Gaussian 09 GINC-KIMIK2025 CBGUSER 000070038 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,4,5,7,8,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s2s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21651.inp" -scrdir="/scratch/" chk=000070038.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070038 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R27 1 1 2 2 3 4 4 4 5 5 5 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 25 8 26 6 6 7 9 6 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.3629 0.9726 1.3629 0.9726 1.239 1.4563 1.3948 1.3949 1.4931 1.3762 1.3774 1.395 1.3949 1.3948 1.0855 1.3949 1.0859 1.3949 1.0867 1.3948 1.0868 1.3948 1.0861 1.3948 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 6 7 6 6 8 3 3 4 1 1 4 2 2 5 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 7 9 9 8 10 10 4 5 5 4 11 11 5 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 109.0759 109.0764 120.8922 119.1097 119.9981 119.5837 117.7623 122.654 120.1908 117.4608 122.3483 120.896 119.105 119.999 122.2121 119.1026 118.6852 120.0017 122.6768 117.3215 118.657 121.6461 119.6969 120.0025 120.7968 119.2007 120.0041 120.8 119.1959 120.0052 120.0373 119.9575 120.0035 120.0028 119.9936 119.9934 120.0105 119.9961 119.9961 120.0149 119.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 25 25 26 26 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 6 6 10 10 6 6 8 8 1 1 4 4 2 2 5 5 4 4 17 17 5 5 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 11 5 12 3 5 3 5 1 11 1 11 13 17 13 17 3 4 3 4 2 12 2 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 24 -179.9903 -0.0267 -179.8836 0.0805 -0.0249 -179.9953 179.9767 0.0064 -0.0302 -179.9935 179.9681 0.0049 179.9894 -0.0213 -0.009 179.9803 -89.98 89.9911 90.0214 -90.0074 -0.0273 -179.9916 179.9712 0.0069 179.9868 -0.0205 -0.0117 179.981 -179.9594 0.0243 0.0045 179.9882 -179.9663 0.0185 -0.0009 179.9839 0.0037 -179.9992 -179.9862 0.0109 0.0104 -179.9861 -179.9824 0.0211 -0.0099 179.9942 -179.9938 0.0103 0.0 179.996 -179.9851 0.011 0.0058 -179.9983 -179.9913 0.0045 -0.0048 179.9992 179.9917 -0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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= 6786 NPrTT= 35346 LenC2= 6244 LenP2D= 21275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.28D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00764 0.01487 0.01940 0.02017 0.02123 0.02154 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02162 0.02169 0.02173 0.02189 0.02239 0.02270 0.02347 0.02409 0.02906 0.05388 0.15336 0.15877 0.15979 0.15999 0.16000 0.16004 0.16008 0.16024 0.16126 0.16201 0.21456 0.21927 0.22026 0.22196 0.22780 0.23878 0.24477 0.24941 0.25282 0.26159 0.28369 0.33309 0.35188 0.35198 0.35262 0.35268 0.35269 0.35286 0.35310 0.35367 0.37328 0.40908 0.42194 0.42722 0.43670 0.44190 0.44446 0.46292 0.46437 0.46524 0.47512 0.48737 0.50509 0.51187 0.52160 0.52572 0.52974 0.54121 0.85782 RFO step: Lambda=-3.81840686D-07. 1 2 3 0.00199012 0.00000297 0.00000000 0.00000215 0.00000025 0.00000025 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.64298 1.87092 2.65026 1.87043 2.39483 2.83755 2.69189 2.68033 2.85237 2.69242 2.68483 2.67706 2.67875 2.66408 2.07086 2.66036 2.06955 2.66535 2.07532 2.66406 2.07546 2.67222 2.06848 2.67526 2.06810 2.07039 2.07027 1.93099 1.93393 2.13525 2.08239 2.06274 2.17543 2.04753 2.05859 2.11567 2.07845 2.08577 2.06076 2.12014 2.10166 2.06280 2.11465 2.10503 2.12456 2.06705 2.09145 2.12626 2.04508 2.11183 2.09837 2.09000 2.09482 2.09664 2.09110 2.09538 2.08219 2.09944 2.10155 2.08267 2.10022 2.10030 2.09654 2.08667 2.09996 2.09664 2.08623 2.10027 3.12534 0.02156 3.10335 0.00189 0.72964 -2.49997 -2.33000 0.72358 0.13353 -3.04545 -3.08914 0.01506 3.03615 -0.08799 -0.02689 3.13215 -2.54893 0.67879 0.52986 -2.52560 0.00731 3.10900 -3.07112 0.03057 -3.11850 0.01750 -0.03539 3.10061 3.10766 -0.03191 0.00475 -3.13482 3.09368 -0.03608 -0.00682 -3.13658 0.01849 -3.12134 -3.14079 0.00256 0.01589 -3.12738 -3.11989 0.02002 -0.01357 3.13273 3.12600 -0.01088 -0.01352 3.13852 3.11622 -0.01493 0.00215 3.13899 -3.14121 -0.00436 0.00912 3.14019 -3.13079 0.00027 -0.00004 -0.00003 -0.00001 0.00000 0.00015 -0.00004 -0.00003 0.00002 0.00013 -0.00006 0.00005 0.00008 0.00005 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00006 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00016 0.00018 -0.00002 0.00003 -0.00004 0.00001 -0.00016 0.00003 0.00013 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00005 