Gaussian 09 GINC-KIMIK2034 CBGUSER 000276231 EM64L-G09RevD.01 19-Mar-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 278.15619999999984 0 1 AuxInfo=1/0/N:20,21,14,15,16,17,18,19,9,10,11,12,13,6,7,8,1,2,3,4,5/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s9;s6s10;s1s6s11;s9;s10;s11;s12;s7s16;s8s17;s14s18;s15s19;s6;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-603.inp" -scrdir="/scratch/" chk=000276231.chk nprocshared=4 mem=7GB #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 000276231 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 R30 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 19 20 21 13 7 7 8 8 12 13 22 18 19 10 11 14 12 15 13 16 17 20 23 21 24 18 25 19 26 20 21 27 28 1.2131 1.2195 1.2177 1.2176 1.2183 1.4039 1.4279 1.027 1.4799 1.4953 1.4635 1.4131 1.4142 1.4209 1.4117 1.4776 1.4062 1.4173 1.3858 1.0928 1.3873 1.095 1.3946 1.1029 1.3867 1.0962 1.4116 1.4069 1.0982 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 12 12 13 2 2 3 4 4 5 10 10 11 9 9 12 9 9 13 6 6 10 1 1 6 9 9 20 10 10 21 11 11 18 12 12 19 7 7 16 8 8 17 14 14 18 15 15 19 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 22 22 3 18 18 5 19 19 11 14 14 12 15 15 13 16 16 10 17 17 6 11 11 20 23 23 21 24 24 18 25 25 19 26 26 16 20 20 17 21 21 18 27 27 19 28 28 123.4885 119.2809 117.2306 125.3708 117.1602 117.469 125.4955 117.2697 117.2348 119.3639 121.8678 118.7683 119.3521 122.1326 118.5153 121.675 120.7269 117.5981 120.1957 119.312 120.4923 117.3857 126.6895 115.9248 120.8516 119.6854 119.4631 121.4095 119.2534 119.337 119.1498 120.0367 120.8135 118.6031 121.0794 120.3174 119.8726 119.1908 120.9366 118.9879 118.8899 122.1222 119.5669 121.169 119.2641 118.8575 121.3197 119.8228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 22 22 12 12 22 22 2 2 3 3 4 4 5 5 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 6 6 10 10 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 7 7 16 16 8 8 17 17 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 17 10 17 1 11 1 11 16 20 16 20 17 21 17 21 12 15 12 15 13 16 13 16 20 23 20 23 6 17 6 17 21 24 21 24 1 6 1 6 18 25 18 25 19 26 19 26 18 27 18 27 19 28 19 28 7 20 7 20 8 21 8 21 14 27 14 27 15 28 15 28 -0.01 179.991 179.9922 -0.0067 179.9642 0.0276 -0.038 -179.9746 -179.9981 0.0028 -0.0104 179.9904 179.9539 -0.0464 -0.0294 179.9703 0.0037 179.9953 -179.9911 0.0005 0.0153 -179.992 -179.9898 0.0028 179.9944 -0.0035 -0.0004 -179.9983 -0.0067 179.9923 -179.9986 0.0004 -179.9931 0.0045 -0.0014 179.9962 -179.9599 -0.0301 0.0473 179.9771 -0.0036 -179.9994 179.9893 -0.0065 -179.9995 -0.0029 0.0015 179.9981 -0.0013 -179.9999 179.9967 -0.002 0.0006 179.9975 -179.997 -0.0002 -179.9971 0.002 -0.0014 179.9977 179.9973 -0.0024 0.0007 -179.9991 179.9996 -0.0017 0.0004 179.9992 -179.9983 0.0047 0.0014 -179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 9870 NPrTT= 52465 LenC2= 8314 LenP2D= 27635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.56D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00635 0.01265 0.01480 0.01540 0.01606 0.01623 0.01644 0.01696 0.01731 0.01799 0.01811 0.02006 0.02027 0.02049 0.02062 0.02080 0.02084 0.02097 0.02132 0.02151 0.02167 0.04128 0.09323 0.09754 0.15626 0.15962 0.15999 0.16000 0.16000 0.16023 0.16034 0.17592 0.22296 0.22407 0.22923 0.23444 0.23682 0.24593 0.24799 0.24972 0.24997 0.25000 0.25000 0.25003 0.25050 0.25221 0.26726 0.29153 0.33452 0.33790 0.33888 0.33954 0.34105 0.34191 0.34293 0.34553 0.36517 0.38317 0.39440 0.40704 0.41016 0.41470 0.42810 0.43195 0.43383 0.43967 0.44159 0.44794 0.46031 0.46467 0.47335 0.48054 0.58476 0.95788 0.96164 0.96350 0.98474 RFO step: Lambda=-1.51076930D-06. 1 2 0.00077183 0.00000099 0.00000141 0.00000116 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 R28 R29 R30 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 A45 A46 A47 A48 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.38977 2.44120 2.43564 2.43762 2.43980 2.64441 2.65614 1.93739 2.80916 2.80940 2.77852 2.70957 2.69731 2.71266 2.68977 2.81453 2.67082 2.67539 2.64613 2.06526 2.64774 2.06558 2.64743 2.06688 2.64990 2.06787 2.67683 2.67397 2.06538 2.06358 2.19802 2.08020 2.00496 2.17191 2.05191 2.05937 2.17060 2.05509 2.05749 2.08278 2.14005 2.06035 2.06885 2.15493 2.05941 2.12481 2.11227 2.04611 2.08936 2.08515 2.10867 2.10714 2.17349 2.00254 2.11707 2.10004 2.06607 2.12863 2.08998 2.06458 2.07387 2.08847 2.12084 2.07016 2.12858 2.08444 2.08252 2.07413 2.12653 2.06697 2.07900 2.13721 2.07627 2.12609 2.08082 2.06229 2.13273 2.08817 0.00079 -3.14079 -3.14110 0.00050 -3.13843 -0.00206 0.00345 3.13982 -3.14155 -0.00001 -0.00001 3.14153 -3.14056 0.00103 -0.00094 3.14065 -0.00044 -3.14148 3.14084 -0.00020 -0.00093 3.14107 3.14096 -0.00022 -3.14117 0.00028 0.00011 3.14157 0.00056 -3.14104 -3.14156 0.00003 3.14115 -0.00036 0.00011 -3.14140 3.13823 0.00208 -0.00375 -3.13990 0.00020 3.14152 -3.14100 0.00032 3.14146 -0.00005 -0.00012 3.14156 0.00001 3.14154 -3.14144 0.00008 -0.00015 3.14159 3.14137 -0.00007 3.14147 -0.00007 0.00016 -3.14138 -3.14151 0.00009 0.00000 -3.14159 -3.14158 0.00008 -0.00004 -3.14156 -3.14154 -0.00009 0.00005 3.14149 -0.00033 -0.00027 -0.00032 -0.00028 -0.00028 0.00002 0.00016 0.00003 -0.00011 -0.00004 0.00002 -0.00009 -0.00006 -0.00007 -0.00004 -0.00005 -0.00005 0.00002 -0.00007 -0.00002 -0.00007 -0.00001 -0.00004 0.00006 -0.00005 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00007 -0.00001 0.00008 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00007 0.00006 0.00002 -0.00008 0.00004 -0.00002 -0.00002 0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00013 0.00009 -0.00014 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00009 0.00009 0.00010 0.00002 -0.00001 0.00003 0.00000 0.00005 0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00013 -0.00010 0.00015 -0.00008 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00034 -0.00042 -0.00041 -0.00039 -0.00041 0.00015 0.00024 0.00003 -0.00019 -0.00004 0.00016 -0.00028 -0.00020 -0.00013 -0.00020 -0.00036 -0.00011 0.00006 -0.00013 -0.00006 -0.00012 -0.00002 -0.00014 0.00014 -0.00016 -0.00003 -0.00010 -0.00022 0.00003 0.00001 -0.00037 -0.00010 0.00046 -0.00005 0.00005 -0.00002 -0.00015 0.00011 0.00004 0.00006 -0.00002 -0.00004 0.00015 -0.00011 -0.00004 -0.00023 0.00013 0.00010 -0.00008 0.00009 -0.00001 -0.00042 -0.00006 0.00047 -0.00001 -0.00014 0.00015 0.00003 -0.00014 0.00010 -0.00008 0.00009 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00010 -0.00006 -0.00003 0.00004 -0.00002 -0.00003 0.00006 -0.00002 -0.00003 -0.00078 -0.00080 -0.00048 -0.00050 -0.00313 0.00204 -0.00342 0.00176 -0.00019 -0.00012 0.00016 0.00022 -0.00094 -0.00092 0.00087 0.00090 0.00044 -0.00011 0.00075 0.00020 0.00092 0.00052 0.00062 0.00022 -0.00042 -0.00028 -0.00011 0.00002 -0.00056 -0.00055 -0.00004 -0.00003 0.00043 0.00036 -0.00011 -0.00019 0.00333 -0.00207 0.00372 -0.00168 -0.00020 0.00007 -0.00058 -0.00031 0.00015 0.00006 0.00013 0.00005 -0.00001 0.00006 -0.00015 -0.00008 0.00014 0.00001 0.00022 0.00008 0.00013 0.00007 -0.00015 -0.00021 -0.00008 -0.00011 0.00001 -0.00002 -0.00002 -0.00009 0.00004 -0.00003 -0.00006 0.00007 -0.00003 0.00010 -0.00011 -0.00010 -0.00014 -0.00013 -0.00012 -0.00004 0.00026 0.00000 -0.00008 0.00000 -0.00010 0.00005 0.00007 -0.00006 0.00012 0.00020 0.00000 -0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00008 0.00002 0.00004 0.00004 0.00008 0.00015 0.00004 0.00003 0.00008 -0.00002 -0.00006 0.00027 -0.00015 -0.00012 0.00028 -0.00016 -0.00012 -0.00005 0.00005 0.00000 -0.00002 0.00006 -0.00004 0.00020 -0.00010 -0.00010 0.00009 -0.00011 0.00002 0.00015 0.00017 -0.00031 -0.00001 0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00022 -0.00003 -0.00019 0.00016 -0.00019 0.00003 0.00012 0.00014 -0.00026 0.00014 0.00013 -0.00027 0.00015 -0.00009 -0.00006 0.00017 -0.00013 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00002 0.00012 0.00010 -0.00012 -0.00013 -0.00006 -0.00008 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00045 -0.00052 -0.00055 -0.00052 -0.00052 0.00010 0.00049 0.00003 -0.00027 -0.00004 0.00006 -0.00023 -0.00013 -0.00019 -0.00008 -0.00017 -0.00011 0.00005 -0.00016 -0.00005 -0.00017 -0.00002 -0.00005 0.00016 -0.00011 0.00001 -0.00002 -0.00007 0.00007 0.00004 -0.00029 -0.00011 0.00040 0.00023 -0.00009 -0.00014 0.00014 -0.00006 -0.00008 0.00002 0.00003 -0.00004 0.00013 -0.00005 -0.00008 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00026 0.00011 0.00016 -0.00002 -0.00011 0.00013 0.00000 -0.00009 0.00009 0.00015 0.00006 -0.00020 0.00015 -0.00016 0.00001 0.00013 0.00017 -0.00030 0.00023 0.00007 -0.00030 0.00019 -0.00011 -0.00008 0.00023 -0.00015 -0.00007 -0.00079 -0.00080 -0.00049 -0.00050 -0.00317 0.00206 -0.00346 0.00177 -0.00007 -0.00002 0.00004 0.00009 -0.00100 -0.00099 0.00090 0.00091 0.00044 -0.00011 0.00076 0.00020 0.00093 0.00052 0.00063 0.00022 -0.00042 -0.00028 -0.00011 0.00003 -0.00056 -0.00055 -0.00004 -0.00003 0.00044 0.00036 -0.00011 -0.00019 0.00337 -0.00209 0.00376 -0.00169 -0.00020 0.00007 -0.00059 -0.00032 0.00013 0.00005 0.00013 0.00004 -0.00001 0.00006 -0.00015 -0.00008 0.00015 0.00000 0.00023 0.00008 0.00012 0.00007 -0.00016 -0.00021 -0.00008 -0.00009 0.00000 -0.00001 -0.00001 -0.00008 0.00004 -0.00003 -0.00006 0.00009 -0.00005 0.00010 2.38933 2.44068 2.43509 2.43711 2.43928 2.64452 2.65663 1.93742 2.80889 2.80936 2.77859 2.70934 2.69717 2.71248 2.68969 2.81436 2.67071 2.67544 2.64597 2.06521 2.64757 2.06556 2.64737 2.06704 2.64979 2.06788 2.67681 2.67390 2.06545 2.06362 2.19774 2.08009 2.00536 2.17214 2.05182 2.05923 2.17073 2.05504 2.05741 2.08280 2.14008 2.06031 2.06898 2.15488 2.05933 2.12477 2.11231 2.04611 2.08937 2.08513 2.10868 2.10688 2.17360 2.00271 2.11705 2.09993 2.06620 2.12862 2.08989 2.06467 2.07402 2.08853 2.12064 2.07031 2.12842 2.08445 2.08266 2.07430 2.12623 2.06721 2.07907 2.13691 2.07646 2.12598 2.08074 2.06252 2.13257 2.08809 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00001 -0.00001 -3.14159 3.14157 -0.00003 0.00003 -3.14156 -3.14156 0.00003 -0.00004 3.14156 