Gaussian 09 GINC-KIMIK2034 CBGUSER 000178272 EM64L-G09RevD.01 14-Sep-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 192.12659999999994 0 1 AuxInfo=1/0/N:8,9,13,15,14,12,4,10,7,5,11,6,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3/rA:33OOOCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s4;s4;;s3s6s10;s7s10;s10;s1;s2;s4;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8630.inp" -scrdir="/scratch/" chk=000178272.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 000178272 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 1 1 2 2 3 3 4 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 12 13 13 13 14 14 14 15 15 15 6 14 7 15 11 27 5 8 9 16 6 7 11 12 17 18 19 20 21 22 11 12 13 23 24 25 26 28 29 30 31 32 33 1.3641 1.4254 1.3629 1.4259 1.364 0.9695 1.495 1.5389 1.5391 1.0958 1.3949 1.395 1.3948 1.395 1.0935 1.096 1.0957 1.0955 1.0964 1.0916 1.3951 1.3949 1.4933 1.0874 1.095 1.095 1.0957 1.0935 1.0957 1.0941 1.0935 1.0946 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 7 11 5 5 5 8 8 9 4 4 6 1 1 5 2 2 5 4 4 4 17 17 18 4 4 4 20 20 21 11 11 12 3 3 6 7 7 10 10 10 10 24 24 25 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 27 8 9 16 9 16 16 6 7 7 5 11 11 5 12 12 17 18 19 18 19 19 20 21 22 21 22 22 12 13 13 6 10 10 10 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 116.9653 117.0064 111.3194 112.3509 112.3456 110.2908 109.971 106.117 105.3514 120.0602 119.9528 119.9869 120.1972 119.7929 120.0099 120.8014 119.1852 120.0134 113.344 109.9633 110.9167 106.9176 107.8605 107.5981 111.2523 109.6729 113.3473 107.5317 108.4259 106.3384 120.0047 120.7776 119.2177 119.8546 120.1471 119.9983 119.9868 119.4734 120.5398 110.6566 110.6501 111.6429 109.6918 107.0246 107.0418 110.1955 112.1742 108.0345 110.4195 107.6585 108.2029 108.2293 110.1105 111.3585 108.598 108.6191 109.8553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 6 15 15 7 7 7 27 27 8 8 9 9 16 16 5 5 5 9 9 9 16 16 16 5 5 5 8 8 8 16 16 16 4 4 7 7 4 4 6 6 1 1 5 5 2 2 5 5 12 12 13 13 11 11 13 13 11 11 11 12 12 12 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 14 14 14 7 7 15 15 15 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 5 11 28 29 30 5 12 31 32 33 6 10 6 7 6 7 6 7 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 11 1 11 2 12 2 12 3 10 3 10 10 23 10 23 3 6 3 6 7 23 7 23 24 25 26 24 25 26 119.9982 -60.0189 94.3418 -29.1183 -148.292 90.0019 -90.0179 -173.4926 67.9412 -54.1697 179.6814 -0.2852 62.307 -117.6921 -62.3237 117.6772 -179.527 0.4739 -69.1862 171.2119 52.318 56.7437 -62.8582 178.2478 170.2097 50.6078 -68.2861 -47.1358 -165.9714 75.3619 -173.0686 68.0958 -50.5709 72.9742 -45.8614 -164.528 -0.0033 -179.9862 179.9957 0.0128 -0.0069 -179.987 179.994 0.0139 0.0287 179.9953 -179.9883 -0.0217 179.9878 -0.0427 -0.0318 179.9377 179.9704 0.0038 -0.0227 -179.9893 0.0229 -179.9462 -179.9839 0.047 -60.7758 61.0216 -179.8685 119.231 -118.9715 0.1383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7536 LenP2D= 25128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.98D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00283 0.00333 0.00707 0.00905 0.01099 0.01469 0.01627 0.01747 0.01906 0.02156 0.02157 0.02165 0.02179 0.02187 0.02208 0.02584 0.03029 0.04218 0.04812 0.05435 0.05462 0.05563 0.05610 0.05907 0.07001 0.07284 0.10080 0.10161 0.10624 0.10819 0.13085 0.15349 0.15944 0.15961 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16030 0.16041 0.16072 0.16089 0.16159 0.16455 0.18189 0.18935 0.20386 0.23232 0.23703 0.24690 0.24977 0.25015 0.25104 0.25406 0.28553 0.28729 0.30204 0.32969 0.33152 0.33998 0.34096 0.34115 0.34155 0.34170 0.34178 0.34204 0.34226 0.34249 0.34256 0.34318 0.34327 0.34401 0.34682 0.34776 0.34954 0.35112 0.36545 0.38539 0.41665 0.43059 0.43842 0.46472 0.47682 0.48028 0.50065 0.51015 0.51909 0.53366 0.59562 RFO step: Lambda=-1.75384070D-07. 1 2 3 0.00141224 0.00000176 0.00000000 0.00000161 0.00000028 0.00000028 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 R31 R32 R33 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.66529 2.79387 2.69707 2.78388 2.67468 1.86927 2.89230 2.93502 2.93409 2.09019 2.69313 2.68851 2.68904 2.66525 2.08367 2.09114 2.09076 2.08845 2.09081 2.08369 2.68261 2.66595 2.87170 2.06957 2.09773 2.09541 2.08279 2.08149 2.09326 2.08085 2.08116 2.09435 2.09500 2.05269 1.98556 1.92058 1.95736 1.96002 1.84693 1.94086 1.88754 1.86472 2.14140 2.09939 2.04238 2.05208 2.12198 2.10665 2.09168 2.05808 2.13202 1.93030 1.92139 1.94168 1.89749 1.88671 1.88495 1.93787 1.91771 1.93545 1.88535 1.89851 1.88752 2.05897 2.10079 2.12338 2.04853 2.11684 2.11778 2.10781 2.07379 2.10143 1.96223 1.95865 1.92810 1.88230 1.86066 1.86664 1.93661 1.92590 1.82961 1.92072 1.93194 1.91736 1.84900 1.93749 1.94002 1.91683 1.91763 1.90244 2.25052 -0.96621 1.13818 -0.99546 -3.05887 1.66388 -1.53345 3.11957 1.03950 -1.08121 -3.04321 0.08998 1.12257 -2.02640 -1.07805 2.05617 -3.10632 0.02789 -1.11174 3.07418 0.98527 1.09925 -0.99801 -3.08692 3.14149 1.04423 -1.04468 -0.94321 -3.02780 1.16964 3.13043 1.04585 -1.03990 1.07433 -1.01026 -3.09601 -0.06715 -3.13430 3.08159 0.01444 -0.03565 -3.11907 3.09898 0.01556 0.02864 -3.10455 3.09277 -0.04042 -3.10503 0.01826 -0.02055 3.10274 -3.09781 0.03505 0.03347 -3.11685 -0.00502 -3.12802 -3.13617 0.02402 -1.08742 1.03820 3.11959 2.04348 -2.11409 -0.03270 -0.00001 0.00008 0.00005 0.00006 -0.00008 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00007 -0.00006 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00019 0.00035 0.00031 0.00027 0.00009 -0.00004 -0.00002 -0.00003 -0.00017 -0.00007 -0.00009 0.00001 -0.00014 -0.00011 -0.00002 -0.00001 -0.00005 -0.00003 -0.00001 -0.00005 -0.00008 0.00005 -0.00009 -0.00004 -0.00002 -0.00005 -0.00004 -0.00005 -0.00006 -0.00008 -0.00002 -0.00009 -0.00009 -0.00048 -0.00031 0.00005 -0.00019 -0.00008 0.00024 0.00003 0.00005 -0.00002 0.00001 0.00007 -0.00008 -0.00003 -0.00001 0.00005 0.00005 -0.00011 0.00007 0.00010 0.00006 -0.00009 -0.00013 0.00007 -0.00002 -0.00009 0.00001 0.00010 0.00002 0.00008 -0.00013 -0.00002 0.00013 -0.00012 0.00018 -0.00020 0.00003 -0.00006 0.00004 0.00002 0.00003 -0.00004 0.00004 0.00005 -0.00009 0.00001 -0.00005 -0.00007 -0.00029 0.00019 0.00013 0.00007 0.00006 -0.00011 -0.00011 0.00001 0.00002 0.00013 -0.00090 -0.00063 -0.00130 -0.00146 -0.00135 0.00045 0.00073 -0.00012 -0.00011 -0.00012 0.00080 0.00091 0.00005 0.00015 0.00023 0.00033 0.00016 0.00026 0.00040 0.00046 0.00050 0.00016 0.00022 0.00026 0.00018 0.00024 0.00028 -0.00083 -0.00080 -0.00072 -0.00054 -0.00051 -0.00042 -0.00060 -0.00057 -0.00048 0.00036 0.00010 0.00026 0.00000 0.00021 -0.00008 0.00030 0.00002 -0.00017 -0.00028 0.00011 0.00000 -0.00032 -0.00031 -0.00003 -0.00003 -0.00013 -0.00002 0.00000 0.00011 0.00003 0.00003 -0.00010 -0.00011 0.00003 0.00008 0.00010 0.00016 0.00022 0.00023 0.00005 0.00022 0.00002 0.00008 -0.00023 -0.00008 -0.00010 0.00000 0.00004 0.00000 0.00001 -0.00013 -0.00005 0.00005 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00035 -0.00019 0.00001 0.00004 0.00018 -0.00008 0.00011 -0.00021 -0.00007 0.00001 -0.00014 0.00012 0.00021 -0.00016 -0.00007 -0.00015 0.00017 -0.00002 0.00011 -0.00001 0.00004 -0.00010 0.00000 -0.00005 0.00007 0.00003 0.00012 -0.00010 -0.00002 -0.00012 0.00008 0.00005 -0.00012 0.00009 -0.00005 -0.00004 -0.00008 0.00012 -0.00005 0.00009 -0.00003 -0.00003 -0.00004 -0.00007 0.00008 -0.00017 -0.00017 0.00013 0.00022 -0.00002 0.00001 -0.00011 -0.00001 -0.00005 0.00000 0.00000 0.00017 -0.00089 -0.00119 -0.00061 -0.00066 -0.00066 0.00088 0.00072 -0.00016 -0.00008 -0.00026 0.00199 0.00216 -0.00049 -0.00033 -0.00081 -0.00065 -0.00077 -0.00061 -0.00081 -0.00075 -0.00071 -0.00045 -0.00039 -0.00035 -0.00061 -0.00054 -0.00050 0.00111 0.00116 0.00121 0.00083 0.00089 0.00094 0.00106 0.00112 0.00117 0.00008 0.00038 -0.00009 0.00022 -0.00041 -0.00026 -0.00026 -0.00010 0.00022 0.00004 -0.00008 -0.00026 0.00017 0.00004 0.00001 -0.00013 -0.00002 0.00016 0.00007 0.00025 -0.00004 0.00010 -0.00013 0.00001 0.00053 0.00052 0.00059 0.00063 0.00062 0.00069 0.00023 0.00057 0.00033 0.00034 -0.00014 -0.00012 -0.00012 -0.00004 -0.00012 -0.00007 -0.00008 -0.00012 -0.00019 -0.00006 -0.00003 0.00001 -0.00004 -0.00003 0.00003 -0.00004 -0.00003 0.00006 -0.00008 -0.00005 0.00000 -0.00008 -0.00004 -0.00008 -0.00010 -0.00006 -0.00001 -0.00012 -0.00012 -0.00083 -0.00050 0.00006 -0.00016 0.00010 0.00016 0.00013 -0.00016 -0.00010 0.00003 -0.00007 0.00004 0.00018 -0.00017 -0.00001 -0.00011 0.00006 0.00005 0.00021 0.00005 -0.00005 -0.00023 0.00007 -0.00006 -0.00002 0.00004 0.00023 -0.00008 0.00007 -0.00025 0.00006 0.00018 -0.00024 0.00026 -0.00025 -0.00001 -0.00014 0.00017 -0.00003 0.00011 -0.00006 0.00001 0.00000 -0.00016 0.00009 -0.00022 -0.00024 -0.00017 0.00041 0.00011 0.00009 -0.00005 -0.00012 -0.00017 0.00000 0.00001 0.00030 -0.00179 -0.00182 -0.00192 -0.00212 -0.00201 0.00133 0.00145 -0.00028 -0.00019 -0.00038 0.00279 0.00307 -0.00045 -0.00018 -0.00058 -0.00031 -0.00062 -0.00035 -0.00041 -0.00029 -0.00021 -0.00029 -0.00017 -0.00009 -0.00042 -0.00030 -0.00022 0.00027 0.00036 0.00050 0.00029 0.00038 0.00052 0.00047 0.00055 0.00069 0.00044 0.00048 0.00018 0.00022 -0.00021 -0.00033 0.00005 -0.00008 0.00005 -0.00023 0.00002 -0.00026 -0.00014 -0.00027 -0.00002 -0.00016 -0.00015 0.00014 0.00008 0.00037 -0.00001 0.00013 -0.00024 -0.00010 0.00056 0.00060 0.00068 0.00080 0.00084 0.00092 2.66552 2.79444 2.69739 2.78422 2.67453 1.86915 2.89218 2.93498 2.93397 2.09012 2.69305 2.68839 2.68885 2.66519 2.08364 2.09115 2.09072 2.08842 2.09084 2.08365 2.68258 2.66601 2.87162 2.06952 2.09773 2.09533 2.08275 2.08141 2.09316 2.08079 2.08115 2.09423 2.09488 2.05187 1.98506 1.92064 1.95721 1.96012 1.84709 1.94099 1.88738 1.86462 2.14143 2.09932 2.04242 2.05227 2.12180 2.10663 2.09157 2.05814 2.13207 1.93051 1.92144 1.94163 1.89726 1.88678 1.88488 1.93785 1.91775 1.93567 1.88527 1.89858 1.88727 2.05904 2.10097 2.12314 2.04880 2.11659 2.11777 2.10767 2.07396 2.10140 1.96235 1.95859 1.92811 1.88230 1.86050 1.86674 1.93639 1.92566 1.82945 1.92113 1.93205 1.91744 1.84895 1.93737 1.93986 1.91683 1.91764 1.90275 2.24873 -0.96803 1.13626 -0.99758 -3.06087 1.66521 -1.53200 3.11929 1.03931 -1.08159 -3.04042 0.09305 1.12212 -2.02658 -1.07864 2.05585 -3.10694 0.02755 -1.11216 3.07389 0.98506 1.09896 -0.99818 -3.08701 3.14106 1.04393 -1.04490 -0.94294 -3.02744 1.17014 3.13073 1.04623 -1.03938 1.07479 -1.00971 -3.09532 -0.06671 -3.13382 3.08177 0.01466 -0.03586 -3.11940 3.09902 0.01548 0.02869 -3.10478 3.09279 -0.04067 -3.10518 0.01798 -0.02057 3.10258 -3.09796 0.03519 0.03355 -3.11648 -0.00503 -3.12790 -3.13640 0.02391 -1.08686 1.03880 3.12027 2.04427 -2.11325 -0.03178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000020 0.008131 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.228734e-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 