000000553 -592.075235648275 -0.000000000050 -592.075235648261 0.000000000014 -592.075235648 13 5.892243422078e+02 -2.871116014347e+03 9.442927044536e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -18.767550 -18.757791 -14.042130 -10.025189 -10.003590 -9.999816 -9.960728 -9.956736 -9.934972 -9.931778 -9.914274 -9.913989 -9.909528 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6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13259 0.85909 0.98139 0.87020 1.08404 1.33116 0.92827 0.24625 0.43621 0.34820 1.13256 0.85913 0.97722 0.87303 1.24562 1.01375 1.10195 0.39528 0.36435 0.26474 1.15951 0.83055 0.86800 0.69099 0.96733 1.14683 0.87218 -0.14135 0.33931 0.30213 1.17447 0.81380 0.76813 0.49689 0.87795 0.92300 0.74160 0.00418 0.08389 0.18774 1.17448 0.81385 0.76629 0.37358 0.91982 0.90469 0.72697 -0.20840 -0.14870 0.20706 1.17447 0.81388 0.76465 0.37097 0.93747 0.88003 0.73623 -0.11050 -0.23535 0.20492 1.17441 0.81394 0.75418 0.59685 0.94677 0.90936 0.75197 0.14029 0.22552 0.23334 1.17443 0.81392 0.75600 0.59859 0.91594 0.93985 0.74626 0.12984 0.23893 0.23065 1.17458 0.81392 0.79371 0.32769 0.86813 0.92568 0.69735 0.03889 -0.00154 0.17774 1.17418 0.81430 0.72437 0.72816 0.94533 0.85893 0.93426 0.23468 0.13934 0.22739 1.17416 0.81427 0.72123 0.74803 0.90771 0.90172 0.93488 0.18128 0.20253 0.22811 1.17459 0.81404 0.79682 0.30787 0.85909 0.71405 0.89529 0.11959 0.16450 0.05999 1.17421 0.81433 0.73092 0.69708 0.91745 0.93850 0.87889 0.19596 0.23448 0.16078 0.51007 0.21758 0.50954 0.22255 0.51063 0.26043 0.50386 0.24314 0.50464 0.25119 0.51014 0.24828 0.50678 0.25854 0.50211 0.21270 0.50692 0.26063 0.50395 0.24480 0.50206 0.24043 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C H H H H H H H H H H H -0.217397 -0.227633 -0.035470 -0.071649 0.470361 0.463229 -0.546617 -0.544409 0.183854 -0.780956 -0.813910 0.094178 -0.742583 0.272343 0.267903 0.228935 0.252996 0.244165 0.241577 0.234684 0.285194 0.232451 0.251243 0.257510 0.00000 6.96851245e-01 3.32711263e-01 1.15101600e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7712 0.8457 2.9256 3.5230 -96.6053 -67.8000 -78.4252 -7.4651 8.3493 0.3794 -15.6618 13.1435 2.5183 -7.4651 8.3493 0.3794 70.3228 4.8218 -0.7945 2.2240 37.2112 36.3029 -1.3066 3.3947 -3.1019 2.5278 -2712.5159 -891.5237 -231.6686 -176.7460 -5.5147 -68.4187 -36.2334 -77.6723 -41.4112 -541.6315 -444.4140 -200.2468 -17.6348 -28.9665 -17.4735 0 -592.0752356 7.217E-9 3.745E-5 -11.6441579,9.7718562,1.8723017,-5.5501412,6.2074804,0.2820621 C01 [X(C10H11N1O2)] 0.6968512 0.3327113 1.151016 @ -0.000053264 -0.000024687 0.000004564 -0.000006923 -0.000001958 -0.000014880 -0.000064706 0.000175008 -0.000004199 -0.000031882 -0.000148945 0.000001211 0.000026648 0.000009899 0.000020047 0.000045101 0.000072127 0.000002991 -0.000034145 -0.000016423 -0.000007500 -0.000022195 -0.000004527 0.000011073 0.000045844 0.000042493 0.000002190 -0.000004604 0.000004488 0.000012300 -0.000032317 -0.000076397 -0.000024938 0.000091571 -0.000073566 0.000012747 -0.000018771 -0.000005389 -0.000015823 0.000004491 0.000010399 0.000005160 -0.000004726 -0.000002182 0.000003766 -0.000001689 -0.000000564 -0.000000601 0.000004641 0.000005927 -0.000010190 0.000013209 -0.000001659 -0.000010566 -0.000008042 0.000012368 0.000002590 0.000015445 0.000016134 0.000003209 0.000015185 0.000019051 0.000012511 0.000005547 -0.000000869 0.000003634 0.000006044 -0.000008520 -0.000001733 0.000009535 -0.000002205 -0.000007564 166.11249999999995 AuxInfo=1/0/N:10,11,13,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24O1O1N2C3C3C3C3C3C3CCC3CHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s2s3;s12;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000156311 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:10,11,13,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24O1O1N2C3C3C3C3C3C3CCC3CHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s2s3;s12;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8708.inp" -scrdir="/scratch/" chk=000156311-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 000156311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 