0.00004 0.00003 0.00004 0.00001 -0.00004 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00006 -0.00004 0.00010 -0.00003 0.00004 0.00016 0.00042 -0.00010 -0.00006 0.00014 0.00012 0.00005 -0.00013 0.00017 -0.00007 -0.00001 0.00001 0.00008 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00006 0.00020 -0.00012 0.00015 -0.00028 0.00013 0.00003 -0.00029 0.00030 0.00031 -0.00027 -0.00004 0.00009 -0.00001 -0.00008 0.00011 0.00028 -0.00039 -0.00006 0.00026 -0.00020 0.00014 0.00001 -0.00015 0.00005 0.00015 -0.00019 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00009 0.00007 0.00002 -0.00005 0.00001 0.00003 0.00053 0.00069 0.00056 0.00047 -0.00224 -0.00173 -0.00265 -0.00215 -0.00032 -0.00048 0.00010 -0.00006 0.00031 0.00057 -0.00009 0.00017 0.00147 0.00095 0.00154 0.00103 -0.00018 -0.00009 -0.00025 -0.00015 0.00005 -0.00024 0.00012 -0.00017 -0.00005 0.00000 0.00011 0.00017 0.00027 0.00018 0.00017 0.00008 0.00019 0.00014 -0.00007 -0.00012 -0.00010 -0.00002 0.00020 0.00028 -0.00001 0.00004 -0.00007 -0.00002 -0.00015 -0.00012 -0.00005 -0.00003 -0.00013 -0.00018 -0.00008 -0.00013 0.00011 0.00009 0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00004 -0.00009 0.00004 -0.00006 0.00002 0.00003 -0.00005 -0.00002 0.00007 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00008 0.00000 0.00001 0.00000 0.00001 0.00001 0.00010 0.00006 -0.00030 0.00028 0.00000 -0.00009 0.00007 0.00005 -0.00025 0.00018 -0.00002 -0.00010 0.00006 0.00004 -0.00016 0.00012 0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00003 0.00007 -0.00003 -0.00003 0.00006 -0.00004 0.00003 0.00001 0.00003 -0.00009 0.00006 -0.00002 -0.00005 0.00007 -0.00004 -0.00002 0.00006 0.00004 -0.00009 0.00005 0.00295 0.00300 0.00261 0.00318 0.00069 -0.00056 0.00093 -0.00033 0.00042 0.00037 0.00020 0.00015 -0.00019 -0.00037 0.00005 -0.00013 -0.00085 0.00040 -0.00023 0.00102 0.00100 0.00044 0.00038 -0.00018 -0.00057 -0.00025 0.00000 0.00032 -0.00015 -0.00007 -0.00009 -0.00001 -0.00038 -0.00015 0.00020 0.00043 -0.00030 -0.00008 -0.00012 0.00010 0.00018 0.00018 -0.00016 -0.00016 -0.00016 0.00001 -0.00024 -0.00007 -0.00002 0.00001 -0.00026 -0.00022 0.00035 0.00017 0.00014 -0.00004 -0.00016 -0.00020 -0.00016 -0.00020 -0.00006 -0.00005 0.00002 -0.00003 0.00009 -0.00001 0.00000 0.00006 0.00046 -0.00016 -0.00004 0.00018 0.00007 0.00004 -0.00006 0.00017 -0.00006 -0.00004 0.00003 0.00008 0.00003 0.00010 0.00001 0.00000 0.00002 0.00001 0.00001 0.00007 0.00007 -0.00036 0.00048 -0.00011 0.00007 -0.00021 0.00017 -0.00021 -0.00011 0.00027 0.00021 -0.00021 0.00000 -0.00006 0.00011 -0.00006 0.00010 0.00030 -0.00040 -0.00011 0.00023 -0.00012 0.00011 -0.00002 -0.00009 0.00001 0.00017 -0.00018 0.00003 -0.00006 0.00004 0.00000 -0.00008 0.00008 -0.00013 0.00005 0.00008 0.00000 -0.00008 0.00008 0.00347 0.00369 0.00317 0.00364 -0.00155 -0.00229 -0.00172 -0.00247 0.00010 -0.00012 0.00031 0.00008 0.00012 0.00020 -0.00004 0.00004 0.00062 0.00136 0.00131 0.00205 0.00081 0.00035 0.00013 -0.00034 -0.00053 -0.00049 0.00012 0.00015 -0.00020 -0.00006 0.00002 0.00016 -0.00012 0.00003 0.00037 0.00051 -0.00011 0.00005 -0.00019 -0.00002 0.00007 0.00015 0.00003 0.00011 -0.00018 0.00005 -0.00031 -0.00008 -0.00017 -0.00011 -0.00031 -0.00025 0.00022 -0.00001 0.00006 -0.00017 -0.00005 -0.00011 -0.00013 -0.00019 2.64292 1.87086 2.65027 1.87041 2.39492 2.83754 2.69189 2.68039 2.85283 2.69226 2.68479 2.67724 2.67881 2.66411 2.07080 2.66053 2.06949 2.66531 2.07535 2.66414 2.07549 2.67231 2.06849 2.67526 2.06812 2.07040 2.07028 1.93106 1.93400 2.13489 2.08287 2.06263 2.17550 2.04733 2.05876 2.11545 2.07833 2.08604 2.06096 2.11993 2.10166 2.06274 2.11476 2.10497 2.12466 2.06735 2.09105 2.12616 2.04531 2.11171 2.09848 2.08998 2.09472 2.09664 2.09128 2.09520 2.08222 2.09938 2.10159 2.08267 2.10014 2.10038 2.09641 2.08672 2.10005 2.09663 2.08615 2.10036 3.12881 0.02525 3.10652 0.00553 0.72809 -2.50227 -2.33172 0.72111 0.13364 -3.04557 -3.08883 0.01515 3.03626 -0.08779 -0.02693 3.13220 -2.54831 0.68015 0.53117 -2.52355 0.00812 3.10935 -3.07099 0.03024 -3.11902 0.01701 -0.03527 3.10077 3.10746 -0.03198 0.00478 -3.13466 3.09356 -0.03605 -0.00645 -3.13607 0.01839 -3.12128 -3.14098 0.00254 0.01597 -3.12723 -3.11986 0.02013 -0.01374 3.13279 3.12569 -0.01097 -0.01368 3.13841 3.11591 -0.01519 0.00237 3.13898 -3.14115 -0.00453 0.00907 3.14008 -3.13092 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000039 0.008928 0.001990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.012391e-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 