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000069 0.004216 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.192334e-06 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 R28 R29 R30 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 19 20 21 13 7 7 8 8 12 13 22 18 19 10 11 14 12 15 13 16 17 20 23 21 24 18 25 19 26 20 21 27 28 1.2646 1.2918 1.2889 1.2899 1.2911 1.3994 1.4056 1.0252 1.4865 1.4867 1.4703 1.4338 1.4274 1.4355 1.4234 1.4894 1.4133 1.4158 1.4003 1.0929 1.4011 1.0931 1.401 1.0937 1.4023 1.0943 1.4165 1.415 1.093 1.092 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A45 A46 A47 A48 12 12 13 2 2 3 4 4 5 10 10 11 9 9 12 9 9 13 6 6 10 1 1 6 9 9 20 10 10 21 11 11 18 12 12 19 7 7 16 8 8 17 14 14 18 15 15 19 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 22 22 3 18 18 5 19 19 11 14 14 12 15 15 13 16 16 10 17 17 6 11 11 20 23 23 21 24 24 18 25 25 19 26 26 16 20 20 17 21 21 18 27 27 19 28 28 125.9374 119.1868 114.8758 124.4411 117.5657 117.9932 124.3661 117.7481 117.8857 119.3347 122.6159 118.0494 118.5363 123.4682 117.9954 121.7425 121.0243 117.2332 119.7117 119.4705 120.8178 120.7303 124.5316 114.7373 121.2992 120.3235 118.3773 121.9614 119.7469 118.2917 118.824 119.6607 121.5153 118.6116 121.9588 119.4297 119.3199 118.8387 121.8415 118.4289 119.1179 122.4531 118.9616 121.816 119.2224 118.1607 122.1962 119.6431 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 22 22 12 12 22 22 2 2 3 3 4 4 5 5 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 6 6 10 10 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 7 7 16 16 8 8 17 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 17 10 17 1 11 1 11 16 20 16 20 17 21 17 21 12 15 12 15 13 16 13 16 20 23 20 23 6 17 6 17 21 24 21 24 1 6 1 6 18 25 18 25 19 26 19 26 18 27 18 27 19 28 19 28 7 20 7 20 8 21 8 21 14 27 14 27 15 28 15 0.0453 -179.954 180.0281 0.0287 180.1812 -0.1179 0.1977 -180.1013 180.0025 -0.0004 -0.0005 -180.0034 -179.9409 0.0589 -0.054 179.9458 -0.0253 -179.9935 -180.0432 -0.0114 -0.0531 179.9702 179.9639 -0.0127 180.0242 0.0163 0.0065 -180.0014 0.0321 180.0315 180.0021 0.0015 -180.0251 -0.0208 0.0065 180.0108 -180.1926 0.1194 -0.2151 180.0969 0.0114 -180.0041 180.0338 0.0182 -180.0077 -0.0027 -0.0071 -180.0021 0.0008 -180.0032 180.0086 0.0046 -0.0085 -180.0 -180.0128 -0.0043 179.9932 -0.0038 0.009 -179.9879 -179.9953 0.005 -0.0001 180.0002 -179.9993 0.0047 -0.0023 180.0017 180.0029 -0.0053 0.0027 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 278.15619999999984 AuxInfo=1/0/N:20,21,14,15,16,17,18,19,9,10,11,12,13,6,7,8,1,2,3,4,5/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s9;s6s10;s1s6s11;s9;s10;s11;s12;s7s16;s8s17;s14s18;s15s19;s6;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.370753 0.000000 5.006384 2.165452 0.000000 8.230246 11.187673 11.375279 0.000000 7.212294 11.368166 11.139650 2.165517 0.000000 2.259273 7.184998 6.414185 5.974312 5.019733 0.000000 5.206580 1.219479 1.217719 10.672929 10.646306 6.205068 0.000000 7.175822 10.670497 10.651748 1.217564 1.218341 4.918337 10.046832 0.000000 3.660926 4.957070 4.974998 6.409529 6.411594 2.845099 4.287421 5.760749 0.000000 4.116104 6.397389 6.406914 4.968815 4.979967 2.448816 5.750760 4.297420 1.463530 0.000000 2.407724 4.722326 4.143843 7.368770 6.996557 2.463178 3.773723 6.554600 1.413112 2.483353 0.000000 3.560150 7.363531 6.996657 4.731185 4.143877 1.403934 6.549959 3.781195 2.489902 1.420917 2.852962 0.000000 1.213142 6.017215 5.044953 7.223548 6.424571 1.427928 4.954228 6.235639 2.524507 2.906718 1.477625 2.494452 0.000000 4.838145 4.113773 4.725582 7.081953 7.438996 4.259055 3.764707 6.632168 1.414185 2.515410 2.433175 3.794732 3.804009 0.000000 5.525247 7.072551 7.435815 4.122864 4.725397 3.723837 6.625002 3.769023 2.516466 1.411697 3.787194 2.434565 4.317572 2.961025 0.000000 2.866977 3.567003 2.739274 8.727964 8.402643 3.739545 2.488195 7.947387 2.450512 3.780225 1.406225 4.258862 2.466995 2.812388 4.965583 0.000000 4.692977 8.731510 8.413943 3.562898 2.727911 2.434791 7.952790 2.483605 3.794747 2.464077 4.270157 1.417340 3.770469 4.978381 2.814108 5.675840 0.000000 4.259405 2.307582 2.309876 9.199881 9.177539 4.878246 1.479919 8.567026 2.807565 4.270849 2.415157 5.103962 3.749871 2.417339 5.176655 1.394624 6.496328 0.000000 5.934271 9.182016 9.168006 2.320892 2.321104 3.691361 8.551725 1.495255 4.265495 2.802207 5.093873 2.411123 4.904939 5.168549 2.405864 6.476362 1.386668 7.071881 0.000000 5.082914 2.729041 3.578035 8.466428 8.756632 5.095427 2.494114 7.992113 2.435206 3.783276 2.805342 4.924943 4.282432 1.385767 4.346610 2.441680 6.210054 1.411620 6.516130 0.000000 6.304997 8.458947 8.757577 2.736924 3.581391 4.217706 7.987972 2.499574 3.789355 2.441102 4.924309 2.813791 5.149470 4.348315 1.387345 6.201794 2.444778 6.527607 1.406907 5.733803 0.000000 2.461355 8.082168 7.139865 6.147828 4.846602 1.027030 7.049649 4.997895 3.872115 3.373454 3.390938 2.106240 2.106146 5.286012 4.538050 4.561965 2.622270 5.786988 3.999744 6.095622 