Gaussian 09 GINC-KIMIK2063 CBGUSER 000225621 EM64L-G09RevD.01 9-Dec-2017 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 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,15,16,13,14,12,11,9,18,10,6,4,7,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s5;s3s9;s4;s10s11;s6;s7;s13;s14s15;s3;s2s3;s18;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29320.inp" -scrdir="/scratch/" chk=000225621.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225621 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 16 16 14 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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 R34 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 19 19 19 8 18 10 17 18 5 6 11 8 9 7 13 8 14 10 20 12 12 21 22 15 23 16 24 16 25 26 27 28 29 19 30 31 32 1.2021 1.2163 1.4404 1.4833 1.4183 1.4311 1.4766 1.3812 1.5121 1.3738 1.4301 1.3829 1.5044 1.3799 1.4262 1.0954 1.3998 1.41 1.088 1.0888 1.4121 1.0865 1.4122 1.0907 1.3914 1.0905 1.0889 1.1036 1.1043 1.1029 1.5011 1.0981 1.0975 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 17 5 5 6 4 4 8 4 4 7 6 6 8 1 1 5 5 5 10 3 3 9 4 4 12 10 10 11 6 6 15 7 7 16 13 13 16 14 14 15 3 3 3 27 27 28 2 2 3 18 18 18 30 30 31 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 17 18 18 6 11 11 8 9 9 7 13 13 8 14 14 5 7 7 10 20 20 9 12 12 12 21 21 11 22 22 15 23 23 16 24 24 16 25 25 15 26 26 27 28 29 28 29 29 3 19 19 30 31 32 31 32 32 117.2045 121.54 121.1412 108.5729 120.2175 131.2084 109.0555 121.81 129.1342 108.4611 131.036 120.5028 109.3987 121.1275 129.4738 127.7082 127.7784 104.5091 117.6806 121.4269 120.8804 119.1888 120.0736 120.7347 118.7627 121.3638 119.872 120.7847 120.6454 118.5633 118.1662 121.486 120.3477 118.234 120.9691 120.7969 121.2718 118.8969 119.8313 120.6976 119.1967 120.1057 110.6703 110.947 111.3753 106.5381 108.7804 108.3694 119.9451 122.9781 117.0764 112.4228 112.7249 109.3221 108.2881 106.7974 106.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 17 17 18 18 10 10 10 18 18 18 10 10 17 17 6 6 11 11 5 5 11 11 5 5 6 6 4 4 9 9 4 4 8 8 4 4 13 13 4 4 7 7 6 6 14 14 6 6 8 8 5 5 20 20 3 3 9 9 4 4 21 21 6 6 23 23 7 7 24 24 13 13 25 25 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 10 10 10 10 17 17 17 17 17 17 18 18 18 18 5 5 5 5 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 9 12 9 12 27 28 29 27 28 29 2 19 2 19 8 9 8 9 7 13 7 13 12 21 12 21 1 7 1 7 10 20 10 20 8 14 8 14 15 23 15 23 1 5 1 5 16 24 16 24 3 12 3 12 11 22 11 22 10 22 10 22 16 25 16 25 15 26 15 26 14 26 14 26 30 31 32 30 31 32 -142.1708 37.2202 41.6735 -138.9355 139.3229 21.2762 -99.5342 -44.5051 -162.5518 76.6378 -4.4961 175.73 179.4988 -0.2751 -0.4156 179.7452 179.9306 0.0913 0.1303 -179.7574 179.7327 -0.155 -0.1763 179.3917 -179.7402 -0.1721 -178.761 0.5238 1.0629 -179.6523 0.5607 -178.1855 -179.2434 2.0104 0.2093 -179.8473 -179.889 0.0544 179.8349 -0.0768 -0.0415 -179.9532 178.84 -0.4442 -1.0973 179.6185 -0.0329 179.9289 179.898 -0.1402 178.2413 -1.1455 -3.0052 177.608 -178.2891 2.653 1.0923 -177.9655 -0.4127 178.6644 -179.9873 -0.9102 0.0099 -179.9524 179.9226 -0.0396 0.001 179.9542 -179.9608 -0.0076 0.0107 -179.9421 179.9727 0.0199 -115.4086 121.8499 3.0137 64.3578 -58.3836 -177.2199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 51159 LenC2= 8624 LenP2D= 28389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.10D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00708 0.00876 0.01034 0.01067 0.01454 0.01505 0.01610 0.01681 0.01730 0.01787 0.01800 0.01989 0.02012 0.02034 0.02066 0.02076 0.02116 0.02131 0.02176 0.02184 0.02195 0.02205 0.03664 0.04507 0.06952 0.07100 0.07399 0.07508 0.14262 0.15508 0.15831 0.15999 0.16000 0.16000 0.16000 0.16006 0.16019 0.16055 0.16068 0.16253 0.16476 0.21994 0.22196 0.22622 0.23054 0.23647 0.24057 0.24497 0.24730 0.24982 0.24999 0.25014 0.25483 0.28343 0.30825 0.31574 0.33003 0.33212 0.33237 0.33359 0.33847 0.33905 0.34003 0.34183 0.34433 0.34598 0.34750 0.34787 0.34960 0.35091 0.35272 0.35622 0.36278 0.37708 0.38034 0.39931 0.41155 0.42523 0.42986 0.43338 0.45615 0.46999 0.47326 0.47536 0.49033 0.50865 0.52303 0.78396 0.99742 RFO step: Lambda=-8.32107775D-08. 