R27 1 1 2 2 3 4 4 4 5 5 5 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 25 8 26 6 6 7 9 6 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.3986 0.99 1.4025 0.9898 1.2673 1.5016 1.4245 1.4184 1.5094 1.4248 1.4208 1.4166 1.4175 1.4098 1.0959 1.4078 1.0952 1.4104 1.0982 1.4098 1.0983 1.4141 1.0946 1.4157 1.0944 1.0956 1.0955 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 8 6 6 7 6 6 8 3 3 4 1 1 4 2 2 5 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 7 9 9 8 10 10 4 5 5 4 11 11 5 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 110.6377 110.8061 122.3407 119.312 118.1864 124.643 117.3151 117.9484 121.2189 119.0862 119.5058 118.0726 121.4752 120.4165 118.1898 121.1605 120.6092 121.7281 118.4331 119.8312 121.8259 117.1744 120.9989 120.2278 119.7479 120.0241 120.1285 119.8113 120.0566 119.3008 120.2891 120.4101 119.328 120.3335 120.3384 120.1229 119.5575 120.319 120.1285 119.5321 120.3367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 25 25 26 26 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 6 6 10 10 6 6 8 8 1 1 4 4 2 2 5 5 4 4 17 17 5 5 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 11 5 12 3 5 3 5 1 11 1 11 13 17 13 17 3 4 3 4 2 12 2 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 179.0689 1.2352 177.8088 0.108 41.8051 -143.238 -133.4991 41.4579 7.651 -174.4915 -176.9944 0.8631 173.9584 -5.0416 -1.5408 179.4592 -146.0431 38.8918 30.3588 -144.7063 0.4188 178.1327 -175.9622 1.7518 -178.6767 1.0028 -2.0275 177.652 178.0556 -1.8286 0.2722 -179.612 177.2548 -2.0675 -0.3906 -179.7128 1.0596 -178.8395 -179.9541 0.1467 0.9107 -179.1856 -178.7567 1.147 -0.7773 179.4925 179.1066 -0.6236 -0.7745 179.8239 178.5461 -0.8556 0.123 179.8511 -179.978 -0.2498 0.5227 179.9194 -179.3811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,4,5,7,8,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s2s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.986387 0.000000 2.527545 3.371436 0.000000 2.398942 3.547686 2.338940 0.000000 4.336488 2.398151 2.338910 2.583985 0.000000 2.843413 2.843537 1.238984 1.456305 1.493079 0.000000 1.362862 4.569334 2.798316 1.394774 3.856397 2.480317 0.000000 5.156788 1.362947 3.188827 3.414383 1.376173 2.480314 4.663393 0.000000 3.667121 3.803875 3.584520 1.394902 2.934106 2.458263 2.415906 3.561494 0.000000 5.125040 3.667228 3.165106 3.389764 1.377419 2.458152 4.634087 2.415926 3.545040 0.000000 2.377549 5.572814 4.191556 2.415961 4.999943 3.755782 1.394951 5.732703 2.789639 5.704080 0.000000 6.517465 2.377542 4.440289 4.667393 2.383777 3.755710 5.980232 1.394892 4.577251 2.789658 6.993562 0.000000 4.152435 4.964520 4.752515 2.415977 4.328481 3.741160 2.789686 4.878541 1.394804 4.860857 2.415878 5.839270 0.000000 6.492413 4.152514 4.423347 4.649424 2.384532 3.741149 5.957426 2.789681 4.564437 1.394930 6.970121 2.415835 5.824470 0.000000 3.653215 5.739424 4.994760 2.789812 5.189588 4.246001 2.416098 5.821596 2.415952 5.797693 1.394884 6.933790 1.394824 6.913713 0.000000 7.089227 3.653203 4.941171 5.173436 2.752958 4.245914 6.529574 2.416029 5.002645 2.416003 7.534559 1.394840 6.257758 1.394780 7.418354 0.000000 4.574108 3.532335 3.946748 2.181565 2.587377 2.713260 3.416862 3.049259 1.085546 3.043696 3.874330 3.813759 2.124571 3.809272 3.380845 4.141420 0.000000 4.921485 4.551847 3.238048 3.424744 2.155475 2.672270 4.491344 3.402036 3.680108 1.085919 5.516356 3.875566 4.878520 2.150798 5.678383 3.397994 3.381891 0.000000 2.626890 6.465724 4.871055 3.406069 5.972566 4.640376 2.163135 6.709161 3.876288 6.678529 1.086724 8.005625 3.395262 7.979979 2.146101 8.568778 4.960745 6.426128 0.000000 7.290647 2.626915 5.272244 5.486480 3.377148 4.640402 6.758135 2.163166 5.339118 3.876366 7.723326 1.086785 6.517882 3.395233 7.619430 2.146061 4.567564 4.962249 8.721879 0.000000 5.238512 5.507054 5.704739 3.400457 4.945168 4.611190 3.875777 5.367932 2.154452 5.355533 3.399847 6.137212 1.086091 6.126319 2.153622 6.482610 2.436828 5.424696 4.289599 6.742292 0.000000 7.240078 5.238586 5.237804 5.450121 3.372220 4.610831 6.712014 3.875764 5.311871 2.154193 7.675379 3.400032 6.486507 1.086083 7.577805 2.153960 4.555084 2.475997 8.669310 4.289873 6.718181 0.000000 4.528980 6.713802 6.061381 3.875932 6.247139 5.332107 3.400418 6.837837 3.400160 6.814330 2.154263 7.907133 2.154055 7.886787 1.086120 8.381275 4.270405 6.666337 2.468309 8.552649 2.480167 8.510187 0.000000 8.175259 4.528950 6.004894 