Gaussian 09 GINC-KIMIK2157 CBGUSER 000110451 EM64L-G09RevD.01 9-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 198.11129999999991 0 1 AuxInfo=1/0/N:15,12,10,13,6,8,9,14,7,11,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26OO1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s1s6;s7;s7;s5s9;s10;s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16424.inp" -scrdir="/scratch/" chk=000110451.chk nprocshared=12 mem=21GB #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 000110451 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 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 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 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 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 3 4 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 15 8 14 5 5 14 11 7 8 16 17 9 10 18 19 11 20 12 21 13 13 22 23 15 24 25 26 1.4218 1.3674 1.2549 1.255 1.2237 1.4199 1.4915 1.5317 1.0979 1.0971 1.3949 1.395 1.0962 1.0968 1.395 1.0876 1.3948 1.0867 1.3949 1.3948 1.0861 1.087 1.4986 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 2 2 3 7 7 7 8 8 16 6 6 9 1 1 1 6 6 18 7 7 11 7 7 12 5 5 9 10 10 13 11 11 12 1 1 4 14 14 14 24 24 25 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 3 11 11 8 16 17 16 17 17 9 10 10 6 18 19 18 19 19 11 20 20 12 21 21 9 13 13 13 22 22 12 23 23 4 15 15 24 25 26 25 26 26 115.797 122.0101 118.9969 118.993 112.9609 109.0466 109.9211 109.2911 109.3918 105.9886 120.0168 119.9806 120.0025 109.5617 109.3877 109.5076 109.1454 110.2369 108.9836 119.9906 118.7833 121.2261 120.0054 120.7005 119.294 120.0224 119.9773 120.0003 119.9933 119.9769 120.0298 120.0078 122.0356 117.9566 126.0621 109.8851 124.0528 109.792 109.7969 109.3859 110.6314 108.5773 108.6258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 2 2 3 3 8 8 16 16 17 17 7 7 7 16 16 16 17 17 17 6 6 10 10 6 6 9 9 7 7 20 20 7 7 21 21 5 5 9 9 10 10 22 22 1 1 1 4 4 4 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 8 8 8 14 14 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 6 18 19 4 15 9 13 9 13 9 10 9 10 9 10 1 18 19 1 18 19 1 18 19 11 20 11 20 12 21 12 21 5 13 5 13 13 22 13 22 12 23 12 23 11 23 11 23 24 25 26 24 25 26 179.9978 -60.3967 58.9784 -0.0007 179.9768 179.941 -0.0096 -0.0733 179.9761 90.0027 -90.0746 -31.7222 148.2005 -147.5116 32.4112 -61.481 178.7649 59.0962 60.106 -59.6481 -179.3168 175.738 55.9839 -63.6848 179.928 -0.0314 0.0053 -179.9541 -179.927 0.1793 -0.0043 -179.898 -179.9588 -0.0082 -0.0004 179.9502 0.0061 -179.9693 179.9013 -0.0741 179.9607 -0.0494 0.0101 -180.0 -0.009 -179.9993 179.9664 -0.0239 60.3807 -61.4583 179.4301 -119.6413 118.5197 -0.5919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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= 6328 NPrTT= 32733 LenC2= 5755 LenP2D= 19367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.79D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00178 0.00453 0.00718 0.00782 0.01744 0.01959 0.02112 0.02154 0.02158 0.02162 0.02168 0.02232 0.02302 0.02834 0.04402 0.04643 0.04977 0.05613 0.06088 0.06916 0.07280 0.09381 0.09486 0.11300 0.13026 0.13411 0.13933 0.15850 0.15955 0.16020 0.16058 0.16259 0.16641 0.19946 0.20823 0.21913 0.22666 0.23632 0.23933 0.25039 0.25159 0.25524 0.26121 0.28560 0.29231 0.32285 0.33221 0.33649 0.33989 0.34027 0.34312 0.34384 0.34461 0.34635 0.35036 0.35177 0.35273 0.35440 0.36688 0.39855 0.42221 0.42468 0.43267 0.46218 0.46511 0.46579 0.48989 0.52212 0.67885 0.81574 0.92082 RFO step: Lambda=-1.75503216D-07. 1 2 3 0.00154174 0.00000178 0.00000000 0.00000108 0.00000005 0.00000005 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 A42 A43 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 2.80998 2.66841 2.43758 2.44592 2.36114 2.80490 2.87258 2.92101 2.08984 2.09130 2.67380 2.68238 2.08522 2.08675 2.66271 2.06519 2.67400 2.07208 2.66770 2.66297 2.06866 2.06529 2.85496 2.09138 2.08197 2.07847 2.05266 2.16070 2.06290 2.05952 1.97198 1.92708 1.92673 1.88771 1.87606 1.87064 2.09419 2.12050 2.06813 1.90142 1.85157 1.90047 1.92847 1.95829 1.92023 2.08470 2.11146 2.08702 2.11567 2.08229 2.08522 2.06779 2.07610 2.13921 2.10234 2.09233 2.08850 2.05600 2.09246 2.13469 2.14806 1.92053 2.21444 1.91022 1.93469 1.91455 1.87870 1.89703 1.92789 2.10219 -2.10474 -0.03867 0.07908 -3.04454 2.99585 -0.15886 -0.15728 2.97120 1.28982 -1.82215 -0.82673 2.34448 -2.89204 0.27918 -1.14771 3.10793 0.95799 0.99097 -1.03658 3.09667 3.00545 0.97790 -1.17203 -3.09309 0.04356 0.01977 -3.12677 3.11147 -0.02948 -0.00093 3.14131 3.09890 -0.02908 -0.03782 3.11739 -0.00990 3.13765 3.13105 -0.00459 -3.10985 0.02390 0.01807 -3.13137 0.00155 -3.13200 3.13719 0.00365 1.36762 -0.70201 -2.83568 -1.75515 2.45841 0.32474 0.00004 0.00011 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00004 0.00020 0.00001 0.00000 0.00000 -0.00008 0.00001 0.00003 0.00004 0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00001 0.00007 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00018 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00005 -0.00009 0.00011 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00008 -0.00004 -0.00004 -0.00009 0.00007 0.00000 -0.00002 -0.00009 0.00012 -0.00138 -0.00148 -0.00150 0.00020 0.00045 -0.00010 -0.00010 -0.00012 -0.00012 -0.00052 -0.00056 -0.00055 -0.00059 -0.00055 -0.00059 0.00006 0.00011 0.00008 0.00007 0.00012 0.00009 0.00007 0.00012 0.00009 -0.00003 0.00004 0.00000 0.00008 0.00006 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00010 -0.00010 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00143 0.00146 0.00127 0.00169 0.00172 0.00153 0.00006 0.00015 -0.00004 0.00000 -0.00005 -0.00010 -0.00006 0.00004 0.00000 -0.00004 -0.00007 0.00002 -0.00005 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00001 -0.00011 0.00041 0.00002 -0.00001 -0.00001 -0.00030 0.00002 0.00012 0.00026 -0.00008 0.00000 -0.00015 0.00012 0.00003 0.00009 -0.00008 -0.00019 -0.00018 0.00020 0.00015 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00011 -0.00013 0.00002 -0.00002 -0.00009 0.00014 -0.00037 0.00002 0.00032 -0.00036 -0.00057 -0.00054 -0.00065 -0.00050 -0.00056 -0.00047 -0.00035 -0.00026 0.00158 0.00143 0.00144 0.00129 0.00136 0.00121 0.00040 0.00055 0.00035 0.00041 0.00056 0.00036 0.00050 0.00064 0.00044 -0.00044 -0.00003 -0.00030 0.00011 0.00024 -0.00003 0.00009 -0.00017 0.00038 0.00028 -0.00003 -0.00012 0.00014 -0.00018 0.00040 0.00009 -0.00015 -0.00009 -0.00005 0.00000 -0.00016 -0.00021 0.00016 0.00010 -0.00277 -0.00224 -0.00268 -0.00261 -0.00209 -0.00252 0.00007 0.00022 -0.00005 0.00001 -0.00005 -0.00010 -0.00007 0.00004 0.00000 -0.00004 -0.00007 0.00003 -0.00004 0.00004 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00011 -0.00003 -0.00012 0.00059 0.00001 0.00000 -0.00001 -0.00032 0.00002 0.00013 0.00029 -0.00010 -0.00001 -0.00017 0.00016 0.00002 0.00011 -0.00009 -0.00024 -0.00027 0.00031 0.00016 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00018 -0.00017 -0.00002 -0.00010 -0.00002 0.00014 -0.00039 -0.00008 0.00044 -0.00174 -0.00206 -0.00204 -0.00045 -0.00005 -0.00066 -0.00057 -0.00047 -0.00037 0.00106 0.00087 0.00089 0.00070 0.00081 0.00062 0.00046 0.00066 0.00043 0.00047 0.00067 0.00045 0.00056 0.00076 0.00053 -0.00048 0.00001 -0.00029 0.00019 0.00030 0.00001 0.00012 -0.00018 0.00035 0.00026 -0.00012 -0.00022 0.00011 -0.00022 0.00040 0.00008 -0.00013 -0.00008 -0.00003 0.00002 -0.00015 -0.00020 0.00017 0.00012 -0.00134 -0.00078 -0.00141 -0.00092 -0.00036 -0.00099 2.81005 2.66863 2.43753 2.44593 2.36109 2.80480 2.87250 2.92106 2.08984 2.09126 2.67373 2.68241 2.08518 2.08679 2.66272 2.06515 2.67398 2.07206 2.66767 2.66298 2.06865 2.06529 2.85494 2.09150 2.08194 2.07835 2.05325 2.16072 2.06290 2.05951 1.97166 1.92710 1.92686 1.88800 1.87596 1.87064 2.09402 2.12066 2.06814 1.90152 1.85148 1.90023 1.92820 1.95860 1.92039 2.08470 2.11143 2.08705 2.11566 2.08229 2.08524 2.06777 2.07611 2.13922 2.10234 2.09235 2.08849 2.05600 2.09250 2.13466 2.14824 1.92036 2.21442 1.91012 1.93467 1.91469 1.87831 1.89695 1.92833 2.10045 -2.10680 -0.04071 0.07863 -3.04459 2.99519 -0.15942 -0.15775 2.97082 1.29087 -1.82129 -0.82584 2.34519 -2.89123 0.27980 -1.14725 3.10859 0.95842 0.99145 -1.03590 3.09712 3.00601 0.97867 -1.17150 -3.09357 0.04357 0.01947 -3.12658 3.11177 -0.02947 -0.00081 3.14113 3.09925 -0.02882 -0.03795 3.11717 -0.00980 3.13743 3.13145 -0.00451 -3.10998 0.02382 0.01803 -3.13136 0.00140 -3.13220 3.13737 0.00377 1.36628 -0.70279 -2.83709 -1.75606 2.45805 0.32374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000028 0.006621 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.268984e-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 3 4 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 15 8 14 5 5 14 11 7 8 16 17 9 10 18 19 11 20 12 21 13 13 22 23 15 24 25 26 1.487 1.4121 1.2899 1.2943 1.2495 1.4843 1.5201 1.5457 1.1059 1.1067 1.4149 1.4195 1.1035 1.1043 1.409 1.0928 1.415 1.0965 1.4117 1.4092 1.0947 1.0929 1.5108 1.1067 1.1017 1.0999 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 2 2 3 7 7 7 8 8 16 6 6 9 1 1 1 6 6 18 7 7 11 7 7 12 5 5 9 10 10 13 11 11 12 1 1 4 14 14 14 24 24 25 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 3 11 11 8 16 17 16 17 17 9 10 10 6 18 19 18 19 19 11 20 20 12 21 21 9 13 13 13 22 22 12 23 23 4 15 15 24 25 26 25 26 26 117.6086 123.7992 118.1954 118.0018 112.9862 110.4135 110.3933 108.1576 107.4904 107.18 119.9882 121.4957 118.495 108.9433 106.087 108.8889 110.4931 112.2019 110.0211 119.4445 120.9778 119.5772 121.2191 119.3064 119.4745 118.4758 118.9518 122.5679 120.4551 119.8817 119.6624 117.8003 119.8891 122.3089 123.0747 110.0383 126.8779 109.4476 110.8497 109.6956 107.6418 108.6918 110.4599 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 14 14 8 8 2 2 3 3 8 8 16 16 17 17 7 7 7 16 16 16 17 17 17 6 6 10 10 6 6 9 9 7 7 20 20 7 7 21 21 5 5 9 9 10 10 22 22 1 1 1 4 4 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 8 8 8 14 14 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 6 18 19 4 15 9 13 9 13 9 10 9 10 9 10 1 18 19 1 18 19 1 18 19 11 20 11 20 12 21 12 21 5 13 5 13 13 22 13 22 12 23 12 23 11 23 11 23 24 25 26 24 25 120.4465 -120.5929 -2.2156 4.531 -174.4395 171.6496 -9.1017 -9.0115 170.2372 73.901 -104.4018 -47.3683 134.329 -165.7015 15.9957 -65.7589 178.0712 54.8889 56.7785 -59.3914 177.4263 172.1996 56.0297 -67.1525 -177.2209 2.4961 1.1325 -179.1506 178.2742 -1.689 -0.0531 179.9836 177.5539 -1.666 -2.167 178.6131 -0.5675 179.774 179.3957 -0.2629 -178.1812 1.3692 1.0352 -179.4145 0.0886 -179.4501 179.7479 0.2092 78.359 -40.222 -162.4724 -100.5625 140.8565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:15,12,10,13,6,8,9,14,7,11,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26OO1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s1s6;s7;s7;s5s9;s10;s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.240676 0.000000 4.963224 2.195233 0.000000 2.310248 8.209228 7.072762 0.000000 5.114056 1.254852 1.254953 7.186733 0.000000 2.413722 6.051831 5.065278 4.230990 4.938043 0.000000 2.937683 4.721658 4.122463 4.923132 3.714326 1.491486 0.000000 1.421840 6.754044 5.689125 2.722124 5.645385 1.531687 2.520509 0.000000 3.175680 3.570205 2.728310 5.380604 2.438012 2.500383 1.394926 3.348795 0.000000 3.972081 4.941023 4.941644 5.606666 4.209593 2.499952 1.394954 3.348978 2.416138 0.000000 4.322861 2.306086 2.306125 6.392289 1.419851 3.782107 2.416006 4.575823 1.394970 2.789743 0.000000 4.937562 4.121487 4.721765 6.583684 3.713984 3.781815 2.416094 4.575940 2.790002 1.394835 2.416102 0.000000 5.082708 2.727390 3.569856 6.932386 2.437421 4.281189 2.789704 5.079355 2.416124 2.415846 1.394926 1.394839 0.000000 1.367447 7.156565 5.902434 1.223656 6.102857 3.681364 4.212282 2.363005 4.419519 5.085108 5.425458 5.980099 6.127803 0.000000 2.347309 6.959727 5.581051 2.407676 5.971888 4.744967 5.020833 3.669152 4.817220 5.976537 5.631388 6.650248 6.497884 1.498624 0.000000 2.665350 6.127081 4.824524 4.641610 4.935963 1.097937 2.121034 2.159325 2.625586 3.339924 3.993147 4.495149 4.753994 3.957686 4.834953 0.000000 3.355206 6.794903 5.974957 4.833359 5.747626 1.097054 2.131450 2.159960 3.345708 2.642952 4.504027 4.009684 4.767296 4.503402 5.701414 1.752867 0.000000 2.063543 7.756663 6.542819 2.701747 6.608808 2.156197 3.452280 1.096242 4.284841 4.272161 5.579820 5.570049 6.120962 2.644931 4.014491 2.478314 2.455898 0.000000 2.065483 6.963515 6.201852 2.684377 5.969215 2.170562 2.776325 1.096832 3.772258 3.156952 4.796804 4.329639 5.026606 2.636727 4.011069 3.071805 2.522476 1.785232 0.000000 2.938877 3.933628 2.446274 5.234873 2.685950 2.686118 2.142384 3.391619 1.087638 3.393440 2.168411 3.877462 3.409894 4.161283 4.378723 2.410660 3.654477 4.178254 4.067269 0.000000 4.351550 6.002899 6.008465 5.662770 5.296239 2.718693 2.162116 3.422938 3.405600 1.086713 3.876397 2.147051 3.395870 5.363299 6.448492 3.686462 2.466186 4.188831 3.025295 4.294088 0.000000 5.843766 4.780212 5.682283 7.290444 4.589275 4.652204 3.400131 5.378675 3.876067 2.153816 3.400485 1.086065 2.154383 6.803184 7.524157 5.440258 4.710163 6.337210 4.970748 4.963510 2.469216 0.000000 6.069238 2.460221 3.946154 7.847589 2.698630 5.367606 3.876179 6.130578 3.414439 3.386699 2.176210 2.132750 1.086970 7.040960 7.297878 5.824877 5.826871 7.185002 6.020584 4.329541 4.271688 2.448015 0.000000 2.617378 6.109614 4.919486 3.104676 5.224470 4.848574 4.789905 3.962616 4.407625 5.649597 4.988540 6.113634 5.818966 2.132974 1.092932 5.018556 5.859339 4.555066 4.189941 4.078654 6.239818 6.969160 6.520936 0.000000 2.625700 7.037925 5.382908 3.098914 5.982775 4.858655 5.234886 3.968529 4.885312 6.362369 5.779668 7.072322 6.817618 2.132966 1.092840 4.698009 5.844288 4.188908 4.557390 4.223503 6.896439 8.025146 7.641014 1.797361 0.000000 3.284071 7.876033 6.567631 2.546937 6.951587 5.696713 6.020352 4.479619 5.876664 6.891411 6.638698 7.551723 7.437673 2.128424 1.093714 5.831775 6.592717 4.697752 4.686521 5.469681 7.289245 8.365876 8.195416 1.775487 1.775952 0.000000 0.8918359 0.3405903 0.2756433 -10.03569 -9.97398 -9.96876 -9.94004 -9.93635 -9.93429 -9.93397 -9.93320 -9.92444 -9.90406 -1.14517 -1.04237 -0.97434 -0.96096 -0.83485 -0.77467 -0.74430 -0.71271 -0.67902 -0.65677 -0.61319 -0.57151 -0.54757 -0.51954 -0.49934 -0.49122 -0.47057 -0.46406 -0.46063 -0.44923 -0.42971 -0.42487 -0.42126 -0.40970 -0.38539 -0.38323 -0.36718 -0.35985 -0.35012 -0.34871 -0.34079 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41.46407 41.49826 41.51505 41.58049 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 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 -18.81844 -18.79450 -18.79443 -18.76771 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-0.06862 0.21091 0.17210 0.19549 -0.09654 -0.15166 -1.49230 0.22198 -0.33459 -0.00081 -0.29805 -0.56979 0.14814 0.36400 0.21641 -0.16478 -0.12008 1.71580 1.09430 -0.70087 0.25052 0.48450 0.33366 -0.34071 0.30928 -0.34408 -0.23539 -0.15830 -0.16761 -0.03024 -0.26807 0.06338 -0.02403 -0.01208 -0.06938 -0.01119 0.00237 0.00246 -0.13355 0.03586 -0.00213 0.01649 -0.01346 -0.00398 0.00187 -0.01197 -0.03593 -0.00122 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85935 0.94858 0.86805 1.17994 1.06108 1.22090 0.34893 0.20442 0.40159 1.13267 0.85889 0.98528 0.92099 0.94057 1.31986 1.06033 0.22889 0.42693 0.32615 1.13267 0.85889 0.98540 0.91941 1.21798 1.10081 1.00247 0.38139 0.30724 0.29390 1.13249 0.85919 0.97623 0.84157 1.08114 1.26348 1.05130 0.28210 0.37157 0.36557 1.15952 0.83050 0.89795 0.58581 0.98249 1.01666 0.97266 0.14962 