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 12 13 13 13 14 14 14 15 15 15 6 14 7 15 11 27 5 8 9 16 6 7 11 12 17 18 19 20 21 22 11 12 13 23 24 25 26 28 29 30 31 32 33 1.4104 1.4785 1.4272 1.4732 1.4154 0.9892 1.5305 1.5531 1.5527 1.1061 1.4251 1.4227 1.423 1.4104 1.1026 1.1066 1.1064 1.1052 1.1064 1.1026 1.4196 1.4108 1.5196 1.0952 1.1101 1.1088 1.1022 1.1015 1.1077 1.1011 1.1013 1.1083 1.1086 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 7 11 5 5 5 8 8 9 4 4 6 1 1 5 2 2 5 4 4 4 17 17 18 4 4 4 20 20 21 11 11 12 3 3 6 7 7 10 10 10 10 24 24 25 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 27 8 9 16 9 16 16 6 7 7 5 11 11 5 12 12 17 18 19 18 19 19 20 21 22 21 22 22 12 13 13 6 10 10 10 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 117.6107 113.7643 110.0413 112.1487 112.3007 105.8214 111.2029 108.1481 106.8406 122.6932 120.2859 117.0197 117.5756 121.5804 120.7019 119.8444 117.9192 122.1558 110.5982 110.0874 111.2499 108.7181 108.1005 107.9996 111.0317 109.8767 110.8929 108.0223 108.7768 108.1468 117.9705 120.3663 121.6605 117.3723 121.286 121.3399 120.7687 118.8197 120.4032 112.4276 112.2224 110.4717 107.8476 106.6082 106.9508 110.9598 110.3459 104.8292 110.0492 110.6921 109.8564 105.9398 111.01 111.155 109.8261 109.872 109.002 -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 = 0.0001|-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 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 14 14 6 6 6 15 15 7 7 7 27 27 8 8 9 9 16 16 5 5 5 9 9 9 16 16 16 5 5 5 8 8 8 16 16 16 4 4 7 7 4 4 6 6 1 1 5 5 2 2 5 5 12 12 13 13 11 11 13 13 11 11 11 12 12 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 14 14 14 7 7 15 15 15 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 5 11 28 29 30 5 12 31 32 33 6 10 6 7 6 7 6 7 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 11 1 11 2 12 2 12 3 10 3 10 10 23 10 23 3 6 3 6 7 23 7 23 24 25 26 24 25 128.9452 -55.3597 65.2126 -57.0359 -175.2601 95.3334 -87.8601 178.7382 59.5591 -61.9488 -174.3634 5.1555 64.3184 -116.1041 -61.7679 117.8096 -177.9793 1.5982 -63.6983 176.1377 56.4521 62.9824 -57.1816 -176.8672 179.9939 59.8299 -59.8557 -54.0422 -173.4799 67.0153 179.3606 59.9229 -59.5819 61.5543 -57.8834 -177.3882 -3.8473 -179.5821 176.5623 0.8274 -2.0426 -178.7094 177.5582 0.8915 1.641 -177.8776 177.2029 -2.3157 -177.9053 1.0459 -1.1773 177.774 -177.4915 2.0082 1.9179 -178.5824 -0.2879 -179.2226 -179.6892 1.3761 -62.3045 59.4843 178.7392 117.0827 -121.1285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,9,13,15,14,12,4,10,7,5,11,6,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3/rA:33OOOCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s4;s4;;s3s6s10;s7s10;s10;s1;s2;s4;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789588 0.000000 2.751620 5.516657 0.000000 2.832209 2.842128 4.891436 0.000000 2.391761 2.398116 3.660298 1.495026 0.000000 1.364070 3.666586 2.387552 2.504012 1.394904 0.000000 3.663005 1.362946 4.153800 2.502767 1.395030 2.415994 0.000000 3.000171 3.924778 5.303821 1.538874 2.520519 3.099787 3.577133 0.000000 3.000501 3.924597 5.303965 1.539055 2.520592 3.099935 3.577097 2.520845 0.000000 3.659899 3.653898 2.391257 4.285020 2.789994 2.416101 2.415992 5.074250 5.074312 0.000000 2.386842 4.152629 1.364030 3.785837 2.416111 1.394842 2.789773 4.393697 4.393949 1.395056 0.000000 4.154061 2.378657 3.662725 3.785231 2.416415 2.789997 1.395018 4.742929 4.742738 1.394914 2.416242 0.000000 4.898373 4.870033 2.846095 5.778177 4.283169 3.790078 3.777070 6.523030 6.523088 1.493263 2.511569 2.491815 0.000000 1.425390 5.775998 2.887661 3.865883 3.457468 2.378181 4.631220 4.220020 3.501997 4.283183 2.975066 4.964361 5.319183 0.000000 5.511809 1.425913 6.293746 3.443099 3.236410 4.469201 2.378202 4.044296 4.770686 4.453837 4.965366 3.215295 5.578822 6.688333 0.000000 3.910386 2.347132 5.768929 1.095779 2.138236 3.408757 2.577919 2.122517 2.112431 4.776311 4.554083 3.970765 6.239342 4.916585 2.811744 0.000000 2.421164 4.754975 4.908099 2.213005 2.896274 2.967312 4.148801 1.093479 2.783282 5.183399 4.247669 5.143386 6.574421 3.575676 4.978841 3.062832 0.000000 3.924292 4.505996 6.363423 2.172769 3.456375 4.135135 4.417716 1.095970 2.782323 6.114608 5.460621 5.677957 7.577601 5.006647 4.505333 2.389377 1.759068 0.000000 3.492663 3.793914 5.381422 2.184636 2.733523 3.344535 3.500865 1.095700 3.482815 4.946292 4.436325 4.555806 6.321781 4.855223 3.580105 2.519983 1.769516 1.768569 0.000000 3.420822 3.814860 5.303228 2.188872 2.703046 3.281481 3.488683 3.482301 1.095516 4.894667 4.369667 4.527269 6.267090 3.659045 4.909918 2.546257 3.771577 3.811556 4.335985 0.000000 3.965552 4.454777 6.381511 2.169560 3.446929 4.148206 4.385151 2.822561 1.096421 6.101454 5.466273 5.648274 7.563395 4.440782 5.144163 2.344219 3.199366 2.640285 3.820539 1.768035 0.000000 2.470607 4.789271 4.985564 2.211781 2.944149 3.032559 4.200764 2.737038 1.091626 5.261161 4.324534 5.210842 6.657370 2.728942 5.616218 3.045980 2.550687 3.061648 3.760658 1.774203 1.751336 0.000000 5.241419 2.606030 4.548292 4.651189 3.398223 3.877349 2.149696 5.628639 5.627975 2.160946 3.405279 1.087386 2.701370 6.022673 3.277439 4.640191 6.124602 6.502530 5.352900 5.333854 6.462827 6.190526 0.000000 5.114408 5.532658 2.846280 6.253755 4.784477 4.143266 4.411249 6.769370 7.094657 2.140691 2.830731 3.210329 1.095020 5.601470 6.045818 6.781007 6.725310 7.851003 