6.233660 3.839036 5.331979 7.599852 3.400334 5.972647 3.400144 8.571609 2.154236 7.168400 2.153907 8.383725 1.086078 5.044387 4.293987 9.617013 2.468268 7.288654 2.480576 9.312944 0.000000 0.972605 5.846166 3.474115 3.197326 5.296378 3.804539 1.915664 6.094169 4.331540 6.061378 2.378198 7.462739 4.555002 7.436022 3.767700 8.048015 5.318016 5.799827 2.197437 8.213477 5.621849 8.159207 4.466848 9.133791 0.000000 5.916609 0.972576 4.302711 4.472046 3.189093 3.804625 5.489251 1.915723 4.582432 4.331618 6.423834 2.378204 5.668514 4.555033 6.501289 3.767669 4.192520 5.300830 7.310892 2.197466 6.093097 5.621975 7.426000 4.466816 6.751422 0.000000 1.0674833 0.3472596 0.3203363 -9.96767 -9.91770 -9.91292 -9.91253 -9.91214 -9.90727 -9.90663 -9.90589 -9.90531 -9.90405 -9.89852 -0.99812 -0.99613 -0.94811 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79574 -18.79563 -18.73245 -9.97678 -9.97104 -9.96767 -9.91770 -9.91292 -9.91253 -9.91214 -9.90727 -9.90663 -9.90589 -9.90531 -9.90405 -9.89852 -0.99812 -0.99613 -0.94811 -0.79734 -0.79137 -0.71500 -0.69417 -0.68586 -0.68174 -0.59606 -0.58321 -0.58057 -0.55621 -0.51834 -0.50818 -0.49123 -0.46378 -0.43315 -0.43154 -0.42614 -0.40573 -0.40170 -0.39418 -0.38257 -0.37254 -0.36165 -0.34750 -0.33131 -0.32767 -0.32489 -0.31434 -0.30420 -0.30391 -0.29936 -0.29881 -0.23960 -0.23441 -0.20715 -0.20301 -0.17475 -0.08115 -0.04133 -0.03397 -0.02203 0.00558 0.03627 0.03854 0.09013 0.09474 0.10814 0.11874 0.12442 0.13234 0.13812 0.14592 0.14894 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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 0.85936 0.95637 0.88390 1.10789 1.06862 1.29131 0.27178 0.28391 0.50225 1.13222 0.85950 0.94647 0.88155 1.20298 1.29398 0.98969 0.40805 0.49459 0.19378 1.13252 0.85912 0.97932 0.85893 1.36959 1.07484 0.93177 0.41915 0.19514 0.33593 1.17422 0.81382 0.75468 0.39062 0.90839 0.93298 0.82678 -0.08542 -0.16183 0.24424 1.17419 0.81379 0.75236 0.37698 0.91027 0.83763 0.92753 -0.05468 0.19820 -0.12235 1.17449 0.81361 0.78923 0.37074 0.94241 0.87582 0.70137 0.07262 0.06435 0.18463 1.17437 0.81379 0.77698 0.29513 0.98029 0.78848 0.79850 -0.02412 0.02166 0.17400 1.17432 0.81381 0.77327 0.28666 0.91915 0.83337 0.83402 0.00160 0.16319 0.00534 1.17437 0.81391 0.75723 0.54726 0.95819 0.92827 0.73884 0.12845 0.03495 0.21450 1.17434 0.81398 0.75405 0.51777 0.91140 0.78962 0.93877 0.08777 0.20848 0.15418 1.17427 0.81407 0.74484 0.53447 0.91936 0.92794 0.81491 0.12754 0.10967 0.27531 1.17428 0.81407 0.74470 0.53185 0.89479 0.82908 0.93494 0.09599 0.24720 0.17536 1.17433 0.81412 0.75081 0.51608 0.91517 0.94397 0.78080 -0.03449 0.16858 0.25076 1.17435 0.81414 0.75144 0.51186 0.89943 0.80183 0.93420 0.03923 0.21813 0.11204 1.17441 0.81408 0.75972 0.50819 0.94610 0.92609 0.74216 0.08831 0.02073 0.22751 1.17438 0.81411 0.75632 0.50970 0.91900 0.78860 0.91555 0.15144 0.21863 -0.03086 0.51744 0.22328 0.51848 0.22171 0.51808 0.25718 0.51897 0.26048 0.51994 0.24515 0.52015 0.24419 0.51983 0.24428 0.52003 0.24780 0.49573 0.15219 0.49246 0.14843 -0.9502 -3.8380 -1.1005 4.1041 -62.9351 -97.7109 -84.4868 -5.9028 -5.5743 -0.2083 18.7758 -16.0000 -2.7758 -5.9028 -5.5743 -0.2083 -58.1062 -19.1292 -14.3689 -25.4731 10.2111 -17.1366 38.3844 4.7089 -4.4468 -5.2451 -2870.6796 -829.2217 -419.1528 -164.0207 -46.6591 20.0005 0.8542 -57.9921 -5.7645 -629.8735 -610.8853 -240.7303 -1.2719 4.8801 -12.5384 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 0 204.13729999999993 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,4,5,7,8,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s2s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.292439 0.000000 2.894746 4.096882 0.000000 2.420819 2.916371 2.415228 0.000000 4.220303 2.425839 2.396688 2.601067 0.000000 2.890956 2.945340 1.267290 1.501566 1.509408 0.000000 1.398604 3.740965 3.034383 1.424486 3.840490 2.563659 0.000000 4.790875 1.402455 3.656574 3.170796 1.424768 2.598710 4.312901 0.000000 3.707293 3.091518 3.562009 1.418367 3.075687 2.520276 2.439182 3.356351 0.000000 5.307633 3.711872 2.849822 3.795972 1.420751 2.502996 5.041380 2.438426 4.182030 0.000000 2.456008 4.531788 4.387664 2.465639 5.022534 3.854894 1.416642 5.312221 2.811866 6.257554 0.000000 6.180664 2.456345 4.818051 4.554683 2.469027 3.884132 5.727940 1.417532 4.561596 2.812892 6.687120 0.000000 4.231166 4.023138 4.767474 2.470286 4.465932 3.828166 2.833348 4.574502 1.409768 5.585370 2.447619 5.722730 0.000000 6.587853 4.233193 4.234953 5.009022 