1 2 0.00042842 0.00000017 0.00000041 0.00000039 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 R34 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.38335 2.39110 2.72269 2.79836 2.67323 2.69773 2.80796 2.65176 2.85047 2.64215 2.69942 2.65744 2.84539 2.65102 2.69813 2.06098 2.68741 2.67916 2.06988 2.06854 2.68528 2.07034 2.68155 2.06936 2.67707 2.07102 2.06962 2.07803 2.08226 2.09366 2.88840 2.09048 2.08725 2.07796 2.05064 2.12019 2.10776 1.89627 2.08059 2.30631 1.89940 2.14087 2.24288 1.89170 2.29761 2.09387 1.90290 2.12465 2.25563 2.22596 2.22274 1.83446 2.06246 2.10395 2.11676 2.11765 2.08190 2.08320 2.07519 2.12155 2.08640 2.12404 2.08823 2.07072 2.06819 2.11913 2.09587 2.06450 2.09809 2.12059 2.11610 2.08403 2.08305 2.09905 2.09569 2.08844 1.92450 1.90756 1.96213 1.88047 1.89014 1.89707 2.13306 2.10875 2.04137 1.94863 1.96697 1.86816 1.88517 1.89154 1.90171 -2.58620 0.52334 0.65753 -2.51611 2.62931 0.56531 -1.54279 -0.61365 -2.67765 1.49743 -0.03087 3.10918 -3.06701 0.07304 -0.00782 -3.13996 3.12934 -0.00280 0.00323 -3.14043 -3.13314 0.00639 0.00487 3.13693 3.14079 -0.01033 -3.12665 0.00919 0.00477 3.14061 0.00023 -3.13499 -3.12993 0.01803 0.00268 3.13986 -3.13712 0.00005 -3.14083 0.00157 -0.00150 3.14089 3.12866 -0.00719 -0.00808 3.13926 0.00157 -3.14070 3.13777 -0.00450 3.10968 0.00016 -0.03833 3.13533 -3.10813 0.05500 0.00205 -3.11800 -0.00460 3.11566 -3.13686 -0.01660 0.00135 -3.13988 -3.14104 0.00091 -0.00172 3.13918 3.14056 -0.00172 0.00028 -3.14063 3.14151 0.00061 -1.97258 2.18517 0.09477 1.17054 -0.95490 -3.04530 0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00006 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00011 -0.00001 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00016 -0.00008 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 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0.00003 0.00009 0.00008 0.00001 -0.00003 -0.00006 -0.00003 0.00003 -0.00006 -0.00002 0.00003 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00011 -0.00009 -0.00003 -0.00001 -0.00005 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00005 -0.00001 -0.00005 0.00011 0.00010 -0.00023 0.00002 -0.00008 0.00007 -0.00002 0.00011 -0.00010 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00005 0.00018 -0.00004 -0.00012 0.00000 0.00002 -0.00001 0.00010 -0.00005 -0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00005 0.00002 -0.00001 -0.00008 -0.00005 0.00013 0.00010 -0.00021 -0.00001 0.00001 0.00012 0.00000 -0.00073 -0.00024 -0.00053 -0.00005 0.00038 0.00045 0.00045 0.00020 0.00028 0.00028 0.00047 0.00044 0.00066 0.00062 0.00004 0.00002 0.00014 0.00012 0.00014 -0.00001 0.00003 -0.00013 -0.00011 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2.65180 2.85046 2.64212 2.69937 2.65744 2.84539 2.65099 2.69811 2.06097 2.68756 2.67907 2.06985 2.06852 2.68523 2.07031 2.68152 2.06933 2.67705 2.07101 2.06961 2.07805 2.08222 2.09366 2.88841 2.09042 2.08726 2.07791 2.05091 2.12021 2.10747 1.89630 2.08050 2.30638 1.89938 2.14100 2.24276 1.89171 2.29762 2.09385 1.90287 2.12469 2.25562 2.22597 2.22273 1.83447 2.06247 2.10394 2.11675 2.11778 2.08193 2.08305 2.07518 2.12159 2.08637 2.12415 2.08822 2.07061 2.06819 2.11914 2.09586 2.06448 2.09815 2.12056 2.11611 2.08400 2.08307 2.09906 2.09566 2.08846 1.92446 1.90760 1.96217 1.88043 1.89013 1.89708 2.13299 2.10879 2.04140 1.94871 1.96670 1.86814 1.88518 1.89172 1.90174 -2.58694 0.52315 0.65683 -2.51627 2.62969 0.56573 -1.54243 -0.61330 -2.67726 1.49776 -0.03024 3.10942 -3.06637 0.07329 -0.00773 -3.13991 3.12950 -0.00267 0.00331 -3.14046 -3.13316 0.00627 0.00474 3.13676 3.14076 -0.01041 -3.12663 0.00899 0.00483 3.14045 0.00026 -3.13480 -3.12995 0.01818 0.00249 3.13974 -3.13724 0.00002 -3.14071 0.00163 -0.00150 3.14085 3.12869 -0.00694 -0.00814 3.13941 0.00161 -3.14076 3.13790 -0.00446 3.11005 -0.00001 -0.03812 3.13499 -3.10849 0.05488 0.00223 -3.11759 -0.00462 3.11540 -3.13684 -0.01681 0.00136 -3.13990 -3.14097 0.00095 -0.00174 3.13914 3.14064 -0.00167 0.00027 -3.14061 3.14153 0.00065 -1.97386 2.18401 0.09374 1.16963 -0.95568 -3.04595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000017 0.001933 0.000428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.084538e-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 R34 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 19 19 19 8 18 10 17 18 5 6 11 8 9 7 13 8 14 10 20 12 12 21 22 15 23 16 24 16 25 26 27 28 29 19 30 31 32 1.2612 1.2653 1.4408 1.4808 1.4146 1.4276 1.4859 1.4033 1.5084 1.3982 1.4285 1.4063 1.5057 1.4029 1.4278 1.0906 1.4221 1.4178 1.0953 1.0946 1.421 1.0956 1.419 1.0951 1.4166 1.0959 1.0952 1.0996 1.1019 1.1079 1.5285 1.1062 1.1045 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 17 5 5 6 4 4 8 4 4 7 6 6 8 1 1 5 5 5 10 3 3 9 4 4 12 10 10 11 6 6 15 7 7 16 13 13 16 14 14 15 3 3 3 27 27 28 2 2 3 18 18 18 30 30 31 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 17 18 18 6 11 11 8 9 9 7 13 13 8 14 14 5 7 7 10 20 20 9 12 12 12 21 21 11 22 22 15 23 23 16 24 24 16 25 25 15 26 26 27 28 29 28 29 29 3 19 19 30 31 32 31 32 32 117.4929 121.478 120.7659 108.6484 119.2091 132.1419 108.8274 122.6628 128.5073 108.3866 131.6433 119.97 109.0281 121.7334 129.238 127.5383 127.3539 105.107 118.1704 120.5473 121.2812 121.3324 119.2839 119.3586 118.8998 121.5561 119.5419 121.6988 119.6467 118.6433 118.4985 121.4171 120.0844 118.2874 120.2119 121.5007 121.2438 119.4059 119.3502 120.2668 120.0741 119.6591 110.2655 109.2951 