Gaussian 09 GINC-KIMIK2080 CBGUSER 000286836 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.1643999999999 0 1 AuxInfo=1/0/N:16,17,14,13,10,11,15,9,12,8,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s8s13;s14;s15s16;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1066.inp" -scrdir="/scratch/" chk=000286836.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286836 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 3 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 3 4 5 12 9 10 11 8 8 15 10 11 18 19 20 21 22 13 14 15 23 16 24 17 17 25 26 1.6909 1.4372 1.4358 1.7266 1.4613 1.4642 1.4419 1.2188 1.2178 1.4807 1.5019 1.5146 1.0981 1.0875 1.0882 1.1109 1.1077 1.3953 1.4015 1.4034 1.1032 1.3994 1.0997 1.4066 1.3949 1.0922 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 3 4 4 5 1 6 6 7 2 2 10 10 11 2 2 9 9 19 3 3 3 9 9 21 1 1 13 12 12 15 12 12 16 8 8 13 14 14 17 15 15 16 1 1 1 1 1 1 3 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 12 5 12 12 11 7 15 15 11 18 11 18 18 19 20 19 20 20 9 21 22 21 22 22 13 14 14 15 23 23 16 24 24 13 17 17 17 25 25 16 26 26 106.623 106.1743 97.9559 120.9652 110.7986 111.5029 116.6869 125.4532 117.2053 117.3414 114.9233 114.1704 120.5556 120.9549 114.3958 114.2655 114.3802 121.2343 120.6903 114.3187 104.0769 109.1569 108.8826 111.2678 112.3652 110.818 120.1165 119.3535 120.5295 118.7998 121.4748 119.7243 120.2008 120.0353 119.7628 119.5733 119.2796 121.147 120.0652 119.9694 119.9654 119.2574 119.5979 121.1447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 12 3 3 4 4 5 5 1 1 1 6 6 7 7 11 11 18 18 2 2 2 10 10 10 18 18 18 1 1 14 14 1 1 13 13 12 12 23 23 12 12 24 24 8 8 13 13 14 14 25 25 1 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 12 12 12 12 12 12 11 11 11 15 15 15 15 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 13 14 13 14 13 14 9 21 22 13 17 13 17 19 20 19 20 3 21 22 3 21 22 3 21 22 15 23 15 23 16 24 16 24 8 17 8 17 17 25 17 25 16 26 16 26 15 26 15 26 63.041 -67.1756 177.6169 86.6341 -93.1371 -162.1383 18.0905 -24.3046 155.9242 178.7756 -62.3436 58.7512 178.82 -1.2904 -1.2827 178.6069 -1.2506 155.6759 -157.229 -0.3025 133.8884 16.4599 -108.4684 -158.5233 84.0481 -40.8802 -1.0632 -118.4918 116.58 -179.6305 0.7531 0.1379 -179.4784 179.7704 -0.6023 0.0002 179.6275 179.7512 -0.1363 -0.6256 179.4869 -0.144 179.9155 -179.7723 0.2872 -179.8924 0.1425 -0.0046 -179.9696 0.145 -179.8905 -179.9145 0.05 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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= 7750 NPrTT= 39723 LenC2= 6678 LenP2D= 21514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.61D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00169 0.00348 0.00618 0.01168 0.01619 0.01795 0.02031 0.02070 0.02080 0.02089 0.02112 0.02125 0.02173 0.02333 0.03328 0.05416 0.05746 0.05794 0.09055 0.09683 0.10450 0.11119 0.12590 0.12992 0.13974 0.14618 0.15379 0.15724 0.15921 0.15979 0.16004 0.16017 0.16082 0.17163 0.18365 0.18838 0.21159 0.21997 0.22858 0.24262 0.24767 0.25003 0.25031 0.25096 0.25507 0.27030 0.30813 0.32473 0.32813 0.33028 0.33317 0.33566 0.33818 0.33903 0.34029 0.34564 0.35010 0.35370 0.35752 0.36860 0.40176 0.41580 0.41984 0.44837 0.45203 0.45779 0.47175 0.57938 0.82494 0.96110 0.99407 RFO step: Lambda=-1.59510990D-08. 1 2 3 0.00177918 0.00000122 0.00000000 0.00000058 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.52988 3.05676 3.06349 3.55214 2.84786 2.84849 2.80857 2.43571 2.43436 2.81735 2.83651 2.85411 2.07290 2.07426 2.07169 2.08822 2.09668 2.64436 2.65430 2.66503 2.06764 2.67277 2.06848 2.66811 2.66634 2.06685 2.06582 1.92284 1.88321 1.66201 2.10806 1.90949 1.92576 1.97164 2.17606 2.05244 2.05468 2.03453 1.98808 2.09214 2.07982 2.01224 2.00254 2.01290 2.08433 2.07883 2.02216 1.84356 1.92041 1.91199 1.93406 1.92359 1.92845 2.05719 2.05426 2.17155 2.02321 2.14393 2.11592 2.05474 2.10172 2.12664 2.06703 2.07818 2.13797 2.10083 2.08926 2.09309 2.07805 2.07963 2.12549 1.38509 -0.94942 -2.92771 1.55858 -1.60261 -2.74302 0.37897 -0.38377 2.73823 2.81540 -1.37948 0.74388 3.13731 -0.00774 -0.00521 3.13292 -0.03616 2.62589 -2.69295 -0.03090 1.49477 -0.58452 -2.72464 2.70308 0.62379 -1.51632 -0.90539 -2.98468 1.15839 3.12099 -0.00360 0.00043 -3.12416 -3.12272 0.00566 -0.00213 3.12625 -3.14131 0.00387 -0.01642 3.12875 -0.00037 -3.13992 -3.12855 0.01509 3.13889 0.00216 -0.00630 3.14015 0.00440 3.14100 -3.13924 -0.00264 -0.00003 0.00003 0.00003 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00005 0.00005 -0.00005 0.00004 0.00002 0.00008 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00005 0.00014 -0.00005 -0.00019 0.00003 0.00008 0.00001 0.00001 -0.00001 0.00006 0.00000 0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00001 0.00005 0.00008 -0.00009 -0.00008 0.00008 -0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00143 0.00139 0.00132 -0.00082 -0.00092 -0.00062 -0.00071 -0.00083 -0.00093 -0.00122 -0.00113 -0.00120 -0.00018 -0.00018 -0.00019 -0.00018 -0.00007 -0.00007 0.00000 0.00001 0.00039 0.00041 0.00033 0.00042 0.00044 0.00036 0.00036 0.00038 0.00030 -0.00007 -0.00007 0.00003 0.00003 0.00007 0.00002 -0.00003 -0.00008 