2.471830 3.819984 6.293202 2.831918 5.198470 1.407802 7.458435 2.448493 6.557737 0.000000 3.738429 4.655505 5.096006 2.847928 5.274852 4.345580 2.451134 5.423206 2.436862 6.483459 1.410442 6.688183 1.414077 7.571702 0.000000 6.956384 3.738641 5.048914 5.311745 2.850633 4.357310 6.576924 2.450093 5.349467 2.436897 7.637998 1.409759 6.609835 1.415688 7.654213 0.000000 4.582567 3.087243 3.790970 2.166284 2.749743 2.699300 3.428199 2.984000 1.095853 3.644668 3.907704 3.966311 2.173787 4.484396 3.431516 4.611761 0.000000 5.309902 4.574326 2.520698 4.005646 2.153860 2.639247 5.151590 3.418312 4.513619 1.095159 6.400702 3.907576 5.894321 2.183888 6.710951 3.438731 4.072251 0.000000 2.702643 5.389001 5.111095 3.458015 5.970790 4.740475 2.181021 6.250858 3.910016 7.204238 1.098213 7.633369 3.442766 8.429876 2.178421 8.612528 5.005840 7.302132 0.000000 6.808224 2.700832 5.776462 5.246963 3.461152 4.776628 6.323280 2.182567 5.144702 3.911049 7.155737 1.098286 6.143989 3.444014 7.081866 2.178216 4.590200 5.005575 8.065434 0.000000 5.325672 4.618891 5.675261 3.458416 5.120034 4.695226 3.927916 5.109213 2.177650 6.137625 3.441457 6.082804 1.094591 6.967928 2.182825 6.936070 2.506975 6.491595 4.349575 6.416541 0.000000 7.453359 5.327383 4.894717 5.931087 3.460095 4.679161 7.210164 3.926297 6.116032 2.176188 8.395789 3.441432 7.472030 1.094391 8.509056 2.183347 5.361034 2.524612 9.364045 4.349793 7.844357 0.000000 4.623287 5.577487 6.165334 3.943494 6.346102 5.440667 3.440471 6.421016 3.433866 7.550686 2.171237 7.639138 2.182694 8.608638 1.095606 8.641180 4.342783 7.779529 2.500431 7.954288 2.521224 9.544701 0.000000 8.028749 4.622649 6.118034 6.384055 3.946137 5.452735 7.648977 3.439690 6.344672 3.433586 8.679613 2.170296 7.554265 2.184282 8.640516 1.095542 5.551040 4.352896 9.656616 2.499888 7.794727 2.521809 9.597880 0.000000 0.990046 5.058392 3.825939 3.257796 5.197539 3.874867 1.977971 5.691813 4.414799 6.297080 2.503228 7.078800 4.684997 7.572344 3.905326 7.908305 5.375527 6.280484 2.320723 7.642956 5.764337 8.439429 4.615073 8.972588 0.000000 5.125799 0.989792 5.066377 3.847974 3.262804 3.928796 4.581978 1.983108 3.856891 4.418332 5.223211 2.504108 4.611950 4.686447 5.242172 3.905188 3.780604 5.368129 6.026496 2.319584 5.068403 5.764946 6.061526 4.613922 5.816728 0.000000 1.0734202 0.3503443 0.3100676 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= 178 178 178 178 178 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 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= 6786 NPrTT= 35346 LenC2= 6241 LenP2D= 21188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.71D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.801168889004 -725.894945143561 -0.093776254557 -725.967751742458 -0.072806598896 -723.734289978625 2.233461763833 -725.814533162856 -2.080243184231 -726.070889419717 -0.256356256862 -726.085606758823 -0.014717339106 -726.089392986576 -0.003786227753 -726.089784762259 -0.000391775683 -726.089791546528 -0.000006784269 -726.089792746298 -0.000001199770 -726.089907073396 -0.000114327097 -726.089907522385 -0.000000448989 -726.089907365147 0.000000157238 -726.089907572964 -0.000000207817 -726.089907580039 -0.000000007074 -726.089907580475 -0.000000000436 -726.089907580547 -0.000000000072 -726.089907580543 0.000000000004 -726.089907581 19 7.238127283551e+02 -3.745029094004e+03 1.270689482165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73829149e-01 -1.50997498e+00 -4.32981205e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011503898 0.019643963 0.002563058 -0.028612028 0.011826671 -0.011728013 0.005160059 0.045515793 0.006161028 0.024515619 -0.005248780 0.001417029 -0.042750602 0.003262016 0.000035665 0.003169704 -0.001194596 -0.005152955 -0.015565873 -0.000769437 -0.000596392 0.028597238 -0.010759288 -0.002393046 -0.006608733 -0.018144763 -0.002157928 0.013265551 -0.007105100 0.014833219 -0.011006144 -0.009628515 -0.001360388 0.014074253 -0.004839183 -0.000971579 0.005023461 -0.014471383 -0.001260285 0.008050197 -0.003965510 0.016313802 -0.009861267 -0.002280108 -0.000615784 0.009251292 -0.004051460 -0.001281363 0.008169865 0.003633920 0.000693081 -0.005341649 0.001513107 0.003234768 -0.006622892 0.004743638 0.000182317 0.003586238 -0.000548634 -0.007817529 0.000401022 -0.006095359 -0.000558720 0.002953508 -0.001649764 0.005333706 -0.005544365 -0.003177809 -0.000467610 0.005749132 -0.002504266 -0.000396604 -0.017594411 0.007118276 -0.000163102 0.006036927 -0.000823427 -0.013846374 0.045515793 0.011606610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.113915828545 -726.113950063574 -0.000034235029 -726.113947919307 0.000002144267 -726.113950433483 -0.000002514176 -726.113950463614 -0.000000030131 -726.113950490245 -0.000000026631 -726.113950490999 -0.000000000754 -726.113950491083 -0.000000000084 -726.113950491096 -0.000000000013 -726.113950491 9 7.225845336391e+02 -3.720041285285e+03 1.259025479816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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 1.13232 0.85940 0.95169 0.89851 1.13705 1.02013 1.29452 0.33701 0.27230 0.49735 1.13231 0.85940 0.94915 0.90387 1.16884 1.29853 0.98592 0.40827 0.51270 0.20417 1.13256 0.85911 0.97811 0.87840 1.35041 0.99996 1.00551 0.43679 0.27879 0.27703 1.17430 0.81386 0.75074 0.45099 0.88149 0.91263 0.82624 -0.07396 -0.16532 0.16453 1.17431 0.81389 0.74802 0.45789 0.90436 0.81934 0.89561 -0.05926 0.23101 -0.15777 1.17458 0.81374 0.78600 0.40039 0.92434 0.76858 0.78275 0.06067 0.12960 0.12087 1.17446 0.81384 0.77344 0.35948 0.94122 0.76326 0.81879 0.01577 0.01843 0.16337 1.17447 0.81380 0.77245 0.36740 0.86513 0.80755 0.84832 -0.00164 0.18455 -0.01487 1.17441 0.81396 0.75619 0.55549 0.92559 0.91250 0.76382 0.14684 0.05269 0.22408 1.17442 0.81400 0.75688 0.55484 0.90992 0.74606 0.94247 0.02920 0.20796 0.19758 1.17432 0.81413 0.74389 0.54127 0.89698 0.91827 0.82121 0.13636 0.09812 0.26107 1.17432 0.81413 0.74454 0.53376 0.89330 0.81700 0.92578 0.04828 0.26632 0.17436 1.17437 0.81418 0.75068 0.52342 0.89178 0.93367 0.79348 0.00051 0.15762 0.22599 1.17437 0.81417 0.75050 0.53365 0.91807 0.78491 0.91513 0.07836 0.22926 0.05843 1.17444 0.81413 0.75809 0.52456 0.91664 0.91057 0.76868 0.10448 0.00971 0.22312 1.17444 0.81412 0.75901 0.52754 0.92988 0.75640 0.90761 0.13021 0.22299 -0.02084 0.51534 0.23929 0.51086 0.21668 0.51321 0.26955 0.51274 0.26905 0.51564 0.25477 0.51508 0.25100 0.51575 0.25647 0.51537 0.25388 0.48500 0.15973 0.48326 0.15887 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 C C C C C C C C C C C C C H H H H H H H H H H -0.400271 -0.423170 -0.196690 0.264495 0.172600 0.038486 0.157937 0.182840 -0.325578 -0.333328 -0.405620 -0.391788 -0.265708 -0.256856 -0.204420 -0.201368 0.245371 0.272454 0.217238 0.218204 0.229585 0.233917 0.227782 0.230744 0.355267 0.357877 0.00000 1.21542817e-01 -1.03394232e+00 -1.57220967e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3089 -2.6280 -3.9962 4.7928 -66.2126 -92.5728 -88.6528 -5.9856 2.5006 -2.7800 16.2668 -10.0934 -6.1734 -5.9856 2.5006 -2.7800 -23.0124 16.3943 -55.8046 -29.4755 21.9136 -30.1932 34.2799 -2.0272 -26.3708 6.6920 -2971.5360 -669.7972 -586.4311 -176.6658 -38.7528 -31.3007 -122.0226 -158.8322 -114.0964 -639.4534 -654.2917 -258.1589 -15.5525 -27.1758 -12.5585 0 -726.1139505 8.965E-9 5.612E-5 12.0939861,-7.5041795,-4.5898065,-4.4501682,1.8591359,-2.0668425 C01 [X(C13H10O3)] 0.1215428 -1.0339423 -1.5722097 @ -0.000012587 -0.000032955 -0.000081794 0.000025054 0.000049415 -0.000007092 -0.000097422 0.000065727 0.000127031 0.000039542 -0.000082762 0.000136879 0.000126358 -0.000018438 -0.000109288 -0.000058487 0.000041115 -0.000255125 0.000099089 0.000112575 0.000077443 -0.000076628 -0.000015664 0.000074988 -0.000049742 0.000032153 -0.000010165 0.000001955 -0.000006624 0.000074584 -0.000019432 -0.000083503 -0.000037512 0.000025338 -0.000000403 0.000006704 0.000057082 -0.000029403 0.000001199 0.000015570 0.000007212 0.000003177 -0.000074060 0.000041519 -0.000011457 0.000008951 -0.000010033 -0.000015567 -0.000024201 -0.000025908 -0.000010908 0.000000393 -0.000000361 -0.000018346 -0.000010033 0.000012346 -0.000004190 0.000016610 0.000000465 -0.000006508 0.000010379 -0.000002403 0.000006634 -0.000002871 -0.000001519 0.000011762 -0.000006270 0.000002448 0.000003567 0.000001230 -0.000004948 -0.000012051 0.000014015 -0.000007323 0.000054101 -0.000009833 -0.000042729 0.000001935 204.13729999999993 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,4,5,7,8,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s2s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000070038 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,4,5,7,8,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s2s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22628.inp" -scrdir="/scratch/" chk=000070038-Freq.chk nprocshared=8 mem=31GB #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 000070038 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000238 