112.4216 107.7429 108.2972 108.6944 122.2153 120.8227 116.9619 111.6483 112.6991 107.0376 108.0124 108.3773 108.9597 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 17 17 18 18 10 10 10 18 18 18 10 10 17 17 6 6 11 11 5 5 11 11 5 5 6 6 4 4 9 9 4 4 8 8 4 4 13 13 4 4 7 7 6 6 14 14 6 6 8 8 5 5 20 20 3 3 9 9 4 4 21 21 6 6 23 23 7 7 24 24 13 13 25 25 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 10 10 10 10 17 17 17 17 17 17 18 18 18 18 5 5 5 5 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 9 12 9 12 27 28 29 27 28 29 2 19 2 19 8 9 8 9 7 13 7 13 12 21 12 21 1 7 1 7 10 20 10 20 8 14 8 14 15 23 15 23 1 5 1 5 16 24 16 24 3 12 3 12 11 22 11 22 10 22 10 22 16 25 16 25 15 26 15 26 14 26 14 26 30 31 32 30 31 -148.1783 29.9854 37.6736 -144.1626 150.6485 32.3898 -88.3955 -35.1595 -153.4183 85.7964 -1.7686 178.1427 -175.7266 4.1847 -0.448 -179.9064 179.2979 -0.1605 0.1853 -179.9332 -179.5157 0.3658 0.2789 179.7329 179.9542 -0.5917 -179.144 0.5263 0.2734 179.9437 0.0132 -179.6218 -179.3318 1.0333 0.1538 179.9007 -179.744 0.0029 -179.9564 0.0898 -0.0862 179.96 179.2593 -0.4118 -0.4628 179.8661 0.0899 -179.949 179.7809 -0.258 178.1716 0.0091 -2.1963 179.6412 -178.0829 3.1511 0.1176 -178.6485 -0.2638 178.5143 -179.729 -0.951 0.0773 -179.9021 -179.9682 0.0524 -0.0985 179.8619 179.941 -0.0987 0.0159 -179.9446 179.9954 0.0349 -113.0204 125.2008 5.43 67.0669 -54.7119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,13,14,12,11,9,18,10,6,4,7,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s5;s3s9;s4;s10s11;s6;s7;s13;s14s15;s3;s2s3;s18;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.996668 0.000000 5.527802 2.283253 0.000000 3.560210 4.977941 4.231232 0.000000 2.440298 4.000499 3.711520 1.431054 0.000000 3.558093 6.220051 5.683465 1.476601 2.361007 0.000000 2.433860 6.202748 6.084971 2.358558 2.385257 1.430068 0.000000 1.202070 4.933809 5.074151 2.397382 1.512131 2.395260 1.504357 0.000000 3.116596 2.767061 2.472378 2.451092 1.373813 3.672004 3.735838 2.606940 0.000000 4.515270 2.785792 1.440447 2.791071 2.396191 4.245532 4.718796 3.857138 1.426185 0.000000 4.813695 4.995739 3.758182 1.381226 2.438297 2.602961 3.714976 3.707154 2.850466 2.442921 0.000000 5.192799 4.032350 2.460737 2.402087 2.779913 3.834542 4.706582 4.273434 2.456434 1.399817 1.409976 0.000000 4.813296 7.484765 6.801296 2.602737 3.718338 1.382944 2.442400 3.706815 4.981963 5.367398 3.294505 4.681477 0.000000 3.120159 7.448106 7.453235 3.671908 3.743788 2.447313 1.379875 2.608919 5.068863 6.096832 4.979965 6.055926 2.845362 0.000000 5.180153 8.554672 8.061867 3.831067 4.704302 2.397921 2.775385 4.262292 6.050478 6.621713 4.681396 6.047926 1.412064 2.436515 0.000000 4.505973 8.543027 8.342909 4.241841 4.718591 2.787294 2.396275 3.848633 6.089917 6.927628 5.364211 6.621466 2.443305 1.412212 1.391406 0.000000 6.765376 3.632721 1.483282 5.067962 4.815984 6.528268 7.108867 6.233127 3.715413 2.495711 4.301192 2.935156 7.501963 8.480301 8.828600 9.255294 0.000000 5.710243 1.216318 1.418301 5.132387 4.343940 6.510943 6.692957 5.501767 3.007533 2.494757 4.868559 3.667841 7.715983 8.011887 8.896773 9.027761 2.527370 0.000000 7.111022 2.391773 2.490628 6.569724 5.823163 7.976252 8.182663 6.971208 4.471606 3.836389 6.174796 4.865599 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 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 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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 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 1.13244 0.85919 0.97610 0.83778 1.34480 1.10055 0.96014 0.38364 0.19010 0.32503 1.13243 0.85926 0.97009 0.84527 1.27036 1.10277 1.04313 0.36489 0.28934 0.34058 1.15919 0.83104 0.81547 0.74402 0.94742 1.00962 1.12100 0.10450 0.16561 0.35873 1.17430 0.81371 0.75363 0.43833 0.91399 0.93077 0.78288 -0.11449 -0.19453 0.20368 1.17430 0.81364 0.74871 0.48828 0.93684 0.90289 0.78884 -0.07957 -0.19693 0.22966 1.17433 0.81370 0.75626 0.42684 0.92244 0.92782 0.76884 -0.10396 -0.17274 0.20268 1.17430 0.81370 0.75119 0.45618 0.92917 0.90926 0.79090 -0.03174 -0.22817 0.22079 1.17453 0.81359 0.79211 0.30394 0.93447 0.88148 0.69750 0.42584 0.11375 0.15892 1.17434 0.81384 0.75285 0.60224 0.93964 0.95069 0.73886 0.11842 0.23519 0.19797 1.17438 0.81406 0.76217 0.32616 0.80896 0.94927 0.81622 -0.13128 -0.19766 0.18371 1.17431 0.81399 0.74737 0.55613 0.92246 0.94462 0.77554 0.10001 0.14830 0.23506 1.17433 0.81402 0.75057 0.54426 0.93092 0.92698 0.77706 0.09099 0.14151 0.24584 1.17432 0.81401 0.74975 0.54429 0.92208 0.94515 0.77436 0.04945 0.20045 0.23676 1.17436 0.81396 0.75416 0.57139 0.93017 0.95533 0.74130 0.05991 0.21331 0.21370 1.17441 0.81408 0.75889 0.51246 0.93206 0.92980 0.74844 0.07871 0.04402 0.23215 1.17438 0.81413 0.75530 0.51477 0.94192 0.91393 0.76613 0.14375 -0.02236 