6.458458 6.975696 8.136989 7.138108 3.451491 0.000000 5.115962 5.531000 2.849133 6.253644 4.784357 4.144165 4.410178 7.095116 6.769252 2.140628 2.832268 3.208739 1.095045 5.240077 6.409291 6.778127 7.063480 8.141560 7.033828 6.395258 7.836203 6.818173 3.448535 1.790610 0.000000 5.784594 4.833939 3.926657 6.255954 4.788638 4.569371 3.979133 7.078460 7.079251 2.153443 3.425467 2.585948 1.095706 6.275459 5.464103 6.547496 7.270603 8.092834 6.803134 6.760618 8.069048 7.352735 2.327934 1.761309 1.761524 0.000000 3.713240 5.936937 0.969548 5.688518 4.354812 3.205744 4.597315 6.155416 6.153568 2.436094 1.939646 3.823827 2.334019 3.788930 6.699272 6.491890 5.817597 7.230791 6.146204 6.066359 7.241072 5.896764 4.538168 2.201362 2.200973 3.423900 0.000000 2.074514 6.522845 2.513392 4.800565 4.209428 2.929765 5.279538 5.023389 4.577582 4.444869 3.098666 5.375268 5.234880 1.093484 7.388744 5.861514 4.286209 5.864809 5.523292 4.722327 5.519497 3.800993 6.407615 5.358040 5.068893 6.274047 3.323980 0.000000 2.100257 5.524886 3.045016 3.939125 3.426675 2.528111 4.422191 4.659495 3.399564 4.082710 2.975684 4.692455 5.080405 1.095657 6.615863 4.879517 4.224662 5.425107 5.332176 3.219347 4.377548 2.812257 5.686323 5.555198 4.864623 5.965193 3.823713 1.797825 0.000000 2.048028 6.394725 3.946919 4.121051 4.092503 3.223277 5.373780 4.301205 3.465885 5.318585 4.019706 5.886241 6.404103 1.094100 7.265516 5.162886 3.548140 4.893953 5.087961 3.757188 4.211857 2.472041 6.951128 6.678552 6.326005 7.345971 4.850059 1.765953 1.773827 0.000000 6.400948 2.050475 7.324780 4.041293 4.102253 5.415762 3.279731 4.655780 5.220402 5.448750 5.980029 4.145802 6.543090 7.536425 1.093486 3.177089 5.677200 4.897998 4.266421 5.316926 5.400666 6.167973 4.073545 7.063873 7.337036 6.342845 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H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13215 0.85957 0.92930 0.89487 1.30434 0.99293 1.19176 0.42774 0.15848 0.38971 1.13214 0.85961 0.92948 0.88561 1.12939 1.24180 1.12174 0.27424 0.35865 0.33826 1.13219 0.85955 0.94143 0.88124 0.99356 1.19417 1.30914 0.18780 0.39429 0.51983 1.17424 0.81407 0.72052 0.60688 0.88732 0.90094 0.86507 0.13773 0.06352 0.01998 1.17428 0.81378 0.75084 0.40838 0.91693 0.92197 0.79636 -0.14372 -0.10080 0.21714 1.17426 0.81376 0.76247 0.29747 0.95703 0.78346 0.86045 0.02323 0.01007 0.20352 1.17430 0.81383 0.76397 0.30254 0.83823 0.90629 0.84596 0.04964 -0.05580 0.19158 1.17423 0.81427 0.72622 0.69324 0.92408 0.92204 0.87207 0.22051 0.24129 0.14799 1.17423 0.81426 0.72627 0.69829 0.92427 0.90096 0.89308 0.21925 0.19955 0.18916 1.17425 0.81394 0.74597 0.35887 0.91065 0.90633 0.82268 -0.09309 -0.31722 0.21629 1.17427 0.81377 0.76394 0.33176 0.83469 0.91162 0.85484 0.07767 0.05627 0.20385 1.17431 0.81394 0.74705 0.54602 0.91785 0.93222 0.80070 0.23769 0.24420 0.25943 1.17413 0.81428 0.72049 0.74041 0.90291 0.92994 0.92675 0.18517 0.28800 0.20880 1.17430 0.81430 0.74911 0.66585 0.92933 0.87273 0.86001 0.18060 0.14044 0.14492 1.17431 0.81428 0.74831 0.66914 0.92232 0.92954 0.80744 0.18061 0.17065 0.11943 0.52096 0.23914 0.51188 0.22715 0.51641 0.27646 0.51637 0.27556 0.51515 0.26196 0.51607 0.27128 0.51723 0.24343 0.51785 0.22920 0.51306 0.25409 0.51313 0.25643 0.51298 0.22745 0.49132 0.13535 0.51641 0.23421 0.51730 0.27080 0.51918 0.25575 0.51775 0.24937 0.51938 0.26521 0.51949 0.26008 -1.9543 1.2810 -0.1125 2.3394 -77.2417 -85.1260 -94.2578 -1.5550 -4.1038 -7.6558 8.3001 0.4159 -8.7160 -1.5550 -4.1038 -7.6558 -45.4433 11.5199 1.1274 -4.8834 20.1000 -6.7951 -6.3415 1.2463 1.8620 -4.7239 -1902.6926 -1693.5656 -341.3004 36.0776 22.0235 57.8726 -12.7718 16.5158 17.3647 -632.1454 -421.1450 -378.5619 -12.2797 -22.7098 9.0821 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 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,9,13,15,14,12,4,10,7,5,11,6,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3/rA:33OOOCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s4;s4;;s3s6s10;s7s10;s10;s1;s2;s4;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890582 0.000000 2.813115 5.639155 0.000000 2.906247 2.906389 5.018063 0.000000 2.425128 2.466171 3.742428 1.530538 0.000000 1.410409 3.743721 2.424905 2.594208 1.425142 0.000000 3.708748 1.427227 4.212317 2.561817 1.422699 2.428439 0.000000 3.081882 3.986962 5.441870 1.553144 2.558754 3.215691 3.628093 0.000000 3.109022 3.982834 5.452894 1.552655 2.560627 3.197064 3.642708 2.562681 0.000000 3.772934 3.735925 2.470898 4.419437 2.889406 2.478176 2.452592 5.225550 5.214229 0.000000 2.473097 4.224641 1.415379 3.895990 2.475221 1.422978 2.798403 4.526963 4.520569 1.419578 0.000000 4.231116 2.431295 3.736055 3.873264 2.479746 2.821854 1.410387 4.835369 4.833518 1.410759 2.425701 0.000000 5.023352 4.989391 2.924884 5.939040 4.408954 3.867164 3.855002 6.701916 6.685728 1.519638 2.550605 2.559312 0.000000 1.478450 6.001650 2.892242 4.064907 3.603405 2.471418 4.789445 4.387211 3.764266 4.429322 3.074188 5.121579 5.446219 0.000000 5.630641 1.473165 6.391992 3.572629 3.331165 4.565818 2.429348 4.157167 4.907633 4.501648 5.024290 3.230254 5.649857 6.918658 0.000000 3.974401 2.312888 5.842952 1.106083 2.118743 3.448450 2.555080 2.169295 2.151564 4.820079 4.592806 3.964581 6.311361 5.118791 2.885848 0.000000 2.420660 4.766675 4.950099 2.198417 2.849392 2.988730 4.117440 1.102631 2.840137 5.240756 4.289549 5.146981 6.655141 3.657252 5.032668 3.092506 