4.800907 0.000000 5.796987 4.773252 5.686232 6.661789 7.331798 4.905340 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1.098188 6.386533 7.179482 2.491692 4.407412 4.339459 8.092431 0.000000 7.390708 9.105867 9.594643 2.421033 3.905347 5.312892 8.747166 2.698048 4.683278 3.439725 5.908912 3.909037 6.225168 5.011905 2.169018 7.129156 3.427147 7.318747 2.170770 6.383102 1.095426 5.876400 4.409229 2.493331 8.075558 4.323494 6.899943 0.000000 0.8944297 0.1406913 0.1215689 -14.24153 -14.23805 -14.07894 -10.04239 -10.00773 -9.99413 -9.99184 -9.97741 -9.97071 -9.96745 -9.96151 -9.96080 -9.96022 -9.95736 -9.95684 -9.95238 -1.19343 -1.18989 -1.02455 -1.02034 -1.01554 -0.91355 -0.85308 -0.83934 -0.79397 -0.75987 -0.74438 -0.72986 -0.69705 -0.64909 -0.64238 -0.61537 -0.59229 -0.57881 -0.54155 -0.53567 -0.52228 -0.51972 -0.51729 -0.49696 -0.49327 -0.49140 -0.46861 -0.46227 -0.44873 -0.44705 -0.44217 -0.43959 -0.43207 -0.41855 -0.39574 -0.38827 -0.38129 -0.37766 -0.37031 -0.34959 -0.32359 -0.31567 -0.29616 -0.29304 -0.28079 -0.27960 -0.27600 -0.26663 -0.26317 -0.25866 -0.24881 -0.23658 -0.15294 -0.13230 -0.11230 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5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85923 0.97027 0.84530 1.27865 1.11063 1.02455 0.39186 0.22701 0.35755 1.13260 0.85892 0.98282 0.90534 1.29173 1.01391 1.04390 0.37765 0.21674 0.35267 1.13260 0.85891 0.98387 0.90518 1.28421 1.02273 1.04109 0.37130 0.21868 0.34820 1.13260 0.85892 0.98364 0.90471 1.27586 1.03159 1.04135 0.36620 0.22513 0.34966 1.13260 0.85892 0.98300 0.90492 1.29917 1.00640 1.04429 0.38238 0.21171 0.35161 1.15918 0.83104 0.82442 0.77962 0.97851 0.97995 1.15151 0.14621 0.15934 0.46665 1.15948 0.83052 0.90077 0.55567 1.03209 0.96926 0.98639 0.19061 0.04826 0.29275 1.15950 0.83052 0.90126 0.55957 1.03136 0.96751 0.98339 0.19309 0.04658 0.29210 1.17433 0.81369 0.75625 0.44613 0.92250 0.93588 0.75690 -0.14763 -0.23080 0.20485 1.17425 0.81376 0.75005 0.45402 0.91614 0.91949 0.80542 -0.14249 -0.17839 0.22174 1.17426 0.81375 0.74868 0.49001 0.92958 0.90861 0.80367 -0.10491 -0.12963 0.23592 1.17434 0.81383 0.76079 0.34464 0.92476 0.86581 0.79620 -0.12706 -0.08264 0.18954 1.17444 0.81385 0.79075 0.19214 0.84364 0.92309 0.76194 0.19928 0.12307 0.15803 1.17432 0.81396 0.74958 0.55889 0.93299 0.94011 0.76503 0.06248 0.11104 0.23143 1.17433 0.81395 0.74946 0.57501 0.93455 0.94086 0.75750 0.04774 0.10847 0.23185 1.17435 0.81388 0.75153 0.63572 0.93681 0.96601 0.71906 0.18801 0.15182 0.18286 1.17427 0.81401 0.74342 0.59811 0.91497 0.95287 0.78433 0.16834 0.19792 0.22643 1.17435 0.81390 0.76659 0.37179 0.78826 0.96251 0.84036 -0.03945 -0.29550 0.22690 1.17438 0.81388 0.76948 0.38014 0.78280 0.96461 0.83386 -0.05594 -0.29632 0.21988 1.17437 0.81396 0.75390 0.58141 0.94215 0.94743 0.73133 0.13710 0.12430 0.20643 1.17432 0.81401 0.74762 0.57998 0.93729 0.93804 0.76381 0.16099 0.12196 0.21709 0.48440 0.17050 0.51721 0.24828 0.51671 0.25362 0.49617 0.18123 0.50392 0.20628 0.50413 0.20553 0.50506 0.20597 -1.7776 -2.4706 0.0016 3.0437 -178.1168 -117.4375 -117.8721 -7.8295 0.0007 -0.0017 -40.3080 20.3713 19.9367 -7.8295 0.0007 -0.0017 15.8707 -39.1882 -0.0165 -33.0025 23.9887 0.0375 2.7639 5.1400 0.0035 0.0226 -11190.1109 -1501.0905 -115.2187 50.6402 -0.0234 -97.6537 -0.0358 -0.0011 -0.0368 -1760.7412 -1340.7476 -274.6641 -0.1217 -0.0051 3.2425 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 0 0 278.15619999999984 AuxInfo=1/0/N:20,21,14,15,16,17,18,19,9,10,11,12,13,6,7,8,1,2,3,4,5/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s9;s6s10;s1s6s11;s9;s10;s11;s12;s7s16;s8s17;s14s18;s15s19;s6;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.430497 0.000000 4.974214 2.283283 0.000000 8.364994 11.359634 11.531284 0.000000 7.264951 11.509233 11.224330 2.282767 0.000000 2.321954 7.238664 6.423742 6.044054 5.033750 0.000000 5.188221 1.291829 1.288886 10.789255 10.713600 6.189844 0.000000 7.230629 10.776693 10.725165 1.289935 1.291087 4.913638 10.088902 0.000000 3.725320 5.037942 5.054979 6.493002 6.471343 2.832482 4.314277 5.778728 0.000000 4.201108 6.484809 6.488900 5.042514 5.042334 2.451539 5.784214 4.309333 1.470331 0.000000 2.439850 4.800678 4.191420 7.455421 7.033300 2.438424 3.784268 6.566524 1.433843 2.506683 0.000000 3.630858 7.447266 7.049927 4.801518 4.174961 1.399363 6.569429 3.778451 2.497806 1.435479 2.858557 0.000000 1.264614 6.105016 5.077634 7.296206 6.427188 1.405568 4.969643 6.228910 2.553663 2.937780 1.489383 2.498518 0.000000 4.892202 4.169046 4.806709 7.199334 7.542405 4.258906 3.780545 6.689292 1.427353 2.541969 2.453161 3.824429 3.837474 0.000000 5.620795 7.191572 7.558414 4.177332 4.797235 3.733095 6.696017 3.776197 2.548747 1.423364 3.832602 2.450456 4.358995 3.024667 0.000000 2.861087 3.643651 2.778784 8.826185 8.445555 3.720120 2.492413 7.969351 2.478377 3.811069 1.413337 4.271367 2.478373 2.833883 5.024581 0.000000 4.750039 8.819488 8.464713 3.637103 2.759631 2.431449 7.974512 2.482230 3.806005 2.479371 4.273701 1.415755 