0.23514 1.17425 0.81437 0.73252 0.71862 0.92432 0.85161 0.91294 0.18473 0.14068 0.19674 1.17451 0.81413 0.79519 0.21866 0.91826 0.82034 0.76456 0.04909 0.10316 0.13938 1.17415 0.81427 0.72570 0.71563 0.87332 0.94850 0.93439 0.15480 0.23168 0.22194 0.50515 0.17758 0.51928 0.23250 0.51882 0.23291 0.51999 0.23075 0.51514 0.20646 0.51815 0.24940 0.51825 0.24423 0.51230 0.24739 0.50946 0.23986 0.51327 0.25541 0.50783 0.25541 0.50908 0.25112 0.50354 0.22835 -1.8514 6.1950 -1.1629 6.5695 -74.5080 -111.4672 -114.1893 -6.9035 7.4921 2.1980 25.5469 -11.4124 -14.1345 -6.9035 7.4921 2.1980 -20.6757 41.4814 -6.8884 17.6237 26.5250 -16.7965 -0.7271 -3.6567 3.6373 -3.3339 -5610.3980 -1274.6937 -236.5500 -43.1394 91.8471 37.3356 -7.3292 27.2745 -14.0789 -1269.7791 -1227.4191 -258.9446 37.7219 38.3276 -3.4581 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,13,14,12,11,9,18,10,6,4,7,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s5;s3s9;s4;s10s11;s6;s7;s13;s14s15;s3;s2s3;s18;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025991 0.000000 5.584817 2.347463 0.000000 3.608655 5.096665 4.283071 0.000000 2.486806 4.090516 3.756971 1.427578 0.000000 3.609094 6.340466 5.744003 1.485910 2.366957 0.000000 2.482392 6.295294 6.139553 2.363790 2.392977 1.428473 0.000000 1.261214 4.995879 5.112911 2.388121 1.508405 2.389608 1.505718 0.000000 3.148776 2.824096 2.500775 2.479371 1.398163 3.707182 3.764513 2.618459 0.000000 4.554813 2.846114 1.440785 2.843239 2.424524 4.304565 4.763389 3.875182 1.427789 0.000000 4.872065 5.116920 3.783072 1.403254 2.441776 2.641048 3.744858 3.713650 2.867343 2.480180 0.000000 5.236789 4.138868 2.470370 2.429419 2.785091 3.874192 4.735124 4.277097 2.460078 1.422117 1.417753 0.000000 4.880166 7.642449 6.890013 2.638653 3.748745 1.406257 2.454602 3.721907 5.043875 5.458483 3.361917 4.753785 0.000000 3.159438 7.549423 7.527884 3.704046 3.772122 2.473168 1.402857 2.628202 5.114499 6.162715 5.039901 6.111887 2.868929 0.000000 5.245834 8.707877 8.155483 3.873098 4.741371 2.429748 2.797874 4.286501 6.115850 6.715297 4.755950 6.125722 1.420991 2.459048 0.000000 4.555258 8.673935 8.435445 4.289085 4.757626 2.826863 2.422467 3.873399 6.151437 7.016043 5.444741 6.700055 2.472722 1.419014 1.416646 0.000000 6.861563 3.685809 1.480826 5.104878 4.867968 6.578483 7.170166 6.291209 3.762196 2.497713 4.283575 2.897230 7.570211 8.566011 8.909078 9.349618 0.000000 5.743562 1.265315 1.414612 5.193905 4.390727 6.580353 6.749509 5.537779 3.025103 2.491087 4.915434 3.699501 7.818339 8.084998 9.001255 9.123003 2.517355 0.000000 7.167440 2.432933 2.509590 6.654684 5.895150 8.069601 8.263800 7.033335 4.516223 3.858938 6.241520 4.917904 9.280533 9.598753 10.493634 10.640078 2.868131 1.528476 0.000000 2.973644 2.330983 2.759802 3.463883 2.166643 4.529543 4.288404 2.901723 1.090621 2.201166 3.957795 3.458139 5.915378 5.526946 6.865704 6.710591 4.128206 2.805739 4.222511 0.000000 5.789198 6.112749 4.647092 2.185777 3.448980 2.978259 4.300233 4.573632 3.962430 3.463458 1.095331 2.177413 3.226955 5.450717 4.643110 5.580797 4.909739 5.837957 7.082308 5.052958 0.000000 6.326216 4.636179 2.686401 3.414580 3.879547 4.789398 5.763493 5.369644 3.451856 2.181892 2.167039 1.094625 5.493699 7.118591 6.903314 7.606542 2.583419 3.965649 4.927649 4.367124 2.482594 0.000000 5.792223 7.972250 6.967989 2.969904 4.295895 2.187243 3.458402 4.576259 5.448484 5.586649 3.221542 4.634002 1.095577 3.964398 2.186385 3.461051 7.468792 8.008232 9.408132 6.421081 2.735275 5.184774 0.000000 2.987571 7.778872 8.015636 4.531746 4.301247 3.462539 2.170992 2.914633 5.530117 6.725306 5.915768 6.866375 3.963863 1.095060 3.460034 2.199230 9.141055 8.427595 9.920138 5.742578 6.427608 7.914439 5.059382 0.000000 6.335319 9.713867 9.065975 4.797464 5.775472 3.422860 3.893756 5.381188 7.129975 7.631580 5.509027 6.915545 2.179348 3.446717 1.095937 2.174839 9.733993 9.964819 11.441530 7.919533 5.209182 7.597602 2.508284 4.361883 0.000000 5.309160 9.657257 9.503814 5.382864 5.796537 3.921916 3.420042 4.795457 7.181050 8.091606 6.534631 7.795250 3.458415 2.184178 2.177574 1.095196 10.433899 10.155079 11.674376 7.678962 6.633494 8.698303 4.355479 2.540056 2.495763 0.000000 7.450097 3.927245 2.128406 6.061083 5.675549 7.521847 8.009150 7.019917 4.464477 3.373554 5.329274 3.960219 8.562415 9.391255 9.874099 10.245276 1.099645 2.678676 2.479969 4.607445 5.979803 3.675144 8.501684 9.893697 10.723683 11.317771 0.000000 6.801056 4.440889 2.117860 4.787631 4.721504 6.202697 6.879049 6.135518 3.817342 2.602039 3.913567 2.683589 7.107079 8.248934 8.444749 8.948437 1.101883 3.378983 3.875894 4.331641 4.448025 2.366128 6.957026 8.877584 9.226977 10.026053 1.778166 0.000000 7.563575 4.170393 2.161450 5.470224 5.424951 6.940604 7.669212 6.902329 4.415299 3.034208 4.459162 3.081331 