0.000056 0.027937 0.008692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.014255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.3173295281 180 424 180 56 56 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 0 204.13729999999993 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,4,5,7,8,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s2s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.292438 0.000000 2.894746 4.096882 0.000000 2.420819 2.916371 2.415227 0.000000 4.220302 2.425839 2.396688 2.601066 0.000000 2.890956 2.945340 1.267290 1.501566 1.509408 0.000000 1.398604 3.740964 3.034382 1.424487 3.840490 2.563659 0.000000 4.790875 1.402456 3.656574 3.170796 1.424768 2.598710 4.312901 0.000000 3.707293 3.091518 3.562009 1.418367 3.075686 2.520276 2.439182 3.356351 0.000000 5.307633 3.711872 2.849822 3.795972 1.420751 2.502996 5.041379 2.438426 4.182030 0.000000 2.456008 4.531787 4.387665 2.465639 5.022534 3.854894 1.416642 5.312221 2.811866 6.257554 0.000000 6.180664 2.456345 4.818050 4.554682 2.469027 3.884132 5.727940 1.417531 4.561597 2.812892 6.687120 0.000000 4.231166 4.023138 4.767474 2.470286 4.465932 3.828166 2.833348 4.574502 1.409768 5.585370 2.447619 5.722729 0.000000 6.587853 4.233193 4.234953 5.009021 2.471830 3.819984 6.293202 2.831917 5.198470 1.407803 7.458435 2.448493 6.557737 0.000000 3.738429 4.655504 5.096006 2.847928 5.274851 4.345580 2.451134 5.423206 2.436861 6.483459 1.410442 6.688183 1.414076 7.571701 0.000000 6.956383 3.738641 5.048913 5.311745 2.850633 4.357310 6.576923 2.450092 5.349467 2.436898 7.637998 1.409759 6.609834 1.415687 7.654212 0.000000 4.582566 3.087243 3.790970 2.166283 2.749743 2.699299 3.428198 2.984000 1.095852 3.644668 3.907704 3.966311 2.173787 4.484395 3.431516 4.611760 0.000000 5.309903 4.574327 2.520699 4.005646 2.153861 2.639248 5.151591 3.418312 4.513620 1.095159 6.400703 3.907577 5.894322 2.183889 6.710951 3.438731 4.072252 0.000000 2.702644 5.389000 5.111095 3.458015 5.970790 4.740475 2.181021 6.250858 3.910016 7.204238 1.098214 7.633369 3.442766 8.429876 2.178421 8.612528 5.005840 7.302133 0.000000 6.808224 2.700832 5.776462 5.246963 3.461152 4.776628 6.323280 2.182567 5.144701 3.911050 7.155737 1.098286 6.143989 3.444013 7.081865 2.178216 4.590200 5.005575 8.065434 0.000000 5.325673 4.618892 5.675262 3.458417 5.120035 4.695226 3.927917 5.109213 2.177650 6.137626 3.441457 6.082805 1.094591 6.967928 2.182825 6.936071 2.506975 6.491596 4.349576 6.416541 0.000000 7.453358 5.327383 4.894717 5.931087 3.460095 4.679161 7.210164 3.926297 6.116032 2.176188 8.395789 3.441431 7.472030 1.094391 8.509055 2.183346 5.361034 2.524612 9.364045 4.349792 7.844358 0.000000 4.623287 5.577487 6.165334 3.943495 6.346102 5.440666 3.440471 6.421016 3.433867 7.550686 2.171237 7.639138 2.182694 8.608638 1.095606 8.641180 4.342783 7.779530 2.500431 7.954288 2.521224 9.544702 0.000000 8.028749 4.622650 6.118034 6.384056 3.946137 5.452736 7.648977 3.439690 6.344673 3.433587 8.679613 2.170296 7.554265 2.184282 8.640516 1.095542 5.551041 4.352897 9.656616 2.499889 7.794727 2.521808 9.597881 0.000000 0.990046 5.058392 3.825939 3.257796 5.197539 3.874867 1.977971 5.691813 4.414799 6.297080 2.503228 7.078799 4.684997 7.572344 3.905326 7.908305 5.375527 6.280484 2.320722 7.642956 5.764337 8.439429 4.615072 8.972588 0.000000 5.125799 0.989792 5.066377 3.847975 3.262804 3.928796 4.581978 1.983108 3.856891 4.418333 5.223212 2.504108 4.611950 4.686447 5.242172 3.905188 3.780604 5.368130 6.026496 2.319584 5.068404 5.764946 6.061526 4.613923 5.816728 0.000000 C13H10O3 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 0 204.13729999999993 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,4,5,7,8,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4s5;s1s4;s2s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0734202 0.3503443 0.3100676 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= 6786 NPrTT= 35346 LenC2= 6241 LenP2D= 21188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.71D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.839506090981 -725.925059457491 -0.085553366511 -725.976916799142 -0.051857341650 -725.368249820345 0.608666978797 -726.066136366050 -0.697886545706 -726.104030331089 -0.037893965038 -726.113308365645 -0.009278034556 -726.113846486185 -0.000538120540 -726.113901533533 -0.000055047348 -726.113914006609 -0.000012473075 -726.113920476225 -0.000006469617 -726.113920083756 0.000000392469 -726.113920723867 -0.000000640111 -726.113920762245 -0.000000038378 -726.113920805822 -0.000000043577 -726.113920806728 -0.000000000906 -726.113920806757 -0.000000000030 -726.113920806802 -0.000000000044 -726.113920807 18 7.225847061463e+02 -3.720041619887e+03 1.259025663406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 4160749568 MDV= 4027940756 LenX= 4027940756 LenY= 4027907915 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= 16290 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662798. 