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 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 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 (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| 0.000227 0.000061 0.040127 0.010743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.504348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.5237204621 152 356 152 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:10,11,13,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24O1O1N2C3C3C3C3C3C3CCC3CHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s2s3;s12;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.118279 0.000000 5.482652 2.321541 0.000000 4.173389 3.241122 1.311674 0.000000 3.652837 4.472757 2.391646 1.495255 0.000000 3.656981 3.695839 2.480778 1.498428 2.585256 0.000000 2.406686 5.597097 3.634979 2.476909 1.372011 2.908294 0.000000 2.404046 5.008125 3.688116 2.471251 2.894672 1.372947 2.527779 0.000000 1.277641 5.888332 4.205220 2.895778 2.496104 2.505929 1.478183 1.480632 0.000000 4.934357 4.817904 2.798628 2.575515 1.509403 3.950023 2.527750 4.402308 3.898698 0.000000 4.924258 3.285547 2.982826 2.600557 3.964880 1.511281 4.418902 2.520266 3.901402 5.175737 0.000000 6.624583 1.269921 1.388772 2.524714 3.766416 3.209255 4.965565 4.563072 5.357990 4.086579 3.030854 0.000000 7.599990 2.459410 2.452823 3.584835 4.726603 4.220497 5.936195 5.548311 6.350818 4.878216 3.880139 1.523457 0.000000 2.633486 6.544018 4.543121 3.489862 2.156963 4.001617 1.095486 3.502474 2.195312 2.777050 5.512713 5.908958 6.839772 0.000000 2.623306 5.662170 4.620427 3.485629 3.988317 2.155442 3.500344 1.096059 2.194499 5.496871 2.757881 5.322161 6.255852 4.375050 0.000000 4.944819 5.880823 3.887929 3.508864 2.164971 4.747926 2.646587 4.942142 4.123237 1.102080 6.085324 5.186674 5.957606 2.433555 6.007008 0.000000 5.613751 4.340722 2.749531 2.844635 2.163119 4.260946 3.266117 4.878847 4.539711 1.104923 5.325271 3.834446 4.768016 3.567334 5.956918 1.797128 0.000000 5.596809 4.877717 2.776332 2.874671 2.166087 4.291084 3.250252 4.893765 4.533081 1.105150 5.370827 3.947023 4.398515 3.536591 5.975313 1.795804 1.765845 0.000000 4.910058 4.270287 4.061993 3.522959 4.746285 2.161714 4.938945 2.626393 4.106339 6.073871 1.101821 4.110841 4.866055 6.002031 2.398873 6.907206 6.287945 6.315950 0.000000 5.622919 3.257626 2.941013 2.893335 4.311305 2.178182 4.927890 3.273715 4.564719 5.364980 1.106900 2.749898 3.172288 6.009450 3.558495 6.336455 5.559611 5.331211 1.785291 0.000000 5.581981 2.581094 3.018593 2.917729 4.316288 2.170264 4.912074 3.236661 4.532364 5.379376 1.104964 2.756987 3.820779 5.989800 3.502981 6.332410 5.299765 5.643829 1.792579 1.774531 0.000000 7.232446 3.331071 2.611177 3.495951 4.546079 4.063856 5.655341 5.282104 6.030523 4.782645 3.853259 2.192508 1.103268 6.536616 5.976780 5.808909 4.921600 4.179801 4.765553 3.008124 4.101935 0.000000 8.288072 2.647034 3.336959 4.385629 5.658180 4.747426 6.809236 6.088737 7.062666 5.921653 4.056161 2.152168 1.101808 7.766507 6.656136 7.011591 5.765517 5.490198 4.919265 3.260721 3.881471 1.810800 0.000000 8.286282 2.945278 2.936071 4.188031 5.103546 5.073464 6.404894 6.379425 7.023186 4.921692 4.897176 2.156836 1.105538 7.206199 7.172028 5.956677 4.699576 4.324313 5.919115 4.254025 4.769672 1.785719 1.785461 0.000000 C10H11NO2 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 0 166.11249999999995 AuxInfo=1/0/N:10,11,13,7,8,5,6,12,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1,13.1/rA:24O1O1N2C3C3C3C3C3C3CCC3CHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s5;s6;s2s3;s12;s7;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4066177 0.5208881 0.4107448 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= 5050 NPrTT= 25957 LenC2= 4744 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.760360271273 -591.734380869115 0.025979402158 -591.425034555418 0.309346313697 -591.716887049252 -0.291852493834 -592.019306803594 -0.302419754342 -592.048942721838 -0.029635918244 -592.071965434339 -0.023022712500 -592.074228080509 -0.002262646170 -592.075124031860 -0.000895951351 -592.075180257585 -0.000056225725 -592.075185868218 -0.000005610633 -592.075187704551 -0.000001836333 -592.075297370734 -0.000109666183 -592.075297078960 0.000000291774 -592.075297394267 -0.000000315307 -592.075297557683 -0.000000163416 -592.075297591764 -0.000000034081 -592.075297595456 -0.000000003692 -592.075297595625 -0.000000000169 -592.075297595665 -0.000000000040 -592.075297595676 -0.000000000011 -592.075297596 21 5.892240232541e+02 -2.871115279302e+03 9.442922379898e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.58D-15 1.33D-09 XBig12= 1.43D+03 2.55D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 7.35D+02 5.43D+00. 