0.18273 0.19844 1.17418 0.81413 0.72144 0.69730 0.86505 0.94054 0.90932 0.06984 0.23630 0.16898 1.17435 0.81394 0.75992 0.34974 0.87781 0.90244 0.83014 -0.05975 -0.21659 0.01477 1.17432 0.81422 0.74848 0.58356 0.94254 0.71297 0.96668 0.11810 0.01160 0.18272 1.17434 0.81391 0.75497 0.56566 0.87162 0.92500 0.83998 0.14532 0.20096 0.22408 1.17438 0.81397 0.75659 0.55120 0.88384 0.91891 0.82322 0.15336 0.19381 0.16281 1.17428 0.81392 0.76956 0.30245 0.90064 0.82303 0.90277 -0.04906 -0.04307 0.03258 1.17437 0.81409 0.75671 0.51178 0.88008 0.90981 0.83775 0.04038 0.07551 0.18692 1.17435 0.81402 0.75504 0.56193 0.91066 0.89397 0.82828 0.18021 0.09334 0.17418 1.17459 0.81404 0.81254 0.18955 0.79866 0.92281 0.74556 0.09394 0.03833 0.13252 1.17413 0.81430 0.72842 0.70432 0.95658 0.86345 0.94557 0.21711 0.14533 0.21227 0.51427 0.25300 0.51386 0.26398 0.51733 0.24288 0.51646 0.24859 0.50983 0.19006 0.51950 0.22946 0.51831 0.23847 0.51083 0.19879 0.50727 0.24276 0.50757 0.24470 0.50817 0.24552 -1.3584 -4.2077 0.4503 4.4444 -109.1284 -82.7424 -84.5937 -13.6499 -8.5237 -1.3528 -16.9736 9.4124 7.5611 -13.6499 -8.5237 -1.3528 57.5567 -28.5436 1.9532 -35.1026 -23.5920 22.4056 7.5571 -3.6837 -14.1304 11.2844 -3970.8093 -1231.8555 -367.3231 -156.5065 -109.0647 -54.5084 6.0308 -2.4032 6.4646 -773.7885 -615.9349 -262.0805 10.6926 -19.5141 -6.4793 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 0 198.11129999999991 AuxInfo=1/0/N:15,12,10,13,6,8,9,14,7,11,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26OO1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s1s6;s7;s7;s5s9;s10;s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.164088 0.000000 4.509665 2.279614 0.000000 2.341103 6.208800 5.026559 0.000000 4.913829 1.289911 1.294323 5.192710 0.000000 2.468342 6.168069 5.126242 3.927976 5.026355 0.000000 3.032404 4.818252 4.181584 3.916660 3.787043 1.520102 0.000000 1.486977 6.727401 5.428828 2.797713 5.533106 1.545734 2.556392 0.000000 3.045256 3.641583 2.771757 3.928775 2.486534 2.542192 1.414915 3.251737 0.000000 4.256539 5.017637 4.999480 4.591290 4.268800 2.565168 1.419454 3.543519 2.435813 0.000000 4.252210 2.382478 2.383767 4.586262 1.484289 3.832498 2.438748 4.510639 1.409044 2.784950 0.000000 5.205043 4.192055 4.792930 5.191219 3.774488 3.868457 2.469666 4.748052 2.828104 1.415019 2.415419 0.000000 5.221133 2.785205 3.649216 5.202972 2.494911 4.384671 2.865026 5.163389 2.473813 2.451419 1.411686 1.409180 0.000000 1.412061 5.890754 4.331391 1.249462 4.743415 3.541683 3.658257 2.480150 3.427771 4.665547 4.281220 5.342901 5.193750 0.000000 2.395479 5.680146 3.818446 2.471683 4.579373 4.645879 4.615676 3.785733 3.944839 5.716819 4.597307 6.196264 5.721120 1.510778 0.000000 2.663533 6.333204 5.071124 4.599146 5.147209 1.105894 2.169424 2.162802 2.771912 3.361700 4.135612 4.563081 4.892592 3.940292 4.783080 0.000000 3.407099 6.974909 6.137930 4.641948 5.912048 1.106670 2.169753 2.154589 3.445139 2.671215 4.602723 4.079844 4.889562 4.446625 5.662911 1.780650 0.000000 2.082794 7.767104 6.347267 3.515028 6.546915 2.191157 3.506697 1.103452 4.243637 4.454459 5.557511 5.740234 6.224222 3.166799 4.377331 2.499957 2.468177 0.000000 2.119822 6.831166 5.770144 2.291569 5.729213 2.213292 2.809642 1.104261 3.598594 3.429703 4.641421 4.542017 5.072743 2.507760 3.994527 3.101809 2.567329 1.808686 0.000000 2.616587 3.953495 2.429083 3.931135 2.680013 2.763815 2.188166 3.235458 1.092849 3.437819 2.167919 3.920500 3.451793 3.113448 3.332137 2.654762 3.812551 4.101451 3.810767 0.000000 4.733956 6.090606 6.071772 5.031957 5.365144 2.771451 2.177345 3.710407 3.429540 1.096495 3.881400 2.175185 3.439236 5.231573 6.440590 3.651554 2.428868 4.448084 3.487836 4.348525 0.000000 6.184819 4.860678 5.766090 5.974932 4.661034 4.741931 3.456572 5.604587 3.922731 2.178089 3.412986 1.094685 2.170475 6.272184 7.179881 5.489192 4.764480 6.553111 5.276728 5.015160 2.499927 0.000000 6.191108 2.452544 3.974797 5.979350 2.697907 5.476982 3.957519 6.214289 3.453734 3.455641 2.173699 2.196941 1.092905 6.025893 6.413977 5.962338 5.968539 7.287637 6.070872 4.336322 4.359624 2.535220 0.000000 2.806134 4.669902 2.736892 3.063064 3.586263 4.661363 4.341182 4.147943 3.380297 5.427893 3.830758 5.726932 5.047616 2.149565 1.106712 4.731381 5.736650 4.887750 4.419519 2.730647 6.288134 6.738276 5.661384 0.000000 2.535874 6.392578 4.321826 3.269875 5.242075 4.885293 5.112439 4.004243 4.476769 6.348471 5.294655 6.957250 6.512019 2.163584 1.101733 4.807559 5.898481 4.364440 4.432520 3.669692 7.029092 7.980470 7.253884 1.782606 0.000000 3.323653 6.093837 4.410387 2.652002 5.134311 5.578101 5.472294 4.604270 4.808921 6.439828 5.268809 6.802715 6.285949 2.147609 1.099877 5.815299 6.549418 5.174254 4.610957 4.306203 7.148533 7.718568 6.869117 1.792971 1.808507 0.000000 0.7554303 0.4729768 0.3411738 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= 169 169 169 169 169 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 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 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= 6328 NPrTT= 32733 LenC2= 5873 LenP2D= 19888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.67D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.893613947870 -741.903292787740 -0.009678839870 -739.493556457910 2.409736329830 -742.066916850931 -2.573360393022 -742.205938761469 -0.139021910537 -741.921967235323 0.283971526146 -742.264025656136 -0.342058420813 -742.296576624684 -0.032550968548 -742.305972649956 -0.009396025272 -742.308924345579 -0.002951695623 -742.309025775884 -0.000101430305 -742.309031981887 -0.000006206003 -742.308993415481 0.000038566406 -742.308970404231 0.000023011250 -742.308996350680 -0.000025946449 -742.308997159992 -0.000000809311 -742.308997851168 -0.000000691176 -742.308997883876 -0.000000032708 -742.308997897520 -0.000000013644 -742.308997898032 -0.000000000512 -742.308997898062 -0.000000000030 -742.308997898080 -0.000000000018 -742.308997898 22 7.400289418485e+02 -3.653053221079e+03 1.212097847598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113384103. IVT= 110450 IEndB= 110450 NGot= 2818572288 MDV= 2707776958 LenX= 2707776958 LenY= 2707746933 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.34427677e-01 -1.65542465e+00 1.77167229e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.016211203 0.014919443 0.006615739 0.042709823 0.001887658 -0.028824514 -0.024578969 0.031204544 0.033118294 -0.028600304 -0.031091640 -0.009863260 0.001730904 0.002750489 0.000222727 -0.004595827 0.004229735 0.008179794 -0.004364496 -0.001825074 0.004653749 0.001785534 -0.033239871 0.009501982 -0.006150181 0.007811389 0.008818636 0.000685519 -0.008803213 -0.006097782 -0.013901302 -0.024234262 -0.003357149 0.002477041 -0.003873799 -0.004635629 0.015551414 -0.005812850 -0.013895469 0.008822612 0.039101077 -0.002530663 -0.004452206 0.004328008 -0.003583932 -0.002839241 0.003280776 0.004641309 -0.004128987 -0.005466445 -0.000977561 -0.006969006 -0.003065906 0.000939409 -0.002642910 -0.004061705 -0.004957601 0.001385722 0.005054999 0.001196567 -0.004130014 -0.005487127 0.000786704 0.003076860 -0.003404851 -0.003638128 0.004275864 0.006246350 0.000398174 0.007380152 0.003812464 0.000501404 0.004832193 0.004751405 0.004830941 -0.003571398 0.000988407 -0.002043741 0.042709823 0.012851597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.325454777262 -742.326066827473 -0.000612050211 -742.326067125014 -0.000000297541 -742.326062546120 0.000004578894 -742.326068058769 -0.000005512648 -742.326071091447 -0.000003032678 -742.325980354635 0.000090736812 -742.325980495413 -0.000000140778 -742.325980423288 0.000000072124 -742.325980525442 -0.000000102154 -742.325980534298 -0.000000008856 -742.325980535580 -0.000000001281 -742.325980535806 -0.000000000226 -742.325980535813 -0.000000000007 -742.325980535834 -0.000000000022 -742.325980536 15 7.389478159394e+02 -3.691319718275e+03 1.232108646282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113384103. IVT= 110450 IEndB= 110450 NGot= 2818572288 MDV= 2707776958 LenX= 2707776958 LenY= 2707746933 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= 14878 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 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 -18.810021 -18.805238 -18.804564 -18.766027 -14.214988 -10.036090 -9.979755 -9.967733 -9.947879 -9.941378 -9.939530 -9.938634 -9.937703 -9.929639 -9.906772 -1.113332 -1.009752 -0.957835 -0.935775 -0.822945 -0.758900 -0.732394 -0.704445 -0.673814 -0.647577 -0.606547 -0.567641 -0.538574 -0.513897 -0.498210 -0.472676 -0.463413 -0.459923 -0.451046 -0.439968 -0.429251 -0.422755 -0.408877 -0.402183 -0.388913 -0.375313 -0.365766 -0.357607 -0.348474 -0.344019 -0.336139 -0.323972 -0.302787 -0.273664 -0.267036 -0.261836 -0.258806 -0.250528 -0.242045 -0.234236 -0.142333 -0.068497 -0.053399 -0.048830 0.040240 0.055981 0.066529 0.086730 0.092372 0.098004 0.104965 0.118541 0.122114 0.128492 0.130722 0.141948 0.148569 0.156622 0.159596 0.169642 0.176345 0.182012 0.191474 0.196069 0.213639 0.221042 0.231074 0.232777 0.255507 0.264589 0.266646 0.271914 0.278060 0.294846 0.302771 0.313022 0.320057 0.327503 0.338364 0.341233 0.348569 0.364956 0.366406 0.378773 0.379571 0.391056 0.395439 0.406249 0.444926 0.451368 0.463132 0.480147 0.491390 0.496336 0.511653 0.519548 0.541607 0.564717 0.569393 0.582569 0.598279 0.615870 0.628827 0.641374 0.658346 0.679680 0.685712 0.697335 0.715788 0.739845 0.778615 0.790961 0.816400 0.844127 0.869481 0.886127 0.895899 0.911649 0.916744 0.935984 0.949250 0.968108 0.984492 1.008883 1.048296 1.062835 1.086816 1.105940 1.120393 1.131595 1.146860 1.201767 1.233656 1.275131 1.306731 1.332984 1.376026 1.451680 1.548631 1.632830 1.671854 1.740147 22.269674 22.377564 22.496269 22.525978 22.549665 22.612749 22.618703 22.640962 22.669227 22.753903 31.340106 41.446163 41.486686 41.515738 41.548088 29.116260 29.116792 29.116888 29.117164 22.046845 15.958200 15.954254 15.958956 15.955534 15.954294 15.954811 15.955644 15.952906 15.956260 15.954665 2.497453 2.486884 2.820885 2.806713 1.571660 1.685737 1.678849 1.608642 1.554667 1.952737 1.601165 1.523813 1.919558 1.848655 1.605339 1.688943 1.672645 1.777059 1.363353 1.667061 1.883699 1.427631 1.632333 1.333629 1.323420 1.271955 1.421104 1.322537 1.242822 1.428956 1.437659 1.574497 2.062860 2.398369 1.800709 2.132325 1.954883 