0.000000 3.978711 4.615285 6.492174 2.194846 3.511518 4.244427 4.509304 1.106581 2.787217 6.280962 5.594563 5.801288 7.772321 5.141877 4.700898 2.504967 1.795394 0.000000 3.623609 3.840994 5.577757 2.209510 2.804288 3.510845 3.560483 1.106381 3.531035 5.139396 4.619529 4.672726 6.549107 5.052445 3.646300 2.522556 1.788268 1.790320 0.000000 3.627076 3.834739 5.554730 2.205393 2.784799 3.446140 3.570562 3.528895 1.105160 5.087580 4.571214 4.647069 6.487278 4.061684 4.999282 2.509206 3.851463 3.804988 4.385453 0.000000 4.023851 4.584495 6.514018 2.191579 3.509103 4.239147 4.505124 2.805723 1.106408 6.266680 5.594545 5.785814 7.753368 4.649805 5.350707 2.468069 3.201500 2.574270 3.808052 1.789450 0.000000 2.481345 4.789339 5.005783 2.201736 2.882923 3.007017 4.166159 2.817010 1.102641 5.276510 4.327726 5.188540 6.688107 2.874000 5.709441 3.081719 2.648271 3.130741 3.847597 1.794906 1.788821 0.000000 5.325634 2.624049 4.642179 4.724101 3.456424 3.916350 2.162813 5.710012 5.699031 2.180240 3.428347 1.095168 2.784711 6.190190 3.249093 4.610135 6.125637 6.619369 5.454033 5.416749 6.590595 6.158127 0.000000 5.272692 5.670955 2.946840 6.448671 4.938774 4.260306 4.504614 6.987337 7.296597 2.197434 2.909397 3.289170 1.110071 5.731046 6.125552 6.887280 6.845175 8.085632 6.729268 7.235312 8.353200 7.219383 3.540354 0.000000 5.253119 5.682096 2.931621 6.435342 4.930216 4.230679 4.520141 7.290537 6.955710 2.193947 2.887003 3.309027 1.108842 5.374648 6.517292 6.877381 7.161995 8.345100 7.276794 6.655535 8.050855 6.860093 3.565235 1.793402 0.000000 5.908285 4.945083 4.009811 6.409772 4.912058 4.644237 4.058660 7.251920 7.226380 2.166941 3.460343 2.651195 1.102163 6.415140 5.524516 6.607270 7.347078 8.290197 7.021708 6.947418 8.257233 7.370858 2.416554 1.773816 1.776772 0.000000 3.790491 6.068315 0.989176 5.829303 4.453284 3.255612 4.666815 6.286149 6.334899 2.509506 1.985286 3.904527 2.406430 3.836888 6.773834 6.571771 5.847802 7.359992 6.320403 6.362193 7.411319 5.947485 4.643900 2.243565 2.314416 3.503551 0.000000 2.136382 6.482198 2.222867 4.894592 4.152541 2.814855 5.155515 5.211387 4.757647 4.237493 2.889539 5.194868 4.987089 1.101479 7.380302 5.917828 4.465610 6.057765 5.728721 4.964232 5.697208 3.937238 6.224575 5.158261 4.801744 6.028898 3.062055 0.000000 2.133455 5.851864 3.399156 4.039755 3.641665 2.750395 4.739466 4.690777 3.423262 4.546725 3.366602 5.109360 5.579187 1.107705 6.946193 4.999507 4.148577 5.364287 5.462608 3.454576 4.323405 2.590374 6.123589 6.055752 5.394834 6.466465 4.275222 1.810204 0.000000 2.057096 6.781739 3.806963 4.501407 4.348104 3.342721 5.646909 4.539834 4.059096 5.460012 4.076890 6.105312 6.486262 1.101138 7.614015 5.590924 3.656282 5.134183 5.282834 4.527751 4.750837 3.021321 7.188585 6.692483 6.432329 7.469903 4.739341 1.811876 1.807793 0.000000 6.571351 2.067410 7.432089 4.233957 4.228691 5.542324 3.334573 4.847783 5.424335 5.471342 6.044132 4.129013 6.568447 7.827357 1.101301 3.338313 5.821051 5.195608 4.390265 5.436438 5.706168 6.341411 3.979142 7.100288 7.403784 6.336296 7.811640 8.347451 7.768532 8.499169 0.000000 5.985613 2.137578 6.291067 4.365869 3.801921 4.818421 2.718168 4.860590 5.752676 4.251262 4.985341 3.037092 5.179158 7.268831 1.108283 3.848086 5.611910 5.525699 4.216171 5.828862 6.302029 6.451857 2.835343 5.551133 6.140087 4.934384 6.525222 7.581039 7.376531 8.027121 1.808064 0.000000 5.252593 2.139644 6.348820 3.153693 3.190530 4.394461 2.738545 3.354516 4.611914 4.804947 5.052478 3.725322 6.057442 6.638551 1.108625 2.565116 4.259753 3.848322 2.694351 4.946209 4.963440 5.352607 3.993926 6.409757 6.941782 6.097403 6.829057 7.165801 6.788702 7.208378 1.808853 1.804841 0.000000 0.6620197 0.5721640 0.3409274 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7504 LenP2D= 24883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.34D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.484027474127 -692.584595039139 -0.100567565011 -692.784110273163 -0.199515234024 -692.790513176491 -0.006402903328 -692.794615272807 -0.004102096316 -692.794998564458 -0.000383291651 -692.795021063314 -0.000022498856 -692.795025488825 -0.000004425511 -692.795061776387 -0.000036287561 -692.795062086108 -0.000000309721 -692.795062033790 0.000000052317 -692.795062149959 -0.000000116169 -692.795062155002 -0.000000005043 -692.795062155175 -0.000000000173 -692.795062155201 -0.000000000027 -692.795062155187 0.000000000014 -692.795062155 16 6.906060280434e+02 -3.775502430492e+03 1.313260248025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.68862078e-01 5.03992042e-01 -4.42414402e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019060190 -0.016323116 -0.018436916 0.026338525 0.012653004 0.030769657 -0.012226226 -0.033194455 -0.007320873 0.011808500 -0.015728009 -0.001509392 0.015919488 -0.007439170 -0.002054665 -0.009047273 0.011464236 0.003651681 -0.024002571 -0.004068594 -0.008515275 0.004173365 -0.000794796 -0.004853404 0.004594199 -0.001964055 0.005554613 0.001407490 0.019348338 0.004613384 0.006281719 0.017320021 0.003271103 0.000359799 0.004975301 0.000525759 -0.004475845 0.001809944 -0.000159959 -0.011748791 -0.018752051 0.008070403 0.006961716 0.007558236 -0.009499502 -0.000714020 0.008952337 0.002198631 -0.006521689 -0.002785584 0.001055143 0.007681102 -0.001423629 0.000222306 -0.000454008 0.004389495 -0.005867517 -0.001681968 0.002438007 0.006006788 0.007125782 -0.001034028 0.001258520 -0.005875664 -0.003827671 -0.003436137 -0.000275032 0.004935861 0.001248150 -0.008288168 0.000276791 -0.006729208 -0.009415141 -0.001649848 0.004932873 0.000777010 0.003038515 0.000686608 -0.014432469 0.008147184 -0.000108573 -0.008444780 0.000694065 0.000530356 -0.001945128 0.003477768 0.006120504 0.006046553 -0.005025107 -0.000567717 0.004177203 0.001956391 0.003967549 -0.004623834 0.006212899 -0.007294325 0.001459969 -0.005638281 -0.008330564 0.033194455 0.009377789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.814518660771 -692.814525185620 -0.000006524849 -692.814524851888 0.000000333732 -692.814525293244 -0.000000441356 -692.814525296350 -0.000000003106 -692.814525297311 -0.000000000962 -692.814525297518 -0.000000000207 -692.814525297504 0.000000000014 -692.814525298 8 6.893803157899e+02 -3.727359020123e+03 1.290043400532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793368 -18.771302 -18.765996 -9.960136 -9.953505 -9.944825 -9.937333 -9.929411 -9.917988 -9.909309 -9.905409 -9.898384 -9.893958 -9.867262 -9.865275 -0.972197 -0.941836 -0.939586 -0.773997 -0.722914 -0.684977 -0.672541 -0.633700 -0.616377 -0.612350 -0.596890 -0.546529 -0.530349 -0.513605 -0.463969 -0.459041 -0.445173 -0.421942 -0.401993 -0.390877 -0.389244 -0.385750 -0.384819 -0.380734 -0.372299 -0.361934 -0.349680 -0.347632 -0.344160 -0.333491 -0.319530 -0.313560 -0.300613 -0.293669 -0.282562 -0.275412 -0.269573 -0.259417 -0.228054 -0.210489 -0.194913 -0.180362 -0.028595 -0.020355 0.020840 0.049537 0.059912 0.091843 0.097120 0.098099 0.103110 0.115149 0.132474 0.136949 0.138460 0.142569 0.143669 0.153713 0.162088 0.164823 0.166147 0.174046 0.175791 0.178966 0.189903 0.195049 0.200793 0.204491 0.212889 0.219863 0.224688 0.235282 0.236481 0.243133 0.250540 0.262705 0.270835 0.283465 0.287350 0.293006 0.297932 0.307859 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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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13231 0.85942 0.93878 0.91549 1.26185 0.96623 1.20296 0.41747 0.18697 0.42144 1.13234 0.85942 0.94103 0.91607 1.11954 1.21860 1.08673 0.31014 0.36665 0.34382 1.13229 0.85946 0.94544 0.90235 0.98610 1.16245 1.30790 0.22178 0.39866 0.52655 1.17430 0.81409 0.71946 0.62243 0.86395 0.90002 0.85866 0.12959 0.07849 0.02406 1.17438 0.81382 0.74915 0.46292 0.90281 0.90249 0.78186 -0.14669 -0.14605 0.22614 1.17438 0.81379 0.76022 0.37413 0.93912 0.76380 0.84493 0.03500 0.00170 0.21133 1.17442 0.81385 0.76103 0.38391 0.81718 0.88658 0.83298 0.04851 -0.05796 0.20216 1.17427 0.81430 0.72493 0.70234 0.92033 0.91379 0.86608 0.22063 0.23101 0.15151 1.17426 0.81429 0.72493 0.70568 0.91987 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-0.294334 -0.442987 -0.185044 0.279175 0.081600 0.137336 -0.719185 -0.729940 0.446581 -0.019093 -0.614139 -0.873809 -0.528274 -0.522749 0.238639 0.257822 0.203970 0.204443 0.222205 0.208385 0.240580 0.249357 0.228279 0.235649 0.253625 0.372405 0.266855 0.211172 0.227350 0.231388 0.216300 0.219371 0.00000 -9.06523881e-01 5.16556488e-01 -1.77656009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3042 1.3130 -0.4516 2.6901 -77.1841 -84.2286 -94.5041 -1.5442 -3.6805 -7.5929 8.1215 1.0770 -9.1985 -1.5442 -3.6805 -7.5929 -53.5333 10.4011 -1.3489 -8.2575 20.4386 -10.7913 -6.1461 2.0737 -0.8233 -5.8385 -1994.9424 -1758.1228 -347.8969 23.8452 28.0506 70.7781 -2.3537 17.0785 23.7392 -659.3819 -438.0787 -394.9591 -11.5268 -26.6395 9.8321 0 -692.8145253 7.101E-9 3.526E-5 6.0381262,0.8007311,-6.8388573,-1.1480864,-2.7363816,-5.6451569 C01 [X(C12H18O3)] -0.9065239 0.5165565 -0.177656 @ 0.000070721 0.000046614 -0.000085345 0.000042311 -0.000022964 0.000077118 0.000000555 0.000121408 0.000046062 -0.000038989 0.000019559 0.000011065 -0.000008558 0.000050651 0.000012988 -0.000034164 0.000002252 0.000002032 -0.000034254 -0.000071255 -0.000019427 -0.000030870 0.000029519 0.000022834 -0.000020632 0.000032594 -0.000015939 -0.000013567 -0.000048269 0.000006327 0.000001062 -0.000116543 -0.000037467 -0.000006888 0.000052467 0.000002983 0.000008111 0.000004933 0.000019590 -0.000097413 -0.000054863 0.000101129 -0.000012562 0.000032958 -0.000100197 0.000014521 -0.000027979 -0.000007912 0.000022197 -0.000005361 -0.000007366 0.000006192 -0.000006131 -0.000005168 0.000004533 0.000001031 0.000005920 0.000004291 -0.000002290 -0.000003299 0.000008645 -0.000011042 0.000010107 0.000018272 -0.000003193 0.000004553 -0.000014259 -0.000011797 0.000001731 -0.000006760 0.000003651 0.000000119 0.000008275 -0.000000786 -0.000008585 -0.000003377 -0.000007313 -0.000014065 0.000037270 -0.000031940 -0.000037690 0.000026741 0.000004492 -0.000013898 0.000019397 -0.000004212 -0.000022659 0.000018404 0.000016425 -0.000012686 -0.000001935 0.000005731 0.000004831 0.000009356 -0.000006367 0.000028991 0.000003375 0.000008021 0.000033322 192.12659999999994 AuxInfo=1/0/N:8,9,13,15,14,12,4,10,7,5,11,6,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3/rA:33OOOCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s4;s4;;s3s6s10;s7s10;s10;s1;s2;s4;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000178272 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:8,9,13,15,14,12,4,10,7,5,11,6,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3/rA:33OOOCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s4;s4;;s3s6s10;s7s10;s10;s1;s2;s4;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20724.inp" -scrdir="/scratch/" chk=000178272-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 