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00007 0.00006 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00011 0.00003 0.00002 -0.00011 -0.00002 0.00000 0.00007 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00007 -0.00004 -0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00002 -0.00005 0.00004 0.00008 -0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00012 -0.00018 -0.00017 -0.00017 -0.00016 -0.00016 -0.00015 0.00000 -0.00005 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00014 -0.00009 -0.00010 -0.00005 -0.00005 -0.00005 0.00002 -0.00003 -0.00003 0.00004 -0.00007 -0.00006 0.00000 -0.00009 0.00001 -0.00010 0.00000 0.00005 0.00008 0.00006 0.00009 0.00007 0.00009 -0.00003 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00028 0.00007 0.00007 -0.00016 0.00003 0.00002 0.00014 0.00000 0.00001 0.00004 0.00002 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00019 -0.00006 0.00012 -0.00005 -0.00015 0.00001 0.00010 0.00000 -0.00001 0.00001 0.00013 -0.00003 -0.00002 0.00002 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00004 -0.00002 0.00000 0.00005 0.00000 -0.00006 0.00003 0.00000 -0.00004 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00127 0.00125 0.00120 -0.00100 -0.00109 -0.00079 -0.00087 -0.00099 -0.00107 -0.00122 -0.00118 -0.00121 -0.00020 -0.00021 -0.00018 -0.00019 -0.00022 -0.00016 -0.00010 -0.00004 0.00034 0.00036 0.00035 0.00039 0.00041 0.00040 0.00029 0.00031 0.00030 -0.00016 -0.00006 -0.00007 0.00003 0.00012 0.00010 0.00004 0.00001 0.00005 0.00006 -0.00004 -0.00004 0.00001 0.00000 0.00004 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 3.52959 3.05683 3.06356 3.55198 2.84789 2.84851 2.80871 2.43571 2.43436 2.81739 2.83652 2.85404 2.07290 2.07426 2.07169 2.08820 2.09669 2.64438 2.65432 2.66502 2.06764 2.67277 2.06848 2.66811 2.66634 2.06685 2.06582 1.92302 1.88315 1.66213 2.10801 1.90933 1.92577 1.97175 2.17606 2.05244 2.05469 2.03466 1.98804 2.09213 2.07983 2.01220 2.00250 2.01290 2.08433 2.07883 2.02218 1.84359 1.92036 1.91199 1.93411 1.92357 1.92845 2.05725 2.05426 2.17149 2.02324 2.14393 2.11589 2.05477 2.10168 2.12666 2.06702 2.07818 2.13798 2.10084 2.08925 2.09309 2.07803 2.07963 2.12551 1.38637 -0.94817 -2.92650 1.55758 -1.60369 -2.74381 0.37810 -0.38476 2.73715 2.81418 -1.38066 0.74267 3.13710 -0.00795 -0.00540 3.13274 -0.03638 2.62573 -2.69305 -0.03094 1.49511 -0.58416 -2.72429 2.70347 0.62421 -1.51592 -0.90509 -2.98436 1.15869 3.12083 -0.00366 0.00037 -3.12413 -3.12260 0.00575 -0.00210 3.12625 -3.14126 0.00392 -0.01646 3.12871 -0.00036 -3.13992 -3.12851 0.01512 3.13888 0.00216 -0.00632 3.14015 0.00438 3.14096 -3.13925 -0.00267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.005449 0.001779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.264415e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 3 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 3 4 5 12 9 10 11 8 8 15 10 11 18 19 20 21 22 13 14 15 23 16 24 17 17 25 26 1.8679 1.6176 1.6211 1.8797 1.507 1.5074 1.4862 1.2889 1.2882 1.4909 1.501 1.5103 1.0969 1.0976 1.0963 1.105 1.1095 1.3993 1.4046 1.4103 1.0942 1.4144 1.0946 1.4119 1.411 1.0937 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 3 3 3 4 4 5 1 6 6 7 2 2 10 10 11 2 2 9 9 19 3 3 3 9 9 21 1 1 13 12 12 15 12 12 16 8 8 13 14 14 17 15 15 16 1 1 1 1 1 1 3 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 12 5 12 12 11 7 15 15 11 18 11 18 18 19 20 19 20 20 9 21 22 21 22 22 13 14 14 15 23 23 16 24 24 13 17 17 17 25 25 16 26 26 110.1704 107.9 95.2263 120.783 109.4056 110.3381 112.9669 124.6791 117.5963 117.7246 116.5698 113.9084 119.871 119.1647 115.293 114.737 115.3309 119.4232 119.1085 115.8611 105.6284 110.0315 109.5488 110.8137 110.2135 110.4919 117.8685 117.7003 124.4207 115.9213 122.838 121.2334 117.7281 120.4198 121.8476 118.432 119.071 122.4966 120.3688 119.706 119.9251 119.0635 119.1542 121.7817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 12 3 3 4 4 5 5 1 1 1 6 6 7 7 11 11 18 18 2 2 2 10 10 10 18 18 18 1 1 14 14 1 1 13 13 12 12 23 23 12 12 24 24 8 8 13 13 14 14 25 1 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 12 12 12 12 12 12 11 11 11 15 15 15 15 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 11 11 13 14 13 14 13 14 9 21 22 13 17 13 17 19 20 19 20 3 21 22 3 21 22 3 21 22 15 23 15 23 16 24 16 24 8 17 8 17 17 25 17 25 16 26 16 26 15 26 15 79.36 -54.3976 -167.7452 89.3002 -91.8227 -157.1635 21.7136 -21.9883 156.8888 161.3104 -79.0381 42.6212 179.7544 -0.4435 -0.2987 179.5034 -2.072 150.4524 -154.2948 -1.7704 85.644 -33.4905 -156.1101 154.8752 35.7408 -86.8788 -51.8749 -171.0093 66.371 178.8196 -0.2062 0.0248 -179.001 -178.9188 0.3241 -0.1221 179.1207 -179.9836 0.2215 -0.9409 179.2642 -0.0213 -179.9042 -179.2526 0.8644 179.8452 0.1235 -0.3612 179.9171 0.2519 179.966 -179.8654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.1643999999999 AuxInfo=1/0/N:16,17,14,13,10,11,15,9,12,8,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s8s13;s14;s15s16;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025555 0.000000 1.690855 3.526759 0.000000 1.437210 5.172050 2.512956 0.000000 1.435771 5.614515 2.504584 2.500086 