7.819992 9.069603 9.203315 9.758716 1.107917 3.040586 3.233647 4.883527 4.914184 2.433603 7.596553 9.713922 9.964246 10.852807 1.789322 1.795608 0.000000 7.432121 3.129447 2.877936 7.041881 6.248333 8.449678 8.610427 7.350822 4.859208 4.246411 6.646846 5.322947 9.673576 9.934966 10.876622 10.998393 2.956616 2.192609 1.106235 4.505757 7.493256 5.331308 9.813894 10.228530 11.832644 12.026335 2.226692 3.799670 3.542448 0.000000 7.943486 3.204879 2.807724 6.982916 6.418086 8.438878 8.794669 7.673856 5.096421 4.183350 6.365312 4.983191 9.556721 10.162228 10.835872 11.110476 2.741041 2.204351 1.104524 4.996633 7.080961 4.757810 9.563449 10.573508 11.728009 12.169283 2.376370 3.822903 2.734628 1.788681 0.000000 7.410910 2.501285 3.397689 7.295371 6.419619 8.652082 8.720234 7.421142 5.056304 4.614411 7.007875 5.749549 9.904833 10.004748 11.059363 11.109693 3.945050 2.128446 1.099609 4.593250 7.887224 5.837413 10.101687 10.237954 12.034574 12.112899 3.571075 4.953187 4.246311 1.788829 1.793970 0.000000 1.0201326 0.1924161 0.1656797 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 51159 LenC2= 8592 LenP2D= 28221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.14D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.304912768967 -821.228505686426 0.076407082541 -821.526963790935 -0.298458104509 -821.537863596098 -0.010899805163 -821.633546267973 -0.095682671875 -821.638619338633 -0.005073070660 -821.639806196889 -0.001186858256 -821.639892922050 -0.000086725162 -821.639924110201 -0.000031188151 -821.640019484327 -0.000095374126 -821.640019025921 0.000000458407 -821.640019751759 -0.000000725838 -821.640019796518 -0.000000044759 -821.640019817236 -0.000000020718 -821.640019820714 -0.000000003478 -821.640019820825 -0.000000000111 -821.640019820818 0.000000000007 -821.640019820817 0.000000000000 -821.640019821 18 8.184707829831e+02 -4.513243374932e+03 1.573689811235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.28402066e-01 2.43730776e+00 -4.57520948e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 6 6 6 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 -0.010482725 -0.085937388 -0.016446269 0.028726350 -0.056437030 0.035215690 -0.003508774 0.012307971 -0.008065712 0.008209024 -0.014822186 -0.002058577 0.016690266 0.006325258 0.002191433 -0.011733099 -0.012107981 -0.002468518 -0.011226280 0.008917594 0.001532626 0.007816037 0.080621260 0.014940111 -0.014539246 -0.005556864 -0.001277947 -0.014547218 -0.015668938 -0.000775043 -0.003253735 0.010216955 0.001081634 0.001771832 0.008527887 0.000476717 0.006113193 0.007864023 0.001555383 0.010413711 -0.008743943 -0.001338551 0.003387616 0.015025142 0.002723158 0.008529578 -0.013166218 -0.001987416 -0.001469932 -0.000715049 0.000137523 -0.012703013 0.045849956 -0.028553980 -0.015906923 -0.004758041 0.002518000 0.001945269 0.003257184 -0.001022258 0.001610083 0.004641023 0.001012160 -0.003802060 0.002340907 0.000375289 -0.000647610 0.005990811 0.000980877 -0.000043764 -0.003192084 -0.000585110 0.003365547 0.001805884 0.000456151 0.004510426 -0.000559317 0.000123025 -0.000617932 -0.000349060 0.001695994 0.001173317 -0.002764777 0.002437206 -0.002265014 0.003137421 0.000379892 -0.001014950 0.001628978 -0.004937355 -0.001004467 0.005694632 0.000006073 0.004504491 0.000625991 -0.000322204 0.085937388 0.016596370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.652931655830 -821.652953766035 -0.000022110205 -821.652953121949 0.000000644086 -821.652953932105 -0.000000810157 -821.652953979132 -0.000000047027 -821.652953993008 -0.000000013876 -821.652953994519 -0.000000001511 -821.652953994590 -0.000000000071 -821.652953994602 -0.000000000012 -821.652953994612 -0.000000000010 -821.652953995 10 8.176159256063e+02 -4.487120198313e+03 1.561090377450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757917 -18.740429 -14.055234 -10.011386 -9.988298 -9.964280 -9.950159 -9.928974 -9.926404 -9.925708 -9.923680 -9.923115 -9.920527 -9.919777 -9.917859 -9.917839 -9.917206 -9.916412 -9.910159 -0.956426 -0.948450 -0.875448 -0.817203 -0.780786 -0.736403 -0.704536 -0.689027 -0.686457 -0.667028 -0.648621 -0.612119 -0.588255 -0.546820 -0.542532 -0.523073 -0.499801 -0.466670 -0.463814 -0.444517 -0.438109 -0.424140 -0.423851 -0.410480 -0.400502 -0.396349 -0.390099 -0.386017 -0.385219 -0.376955 -0.365762 -0.363763 -0.350947 -0.345136 -0.336592 -0.330677 -0.326528 -0.320303 -0.316608 -0.309057 -0.276332 -0.243238 -0.239465 -0.233576 -0.206990 -0.204079 -0.195111 -0.117186 -0.073049 -0.043080 -0.036522 -0.005724 0.011074 0.062460 0.066445 0.082847 0.090053 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1.237478 1.250598 1.283495 1.318718 1.379592 1.434216 1.460386 1.508567 1.653118 1.713764 22.245982 22.409488 22.439509 22.502111 22.530902 22.567784 22.583813 22.603242 22.608347 22.624295 