1.460992 2.541888 2.420347 2.454361 1.443255 1.881063 2.154735 2.197065 2.636994 1.709689 1.443118 1.452469 1.477145 1.318462 1.324980 1.514546 1.448051 1.519503 1.396918 1.541246 1.418371 1.379782 1.514099 1.729322 1.673110 1.991353 1.778994 1.852557 1.548068 1.218271 1.244975 1.393258 1.375262 1.638642 1.368440 1.416519 1.439615 1.288378 1.929069 1.591671 2.028316 2.363014 1.873464 1.901998 1.629041 2.315696 1.714976 2.391202 1.771618 1.989022 2.007359 2.300995 1.908250 2.054454 1.987626 2.394699 2.342859 2.208980 2.320790 2.605674 2.246845 2.124005 2.293267 3.227609 2.160282 2.675881 2.214257 2.451632 2.267253 2.481370 2.598954 2.479582 2.358015 2.576834 2.479243 2.470513 2.662077 2.653461 2.686494 2.841710 2.683724 2.912028 2.965814 2.942228 2.937912 2.946799 2.820170 3.033295 2.946594 2.676494 2.659338 2.663976 2.746119 2.614492 2.775921 2.666624 2.787293 2.796446 2.751041 3.928418 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85930 0.95108 0.89605 1.25845 1.01740 1.13568 0.48188 0.21620 0.32649 1.13277 0.85882 0.99181 0.93089 0.91857 1.35181 1.01445 0.22990 0.43999 0.33194 1.13275 0.85884 0.98936 0.93308 1.11801 1.13761 1.03193 0.34232 0.33062 0.34364 1.13254 0.85916 0.97743 0.85433 1.01515 1.25643 1.10408 0.37738 0.38621 0.27722 1.15967 0.83045 0.89507 0.65167 0.94963 1.00221 0.95333 0.11896 0.17231 0.24834 1.17424 0.81419 0.72277 0.68688 0.85239 0.92687 0.90864 0.07150 0.21579 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O O N C C C C C C C C C C H H H H H H H H H H H -0.274944 -0.200945 -0.218155 -0.239930 0.018345 -0.546725 0.509276 -0.285440 -0.480186 -0.422916 0.382258 -0.180983 -0.374001 0.293650 -0.758396 0.235168 0.214725 0.230660 0.253478 0.305478 0.242399 0.239657 0.287081 0.277937 0.246538 0.245972 0.00000 -5.56324808e-01 -1.85514124e+00 7.53228432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4140 -4.7153 1.9145 5.2819 -91.8449 -82.8473 -89.9561 -9.0700 -7.9310 -0.0957 -3.6288 5.3688 -1.7400 -9.0700 -7.9310 -0.0957 13.7624 -49.6702 33.0759 -27.0508 -27.0070 22.5408 25.9700 -6.3601 2.3587 18.2971 -2376.7464 -1443.2060 -461.7383 -94.2650 67.4886 -102.4422 75.2110 85.0405 69.6269 -622.1092 -484.3715 -309.0119 45.4792 31.0565 -8.7076 0 -742.3259805 3.675E-9 2.992E-5 -2.6979127,3.9915434,-1.2936307,-6.7433589,-5.8965339,-0.0711672 C01 [X(C10H11N1O4)] -0.5563248 -1.8551412 0.7532284 @ 0.000014962 -0.000043858 -0.000005970 -0.000012216 -0.000006532 0.000020645 -0.000001895 -0.000003349 0.000011107 0.000025697 0.000052150 0.000016259 -0.000003013 -0.000019644 -0.000014046 -0.000005395 0.000011332 0.000061528 -0.000025546 0.000020868 -0.000013538 0.000028077 -0.000078495 0.000030728 -0.000035891 -0.000000755 0.000002203 0.000013521 -0.000003599 -0.000026417 0.000027060 0.000015654 -0.000003092 -0.000010198 -0.000009616 -0.000004583 -0.000000980 0.000023391 0.000013344 -0.000044435 0.000037360 -0.000092457 -0.000128486 0.000020802 -0.000062320 0.000019305 -0.000014994 0.000006382 -0.000013001 0.000010800 -0.000002481 0.000023598 -0.000009266 0.000015033 -0.000018028 0.000030604 -0.000022736 0.000003327 -0.000014477 -0.000003492 0.000005206 0.000003360 0.000002335 0.000005085 0.000006482 0.000003012 0.000002094 -0.000000938 0.000000520 0.000032076 0.000015692 0.000029219 0.000048875 -0.000022316 0.000021419 0.000050201 -0.000020656 0.000017399 198.11129999999991 AuxInfo=1/0/N:15,12,10,13,6,8,9,14,7,11,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26OO1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s1s6;s7;s7;s5s9;s10;s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000110451 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:15,12,10,13,6,8,9,14,7,11,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26OO1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s1s6;s7;s7;s5s9;s10;s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17519.inp" -scrdir="/scratch/" chk=000110451-Freq.chk nprocshared=12 mem=21GB #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 000110451 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 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 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 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 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| 0.000146 0.000047 0.052450 0.019544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.377523e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.9373184783 172 404 172 55 55 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 0 198.11129999999991 AuxInfo=1/0/N:15,12,10,13,6,8,9,14,7,11,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26OO1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s1s6;s7;s7;s5s9;s10;s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.164088 0.000000 4.509665 2.279614 0.000000 2.341103 6.208800 5.026559 0.000000 4.913830 1.289910 1.294323 5.192711 0.000000 2.468342 6.168068 5.126242 3.927976 5.026355 0.000000 3.032404 4.818252 4.181583 3.916660 3.787043 1.520101 0.000000 1.486977 6.727400 5.428827 2.797714 5.533106 1.545734 2.556391 0.000000 3.045257 3.641582 2.771757 3.928776 2.486535 2.542192 1.414915 3.251737 0.000000 4.256539 5.017636 4.999479 4.591291 