0.000000 6.270161 9.731703 6.665752 7.304762 6.459223 0.000000 5.263958 8.709862 5.622620 6.537310 5.048859 2.165762 0.000000 5.200723 8.765208 5.615013 6.329574 5.291569 1.218829 1.217814 0.000000 3.934660 1.461336 2.331380 4.423377 4.414873 8.425571 7.291651 7.415152 0.000000 5.227799 1.464214 3.729099 5.670751 5.461455 9.695054 8.409073 8.663999 1.501934 0.000000 2.669817 2.508959 1.441886 3.083462 3.111535 8.041843 6.841671 6.959754 1.514585 2.619672 0.000000 1.726555 6.014011 2.578395 2.609366 2.619109 4.716648 4.129715 3.765515 4.854236 6.278325 3.953294 0.000000 2.710271 6.745870 3.332127 3.869743 3.003727 3.573073 2.736364 2.492686 5.431410 6.767332 4.696535 1.395338 0.000000 2.705102 6.468292 3.395610 2.954039 3.859946 4.938534 4.946577 4.264203 5.513339 7.002298 4.724043 1.401513 2.428582 0.000000 4.005854 7.780502 4.521162 5.003231 4.391773 2.308319 2.309136 1.480739 6.504020 7.865897 5.934212 2.409024 1.403437 2.783482 0.000000 4.010086 7.546919 4.575577 4.343833 5.019059 4.123346 4.724910 3.768679 6.577746 8.072191 5.961117 2.428112 2.814274 1.399400 2.417043 0.000000 4.529644 8.148623 5.046035 5.205822 5.241324 2.729748 3.573654 2.491649 7.021813 8.466715 6.486674 2.803241 2.447489 2.420740 1.406581 1.394912 0.000000 4.042215 2.157642 2.352943 4.693761 4.646868 7.707634 6.720604 6.773674 1.098100 2.271185 2.207644 4.567457 5.011465 5.149536 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.36450 -18.82155 -18.82153 -18.81182 -18.78315 -18.78268 -18.78214 -14.24704 -10.00330 -9.98618 -9.97792 -9.97568 -9.97379 -9.97373 -9.97082 -9.96491 -9.95989 -7.96704 -5.98660 -5.98409 -5.98244 -1.19863 -1.13955 -1.02927 -1.00739 -1.00335 -0.98282 -0.86436 -0.79735 -0.76442 -0.71679 -0.68159 -0.66218 -0.61183 -0.59799 -0.56789 -0.55535 -0.53930 -0.52823 -0.51673 -0.49499 -0.48985 -0.48097 -0.46152 -0.45630 -0.44896 -0.44299 -0.43757 -0.42258 -0.39617 -0.39093 -0.37930 -0.37238 -0.36491 -0.35217 -0.31193 -0.31058 -0.30668 -0.30035 -0.29539 -0.29237 -0.28847 -0.28345 -0.27951 -0.26686 -0.26038 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-0.04458 -2.65788 0.14695 -0.16632 -0.15850 -0.00385 -0.14901 -0.09795 0.05424 0.07934 -0.01643 -0.11022 -0.10643 0.01070 -0.12888 -0.13648 -0.04315 -0.00545 -0.02935 0.03017 -0.06155 -0.06531 0.02323 0.01903 -0.00019 0.00642 0.01236 -0.00009 -0.02051 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74092 1.22754 0.97501 1.00596 1.17274 0.31708 1.80000 1.79997 1.79952 0.20827 0.20762 0.20801 0.75123 0.74927 0.74267 0.50339 0.28851 0.36802 1.13266 0.85900 0.97438 0.94945 1.01442 1.09074 1.23689 0.26702 0.33891 0.41958 1.13242 0.85927 0.93870 0.95992 1.01255 1.23152 1.17522 0.26568 0.45680 0.44788 1.13252 0.85902 0.95963 1.01611 1.18264 0.99770 1.23500 0.42375 0.27696 0.44248 1.13253 0.85902 0.95994 1.01620 1.23158 1.15270 1.03061 0.45225 0.39408 0.29100 1.13261 0.85891 0.98366 0.90823 0.97841 1.28960 1.07899 0.21240 0.40788 0.32057 1.13261 0.85891 0.98429 0.90695 1.28735 1.06083 0.99837 0.39299 0.27156 0.27063 1.15948 0.83052 0.90108 0.55643 0.99762 1.00864 0.98145 0.14482 0.19366 0.19029 1.17439 0.81409 0.76968 0.51044 0.83051 0.86680 0.88042 0.02486 0.05903 0.11267 1.17435 0.81427 0.76692 0.59582 0.89045 0.82780 0.90178 0.11095 0.10879 0.17577 1.17438 0.81419 0.75285 0.61270 0.69378 0.96305 0.95197 -0.00065 0.15470 0.12276 1.17419 0.81388 0.74944 0.53107 0.86681 0.93147 0.88676 -0.05214 0.03753 0.09713 1.17436 0.81396 0.75361 0.58861 0.87876 0.89635 0.84530 0.06039 0.18044 0.17948 1.17441 0.81400 0.75925 0.56135 0.91424 0.88888 0.80351 0.09041 0.15547 0.07375 1.17437 0.81394 0.77006 0.34391 0.86580 0.83203 0.88913 -0.08397 -0.00388 0.00962 1.17438 0.81411 0.75811 0.52059 0.88617 0.89284 0.84484 -0.03184 0.11780 0.17778 1.17440 0.81402 0.76028 0.56817 0.93437 0.86041 0.81706 0.16356 0.10403 0.15732 0.51109 0.22643 0.51820 0.25239 0.51800 0.24910 0.50546 0.23367 0.51101 0.25512 0.49542 0.18038 0.50461 0.20701 0.51250 0.22954 0.50359 0.20068 -0.3443 0.8359 -2.4382 2.6004 -115.0298 -105.1702 -111.6451 -24.3387 10.3659 -4.2555 -4.4148 5.4449 -1.0301 -24.3387 10.3659 -4.2555 39.1230 -43.0247 -13.2454 13.7450 -8.2253 38.3542 -36.1221 -9.3578 -28.5158 6.9699 -5909.2087 -1174.7628 -771.8258 -347.0308 284.3976 -57.8671 -65.1163 50.0642 -50.4075 -1068.7995 -1080.4285 -287.4003 -26.5434 7.0043 -11.1672 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 0 250.1643999999999 AuxInfo=1/0/N:16,17,14,13,10,11,15,9,12,8,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s8s13;s14;s15s16;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.004881 0.000000 1.867931 3.202094 0.000000 1.617569 5.556928 2.861714 0.000000 1.621130 5.699428 2.824655 2.815796 0.000000 6.452527 9.259163 6.874756 7.576441 6.643761 0.000000 5.373176 8.224300 5.793291 6.770701 5.095616 2.282597 0.000000 5.309457 8.271615 5.767930 6.540947 5.394571 1.288920 1.288205 0.000000 4.085028 1.507024 2.387344 4.933759 4.454541 8.495845 7.184436 7.399205 0.000000 5.388800 1.507354 3.765989 6.008626 5.691899 9.966195 8.628208 8.880642 1.501014 0.000000 2.804384 2.566781 1.486231 3.527671 3.236375 8.174988 6.851734 7.014992 1.510330 2.606208 0.000000 