000178272 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000046 0.015125 0.004995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.731813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.1207862907 186 432 186 57 57 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 33 33 33 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 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,9,13,15,14,12,4,10,7,5,11,6,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3/rA:33OOOCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s4;s4;;s3s6s10;s7s10;s10;s1;s2;s4;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890581 0.000000 2.813115 5.639155 0.000000 2.906247 2.906388 5.018063 0.000000 2.425128 2.466170 3.742429 1.530537 0.000000 1.410409 3.743720 2.424906 2.594208 1.425142 0.000000 3.708749 1.427226 4.212318 2.561817 1.422699 2.428439 0.000000 3.081882 3.986961 5.441870 1.553144 2.558754 3.215691 3.628093 0.000000 3.109023 3.982833 5.452895 1.552654 2.560627 3.197064 3.642708 2.562681 0.000000 3.772934 3.735924 2.470899 4.419437 2.889406 2.478176 2.452592 5.225550 5.214229 0.000000 2.473096 4.224641 1.415379 3.895990 2.475221 1.422978 2.798404 4.526963 4.520569 1.419578 0.000000 4.231116 2.431295 3.736055 3.873264 2.479746 2.821854 1.410388 4.835369 4.833518 1.410759 2.425702 0.000000 5.023351 4.989391 2.924884 5.939039 4.408954 3.867164 3.855001 6.701916 6.685728 1.519637 2.550604 2.559312 0.000000 1.478451 6.001650 2.892243 4.064907 3.603405 2.471418 4.789445 4.387211 3.764266 4.429322 3.074187 5.121579 5.446219 0.000000 5.630641 1.473165 6.391992 3.572629 3.331165 4.565818 2.429347 4.157168 4.907633 4.501647 5.024290 3.230254 5.649856 6.918657 0.000000 3.974401 2.312887 5.842952 1.106083 2.118743 3.448450 2.555080 2.169295 2.151564 4.820079 4.592806 3.964581 6.311361 5.118791 2.885849 0.000000 2.420660 4.766675 4.950099 2.198417 2.849392 2.988729 4.117440 1.102632 2.840138 5.240755 4.289548 5.146981 6.655140 3.657251 5.032668 3.092507 0.000000 3.978711 4.615284 6.492175 2.194846 3.511518 4.244427 4.509304 1.106581 2.787217 6.280962 5.594563 5.801288 7.772320 5.141877 4.700899 2.504968 1.795394 0.000000 3.623609 3.840994 5.577757 2.209511 2.804288 3.510845 3.560483 1.106382 3.531035 5.139396 4.619530 4.672727 6.549107 5.052446 3.646301 2.522556 1.788269 1.790320 0.000000 3.627076 3.834738 5.554730 2.205393 2.784799 3.446139 3.570562 3.528895 1.105160 5.087580 4.571213 4.647068 6.487277 4.061683 4.999282 2.509206 3.851463 3.804989 4.385453 0.000000 4.023851 4.584494 6.514018 2.191579 3.509102 4.239146 4.505124 2.805723 1.106408 6.266679 5.594544 5.785814 7.753367 4.649804 5.350708 2.468069 3.201500 2.574270 3.808051 1.789450 0.000000 2.481345 4.789338 5.005784 2.201736 2.882923 3.007017 4.166159 2.817011 1.102642 5.276510 4.327726 5.188540 6.688106 2.873999 5.709442 3.081720 2.648271 3.130741 3.847597 1.794906 1.788821 0.000000 5.325634 2.624049 4.642180 4.724101 3.456424 3.916350 2.162812 5.710012 5.699032 2.180240 3.428348 1.095168 2.784712 6.190191 3.249092 4.610135 6.125636 6.619370 5.454033 5.416749 6.590595 6.158127 0.000000 5.272692 5.670955 2.946840 6.448671 4.938775 4.260306 4.504614 6.987337 7.296597 2.197434 2.909398 3.289170 1.110071 5.731046 6.125551 6.887280 6.845175 8.085632 6.729269 7.235312 8.353200 7.219383 3.540354 0.000000 5.253119 5.682096 2.931621 6.435342 4.930217 4.230679 4.520141 7.290538 6.955711 2.193948 2.887003 3.309027 1.108843 5.374648 6.517292 6.877382 7.161995 8.345100 7.276794 6.655535 8.050855 6.860093 3.565235 1.793402 0.000000 5.908285 4.945083 4.009811 6.409772 4.912058 4.644237 4.058660 7.251920 7.226379 2.166941 3.460343 2.651194 1.102164 6.415140 5.524515 6.607270 7.347078 8.290197 7.021709 6.947418 8.257233 7.370858 2.416554 1.773817 1.776772 0.000000 3.790491 6.068315 0.989176 5.829303 4.453284 3.255613 4.666815 6.286149 6.334899 2.509506 1.985286 3.904527 2.406430 3.836888 6.773833 6.571771 5.847802 7.359992 6.320403 6.362193 7.411319 5.947484 4.643900 2.243565 2.314416 3.503552 0.000000 2.136383 6.482198 2.222867 4.894592 4.152542 2.814856 5.155516 5.211388 4.757648 4.237493 2.889539 5.194868 4.987089 1.101479 7.380303 5.917828 4.465610 6.057766 5.728722 4.964232 5.697208 3.937238 6.224576 5.158262 4.801744 6.028898 3.062055 0.000000 2.133455 5.851864 3.399156 4.039754 3.641666 2.750396 4.739466 4.690777 3.423262 4.546725 3.366602 5.109360 5.579186 1.107705 6.946193 4.999508 4.148577 5.364287 5.462608 3.454576 4.323405 2.590373 6.123589 6.055753 5.394834 6.466465 4.275223 1.810205 0.000000 2.057097 6.781739 3.806963 4.501407 4.348104 3.342721 5.646909 4.539834 4.059096 5.460012 4.076890 6.105312 6.486262 1.101139 7.614015 5.590924 3.656281 5.134183 5.282835 4.527751 4.750836 3.021320 7.188585 6.692483 6.432329 7.469904 4.739341 1.811876 1.807793 0.000000 6.571351 2.067410 7.432089 4.233958 4.228691 5.542324 3.334572 4.847783 5.424335 5.471341 6.044133 4.129013 6.568446 7.827357 1.101301 3.338313 5.821051 5.195608 4.390265 5.436438 5.706168 6.341411 3.979141 7.100288 7.403784 6.336295 7.811640 8.347452 7.768532 8.499169 0.000000 5.985612 2.137577 6.291066 4.365869 3.801920 4.818420 2.718167 4.860589 5.752675 4.251261 4.985341 3.037091 5.179157 7.268830 1.108282 3.848085 5.611909 5.525699 4.216171 5.828862 6.302028 6.451856 2.835342 5.551132 