22.671699 22.699095 22.723931 22.738395 22.781436 22.807835 31.517260 41.542870 41.555920 29.116784 29.117324 22.046245 15.958785 15.954466 15.957021 15.957247 15.952383 15.951829 15.954576 15.954443 15.956108 15.954640 15.954232 15.955874 15.952473 15.951461 15.951376 15.954921 2.426200 2.652208 2.079585 1.531709 1.521162 1.556029 1.609761 1.621074 1.553609 1.639191 1.609649 1.563069 1.645579 1.579663 1.570200 1.395605 1.401589 1.408533 1.400926 1.462391 1.257701 1.425881 1.347971 1.357993 1.278564 1.318186 1.073088 1.377145 1.058345 1.402066 1.838581 1.407499 1.594376 1.797978 1.437168 1.552347 1.342027 1.423467 1.490311 1.518367 1.335008 1.379600 1.253063 1.502305 2.334558 2.320668 1.603782 1.735788 1.466967 1.632247 1.784681 1.660502 1.842844 1.388876 1.297413 1.264821 1.219962 1.402203 1.366450 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2.798868 2.860299 2.857566 2.916166 2.957869 4.024580 5.133352 5.166616 57.413769 57.405420 57.407421 57.412257 57.393558 57.408012 57.401795 57.400839 57.395117 57.411738 57.401546 57.389498 57.393284 57.404336 57.386987 57.383436 80.071564 105.846503 105.842129 8.176159256063D+02 PT2770.300S Sat Dec 9 17:36:05 2017 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 O O N C C C C 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 -0.109775 -0.218113 -0.256606 0.297728 0.193325 0.283795 0.214413 -0.296137 -0.524041 0.494013 -0.417772 -0.396476 -0.410605 -0.427581 -0.225023 -0.237092 -0.650772 0.202725 -0.794374 0.317270 0.248215 0.248267 0.249263 0.278399 0.232446 0.237525 0.240313 0.250674 0.231323 0.236760 0.239807 0.268108 0.00000 -9.96428 -9.95016 -9.92897 -9.92640 -9.92571 -9.92368 -9.92312 -9.92053 -9.91978 -9.91786 -9.91784 -9.91721 -9.91641 -9.91016 -0.95643 -0.94845 -0.87545 -0.81720 -0.78079 -0.73640 -0.70454 -0.68903 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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 1.13255 0.85911 0.98016 0.86310 1.34454 1.06284 0.95090 0.40132 0.21462 0.34062 1.13253 0.85918 0.97384 0.86818 1.27489 1.07670 1.02359 0.39088 0.29617 0.35402 1.15920 0.83104 0.81748 0.73737 0.94970 0.99409 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0.271884 0.00000 -6.71920882e-01 2.67498925e+00 -4.98749697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7079 6.7991 -1.2677 7.1241 -73.5621 -112.5754 -115.0034 -8.0977 7.8531 2.3376 26.8182 -12.1951 -14.6231 -8.0977 7.8531 2.3376 -13.5773 49.0296 -7.3400 18.5392 35.3134 -20.2872 -0.5072 -3.7087 2.0678 -4.2773 -5709.3217 -1322.2487 -216.6009 -80.4514 105.5456 25.0148 0.1311 20.3793 -8.3032 -1303.8066 -1263.7541 -263.5063 39.9180 36.6086 -5.9090 0 -821.652954 4.583E-9 2.324E-5 19.9386478,-9.0667498,-10.8718979,-6.0204459,5.8385861,1.7379195 C01 [X(C16H13N1O2)] -0.6719209 2.6749892 -0.4987497 @ 0.000002528 -0.000007150 -0.000014277 -0.000001425 0.000049156 0.000007809 0.000075863 0.000017252 0.000003324 0.000026868 -0.000031674 -0.000007839 -0.000006846 0.000037124 -0.000005170 -0.000011108 -0.000009465 0.000001237 0.000015720 0.000005897 -0.000015658 -0.000005824 0.000030673 0.000047083 0.000013750 0.000015871 0.000009391 -0.000060704 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AuxInfo=1/0/N:19,17,15,16,13,14,12,11,9,18,10,6,4,7,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s5;s3s9;s4;s10s11;s6;s7;s13;s14s15;s3;s2s3;s18;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000225621 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,15,16,13,14,12,11,9,18,10,6,4,7,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s5;s3s9;s4;s10s11;s6;s7;s13;s14s15;s3;s2s3;s18;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29972.inp" -scrdir="/scratch/" chk=000225621-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 000225621 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 16 16 14 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000097 0.000024 0.009283 0.002213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.447563e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.7609065556 216 508 216 66 66 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 32 32 32 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,13,14,12,11,9,18,10,6,4,7,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s5;s3s9;s4;s10s11;s6;s7;s13;s14s15;s3;s2s3;s18;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025991 0.000000 5.584818 2.347463 0.000000 3.608655 5.096665 4.283071 0.000000 2.486806 4.090515 3.756971 1.427579 0.000000 3.609095 6.340467 5.744004 1.485911 2.366958 0.000000 2.482392 6.295293 6.139553 2.363790 2.392976 1.428472 0.000000 1.261214 4.995879 5.112911 2.388122 1.508405 2.389608 1.505718 0.000000 3.148776 2.824096 2.500775 2.479371 1.398163 3.707182 3.764512 2.618459 0.000000 4.554814 2.846114 1.440785 2.843238 2.424524 4.304566 4.763389 