1.879712 5.821247 2.768059 2.858379 2.877428 4.761485 4.159811 3.750421 5.058408 6.504730 4.152407 0.000000 2.819671 6.401465 3.499394 4.095050 3.153839 3.645602 2.763445 2.492730 5.477123 6.974119 4.785916 1.399337 0.000000 2.821494 6.289488 3.529731 3.126371 4.113417 5.028202 5.036029 4.302799 5.826233 7.199818 4.960384 1.404597 2.480545 0.000000 4.118568 7.361122 4.672981 5.208733 4.544422 2.379996 2.381001 1.490879 6.580487 8.077986 6.037387 2.381668 1.410273 2.811930 0.000000 4.138403 7.276014 4.711023 4.520058 5.258647 4.185958 4.813422 3.794104 6.879386 8.279608 6.186886 2.412878 2.855337 1.414368 2.433059 0.000000 4.660853 7.768578 5.193473 5.405558 5.442951 2.775525 3.653048 2.502355 7.218375 8.681906 6.656595 2.781348 2.474238 2.451344 1.411903 1.410964 0.000000 4.289699 2.194153 2.634555 5.413366 4.509321 7.831939 6.463214 6.758160 1.096933 2.249681 2.213600 4.956125 5.103345 5.828045 6.114010 6.730239 6.862144 0.000000 5.573760 2.204916 4.155673 5.949292 5.855393 10.706483 9.339862 9.584835 2.253143 1.097650 2.815050 6.914818 7.517043 7.574247 8.698475 8.756770 9.271565 3.179857 0.000000 6.283557 2.210880 4.632369 7.027760 6.455590 10.384795 8.988233 9.324818 2.248531 1.096289 3.546844 7.293036 7.610779 8.040897 8.658802 9.040800 9.327774 2.569050 1.859155 0.000000 3.175455 2.683785 2.134271 3.368212 3.801533 8.995209 7.789103 7.861215 2.165243 2.757549 1.105036 4.670820 5.526480 5.266761 6.764746 6.571025 7.232761 3.114310 2.583189 3.828615 0.000000 2.844977 3.472822 2.131536 3.714595 2.685632 8.252358 6.687524 7.023054 2.161046 3.099507 1.109516 4.366358 4.821986 5.384455 6.167447 6.620775 6.962517 2.611629 3.205420 3.894207 1.819492 0.000000 2.965743 6.396915 3.585109 4.441449 2.739034 3.992215 2.443575 2.713615 5.276892 6.748147 4.632705 2.194497 1.094150 3.476055 2.187752 3.949395 3.465252 4.810831 7.301272 7.304152 5.491741 4.448881 0.000000 2.922776 6.165131 3.596416 2.665658 4.410882 6.104679 6.100929 5.396947 5.863482 7.117322 4.903239 2.174387 3.458880 1.094593 3.906084 2.198268 3.453791 6.060870 7.364926 8.041885 4.976273 5.426636 4.364467 0.000000 4.996239 7.863737 5.506654 5.114319 6.225570 4.843547 5.782402 4.674035 7.634142 8.971979 6.963127 3.409115 3.949067 2.174822 3.426933 1.093731 2.174117 7.548950 9.419497 9.755648 7.234546 7.485914 5.043119 2.534061 0.000000 5.753616 8.660850 6.228339 6.467481 6.491629 2.423932 3.969468 2.691510 8.167233 9.620763 7.691354 3.874081 3.449476 3.452579 2.166187 2.193317 1.093186 7.749841 10.255602 10.219386 8.280943 8.011424 4.347885 4.376346 2.532424 0.000000 0.6310934 0.2016989 0.1845004 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= 186 186 187 188 189 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39723 LenC2= 6621 LenP2D= 21163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.68D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1250.35858136224 -1250.44883424656 -0.090252884325 -1247.91349843674 2.535335809816 -1250.68697937300 -2.773480936259 -1250.92670390533 -0.239724532330 -1250.97984897759 -0.053145072258 -1250.99580151618 -0.015952538587 -1251.00111807504 -0.005316558860 -1251.00284242357 -0.001724348528 -1251.00292326046 -0.000080836895 -1251.00295276337 -0.000029502911 -1251.00296669005 -0.000013926672 -1251.00297716160 -0.000010471551 -1251.00298030026 -0.000003138666 -1251.00290397466 0.000076325598 -1251.00290376852 0.000000206140 -1251.00290425531 -0.000000486785 -1251.00290431058 -0.000000055275 -1251.00290433906 -0.000000028478 -1251.00290434103 -0.000000001965 -1251.00290434120 -0.000000000174 -1251.00290434131 -0.000000000109 -1251.00290434133 -0.000000000018 -1251.00290434 23 1.248573569414e+03 -5.639635185794e+03 1.791603294737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35460252e-01 3.28866412e-01 -9.59251961e-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 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.036945810 -0.050009460 -0.095244976 0.017930619 0.024225438 -0.023068622 -0.000285971 -0.029974872 -0.045817611 0.072754304 0.184056880 -0.007160877 -0.009191417 -0.096441061 0.175091810 -0.083411911 0.004027005 -0.047765739 0.029214599 -0.068148709 0.062861468 0.043911668 0.050478962 -0.011178516 -0.005703976 -0.004679854 0.006552037 0.000112432 -0.012907446 0.002484473 0.012944486 0.000072688 0.007284751 -0.053381410 -0.000570407 -0.030032721 -0.000300598 -0.016975601 0.010967223 0.012607796 0.013131895 -0.003697593 0.010412269 0.014833546 -0.003659777 -0.000690256 0.006805063 -0.004249076 -0.013993696 -0.006852656 -0.003468568 -0.000079314 -0.002656646 0.002775047 -0.000026487 0.000452185 0.008558440 -0.001962949 -0.006560011 -0.002169560 0.002737278 -0.004391532 0.000643205 0.002515862 0.001129813 0.000150857 -0.001038213 0.003651945 -0.003060293 -0.000583914 -0.002614646 0.001717609 0.000121972 0.000760909 -0.000515889 0.002332638 -0.000843428 0.002002899 0.184056880 0.040163623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1251.09824172391 -1251.09836698886 -0.000125264952 -1251.09836414188 0.000002846986 -1251.09836748822 -0.000003346337 -1251.09844547117 -0.000077982951 -1251.09844218133 0.000003289837 -1251.09844576814 -0.000003586810 -1251.09844577915 -0.000000011012 -1251.09844582755 -0.000000048394 -1251.09844592220 -0.000000094651 -1251.09844592325 -0.000000001050 -1251.09844592331 -0.000000000063 -1251.09844592330 0.000000000009 -1251.09844592330 -0.000000000001 -1251.09844592 14 1.246364047970e+03 -5.543131937709e+03 1.745342608012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.333931 -18.825464 -18.825454 -18.822675 -18.803480 -18.802724 -18.789296 -14.236333 -10.011433 -10.002805 -9.980630 -9.979522 -9.977852 -9.977487 -9.973271 -9.970318 -9.968730 -7.924833 -5.944509 -5.943239 -5.942046 -1.135745 -1.018981 -0.981126 -0.981041 -0.937199 -0.917690 -0.858465 -0.781626 -0.755535 -0.704911 -0.680121 -0.661014 -0.615210 -0.601126 -0.566682 -0.556542 -0.531847 -0.494868 -0.492777 -0.490460 -0.487436 -0.476721 -0.464336 -0.455228 -0.446732 -0.440418 -0.429411 -0.413337 -0.392339 -0.391332 -0.381219 -0.369539 -0.359324 -0.345731 -0.304976 -0.296063 -0.295458 -0.289479 -0.288059 -0.283226 -0.280659 -0.278136 -0.274656 -0.262824 -0.257516 -0.230008 -0.163971 -0.141181 -0.113303 -0.085323 -0.060177 -0.028431 -0.007403 0.016342 0.019290 0.038967 0.046423 0.057454 0.087932 0.094386 0.097691 0.104208 0.107054 0.110226 0.123846 0.132627 0.152561 0.155280 0.163542 0.185976 0.195966 0.200394 0.211934 0.225252 0.229993 0.256106 0.263381 0.274529 0.279184 0.281201 0.285803 0.289324 0.301347 0.310693 0.314522 0.316257 0.326234 0.336261 0.345235 0.352284 0.357997 0.360983 0.364967 0.376016 0.379540 0.400788 0.409360 0.431729 0.447808 0.456841 0.475601 0.494326 0.512751 0.524950 0.530871 0.540920 0.556875 0.564342 0.600559 0.611631 0.622593 0.636536 0.646071 0.649956 0.659345 0.683305 0.706825 0.722876 0.727499 0.744894 0.749487 0.770742 0.787613 0.793336 0.807987 0.825012 0.835905 0.854378 0.870464 0.874493 0.913762 0.918491 0.943073 0.947014 0.954825 0.989705 1.024956 1.043874 1.083770 1.099194 1.125413 1.130469 1.160326 1.218137 1.253723 1.271375 1.339399 1.385288 1.406520 1.424920 1.522999 1.572077 1.657594 1.724013 5.022558 5.081810 5.129197 7.311612 22.212404 22.369698 22.487335 22.500421 22.524022 22.581099 22.585169 22.626554 22.714124 31.316242 41.384113 41.392274 41.424039 41.449380 41.467365 41.530615 191.549554 121.098220 29.115825 29.117505 29.118396 29.118472 29.118305 29.118536 22.046747 15.954610 15.952931 15.953283 15.957405 15.958218 15.954636 15.954443 15.955595 15.957786 18.407369 17.469781 17.475649 17.476693 2.502202 2.570577 2.813680 2.310836 2.688337 2.869692 1.589607 1.886132 1.751470 2.005154 1.988699 2.265315 1.794199 1.740563 2.228683 1.501102 1.831539 1.766507 1.811611 1.856499 1.751142 1.541678 1.749424 2.329868 1.301333 1.467873 2.330117 1.537979 1.438813 1.184538 1.530385 1.728612 1.699311 1.925469 1.604249 1.445337 1.930670 2.091970 2.184749 2.235913 2.241210 2.278554 2.321133 2.591269 2.388735 2.298882 2.414987 3.259151 2.093549 1.885603 2.731691 2.892104 2.974394 2.156913 2.201354 2.945205 1.926138 1.820000 1.742476 1.287977 1.450119 1.396541 1.392737 1.467922 1.744600 1.942820 1.605217 1.320905 2.309629 1.994216 2.073034 1.329682 1.429106 1.341214 1.483654 1.421418 1.537434 1.867755 1.532017 1.940014 1.379365 1.496394 1.444318 1.763597 1.809128 1.995841 1.541895 2.310324 1.576791 1.678373 2.378883 1.624220 2.214111 1.740107 2.129871 2.189522 2.412895 1.688831 2.206742 2.042672 2.362095 2.119728 2.535986 2.386537 2.369066 2.661764 3.242693 2.570708 2.116761 2.084805 2.582157 2.550580 2.644833 2.631591 2.578027 2.520886 2.443961 2.521570 2.677746 2.598752 2.698450 2.509812 2.508458 2.562496 2.409563 2.590730 2.695379 2.728173 2.952330 2.775360 2.922926 2.973993 2.876074 2.837798 3.067101 2.997715 3.133313 2.979800 2.652811 3.167679 2.676434 2.627811 2.658417 2.703579 2.793823 2.891234 4.047707 4.796609 3.002256 4.682407 4.861409 5.031947 5.109252 5.360043 13.841524 13.877046 13.814292 29.739070 57.407580 57.413795 57.408841 57.405898 57.395774 57.378921 57.393090 57.397465 57.384454 80.066960 105.854927 105.855300 105.851604 105.851518 105.846759 105.838387 495.348471 1.246364047970D+03 PT5925.800S 2018-04-16T03:19:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O O N C C C C C C C C C H H H H H H H H H 1.134255 -0.283056 -0.479970 -0.525818 -0.519899 -0.171269 -0.164474 0.036008 -0.042893 -0.366901 -0.239741 -0.036138 -0.371239 -0.235267 0.389001 -0.154769 -0.353637 0.262481 0.229407 0.232901 0.260868 0.233877 0.324203 0.288385 0.257957 0.295730 0.00000 -18.80272 -18.78930 -14.23633 -10.01143 -10.00281 -9.98063 -9.97952 -9.97785 -9.97749 -9.97327 -9.97032 -9.96873 -7.92483 -5.94451 -5.94324 -5.94205 -1.13574 -1.01898 -0.98113 -0.98104 -0.93720 -0.91769 -0.85847 -0.78163 -0.75553 -0.70491 -0.68012 -0.66101 -0.61521 -0.60113 -0.56668 -0.55654 -0.53185 -0.49487 -0.49278 -0.49046 -0.48744 -0.47672 -0.46434 -0.45523 -0.44673 -0.44042 -0.42941 -0.41334 -0.39234 -0.39133 -0.38122 -0.36954 -0.35932 -0.34573 -0.30498 -0.29606 -0.29546 -0.28948 -0.28806 -0.28323 -0.28066 -0.27814 -0.27466 -0.26282 -0.25752 -0.23001 -0.16397 -0.14118 -0.11330 -0.08532 -0.06018 -0.02843 -0.00740 0.01634 0.01929 0.03897 0.04642 0.05745 0.08793 