4.268800 2.565168 1.419455 3.543519 2.435812 0.000000 4.252211 2.382478 2.383767 4.586263 1.484289 3.832497 2.438748 4.510639 1.409044 2.784950 0.000000 5.205043 4.192055 4.792930 5.191219 3.774488 3.868456 2.469666 4.748052 2.828103 1.415018 2.415419 0.000000 5.221133 2.785205 3.649215 5.202972 2.494911 4.384670 2.865026 5.163388 2.473812 2.451418 1.411685 1.409181 0.000000 1.412062 5.890754 4.331391 1.249462 4.743416 3.541683 3.658256 2.480150 3.427771 4.665547 4.281221 5.342901 5.193750 0.000000 2.395479 5.680145 3.818446 2.471683 4.579374 4.645879 4.615675 3.785732 3.944839 5.716819 4.597308 6.196264 5.721120 1.510779 0.000000 2.663533 6.333203 5.071124 4.599147 5.147209 1.105894 2.169424 2.162802 2.771912 3.361700 4.135612 4.563081 4.892592 3.940292 4.783080 0.000000 3.407100 6.974909 6.137929 4.641949 5.912049 1.106670 2.169753 2.154589 3.445139 2.671215 4.602723 4.079843 4.889561 4.446625 5.662911 1.780650 0.000000 2.082794 7.767103 6.347266 3.515029 6.546915 2.191157 3.506696 1.103452 4.243638 4.454459 5.557511 5.740233 6.224222 3.166799 4.377331 2.499957 2.468177 0.000000 2.119822 6.831165 5.770144 2.291570 5.729213 2.213292 2.809641 1.104261 3.598594 3.429703 4.641421 4.542016 5.072742 2.507760 3.994527 3.101809 2.567329 1.808686 0.000000 2.616587 3.953495 2.429082 3.931136 2.680013 2.763814 2.188165 3.235457 1.092849 3.437818 2.167919 3.920500 3.451792 3.113448 3.332137 2.654762 3.812551 4.101451 3.810767 0.000000 4.733956 6.090606 6.071772 5.031957 5.365144 2.771450 2.177345 3.710407 3.429540 1.096496 3.881400 2.175184 3.439236 5.231573 6.440590 3.651555 2.428867 4.448084 3.487836 4.348525 0.000000 6.184819 4.860678 5.766090 5.974932 4.661033 4.741931 3.456572 5.604587 3.922731 2.178089 3.412986 1.094686 2.170476 6.272184 7.179880 5.489191 4.764480 6.553111 5.276728 5.015160 2.499928 0.000000 6.191108 2.452545 3.974797 5.979350 2.697907 5.476981 3.957519 6.214288 3.453734 3.455641 2.173698 2.196941 1.092905 6.025892 6.413977 5.962338 5.968539 7.287637 6.070872 4.336322 4.359624 2.535219 0.000000 2.806134 4.669903 2.736892 3.063063 3.586264 4.661363 4.341181 4.147942 3.380297 5.427892 3.830759 5.726932 5.047616 2.149565 1.106712 4.731381 5.736650 4.887750 4.419519 2.730647 6.288133 6.738276 5.661384 0.000000 2.535874 6.392578 4.321826 3.269875 5.242076 4.885294 5.112439 4.004243 4.476770 6.348472 5.294655 6.957251 6.512019 2.163585 1.101733 4.807559 5.898481 4.364440 4.432520 3.669692 7.029092 7.980470 7.253884 1.782606 0.000000 3.323653 6.093837 4.410387 2.652002 5.134311 5.578101 5.472293 4.604270 4.808922 6.439828 5.268810 6.802715 6.285948 2.147609 1.099877 5.815299 6.549418 5.174255 4.610958 4.306203 7.148533 7.718568 6.869116 1.792970 1.808507 0.000000 C10H11NO4 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 0 198.11129999999991 AuxInfo=1/0/N:15,12,10,13,6,8,9,14,7,11,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:26OO1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2s3;;s6;s1s6;s7;s7;s5s9;s10;s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7554304 0.4729768 0.3411739 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= 6328 NPrTT= 32733 LenC2= 5873 LenP2D= 19888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.67D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.903714147921 -741.922821046707 -0.019106898786 -739.546051214009 2.376769832698 -742.013661055423 -2.467609841414 -742.037368893360 -0.023707837937 -742.211786297634 -0.174417404274 -742.187037096178 0.024749201456 -742.307965806251 -0.120928710073 -742.323338586586 -0.015372780335 -742.325542971355 -0.002204384769 -742.325792862646 -0.000249891291 -742.325852431246 -0.000059568600 -742.325869097542 -0.000016666296 -742.325896377714 -0.000027280172 -742.325908757145 -0.000012379430 -742.325976022474 -0.000067265330 -742.325972933406 0.000003089069 -742.325976340229 -0.000003406823 -742.325976329637 0.000000010592 -742.325976424758 -0.000000095121 -742.325976433248 -0.000000008490 -742.325976434221 -0.000000000972 -742.325976434279 -0.000000000058 -742.325976434289 -0.000000000010 -742.325976434 24 7.389479175474e+02 -3.691320101110e+03 1.232108888650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113384387. IVT= 110734 IEndB= 110734 NGot= 2818572288 MDV= 2707776674 LenX= 2707776674 LenY= 2707746649 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= 14878 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= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281446. 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= 14878 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= 7.94D-15 1.23D-09 XBig12= 3.34D+02 1.10D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 4.94D+02 7.48D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 1.07D+00 1.02D-01. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 8.27D-04 2.07D-03. 58 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 1.03D-07 3.44D-05. 8 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 6.74D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 1.79D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.576 -13.286 148.932 20.078 11.483 93.457 285.361 -25.590 294.607 73.852 51.548 202.