3.875183 1.427790 0.000000 4.872065 5.116920 3.783072 1.403253 2.441776 2.641048 3.744857 3.713650 2.867343 2.480180 0.000000 5.236789 4.138868 2.470371 2.429418 2.785090 3.874192 4.735123 4.277097 2.460078 1.422117 1.417752 0.000000 4.880166 7.642449 6.890014 2.638654 3.748746 1.406257 2.454602 3.721907 5.043876 5.458483 3.361918 4.753784 0.000000 3.159438 7.549423 7.527885 3.704048 3.772123 2.473168 1.402858 2.628202 5.114499 6.162715 5.039901 6.111887 2.868929 0.000000 5.245834 8.707877 8.155483 3.873099 4.741372 2.429748 2.797874 4.286501 6.115850 6.715297 4.755950 6.125722 1.420991 2.459048 0.000000 4.555258 8.673934 8.435445 4.289085 4.757626 2.826862 2.422468 3.873399 6.151436 7.016043 5.444741 6.700054 2.472722 1.419014 1.416645 0.000000 6.861564 3.685809 1.480827 5.104878 4.867969 6.578483 7.170166 6.291210 3.762197 2.497713 4.283576 2.897231 7.570212 8.566012 8.909078 9.349618 0.000000 5.743563 1.265316 1.414611 5.193905 4.390727 6.580353 6.749508 5.537779 3.025103 2.491087 4.915433 3.699501 7.818339 8.084998 9.001256 9.123003 2.517355 0.000000 7.167440 2.432933 2.509589 6.654683 5.895149 8.069601 8.263800 7.033334 4.516223 3.858938 6.241520 4.917904 9.280533 9.598753 10.493634 10.640077 2.868131 1.528476 0.000000 2.973645 2.330983 2.759802 3.463883 2.166642 4.529543 4.288403 2.901723 1.090621 2.201166 3.957794 3.458139 5.915378 5.526946 6.865704 6.710591 4.128206 2.805739 4.222511 0.000000 5.789198 6.112749 4.647093 2.185777 3.448981 2.978259 4.300232 4.573632 3.962430 3.463458 1.095331 2.177413 3.226955 5.450717 4.643110 5.580797 4.909739 5.837957 7.082308 5.052958 0.000000 6.326216 4.636179 2.686401 3.414580 3.879546 4.789398 5.763492 5.369644 3.451856 2.181891 2.167039 1.094625 5.493700 7.118591 6.903314 7.606542 2.583419 3.965648 4.927649 4.367123 2.482594 0.000000 5.792223 7.972249 6.967989 2.969904 4.295896 2.187243 3.458402 4.576259 5.448484 5.586649 3.221542 4.634001 1.095577 3.964398 2.186386 3.461051 7.468792 8.008231 9.408132 6.421081 2.735274 5.184774 0.000000 2.987571 7.778872 8.015636 4.531747 4.301248 3.462540 2.170993 2.914633 5.530117 6.725307 5.915768 6.866374 3.963863 1.095060 3.460034 2.199231 9.141056 8.427595 9.920137 5.742578 6.427608 7.914438 5.059382 0.000000 6.335319 9.713867 9.065976 4.797464 5.775472 3.422859 3.893756 5.381188 7.129975 7.631580 5.509027 6.915544 2.179348 3.446717 1.095937 2.174838 9.733994 9.964819 11.441529 7.919533 5.209181 7.597602 2.508285 4.361883 0.000000 5.309160 9.657257 9.503815 5.382865 5.796538 3.921917 3.420043 4.795458 7.181051 8.091607 6.534632 7.795250 3.458415 2.184178 2.177574 1.095197 10.433900 10.155079 11.674376 7.678963 6.633494 8.698304 4.355480 2.540057 2.495763 0.000000 7.450097 3.927245 2.128406 6.061083 5.675549 7.521848 8.009150 7.019917 4.464478 3.373554 5.329274 3.960219 8.562415 9.391256 9.874099 10.245276 1.099645 2.678676 2.479969 4.607445 5.979803 3.675143 8.501684 9.893697 10.723683 11.317772 0.000000 6.801056 4.440889 2.117861 4.787630 4.721504 6.202697 6.879048 6.135518 3.817342 2.602039 3.913567 2.683589 7.107078 8.248934 8.444749 8.948437 1.101884 3.378983 3.875894 4.331641 4.448025 2.366127 6.957025 8.877584 9.226977 10.026053 1.778167 0.000000 7.563575 4.170393 2.161449 5.470223 5.424951 6.940604 7.669211 6.902329 4.415299 3.034208 4.459162 3.081332 7.819992 9.069603 9.203315 9.758715 1.107917 3.040586 3.233647 4.883527 4.914184 2.433602 7.596553 9.713922 9.964246 10.852807 1.789321 1.795607 0.000000 7.432121 3.129448 2.877936 7.041881 6.248333 8.449678 8.610427 7.350822 4.859208 4.246411 6.646846 5.322947 9.673576 9.934966 10.876622 10.998393 2.956615 2.192609 1.106235 4.505757 7.493256 5.331307 9.813893 10.228530 11.832644 12.026335 2.226692 3.799670 3.542448 0.000000 7.943486 3.204879 2.807723 6.982915 6.418085 8.438878 8.794668 7.673855 5.096421 4.183350 6.365311 4.983191 9.556721 10.162228 10.835872 11.110476 2.741041 2.204351 1.104524 4.996633 7.080961 4.757810 9.563448 10.573507 11.728009 12.169283 2.376370 3.822903 2.734628 1.788682 0.000000 7.410910 2.501286 3.397688 7.295371 6.419618 8.652082 8.720233 7.421142 5.056304 4.614411 7.007874 5.749549 9.904834 10.004749 11.059363 11.109693 3.945050 2.128446 1.099609 4.593250 7.887224 5.837412 10.101687 10.237954 12.034574 12.112899 3.571074 4.953187 4.246311 1.788829 1.793970 0.000000 C16H13NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,13,14,12,11,9,18,10,6,4,7,5,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5s7;s5;s3s9;s4;s10s11;s6;s7;s13;s14s15;s3;s2s3;s18;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0201325 0.1924161 0.1656797 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= 51159 LenC2= 8592 LenP2D= 28221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.14D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.320642738979 -821.157369057730 