0.09439 0.09769 0.10421 0.10705 0.11023 0.12385 0.13263 0.15256 0.15528 0.16354 0.18598 0.19597 0.20039 0.21193 0.22525 0.22999 0.25611 0.26338 0.27453 0.27918 0.28120 0.28580 0.28932 0.30135 0.31069 0.31452 0.31626 0.32623 0.33626 0.34523 0.35228 0.35800 0.36098 0.36497 0.37602 0.37954 0.40079 0.40936 0.43173 0.44781 0.45684 0.47560 0.49433 0.51275 0.52495 0.53087 0.54092 0.55687 0.56434 0.60056 0.61163 0.62259 0.63654 0.64607 0.64996 0.65934 0.68330 0.70683 0.72288 0.72750 0.74489 0.74949 0.77074 0.78761 0.79334 0.80799 0.82501 0.83590 0.85438 0.87046 0.87449 0.91376 0.91849 0.94307 0.94701 0.95483 0.98971 1.02496 1.04387 1.08377 1.09919 1.12541 1.13047 1.16033 1.21814 1.25372 1.27138 1.33940 1.38529 1.40652 1.42492 1.52300 1.57208 1.65759 1.72401 5.02256 5.08181 5.12920 7.31161 22.21240 22.36970 22.48734 22.50042 22.52402 22.58110 22.58517 22.62655 22.71412 31.31624 41.38411 41.39227 41.42404 41.44938 41.46736 41.53061 191.54955 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 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7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74108 1.22730 0.97846 1.00436 1.16198 0.55043 1.79748 1.79620 1.79600 0.20971 0.20825 0.20907 0.69753 0.69826 0.68647 0.54103 0.30917 0.40110 1.13278 0.85891 0.98216 0.96266 1.01705 1.26808 1.01213 0.27995 0.44819 0.31998 1.13273 0.85901 0.96796 0.96560 1.02651 1.21842 1.05356 0.30611 0.45855 0.41365 1.13289 0.85884 0.98537 1.01440 1.18532 0.83933 1.22841 0.47274 0.28860 0.48328 1.13289 0.85885 0.98432 1.01657 1.21526 1.08688 0.95108 0.49316 0.41982 0.34016 1.13277 0.85880 0.99330 0.93143 0.93627 1.29613 1.04979 0.22987 0.42963 0.33329 1.13278 0.85880 0.99387 0.93043 1.26925 1.03279 0.97979 0.40825 0.28603 0.29343 1.15966 0.83047 0.89544 0.64458 0.97002 0.98289 0.95583 0.14548 0.18611 0.20420 1.17442 0.81409 0.76718 0.50549 0.90147 0.90363 0.76099 0.03851 0.10512 0.05189 1.17440 0.81428 0.76579 0.60519 0.88043 0.92940 0.78483 0.08007 0.19429 0.12251 1.17441 0.81419 0.75195 0.62033 0.74186 0.91915 0.93614 0.03850 0.13740 0.12967 1.17444 0.81388 0.75219 0.57794 0.79943 0.92605 0.85051 -0.00310 -0.00826 0.10811 1.17436 0.81398 0.75604 0.58201 0.87137 0.90966 0.83992 0.06717 0.17289 0.18094 1.17442 0.81403 0.76084 0.56166 0.90603 0.89918 0.79696 0.09527 0.14136 0.08584 1.17442 0.81397 0.77141 0.35279 0.85787 0.82485 0.88509 -0.08563 -0.03361 0.02845 1.17441 0.81413 0.75916 0.53034 0.87522 0.89796 0.83162 -0.01820 0.11645 0.18350 1.17441 0.81405 0.76021 0.56699 0.93234 0.86308 0.81069 0.16419 0.09595 0.16250 0.51284 0.23242 0.51250 0.26522 0.51260 0.25502 0.50987 0.25240 0.50537 0.26021 0.49652 0.16940 0.50442 0.19894 0.51126 0.23013 0.50442 0.19779 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 S O O O O O O N C C C C C C C C C H H H H H H H H H 0.986120 -0.281878 -0.402093 -0.489176 -0.498994 -0.191285 -0.185414 0.025332 -0.022781 -0.351193 -0.263588 0.008819 -0.368344 -0.235582 0.410392 -0.164600 -0.344410 0.254743 0.222286 0.232379 0.237726 0.234418 0.334087 0.296638 0.258613 0.297785 0.00000 4.55899574e-01 4.15290364e-01 -6.45613293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1588 1.0556 -1.6410 2.2693 -102.8130 -105.4241 -117.4650 -25.1483 10.9256 -6.8655 5.7544 3.1433 -8.8976 -25.1483 10.9256 -6.8655 148.5004 -47.5553 1.1382 14.8537 0.4256 29.7764 -46.7810 -6.3697 -29.1173 5.3980 -5336.3658 -1299.7375 -903.3823 -312.4771 134.0062 -44.9434 -119.7769 59.0041 -105.1092 -1113.6615 -1140.0563 -341.5455 -56.5452 0.9674 21.3257 0 -1251.0984459 4.213E-9 1.73E-5 4.2782356,2.3369482,-6.6151838,-18.6971334,8.1228955,-5.1043219 C01 [X(C9H9N1O6S1)] 0.4558996 0.4152904 -0.6456133 @ -0.000015950 -0.000044853 -0.000073959 0.000007899 -0.000000311 -0.000012377 -0.000046281 0.000023599 0.000017843 0.000003960 0.000022433 0.000018592 -0.000011862 -0.000020998 0.000030449 -0.000008427 0.000006359 -0.000015686 -0.000000838 -0.000007463 -0.000009836 -0.000000257 -0.000005144 -0.000010238 -0.000015052 0.000026516 0.000012679 0.000005478 -0.000004728 0.000007387 0.000031828 -0.000029973 0.000001002 0.000055948 0.000003119 0.000035484 -0.000014352 -0.000006757 -0.000014100 -0.000011625 0.000005778 -0.000001441 0.000009860 0.000012165 -0.000001932 0.000005416 0.000008382 0.000006897 -0.000003978 0.000004015 -0.000005038 -0.000004051 0.000005385 -0.000005417 0.000002155 0.000001690 0.000001184 -0.000001225 0.000000118 -0.000004643 -0.000002368 -0.000005529 0.000009319 0.000003629 -0.000009785 0.000003101 -0.000000850 -0.000002253 -0.000006557 0.000002771 0.000001763 0.000011669 0.000005422 0.000009321 0.000007052 0.000002750 0.000007151 -0.000001434 250.1643999999999 AuxInfo=1/0/N:16,17,14,13,10,11,15,9,12,8,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s8s13;s14;s15s16;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000286836 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H9NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.1643999999999 0 1 AuxInfo=1/0/N:16,17,14,13,10,11,15,9,12,8,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s8s13;s14;s15s16;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16546.inp" -scrdir="/scratch/" chk=000286836-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286836 