6.140087 4.934383 6.525222 7.581039 7.376531 8.027121 1.808064 0.000000 5.252593 2.139643 6.348821 3.153693 3.190529 4.394461 2.738544 3.354516 4.611914 4.804947 5.052478 3.725323 6.057441 6.638550 1.108625 2.565116 4.259753 3.848322 2.694351 4.946209 4.963440 5.352607 3.993926 6.409757 6.941782 6.097403 6.829057 7.165801 6.788702 7.208379 1.808853 1.804841 0.000000 C12H18O3 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 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:8,9,13,15,14,12,4,10,7,5,11,6,3,2,1/E:(1,2)/CRV:6.3,8.3,9.3,10.3,11.3,12.3/rA:33OOOCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s5;s4;s4;;s3s6s10;s7s10;s10;s1;s2;s4;s8;s8;s8;s9;s9;s9;s12;s13;s13;s13;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6620198 0.5721640 0.3409274 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= 8001 NPrTT= 40272 LenC2= 7504 LenP2D= 24883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.34D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.527567690522 -692.612761515064 -0.085193824543 -692.798635705088 -0.185874190023 -692.808637332031 -0.010001626943 -692.814002818380 -0.005365486349 -692.814420699456 -0.000417881077 -692.814442761422 -0.000022061965 -692.814448427276 -0.000005665854 -692.814524277404 -0.000075850128 -692.814524556545 -0.000000279141 -692.814524520519 0.000000036027 -692.814524605530 -0.000000085012 -692.814524609856 -0.000000004326 -692.814524610027 -0.000000000171 -692.814524610071 -0.000000000044 -692.814524610060 0.000000000012 -692.814524610 16 6.893802305904e+02 -3.727358933889e+03 1.290043392398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511299. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 2.73D+02 9.75D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 8.44D+01 2.00D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 2.45D-01 3.98D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 7.94D-05 8.08D-04. 55 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 7.18D-09 7.59D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 4.41D-13 4.95D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 5.70D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.338 2.405 165.868 1.105 -2.197 93.139 295.880 -6.884 295.843 11.372 -20.176 152.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1875.500S 2017-09-14T02:00:44.000+02:00 -18.79336 -18.77131 -18.76600 -9.96013 -9.95350 -9.94483 -9.93733 -9.92942 -9.91799 -9.90931 -9.90541 -9.89838 -9.89397 -9.86727 -9.86528 -0.97219 -0.94184 -0.93959 -0.77399 -0.72292 -0.68498 -0.67254 -0.63370 -0.61638 -0.61235 -0.59689 -0.54653 -0.53035 -0.51360 -0.46397 -0.45904 -0.44517 -0.42194 -0.40199 -0.39088 -0.38924 -0.38575 -0.38482 -0.38074 -0.37230 -0.36193 -0.34968 -0.34763 -0.34416 -0.33349 -0.31953 -0.31356 -0.30061 -0.29367 -0.28256 -0.27541 -0.26957 -0.25942 -0.22806 -0.21049 -0.19491 -0.18036 -0.02859 -0.02035 0.02084 0.04954 0.05991 0.09184 0.09712 0.09810 0.10311 0.11515 0.13247 0.13695 0.13846 0.14257 0.14367 0.15371 0.16209 0.16483 0.16615 0.17405 0.17579 0.17897 0.18991 0.19505 0.20079 0.20449 0.21289 0.21986 0.22469 0.23528 0.23648 0.24313 0.25054 0.26271 0.27083 0.28347 0.28734 0.29300 0.29794 0.30785 0.31264 0.32080 0.32374 0.33698 0.34458 0.35828 0.37276 0.37705 0.38959 0.39238 0.40645 0.41042 0.41998 0.42943 0.43600 0.43908 0.45447 0.46208 0.47961 0.48635 0.50661 0.52789 0.53147 0.53469 0.57686 0.58660 0.60493 0.62900 0.64267 0.66295 0.70778 0.73802 0.74861 0.75409 0.79140 0.81622 0.83776 0.86708 0.89091 0.89744 0.90431 0.91692 0.94239 0.95119 0.96560 0.97358 0.98244 1.00557 1.03966 1.05691 1.06160 1.07586 1.07870 1.09464 1.11140 1.12077 1.12995 1.13373 1.15891 1.17763 1.18154 1.18455 1.19030 1.21084 1.23559 1.24220 1.26893 1.29405 1.30328 1.37508 1.41309 1.70264 1.75855 1.79811 22.31197 22.52890 22.53758 22.57382 22.58841 22.60900 22.63471 22.65490 22.68968 22.71453 22.71750 22.82127 41.52141 41.55985 41.59085 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 29 30 31 32 33 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.302958 -0.294346 -0.443006 -0.185223 0.278938 0.081760 0.137357 -0.719134 -0.729840 0.446585 -0.019056 -0.614097 -0.873804 -0.528259 -0.522734 0.238672 0.257827 0.203973 0.204450 0.222205 0.208383 0.240567 0.249350 0.228280 0.235650 0.253624 0.372405 0.266854 0.211164 0.227354 0.231389 0.216303 0.219372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.302958 -0.294346 -0.070602 0.053449 0.278938 0.081760 0.137357 -0.052885 -0.058685 0.446585 -0.019056 -0.364747 -0.156251 0.177112 0.144330 0.00000 8.93579813e-01 5.40738794e-01 1.70413063e-01 1.72337995e+02 2.40532998e+00 1.65867602e+02 1.10476313e+00 -2.19656804e+00 9.31391115e+01 -9.8256 -3.3503 -0.0003 0.0005 0.0006 7.4946 44.2414 61.2915 82.0220 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.2152 61.2856 82.0033 97.6021 101.9229 127.4260 155.0207 163.7743 167.7744 180.0695 208.8563 223.4794 238.0840 244.4221 259.8186 265.3532 271.1608 302.2519 326.8301 344.5566 380.1495 416.9060 430.5133 486.9772 512.8295 524.5947 603.4313 613.8172 654.9626 671.0033 776.1511 814.8686 862.2971 871.0196 890.1839 922.9530 941.2875 957.2834 979.1890 1031.3343 1040.9301 1047.0102 1111.2279 1111.6280 1114.1047 1120.7817 1146.3983 1151.2540 1154.6316 1191.7869 1197.8940 1214.7585 1308.5979 1317.9117 1333.4986 1366.7233 1381.7264 1386.5237 1395.0683 1417.5246 1430.9005 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