3.761764 5.018476 2.829209 5.685949 0.000000 4.260988 2.378233 2.381101 9.307799 9.242921 4.861007 1.486545 8.602994 2.827773 4.297670 2.422690 5.119570 3.766399 2.426564 5.238580 1.400958 6.514907 0.000000 6.013035 9.294020 9.256500 2.379038 2.381711 3.701863 8.603416 1.486668 4.292208 2.822668 5.120711 2.423239 4.920178 5.228468 2.415936 6.513196 1.402268 7.117255 0.000000 5.118749 2.769261 3.654940 8.597506 8.863532 5.098313 2.499540 8.058799 2.464704 3.823046 2.829885 4.961768 4.318484 1.400274 4.424568 2.462339 6.255802 1.416517 6.586355 0.000000 6.406893 8.591229 8.884743 2.777408 3.657190 4.239316 8.068618 2.501945 3.832680 2.469916 4.975724 2.839955 5.191913 4.425572 1.401124 6.266559 2.469433 6.599062 1.415006 5.825207 0.000000 2.488002 8.123615 7.122316 6.218367 4.845902 1.025222 7.018564 4.992988 3.857585 3.376924 3.356071 2.099654 2.058892 5.283688 4.547073 4.526473 2.617690 5.757666 4.010458 6.091675 4.821889 0.000000 5.866862 4.803947 5.762371 6.810856 7.481919 4.926159 4.644975 6.489932 2.192467 2.787313 3.452416 4.207917 4.737995 1.092890 2.713741 3.926572 5.193113 3.410766 5.105096 2.147055 4.059608 5.940982 0.000000 6.287735 6.794376 7.487960 4.820995 5.758731 4.626885 6.488752 4.646238 2.790391 2.182806 4.210273 3.446747 5.029124 2.708241 1.093058 5.193607 3.922164 5.110155 3.402445 4.055420 2.147015 5.512478 2.034900 0.000000 2.523309 4.004988 2.473123 9.600265 9.004844 4.052464 2.725005 8.657629 3.464709 4.679171 2.173418 4.886940 2.662530 3.927610 5.976294 1.093745 6.269780 2.181948 7.243293 3.458308 7.148797 4.674585 5.020317 6.230812 0.000000 4.870409 9.624713 9.061920 3.952107 2.402528 2.699029 8.695844 2.671302 4.696524 3.482201 4.921438 2.200415 4.104584 5.989698 3.923013 6.303777 1.094271 7.274430 2.161415 7.161157 3.449050 2.445711 6.242728 5.015788 6.740684 0.000000 6.182313 2.416693 3.969553 9.263216 9.721824 6.172818 2.689775 8.837378 3.464520 4.722343 3.922398 5.952454 5.410464 2.183798 5.101572 3.439254 7.193119 2.170879 7.392124 1.092951 6.490235 7.173197 2.496110 4.530011 4.345176 8.140988 0.000000 7.491334 9.254993 9.740803 2.437026 3.982352 5.330855 8.846053 2.701262 4.733161 3.468718 5.966039 3.931555 6.267966 5.103627 2.187709 7.203701 3.446435 7.405424 2.173290 6.492251 1.091999 5.892500 4.535514 2.501324 8.130537 4.329733 7.028546 0.000000 0.8773288 0.1380763 0.1193005 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 52465 LenC2= 8292 LenP2D= 27484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.70D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1038.00370139263 -1038.06072910928 -0.057027716649 -1032.09692050290 5.963808606373 -1038.08683419626 -5.989913693361 -1036.49943914168 1.587395054587 -1038.51463349609 -2.015194354412 -1038.49963156376 0.015001932330 -1038.49592251226 0.003709051501 -1038.55053794296 -0.054615430706 -1038.55145212080 -0.000914177836 -1038.55153697841 -0.000084857611 -1038.55155839511 -0.000021416703 -1038.55155923154 -0.000000836425 -1038.55156104321 -0.000001811671 -1038.55147557938 0.000085463831 -1038.55146605414 0.000009525245 -1038.55147697640 -0.000010922267 -1038.55147715207 -0.000000175665 -1038.55147735642 -0.000000204354 -1038.55147741994 -0.000000063520 -1038.55147742809 -0.000000008149 -1038.55147742840 -0.000000000314 -1038.55147742847 -0.000000000070 -1038.55147742850 -0.000000000030 -1038.55147743 24 1.035371901637e+03 -5.482209697335e+03 1.880546115054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.99344696e-01 -9.72027479e-01 6.40679379e-04 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.042459229 0.063172074 0.000024696 0.042573890 -0.087666688 0.000005194 0.044524222 0.087006665 -0.000005135 -0.045952610 -0.085399917 -0.000051454 -0.040335468 0.088479525 0.000054469 0.002173414 -0.020721714 0.000041552 -0.070298608 0.000942733 -0.000012574 0.075279468 -0.001824303 -0.000018284 -0.010177323 -0.002291830 0.000000558 0.006323714 -0.001958982 -0.000002026 0.002445182 0.004091694 0.000050273 -0.004638001 0.012790360 0.000004484 -0.047124062 -0.038469794 -0.000122059 -0.006094862 -0.005860985 -0.000004792 0.004937706 -0.005506988 0.000000581 0.009557712 0.010759716 0.000007279 0.004081342 0.011089574 0.000007776 -0.014019165 -0.000763759 0.000006746 0.002111174 -0.004997331 0.000010652 0.012854103 -0.010056832 -0.000000470 -0.010273207 -0.011759609 -0.000003464 0.004604062 -0.000961272 0.000000595 0.002639373 -0.000373808 0.000000711 -0.003134007 0.000910388 0.000001889 -0.003323369 -0.004519018 -0.000000513 -0.000380044 -0.001502431 0.000000961 -0.000854163 0.003099157 0.000001119 0.000040301 0.002293376 0.000001237 0.088479525 0.026751012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.58239375619 -1038.58243510683 -0.000041350638 -1038.58243470305 0.000000403777 -1038.58243512520 -0.000000422150 -1038.58243489642 0.000000228778 -1038.58243559571 -0.000000699292 -1038.58243562752 -0.000000031805 -1038.58243562793 -0.000000000414 -1038.58243562801 -0.000000000076 -1038.58243562803 -0.000000000018 -1038.58243562802 0.000000000009 -1038.58243563 11 1.034053347114e+03 -5.444226486097e+03 1.862456835808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -18.822603 -18.822253 -18.817545 -18.817320 -18.773131 -14.233179 -14.228233 -14.089481 -10.046465 -10.016668 -10.006240 -10.001520 -9.986137 -9.981717 -9.974197 -9.968496 -9.967012 -9.965576 -9.964596 -9.963903 -9.961612 -1.131888 -1.126990 -0.992385 -0.977024 -0.972096 -0.919470 -0.851770 -0.841136 -0.793720 -0.760686 -0.744652 -0.736810 -0.699178 -0.653752 -0.645604 -0.624623 -0.596601 -0.583118 -0.546660 -0.540033 -0.518792 -0.498736 -0.495776 -0.490987 -0.490922 -0.486269 -0.469074 -0.459899 -0.449614 -0.446480 -0.442613 -0.438470 -0.435569 -0.420929 -0.394904 -0.385107 -0.383230 -0.380797 -0.373556 -0.353326 -0.324127 -0.317450 -0.290092 -0.287364 -0.279663 -0.278457 -0.273199 -0.269914 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85915 0.97462 0.86665 1.25460 1.09028 1.02679 0.39826 0.25416 0.37343 1.13277 0.85881 0.99249 0.92945 1.27082 0.97621 1.03655 0.39424 0.23782 0.36940 1.13277 0.85880 0.99379 0.92931 1.27464 0.97450 1.03284 0.39337 0.23268 0.36398 1.13277 0.85880 0.99323 0.92914 1.24969 0.99924 1.03395 0.38079 0.24833 0.36610 1.13277 0.85881 0.99256 0.92962 1.29284 0.95352 1.03761 0.40662 0.22493 0.36845 1.15915 0.83106 0.82506 0.76708 0.98494 0.98860 1.14898 0.13043 0.15222 0.45856 1.15966 0.83047 0.89461 0.64547 1.00345 0.94298 0.96279 0.17857 0.04758 0.31216 1.15966 0.83046 0.89475 0.64569 1.00368 0.94278 0.96252 0.17767 0.04771 0.31245 1.17436 0.81372 0.75409 0.47384 0.91442 0.92719 0.75581 -0.15318 -0.22533 0.20805 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0.24607 0.51634 0.24833 0.49834 0.17133 0.50335 0.20197 0.50509 0.20064 0.50526 0.20135 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 27 28 O O O O O N N N C C C C C C C C C C C C C H H H H H H H -0.230483 -0.198557 -0.186687 -0.192053 -0.197744 -0.446071 0.022269 0.022630 0.357018 0.260272 0.131501 0.340710 -0.001923 -0.347657 -0.335620 -0.499242 -0.561518 0.418119 0.440790 -0.395244 -0.436591 0.350424 0.237632 0.235336 0.330331 0.294689 0.294275 0.293393 0.00000 -7.92892053e-01 -1.13233594e+00 -3.26244338e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0153 -2.8781 -0.0083 3.5136 -184.1994 -117.6836 -118.6446 -7.9369 0.0075 -0.0089 -44.0236 22.4923 21.5313 -7.9369 0.0075 -0.0089 18.0133 -47.3296 -0.0188 -35.0677 19.4949 -0.2115 2.4878 4.7321 -0.0523 -0.0153 -11666.1536 -1534.9396 -116.4414 56.0060 0.4687 -104.5997 -0.0470 0.0115 0.0154 -1790.5156 -1382.3535 -280.3952 0.0483 -0.0229 1.5112 0 -1038.5824356 4.012E-9 1.363E-4 -32.7304436,16.7224531,16.0079905,-5.9009205,0.0055942,-0.0065817 C01 [X(C13H7N3O5)] -0.7928921 -1.1323359 -0.0032624 @ -0.000176159 -0.000274846 -0.000271540 -0.000147555 0.000233515 0.000001168 -0.000170481 -0.000267528 0.000001744 0.000140298 0.000237157 -0.000089073 0.000113027 -0.000254667 -0.000088569 -0.000110696 0.000103287 -0.000169063 0.000203586 0.000036355 -0.000002221 -0.000212679 -0.000002971 0.000253015 0.000061761 0.000011587 -0.000006532 -0.000029041 0.000044784 0.000016100 0.000021189 -0.000035372 -0.000215409 0.000022264 -0.000086880 -0.000042467 0.000345897 0.000146316 0.000681509 0.000060463 0.000016510 0.000017983 -0.000075333 0.000001750 0.000000314 -0.000130442 -0.000106226 -0.000028749 0.000003350 -0.000093949 -0.000014767 0.000193893 0.000017651 0.000015092 -0.000114813 0.000034335 -0.000058408 -0.000125562 0.000085672 0.000000114 0.000122810 0.000098879 -0.000003422 -0.000054467 0.000003713 0.000010866 -0.000008035 0.000022851 -0.000000167 0.000009706 0.000012421 -0.000005490 0.000044357 0.000043986 0.000005951 0.000005859 0.000001439 -0.000002358 0.000010786 -0.000017697 -0.000003251 -0.000003984 -0.000012069 -0.000002369 278.15619999999984 AuxInfo=1/0/N:20,21,14,15,16,17,18,19,9,10,11,12,13,6,7,8,1,2,3,4,5/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s9;s6s10;s1s6s11;s9;s10;s11;s12;s7s16;s8s17;s14s18;s15s19;s6;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000276231 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H7N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.15619999999984 0 1 AuxInfo=1/0/N:20,21,14,15,16,17,18,19,9,10,11,12,13,6,7,8,1,2,3,4,5/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s9;s6s10;s1s6s11;s9;s10;s11;s12;s7s16;s8s17;s14s18;s15s19;s6;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25099.inp" -scrdir="/scratch/" chk=000276231-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 000276231 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000682 0.000136 0.004116 0.001026 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.222736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.1338654528 224 532 224 73 73 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 28 28 28 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 0 0 278.15619999999984 