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000032 0.082913 0.033191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.753065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.3268321329 196 456 196 67 67 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 0 250.1643999999999 AuxInfo=1/0/N:16,17,14,13,10,11,15,9,12,8,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s8s13;s14;s15s16;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.004881 0.000000 1.867931 3.202094 0.000000 1.617569 5.556928 2.861714 0.000000 1.621130 5.699428 2.824655 2.815796 0.000000 6.452527 9.259164 6.874756 7.576440 6.643761 0.000000 5.373176 8.224300 5.793291 6.770701 5.095616 2.282597 0.000000 5.309458 8.271615 5.767930 6.540947 5.394572 1.288920 1.288206 0.000000 4.085027 1.507024 2.387344 4.933759 4.454541 8.495845 7.184435 7.399205 0.000000 5.388800 1.507355 3.765989 6.008627 5.691899 9.966195 8.628208 8.880643 1.501014 0.000000 2.804383 2.566781 1.486230 3.527671 3.236375 8.174987 6.851734 7.014992 1.510331 2.606208 0.000000 1.879713 5.821248 2.768059 2.858378 2.877428 4.761485 4.159811 3.750421 5.058408 6.504731 4.152407 0.000000 2.819671 6.401465 3.499395 4.095050 3.153839 3.645601 2.763445 2.492731 5.477123 6.974119 4.785916 1.399337 0.000000 2.821493 6.289488 3.529731 3.126370 4.113416 5.028202 5.036029 4.302799 5.826232 7.199818 4.960383 1.404597 2.480544 0.000000 4.118569 7.361122 4.672982 5.208734 4.544422 2.379995 2.381001 1.490879 6.580487 8.077986 6.037387 2.381669 1.410274 2.811931 0.000000 4.138404 7.276014 4.711023 4.520057 5.258647 4.185958 4.813422 3.794104 6.879386 8.279608 6.186885 2.412878 2.855337 1.414368 2.433059 0.000000 4.660854 7.768579 5.193474 5.405558 5.442952 2.775525 3.653048 2.502356 7.218375 8.681907 6.656595 2.781348 2.474239 2.451344 1.411904 1.410964 0.000000 4.289699 2.194153 2.634555 5.413366 4.509320 7.831939 6.463214 6.758161 1.096932 2.249681 2.213600 4.956126 5.103345 5.828045 6.114010 6.730239 6.862144 0.000000 5.573759 2.204916 4.155672 5.949293 5.855393 10.706482 9.339862 9.584835 2.253143 1.097649 2.815051 6.914818 7.517043 7.574246 8.698475 8.756770 9.271565 3.179857 0.000000 6.283556 2.210880 4.632368 7.027760 6.455590 10.384795 8.988232 9.324818 2.248531 1.096289 3.546844 7.293037 7.610779 8.040896 8.658802 9.040800 9.327774 2.569049 1.859155 0.000000 3.175455 2.683786 2.134271 3.368212 3.801533 8.995209 7.789103 7.861216 2.165243 2.757549 1.105037 4.670820 5.526480 5.266761 6.764747 6.571025 7.232762 3.114311 2.583189 3.828615 0.000000 2.844977 3.472823 2.131536 3.714596 2.685632 8.252358 6.687523 7.023054 2.161046 3.099508 1.109517 4.366359 4.821986 5.384455 6.167448 6.620775 6.962518 2.611629 3.205420 3.894207 1.819493 0.000000 2.965743 6.396916 3.585109 4.441449 2.739034 3.992215 2.443574 2.713615 5.276892 6.748148 4.632705 2.194497 1.094150 3.476055 2.187752 3.949395 3.465253 4.810832 7.301272 7.304152 5.491742 4.448881 0.000000 2.922777 6.165131 3.596416 2.665657 4.410882 6.104679 6.100929 5.396947 5.863481 7.117323 4.903238 2.174387 3.458881 1.094593 3.906085 2.198267 3.453791 6.060871 7.364926 8.041884 4.976273 5.426637 4.364468 0.000000 4.996239 7.863737 5.506654 5.114318 6.225570 4.843547 5.782402 4.674035 7.634142 8.971979 6.963126 3.409114 3.949067 2.174822 3.426933 1.093730 2.174117 7.548950 9.419496 9.755648 7.234547 7.485913 5.043119 2.534060 0.000000 5.753616 8.660850 6.228339 6.467481 6.491629 2.423932 3.969468 2.691510 8.167232 9.620763 7.691353 3.874080 3.449476 3.452579 2.166187 2.193317 1.093186 7.749841 10.255601 10.219385 8.280943 8.011424 4.347885 4.376346 2.532424 0.000000 C9H9NO6S 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 0 250.1643999999999 AuxInfo=1/0/N:16,17,14,13,10,11,15,9,12,8,6,7,4,5,2,3,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s8s13;s14;s15s16;s9;s10;s10;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6310934 0.2016989 0.1845004 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39723 LenC2= 6621 LenP2D= 21163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.68D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1250.37749939413 -1250.43921567775 -0.061716283617 -1244.10302465230 6.336191025442 -1250.40025004936 -6.297225397052 -1248.81163166932 1.588618380040 -1251.03001269902 -2.218381029705 -1250.92111184006 0.108900858962 -1251.08007087770 -0.158959037639 -1251.09020684421 -0.010135966517 -1251.09647046060 -0.006263616390 -1251.09766268680 -0.001192226192 -1251.09822432253 -0.000561635736 -1251.09829739587 -0.000073073334 -1251.09836106444 -0.000063668577 -1251.09839741374 -0.000036349299 -1251.09840036392 -0.000002950181 -1251.09844050026 -0.000040136337 -1251.09843963956 0.000000860697 -1251.09844062546 -0.000000985892 -1251.09844074780 -0.000000122344 -1251.09844085069 -0.000000102894 -1251.09844087230 -0.000000021605 -1251.09844087378 -0.000000001481 -1251.09844087419 -0.000000000406 -1251.09844087418 0.000000000009 -1251.09844087421 -0.000000000036 -1251.09844087 26 1.246364124077e+03 -5.543132199957e+03 1.745342802873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201019. 