0.163273681249 -821.531752994221 -0.374383936491 -821.561268040439 -0.029515046218 -821.644372504387 -0.083104463948 -821.651701604688 -0.007329100301 -821.652843372671 -0.001141767983 -821.652908020545 -0.000064647874 -821.652928716650 -0.000020696105 -821.652931230218 -0.000002513568 -821.652960026287 -0.000028796069 -821.652959930286 0.000000096001 -821.652960231326 -0.000000301040 -821.652960300511 -0.000000069186 -821.652960327343 -0.000000026832 -821.652960328736 -0.000000001393 -821.652960328792 -0.000000000056 -821.652960328821 -0.000000000029 -821.652960328837 -0.000000000015 -821.652960329 19 8.176158934578e+02 -4.487120079620e+03 1.561090319277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753413. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 9.55D+02 1.82D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 1.86D+02 2.56D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 9.84D-01 1.13D-01. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 5.56D-04 2.20D-03. 75 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 9.31D-08 3.32D-05. 15 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 1.31D-11 4.00D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 3.42D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.714 -1.373 192.818 -4.005 5.354 85.795 600.094 -9.478 476.805 -11.439 18.162 142.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2086.800S Sat Dec 9 17:44:55 2017 -18.75792 -18.74043 -14.05524 -10.01139 -9.98830 -9.96428 -9.95016 -9.92897 -9.92641 -9.92571 -9.92368 -9.92312 -9.92053 -9.91978 -9.91786 -9.91784 -9.91721 -9.91641 -9.91016 -0.95643 -0.94845 -0.87545 -0.81720 -0.78079 -0.73640 -0.70454 -0.68903 -0.68646 -0.66703 -0.64862 -0.61212 -0.58826 -0.54682 -0.54253 -0.52307 -0.49980 -0.46667 -0.46381 -0.44452 -0.43811 -0.42414 -0.42385 -0.41048 -0.40050 -0.39635 -0.39010 -0.38602 -0.38522 -0.37695 -0.36576 -0.36376 -0.35095 -0.34514 -0.33659 -0.33068 -0.32653 -0.32030 -0.31661 -0.30906 -0.27633 -0.24324 -0.23946 -0.23358 -0.20699 -0.20408 -0.19511 -0.11719 -0.07305 -0.04308 -0.03652 -0.00572 0.01107 0.06246 0.06644 0.08285 0.09005 0.10050 0.10594 0.10667 0.11801 0.12060 0.12173 0.12567 0.13328 0.14114 0.15234 0.15469 0.16503 0.17068 0.17808 0.18493 0.19306 0.19672 0.20178 0.21867 0.22037 0.23011 0.24422 0.25059 0.25179 0.26656 0.26701 0.27403 0.27551 0.28070 0.28601 0.28954 0.29366 0.30231 0.30621 0.31170 0.31998 0.33625 0.34188 0.34579 0.34783 0.35110 0.36240 0.36486 0.37257 0.37594 0.38112 0.38536 0.39260 0.39720 0.39912 0.40675 0.41227 0.41694 0.42174 0.43017 0.43269 0.45183 0.46720 0.47319 0.48131 0.48235 0.50267 0.51971 0.52036 0.52847 0.53706 0.54627 0.56266 0.58779 0.59499 0.60305 0.62802 0.63101 0.64479 0.65261 0.66616 0.68080 0.69836 0.72962 0.75593 0.78103 0.78831 0.80510 0.81421 0.82863 0.83146 0.83401 0.85090 0.88596 0.90160 0.92067 0.93192 0.94579 0.95768 0.97058 0.97955 0.99630 1.01025 1.02540 1.04808 1.06114 1.08598 1.09767 1.11230 1.12901 1.14001 1.14323 1.15857 1.17110 1.18025 1.20861 1.23748 1.25060 1.28349 1.31872 1.37959 1.43422 1.46038 1.50856 1.65312 1.71377 22.24598 22.40949 22.43951 22.50211 22.53090 22.56778 22.58381 22.60324 22.60835 22.62429 22.67170 22.69909 22.72393 22.73839 22.78144 22.80783 31.51726 41.54287 41.55592 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 O O N C C C C 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 -0.149761 -0.249970 -0.226281 0.298072 0.204865 0.282211 0.219324 -0.311013 -0.514874 0.476380 -0.417598 -0.374389 -0.400355 -0.416658 -0.218681 -0.234191 -0.665212 0.204688 -0.798406 0.324682 0.244583 0.242721 0.244739 0.279493 0.229551 0.235217 0.255695 0.252484 0.233552 0.236725 0.240523 0.271885 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 O O N C C C C C C C C C C C C C C C C -0.149761 -0.249970 -0.226281 0.298072 0.204865 0.282211 0.219324 -0.311013 -0.190192 0.476380 -0.173015 -0.131668 -0.155616 -0.137165 0.010870 0.001027 0.076518 0.204688 -0.049273 0.00000 -6.93848338e-01 -2.66441574e+00 5.24657611e-01 3.37713734e+02 -1.37343053e+00 1.92817602e+02 -4.00511575e+00 5.35352004e+00 8.57954758e+01 -2.9272 -0.0008 -0.0007 0.0001 5.7730 6.3166 36.3025 49.6095 76.2697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2584 49.5945 76.2685 111.6472 128.4511 139.7153 152.8409 183.3207 196.4845 214.3421 257.1255 258.6185 290.1555 340.6803 379.3452 403.5102 404.8576 435.1419 458.1498 487.8431 517.1893 550.7364 555.1914 571.7284 592.9513 608.3769 640.8468 673.0144 692.7684 723.6277 752.5006 783.0743 784.6130 832.2991 841.8380 859.2271 897.5204 927.2664 949.6986 955.8357 968.3531 989.6768 996.0984 998.2047 1027.7139 1030.6974 1070.8504 1090.7973 1107.7025 1116.5693 1139.9537 1156.8366 1171.1701 1189.1580 1224.9597 1251.0666 1281.6722 1294.9565 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