AuxInfo=1/0/N:20,21,14,15,16,17,18,19,9,10,11,12,13,6,7,8,1,2,3,4,5/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s9;s6s10;s1s6s11;s9;s10;s11;s12;s7s16;s8s17;s14s18;s15s19;s6;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.430497 0.000000 4.974215 2.283283 0.000000 8.364994 11.359634 11.531284 0.000000 7.264951 11.509234 11.224330 2.282766 0.000000 2.321954 7.238665 6.423742 6.044054 5.033750 0.000000 5.188221 1.291829 1.288885 10.789256 10.713601 6.189844 0.000000 7.230628 10.776693 10.725165 1.289935 1.291087 4.913637 10.088902 0.000000 3.725319 5.037942 5.054979 6.493002 6.471344 2.832482 4.314278 5.778727 0.000000 4.201108 6.484810 6.488900 5.042514 5.042334 2.451538 5.784215 4.309332 1.470331 0.000000 2.439850 4.800678 4.191420 7.455421 7.033301 2.438424 3.784268 6.566523 1.433843 2.506683 0.000000 3.630857 7.447267 7.049927 4.801518 4.174961 1.399363 6.569430 3.778450 2.497806 1.435479 2.858558 0.000000 1.264614 6.105016 5.077634 7.296206 6.427188 1.405569 4.969643 6.228909 2.553662 2.937780 1.489383 2.498518 0.000000 4.892202 4.169047 4.806710 7.199334 7.542406 4.258906 3.780546 6.689292 1.427353 2.541970 2.453161 3.824429 3.837474 0.000000 5.620795 7.191573 7.558414 4.177332 4.797235 3.733095 6.696018 3.776197 2.548747 1.423365 3.832603 2.450457 4.358995 3.024667 0.000000 2.861087 3.643652 2.778785 8.826184 8.445555 3.720120 2.492413 7.969350 2.478377 3.811069 1.413336 4.271367 2.478372 2.833883 5.024582 0.000000 4.750039 8.819489 8.464713 3.637103 2.759631 2.431448 7.974513 2.482230 3.806005 2.479371 4.273702 1.415755 3.761764 5.018476 2.829209 5.685949 0.000000 4.260989 2.378233 2.381101 9.307799 9.242921 4.861008 1.486545 8.602993 2.827773 4.297670 2.422690 5.119570 3.766398 2.426564 5.238580 1.400959 6.514907 0.000000 6.013035 9.294021 9.256501 2.379038 2.381711 3.701863 8.603417 1.486667 4.292208 2.822668 5.120711 2.423239 4.920179 5.228469 2.415936 6.513196 1.402269 7.117255 0.000000 5.118749 2.769262 3.654940 8.597506 8.863532 5.098313 2.499540 8.058799 2.464704 3.823046 2.829885 4.961768 4.318483 1.400274 4.424568 2.462339 6.255802 1.416517 6.586355 0.000000 6.406892 8.591229 8.884743 2.777408 3.657190 4.239316 8.068618 2.501945 3.832680 2.469915 4.975723 2.839955 5.191913 4.425572 1.401123 6.266558 2.469433 6.599062 1.415006 5.825206 0.000000 2.488002 8.123616 7.122316 6.218367 4.845902 1.025223 7.018565 4.992987 3.857586 3.376924 3.356072 2.099654 2.058893 5.283689 4.547073 4.526473 2.617689 5.757667 4.010458 6.091675 4.821889 0.000000 5.866862 4.803947 5.762371 6.810856 7.481919 4.926159 4.644975 6.489932 2.192468 2.787313 3.452415 4.207917 4.737994 1.092890 2.713742 3.926572 5.193114 3.410766 5.105097 2.147055 4.059608 5.940983 0.000000 6.287735 6.794377 7.487960 4.820994 5.758731 4.626885 6.488752 4.646238 2.790391 2.182806 4.210274 3.446747 5.029124 2.708241 1.093057 5.193607 3.922164 5.110155 3.402445 4.055420 2.147015 5.512479 2.034900 0.000000 2.523309 4.004988 2.473123 9.600265 9.004845 4.052464 2.725005 8.657629 3.464709 4.679171 2.173418 4.886940 2.662530 3.927611 5.976295 1.093745 6.269780 2.181948 7.243294 3.458308 7.148797 4.674586 5.020317 6.230812 0.000000 4.870408 9.624713 9.061920 3.952107 2.402529 2.699028 8.695845 2.671301 4.696524 3.482201 4.921438 2.200415 4.104584 5.989698 3.923013 6.303777 1.094271 7.274430 2.161415 7.161157 3.449050 2.445711 6.242728 5.015789 6.740684 0.000000 6.182312 2.416693 3.969553 9.263215 9.721825 6.172818 2.689775 8.837378 3.464520 4.722343 3.922397 5.952454 5.410463 2.183798 5.101572 3.439254 7.193119 2.170878 7.392124 1.092951 6.490235 7.173198 2.496110 4.530011 4.345175 8.140988 0.000000 7.491334 9.254993 9.740804 2.437026 3.982353 5.330855 8.846054 2.701262 4.733161 3.468718 5.966039 3.931555 6.267966 5.103627 2.187709 7.203701 3.446436 7.405424 2.173290 6.492251 1.092000 5.892500 4.535514 2.501324 8.130538 4.329733 7.028546 0.000000 C13H7N3O5 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 0 0 278.15619999999984 AuxInfo=1/0/N:20,21,14,15,16,17,18,19,9,10,11,12,13,6,7,8,1,2,3,4,5/E:(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:28O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;;s9;s9;s6s10;s1s6s11;s9;s10;s11;s12;s7s16;s8s17;s14s18;s15s19;s6;s14;s15;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8773289 0.1380763 0.1193005 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= 9870 NPrTT= 52465 LenC2= 8292 LenP2D= 27484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.70D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1037.99031441624 -1038.05451406359 -0.064199647354 -1032.08003164736 5.974482416228 -1038.04182017181 -5.961788524452 -1036.35676763895 1.685052532860 -1038.52529681247 -2.168529173519 -1038.32555611195 0.199740700522 -1038.53928612044 -0.213730008491 -1038.57881868811 -0.039532567673 -1038.58160510570 -0.002786417587 -1038.58230180311 -0.000696697406 -1038.58244419715 -0.000142394039 -1038.58246170992 -0.000017512778 -1038.58247202384 -0.000010313920 -1038.58247812641 -0.000006102569 -1038.58248444234 -0.000006315926 -1038.58248824789 -0.000003805556 -1038.58243534595 0.000052901942 -1038.58243541218 -0.000000066225 -1038.58243553674 -0.000000124564 -1038.58243569607 -0.000000159325 -1038.58243577835 -0.000000082282 -1038.58243579149 -0.000000013140 -1038.58243579203 -0.000000000542 -1038.58243579204 -0.000000000008 -1038.58243579211 -0.000000000067 -1038.58243579209 0.000000000015 -1038.58243579 27 1.034053344843e+03 -5.444226472562e+03 1.862456826474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 402653184 MDV= 84948399 LenX= 84948399 LenY= 84897782 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236377. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.27D-14 1.15D-09 XBig12= 1.55D+03 2.44D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.27D-14 1.15D-09 XBig12= 1.05D+03 5.76D+00. 84 vectors produced by pass 2 Test12= 1.27D-14 1.15D-09 XBig12= 2.16D+00 1.44D-01. 84 vectors produced by pass 3 Test12= 1.27D-14 1.15D-09 XBig12= 2.95D-03 4.49D-03. 82 vectors produced by pass 4 Test12= 1.27D-14 1.15D-09 XBig12= 7.67D-07 7.68D-05. 31 vectors produced by pass 5 Test12= 1.27D-14 1.15D-09 XBig12= 6.35D-11 8.99D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.15D-09 XBig12= 1.51D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 451 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.102 -3.509 204.061 -0.003 -0.011 65.721 763.368 -25.793 609.831 0.018 -0.085 99.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2011.700S 2018-03-19T11:17:20.000+01:00 -18.82260 -18.82225 -18.81754 -18.81732 -18.77313 -14.23318 -14.22823 -14.08948 -10.04647 -10.01667 -10.00624 -10.00152 -9.98614 -9.98172 -9.97420 -9.96850 -9.96701 -9.96558 -9.96460 -9.96390 -9.96161 -1.13189 -1.12699 -0.99239 -0.97702 -0.97210 -0.91947 -0.85177 -0.84114 -0.79372 -0.76069 -0.74465 -0.73681 -0.69918 -0.65375 -0.64560 -0.62462 -0.59660 -0.58312 -0.54666 -0.54003 -0.51879 -0.49874 -0.49578 -0.49099 -0.49092 -0.48627 -0.46907 -0.45990 -0.44961 -0.44648 -0.44261 -0.43847 -0.43557 -0.42093 -0.39490 -0.38511 -0.38323 -0.38080 -0.37356 -0.35333 -0.32413 -0.31745 -0.29009 -0.28736 -0.27966 -0.27846 -0.27320 -0.26991 -0.26033 -0.25520 -0.24663 -0.24225 -0.16891 -0.15121 -0.11887 -0.10096 -0.08539 -0.04890 -0.01622 0.02158 0.03147 0.03629 0.03987 0.06651 0.08192 0.10042 0.10261 0.10820 0.11411 0.11654 0.12491 0.13289 0.14047 0.15018 0.15582 0.16299 0.16754 0.17592 0.18403 0.20175 0.20512 0.21110 0.22157 0.23638 0.24276 0.24451 0.24740 0.25101 0.25527 0.26767 0.27131 0.27682 0.28689 0.29221 0.29454 0.30340 0.31666 0.32426 0.32525 0.33334 0.33418 0.33649 0.34487 0.34856 0.35861 0.36510 0.36849 0.38419 0.39567 0.40602 0.41705 0.42006 0.42637 0.43708 0.44729 0.46196 0.47045 0.47997 0.48079 0.49402 0.50943 0.51984 0.52567 0.53937 0.54208 0.54825 0.55410 0.55909 0.58579 0.59690 0.59867 0.61041 0.62072 0.64474 0.64807 0.65421 0.66069 0.66500 0.67716 0.70047 0.71418 0.72527 0.73785 0.77036 0.77858 0.78810 0.78980 0.81079 0.82155 0.82394 0.84156 0.87496 0.88928 0.90619 0.91403 0.93262 0.94444 0.95395 0.97350 1.01977 1.02934 1.04680 1.05630 1.06937 1.09203 1.10965 1.14188 1.16045 1.17924 1.26498 1.27585 1.33366 1.35279 1.36137 1.38731 1.41238 1.47957 1.52984 1.53308 1.68578 1.73270 1.75211 22.18460 22.39555 22.46812 22.51199 22.53043 22.54390 22.56867 22.61789 22.66771 22.68669 22.69823 22.72378 22.75355 31.31958 31.32843 31.46175 41.42718 41.43232 41.53379 41.53835 41.54733 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 27 28 O O O O O N N N C C C C C C C C C C C C C H H H H H H H -0.230483 -0.198558 -0.186686 -0.192053 -0.197744 -0.446070 0.022269 0.022630 0.357011 0.260272 0.131498 0.340714 -0.001921 -0.347651 -0.335618 -0.499240 -0.561520 0.418119 0.440789 -0.395246 -0.436590 0.350424 0.237632 0.235336 0.330330 0.294689 0.294275 0.293393 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 18 19 20 21 O O O O O N N N C C C C C C C C C C C C C -0.230483 -0.198558 -0.186686 -0.192053 -0.197744 -0.095646 0.022269 0.022630 0.357011 0.260272 0.131498 0.340714 -0.001921 -0.110020 -0.100282 -0.168909 -0.266832 0.418119 0.440789 -0.100971 -0.143197 0.00000 7.91503455e-01 -1.13330202e+00 3.26276312e-03 3.79101717e+02 -3.50899861e+00 2.04060616e+02 -2.60399394e-03 -1.14273134e-02 6.57210621e+01 -4.2862 -0.0010 -0.0005 -0.0003 2.3118 9.6257 35.9003 49.5938 58.0031 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 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|A|A|A|A|A|A 35.8992 49.5931 57.9992 90.8966 98.7569 107.6643 157.4225 180.2497 211.1692 216.8656 259.9049 298.1222 316.0497 339.1898 371.1053 428.4054 440.2427 453.5798 487.9637 499.8009 515.9108 520.1990 559.1892 562.1691 606.4428 640.0166 647.6961 688.0129 699.2755 711.7229 715.5553 729.9537 738.2679 758.6074 783.9529 795.5206 845.7735 861.1044 868.5571 920.6296 936.6250 981.6439 983.9198 992.9489 1000.0357 1067.5002 1087.6940 1117.4602 1139.5784 1149.2131 1204.3377 1209.1440 1245.3783 1253.4473 1270.2207 1280.7028 1313.8093 1360.1688 1371.7703 1382.1406 1400.5713 1416.1709 1432.1885 1457.2318 1481.2654 1504.0411 1568.9228 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