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= 19306 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= 1.07D-14 1.23D-09 XBig12= 4.15D+02 9.12D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 5.24D+02 5.80D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 1.13D+00 1.98D-01. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 1.49D-03 4.65D-03. 70 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 4.52D-07 7.51D-05. 15 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 4.18D-11 5.50D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 1.18D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.200 9.378 138.090 14.813 -20.178 127.702 358.413 35.448 315.650 50.353 -78.021 341.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1276S 2018-04-16T03:25:13.000+02:00 -88.33392 -18.82546 -18.82545 -18.82266 -18.80347 -18.80271 -18.78930 -14.23633 -10.01143 -10.00281 -9.98063 -9.97953 -9.97785 -9.97749 -9.97327 -9.97032 -9.96873 -7.92483 -5.94450 -5.94323 -5.94204 -1.13574 -1.01898 -0.98112 -0.98104 -0.93720 -0.91769 -0.85847 -0.78162 -0.75553 -0.70491 -0.68012 -0.66101 -0.61521 -0.60113 -0.56668 -0.55654 -0.53186 -0.49487 -0.49277 -0.49046 -0.48743 -0.47672 -0.46433 -0.45523 -0.44673 -0.44042 -0.42941 -0.41334 -0.39234 -0.39133 -0.38122 -0.36954 -0.35932 -0.34573 -0.30497 -0.29606 -0.29546 -0.28948 -0.28806 -0.28322 -0.28065 -0.27813 -0.27465 -0.26282 -0.25751 -0.23001 -0.16397 -0.14118 -0.11330 -0.08532 -0.06018 -0.02843 -0.00739 0.01634 0.01929 0.03897 0.04642 0.05746 0.08793 0.09438 0.09769 0.10421 0.10706 0.11023 0.12385 0.13263 0.15256 0.15528 0.16354 0.18598 0.19596 0.20042 0.21193 0.22527 0.23000 0.25611 0.26339 0.27454 0.27919 0.28121 0.28579 0.28932 0.30136 0.31069 0.31452 0.31627 0.32622 0.33626 0.34524 0.35228 0.35801 0.36097 0.36497 0.37601 0.37954 0.40079 0.40935 0.43173 0.44782 0.45685 0.47560 0.49432 0.51276 0.52495 0.53088 0.54093 0.55688 0.56436 0.60056 0.61164 0.62260 0.63653 0.64608 0.64996 0.65935 0.68330 0.70681 0.72286 0.72750 0.74489 0.74949 0.77073 0.78762 0.79334 0.80798 0.82503 0.83590 0.85439 0.87046 0.87450 0.91375 0.91849 0.94308 0.94702 0.95487 0.98971 1.02495 1.04391 1.08378 1.09918 1.12541 1.13046 1.16033 1.21813 1.25374 1.27139 1.33940 1.38531 1.40653 1.42492 1.52299 1.57208 1.65761 1.72402 5.02259 5.08184 5.12919 7.31163 22.21240 22.36970 22.48734 22.50042 22.52402 22.58110 22.58517 22.62655 22.71412 31.31625 41.38412 41.39228 41.42404 41.44938 41.46737 41.53062 191.54956 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 S O O O O O O N C C C C C C C C C H H H H H H H H H 0.986185 -0.281871 -0.402173 -0.489205 -0.499022 -0.191280 -0.185408 0.025322 -0.022811 -0.351230 -0.263460 0.008717 -0.368284 -0.235565 0.410361 -0.164608 -0.344384 0.254762 0.222300 0.232389 0.237731 0.234372 0.334115 0.296644 0.258609 0.297795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O O N C C C C C C C C C 0.986185 -0.281871 -0.402173 -0.489205 -0.499022 -0.191280 -0.185408 0.025322 0.231951 0.103459 0.208643 0.008717 -0.034170 0.061078 0.410361 0.094001 -0.046590 0.00000 4.42931129e-01 2.27758983e-01 -7.41040800e-01 2.08200166e+02 9.37750781e+00 1.38090309e+02 1.48128792e+01 -2.01781995e+01 1.27702477e+02 -4.6964 0.0010 0.0019 0.0020 3.3430 7.8400 10.9252 27.7868 33.7869 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 8.2362 27.7385 33.7748 39.0357 57.8351 101.6555 107.7758 137.5810 166.4806 183.7137 202.0993 214.9650 239.0597 267.2365 342.2000 350.0026 379.2807 397.7834 406.9552 427.9180 479.7159 507.0765 516.3319 567.6044 637.2400 667.1786 689.2256 702.7628 706.9452 800.6134 811.2884 821.2591 836.2888 873.3149 918.6046 943.6598 956.1710 960.1930 965.2642 980.3021 1010.7554 1033.9893 1054.2520 1081.5623 1093.7895 1100.2071 1108.9291 1134.0693 1172.0765 1213.1596 1215.1484 1236.9199 1268.3889 1322.8042 1378.4066 1394.9030 1403.4060 1427.5057 1447.3266 1452.6686 1481.0690 1586.0559 1602.2328 2978.4286 3061.7834 3067.8251 3120.6506 3159.5500 3173.1868 3174.2930 3175.8903 3189.8641 7.0617 3.9116 7.4560 6.5729 10.7932 7.7294 6.2857 5.3162 5.6208 6.3863 6.3150 5.7627 8.2255 7.4685 7.4007 9.9956 3.3467 9.0335 4.1483 3.4352 7.5025 5.7908 7.2291 9.7667 7.3642 3.3874 9.5050 4.0079 5.7987 10.1626 3.0125 1.4339 13.0530 2.1319 5.1607 1.4290 2.2747 1.4269 2.8131 5.9186 1.3665 1.3497 1.9417 2.0237 1.5533 2.4185 1.3780 1.5615 1.1294 6.5591 1.2778 1.6187 1.3232 1.2678 8.5110 1.8478 8.5220 3.0582 2.3764 1.0861 1.1808 6.9752 7.7077 1.0581 1.1036 1.0538 1.0915 1.0890 1.0933 1.0935 1.1187 1.0982 0.0003 0.0018 0.0050 0.0059 0.0213 0.0471 0.0430 0.0593 0.0918 0.1270 0.1520 0.1569 0.2770 0.3142 0.5106 0.7214 0.2837 0.8422 0.4048 0.3706 1.0172 0.8773 1.1355 1.8539 1.7619 0.8884 2.6603 1.1662 1.7075 3.8380 1.1682 0.5698 5.3786 0.9580 2.5658 0.7497 1.2253 0.7751 1.5443 3.3511 0.8225 0.8502 1.2715 1.3947 1.0949 1.7249 0.9984 1.1832 0.9141 5.6876 1.1116 1.4591 1.2542 1.3070 9.5277 2.1183 9.8891 3.6717 2.9330 1.3503 1.5260 10.3382 11.6580 5.5301 6.0956 5.8437 6.2625 6.4049 6.4859 6.4918 6.6478 6.5836 2.7757 9.5903 1.2901 2.7757 2.4946 2.0706 6.4752 5.4579 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