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= 16290 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= 8.57D-15 1.23D-09 XBig12= 4.43D+02 9.27D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 1.34D+02 1.82D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 4.74D-01 6.25D-02. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 3.35D-04 1.36D-03. 63 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 7.25D-08 1.79D-05. 12 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 8.40D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 2.01D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.455 -3.320 141.846 14.588 -1.382 98.506 372.255 -5.198 331.237 44.412 -6.437 187.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991.300S 2017-06-10T15:08:35.000+02:00 -18.80262 -18.79172 -18.74239 -9.98328 -9.98297 -9.97458 -9.92222 -9.92004 -9.91997 -9.91563 -9.91529 -9.91363 -9.91256 -9.91171 -9.90957 -9.90464 -0.98266 -0.97345 -0.93682 -0.78542 -0.77896 -0.70738 -0.68730 -0.67980 -0.67467 -0.59358 -0.57393 -0.56998 -0.55306 -0.50990 -0.49996 -0.48793 -0.45823 -0.42788 -0.42381 -0.42287 -0.40319 -0.39085 -0.38969 -0.37148 -0.36230 -0.35776 -0.34726 -0.33741 -0.32919 -0.32051 -0.31369 -0.30499 -0.30163 -0.29716 -0.29047 -0.23716 -0.22756 -0.20835 -0.19871 -0.19108 -0.09064 -0.04695 -0.03882 -0.02979 0.00329 0.02455 0.03404 0.08421 0.09023 0.09352 0.11262 0.12862 0.13084 0.13514 0.13966 0.14516 0.15911 0.16451 0.17120 0.19365 0.20570 0.21715 0.22256 0.22718 0.23732 0.25214 0.26132 0.26830 0.27189 0.27981 0.28513 0.29148 0.30624 0.32007 0.32750 0.33529 0.34406 0.35418 0.35736 0.36025 0.36547 0.37089 0.37492 0.38214 0.38732 0.39392 0.39720 0.40840 0.41547 0.41668 0.42320 0.43472 0.43907 0.45213 0.45919 0.48527 0.48755 0.50198 0.51417 0.52559 0.53868 0.54813 0.55744 0.57641 0.60234 0.61010 0.62142 0.63528 0.65043 0.65619 0.68128 0.69075 0.70289 0.71465 0.73148 0.74734 0.77702 0.80140 0.80901 0.86135 0.86658 0.88264 0.90118 0.90710 0.92126 0.93590 0.94757 0.95408 0.96161 0.98282 1.01725 1.06513 1.08171 1.10086 1.11791 1.13836 1.14687 1.18027 1.18589 1.19965 1.23537 1.28271 1.30184 1.44785 1.47323 1.67917 1.73010 1.75531 22.24684 22.40315 22.51720 22.54431 22.56487 22.57619 22.60972 22.65470 22.66048 22.67218 22.69449 22.76615 22.77565 41.51889 41.52666 41.55915 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 C C C C C C C C C C C C C H H H H H H H H H H -0.400256 -0.423192 -0.196720 0.264697 0.172614 0.038532 0.157791 0.182781 -0.325817 -0.333210 -0.405485 -0.391770 -0.265701 -0.256914 -0.204457 -0.201352 0.245400 0.272402 0.217242 0.218213 0.229580 0.233935 0.227804 0.230734 0.355263 0.357883 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 O O O C C C C C C C C C C C C C -0.044992 -0.065308 -0.196720 0.264697 0.172614 0.038532 0.157791 0.182781 -0.080417 -0.060807 -0.188242 -0.173557 -0.036121 -0.022979 0.023347 0.029382 0.00000 3.01117402e-02 -1.81012201e+00 5.27288901e-01 2.10455477e+02 -3.31971883e+00 1.41846367e+02 1.45884559e+01 -1.38239402e+00 9.85064072e+01 -9.0246 -5.7540 -0.0005 0.0002 0.0006 5.5613 29.4529 40.1846 68.2299 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 29.3241 40.1740 68.2246 112.9224 157.6114 175.0376 214.0431 245.3224 264.5583 332.3191 340.8724 357.0259 381.7886 422.6832 433.0814 455.7623 510.9913 521.2638 536.4300 541.2941 584.8346 627.0594 667.2810 688.3309 739.5147 752.5353 756.7824 780.3673 796.8525 818.7325 844.3560 852.1002 914.0805 939.7697 951.6543 974.1374 983.9701 1038.1833 1041.9622 1068.8012 1082.4894 1152.0599 1154.5922 1157.3817 1172.5145 1173.2288 1240.4979 1249.1966 1266.6281 1292.8004 1298.1784 1388.6967 1392.3416 1426.8935 1431.8618 1482.2089 1489.7640 1549.7908 1594.3389 1599.8005 1607.0582 1609.4524 3111.1248 3111.5304 3132.0258 3140.6833 3144.0899 3152.6595 3166.9216 3171.2937 3569.8731 3570.8346 6.0701 5.6885 5.0720 5.6303 5.6191 6.3584 6.2288 5.2175 4.6339 3.8415 1.2445 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