72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 4.83D+00 2.20D-01. 72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 2.45D-03 6.53D-03. 49 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 3.78D-07 5.21D-05. 7 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 7.74D-11 1.64D-06. 1 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 1.17D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.533 -7.019 113.591 -3.487 -2.225 72.206 650.208 -65.960 192.708 -39.936 -12.833 133.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT978.200S 2017-08-31T14:03:05.000+02:00 -18.76756 -18.75779 -14.04215 -10.02520 -10.00360 -9.99982 -9.96074 -9.95675 -9.93498 -9.93179 -9.91428 -9.91399 -9.90953 -0.96609 -0.95445 -0.88067 -0.78944 -0.74822 -0.70440 -0.67719 -0.64733 -0.64152 -0.57450 -0.54784 -0.52089 -0.47412 -0.44615 -0.42088 -0.41409 -0.40867 -0.40444 -0.39547 -0.39430 -0.38818 -0.37618 -0.36638 -0.36326 -0.35900 -0.34775 -0.34444 -0.33128 -0.31980 -0.25867 -0.25521 -0.24619 -0.21686 -0.21445 -0.15769 -0.05883 -0.05617 -0.03679 0.06367 0.07172 0.08732 0.08991 0.10247 0.11517 0.11964 0.12200 0.13492 0.14211 0.14761 0.15239 0.15994 0.16288 0.17216 0.17745 0.18065 0.20256 0.21666 0.22504 0.23187 0.23540 0.23835 0.24702 0.27214 0.27251 0.29214 0.29522 0.31011 0.31484 0.32719 0.32980 0.34322 0.35298 0.35589 0.36406 0.37469 0.39377 0.40067 0.41983 0.42302 0.43023 0.43639 0.44449 0.45189 0.46764 0.48329 0.52383 0.53375 0.56296 0.56674 0.59371 0.62290 0.62791 0.63756 0.68905 0.72593 0.74243 0.74390 0.75913 0.76300 0.78224 0.83351 0.83974 0.87029 0.87953 0.90477 0.90807 0.96665 0.98956 1.00535 1.03081 1.03479 1.05812 1.06882 1.08377 1.08495 1.11719 1.16248 1.17125 1.20015 1.26084 1.29649 1.31018 1.36024 1.41469 1.66004 1.68771 22.27046 22.41135 22.50872 22.54178 22.58107 22.60243 22.61257 22.63019 22.68431 22.73552 31.51263 41.53241 41.53966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C H H H H H H H H H H H -0.217387 -0.227566 -0.035463 -0.071518 0.470209 0.463185 -0.546561 -0.544408 0.183791 -0.780953 -0.813914 0.094024 -0.742551 0.272354 0.267912 0.228934 0.253020 0.244173 0.241584 0.234710 0.285218 0.232470 0.251234 0.257503 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.217387 -0.227566 -0.035463 -0.071518 0.470209 0.463185 -0.274207 -0.276495 0.183791 -0.054826 -0.052403 0.094024 -0.001344 0.00000 -8.14733873e-01 3.65274718e-01 -1.05991476e+00 2.15533265e+02 -7.01942107e+00 1.13591231e+02 -3.48741210e+00 -2.22517450e+00 7.22058327e+01 -0.0006 -0.0002 0.0006 2.8763 7.1626 9.6399 40.3908 68.9862 77.3500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3473 68.9784 77.3487 107.6169 116.4274 134.7824 161.6733 199.1198 231.7859 250.7085 295.4321 313.0711 335.0949 390.5040 451.6807 471.7339 481.4469 547.7587 555.5208 582.8910 604.5154 638.4273 675.6915 769.7940 864.5165 882.9128 910.2336 921.0576 939.4535 980.7271 1028.5545 1031.5008 1035.3531 1046.6355 1052.2475 1188.7790 1210.4766 1221.5298 1298.3737 1316.0888 1371.2025 1373.7981 1400.5289 1405.0903 1446.9628 1450.2714 1451.1834 1458.7629 1460.8943 1467.4192 1537.5182 1542.0474 1607.1849 1622.6675 1657.8539 2981.2718 2991.3618 2995.6944 3060.8616 3070.9815 3088.0452 3102.1550 3105.4410 3120.9573 3147.4430 3152.1592 4.7994 1.3053 2.0267 5.5978 5.8428 1.2464 2.9256 2.2207 1.2159 3.3321 3.0150 3.9104 4.8381 6.0448 4.1930 4.7353 3.8909 3.5083 4.4462 4.4201 4.2013 3.4744 4.3038 4.2899 1.2893 3.6989 3.8488 1.6263 3.6732 1.6863 1.5597 1.6753 1.6310 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