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1108.800S Wed Aug 9 22:28:34 2017 -18.81001 -18.80524 -18.80456 -18.76601 -14.21498 -10.03608 -9.97975 -9.96773 -9.94788 -9.94138 -9.93953 -9.93864 -9.93771 -9.92964 -9.90677 -1.11333 -1.00974 -0.95784 -0.93577 -0.82295 -0.75890 -0.73239 -0.70444 -0.67381 -0.64758 -0.60655 -0.56764 -0.53857 -0.51389 -0.49821 -0.47267 -0.46341 -0.45992 -0.45104 -0.43996 -0.42925 -0.42275 -0.40887 -0.40218 -0.38891 -0.37531 -0.36576 -0.35760 -0.34847 -0.34402 -0.33614 -0.32397 -0.30278 -0.27366 -0.26703 -0.26184 -0.25881 -0.25053 -0.24205 -0.23422 -0.14234 -0.06849 -0.05340 -0.04882 0.04025 0.05598 0.06654 0.08673 0.09238 0.09804 0.10498 0.11855 0.12212 0.12850 0.13073 0.14196 0.14857 0.15663 0.15960 0.16966 0.17636 0.18202 0.19149 0.19609 0.21363 0.22104 0.23111 0.23282 0.25552 0.26458 0.26664 0.27193 0.27808 0.29487 0.30278 0.31305 0.32008 0.32753 0.33836 0.34123 0.34856 0.36499 0.36639 0.37881 0.37957 0.39104 0.39551 0.40628 0.44494 0.45137 0.46316 0.48016 0.49142 0.49635 0.51167 0.51960 0.54159 0.56472 0.56937 0.58255 0.59829 0.61587 0.62884 0.64132 0.65835 0.67961 0.68570 0.69732 0.71580 0.73982 0.77862 0.79097 0.81641 0.84416 0.86950 0.88613 0.89591 0.91167 0.91674 0.93599 0.94926 0.96813 0.98450 1.00889 1.04831 1.06276 1.08683 1.10596 1.12039 1.13161 1.14687 1.20177 1.23364 1.27517 1.30675 1.33300 1.37607 1.45170 1.54863 1.63289 1.67187 1.74016 22.26967 22.37758 22.49627 22.52598 22.54967 22.61275 22.61871 22.64096 22.66922 22.75390 31.34011 41.44616 41.48669 41.51576 41.54809 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 N C C C C C C C C C C H H H H H H H H H H H -0.274989 -0.200952 -0.218164 -0.240028 0.018329 -0.546625 0.509285 -0.285406 -0.480329 -0.422932 0.382404 -0.180959 -0.373909 0.293799 -0.758317 0.235138 0.214687 0.230633 0.253431 0.305464 0.242409 0.239637 0.287010 0.277920 0.246508 0.245955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N C C C C C C C C C C -0.274989 -0.200952 -0.218164 -0.240028 0.018329 -0.096801 0.509285 0.198658 -0.174865 -0.180523 0.382404 0.058678 -0.086899 0.293799 0.012066 0.00000 -8.64896983e-01 1.83262628e+00 -4.60684650e-01 1.39576119e+02 -1.32864978e+01 1.48932085e+02 2.00784332e+01 1.14829754e+01 9.34566137e+01 -11.3743 -2.3717 0.0008 0.0008 0.0009 9.3272 16.2022 32.7095 55.1352 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 14.6231 32.6762 55.1066 59.7817 101.9311 109.1575 121.5167 172.9996 204.3856 251.4073 291.3688 321.6598 381.2945 394.5111 425.3027 434.6860 489.3151 515.1469 561.4788 579.9911 606.3203 655.5142 692.7489 705.1643 739.0515 762.7209 816.8120 846.8077 885.1610 929.4390 955.3527 969.7621 985.2309 990.3999 998.5925 1001.7968 1047.8897 1062.0148 1090.8015 1093.4052 1172.9769 1183.2366 1196.2213 1209.1385 1230.4721 1232.0976 1299.3738 1324.5904 1353.9453 1367.8586 1390.8338 1398.2833 1436.1058 1454.7881 1458.0555 1460.0303 1468.3855 1482.1306 1588.5042 1618.7307 1660.7559 2996.0615 2999.1207 3019.4460 3057.9345 3091.6917 3093.2475 3132.3823 3140.9552 3159.2143 3182.4482 3187.2915 7.8664 6.8111 8.3733 5.2573 1.2231 4.2194 2.6404 5.1991 5.0558 4.0966 2.9714 3.7701 7.3965 3.2040 2.9550 3.0216 4.9525 5.8084 3.4068 3.5208 4.8657 7.5036 2.3314 4.8860 7.2206 3.5959 1.5200 3.2364 3.6918 1.4607 1.5208 2.2200 2.1331 6.0383 1.3844 2.3102 1.6249 2.1981 1.6395 2.0075 1.4154 1.7102 1.4692 3.6667 3.2946 1.1880 1.2786 1.4385 1.3284 10.4589 1.2495 6.2298 2.7364 1.0529 1.0562 1.1133 1.1477 2.4616 6.5225 7.0234 9.1061 1.0409 1.0598 1.0585 1.1009 1.0923 1.1088 1.0891 1.1018 1.0933 1.0921 1.0965 0.0010 0.0043 0.0150 0.0111 0.0075 0.0296 0.0230 0.0917 0.1244 0.1526 0.1486 0.2298 0.6336 0.2938 0.3149 0.3364 0.6986 0.9082 0.6328 0.6978 1.0539 1.8997 0.6592 1.4315 2.3237 1.2325 0.5975 1.3673 1.7042 0.7435 0.8178 1.2301 1.2199 3.4897 0.8134 1.3660 1.0513 1.4607 1.1494 1.4141 1.1474 1.4107 1.2386 3.1585 2.9390 1.0626 1.2719 1.4871 1.4348 11.5297 1.4241 7.1765 3.3251 1.3129 1.3230 1.3983 1.4580 3.1860 9.6971 10.8429 14.7977 5.5049 5.6164 5.6860 6.0654 6.1514 6.2505 6.2963 6.4045 6.4293 6.5167 6.5630 1.0956 1.0174 1.0546 3.1152 0.9283 0.4933 2.7019 0.8308 8.0264 5.1844 8.0844 1.2771 2.1300 2.7781 1.7506 3.5179 2.7728 2.2885 3.5659 7.1277 3.4805 7.5018 20.3662 24.4148 17.6460 22.3381 31.3095 4.1069 28.3168 0.4498 6.8836 12.4938 1.8693 0.8611 6.0487 85.8991 11.4902 32.5182 16.3046 19.0935 40.2214 131.3483 29.8930 126.2945 168.8258 15.4830 1.6653 5.1319 1.8425 135.2363 55.4820 2.0688 10.8414 24.6642 19.5700 9.5327 12.5347 36.1465 4.5960 4.3925 165.4960 2.9206 20.2081 39.4503 16.8714 4.0874 18.5633 7.6993 7.0760 12.8258 1.1025 4.7830 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.00 -0.03 -0.08 -0.04 0.05 -0.01 0.00 -0.11 0.46 0.20 -0.02 -0.05 -0.03 -0.02 -0.02 -0.02 -0.08 -0.05 -0.03 -0.02 -0.06 0.01 -0.11 -0.03 -0.01 -0.06 -0.12 -0.07 0.08 -0.07 -0.04 0.01 -0.15 -0.10 0.15 -0.13 -0.08 0.12 0.20 0.10 0.00 0.14 0.08 0.06 0.01 -0.04 -0.08 -0.01 -0.01 -0.11 -0.04 -0.01 -0.18 -0.11 0.07 -0.12 0.02 0.02 -0.13 -0.14 -0.09 0.11 -0.20 -0.13 0.23 -0.16 -0.10 0.17 0.09 0.05 -0.09 0.00 0.01 0.18 0.27 0.14 0.14 -0.04 0.01 -0.03 -0.10 -0.04 0.06 -0.19 -0.04 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