Gaussian 09 GINC-KIMIK2027 CBGUSER 000296097 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,10,9,8,4,7,5,11,3,2,6,1/CRV:2.3,3.3,8.3,12.1/rA:28O1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s2;s3;s8s9;s1s6;s11;s2;s3;s4;s4;s6;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14606.inp" -scrdir="/scratch/" chk=000296097.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 15.9949146 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 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 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 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 12 11 4 5 8 13 4 7 9 14 15 16 6 18 19 7 11 17 20 21 10 22 23 10 24 25 12 26 27 28 1.2104 1.5402 1.5439 1.5466 1.1169 1.5424 1.5438 1.5103 1.1159 1.1037 1.1044 1.5414 1.1049 1.1093 1.5396 1.5293 1.1183 1.1051 1.1095 1.5021 1.1105 1.108 1.3372 1.086 1.089 1.5049 1.096 1.0978 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 4 4 4 7 7 9 2 2 2 3 3 15 2 2 2 6 6 18 5 5 5 7 7 11 3 3 3 6 6 20 2 2 2 10 10 22 3 3 10 8 8 9 1 1 6 11 11 11 26 26 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 8 13 8 13 13 7 9 14 9 14 14 3 15 16 15 16 16 6 18 19 18 19 19 7 11 17 11 17 17 6 20 21 20 21 21 10 22 23 22 23 23 10 24 24 9 25 25 6 12 12 26 27 28 27 28 28 109.4594 109.9506 109.0386 112.6994 107.6128 107.9847 109.504 109.5545 109.2775 110.2262 108.7585 109.5008 108.479 110.6768 110.4075 110.5657 110.1914 106.5235 112.4527 109.9553 108.6585 109.8878 109.3917 106.297 112.0308 108.4571 108.3514 109.9955 108.1908 109.7869 111.4609 110.1356 109.7157 109.8463 109.5588 105.9739 114.203 108.9253 109.8699 108.3419 109.4856 105.6518 121.9943 115.677 122.322 123.608 114.6278 121.7586 122.8472 121.489 115.6634 112.2982 111.1728 111.0765 107.4053 107.6728 106.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 5 5 5 13 13 13 7 7 7 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 7 7 14 14 2 2 2 18 18 18 19 19 19 5 5 5 11 11 11 17 17 17 5 5 7 7 17 17 2 2 22 22 23 23 3 3 24 24 1 1 1 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 3 15 16 3 15 16 3 15 16 6 18 19 6 18 19 6 18 19 10 22 23 10 22 23 10 22 23 2 15 16 2 15 16 2 15 16 6 20 21 6 20 21 6 20 21 10 24 10 24 10 24 7 11 17 7 11 17 7 11 17 3 20 21 3 20 21 3 20 21 1 12 1 12 1 12 9 25 9 25 9 25 8 25 8 25 26 27 28 26 27 28 61.9853 -59.4813 -177.1759 -62.324 176.2094 58.5149 179.4634 57.9968 -59.6978 -56.0339 -178.8291 65.2132 66.6538 -56.1414 -172.0991 -174.403 62.8018 -53.1559 35.4747 -85.7799 158.9317 -86.9373 151.808 36.5196 154.3363 33.0817 -82.2067 -63.24 58.2948 175.7876 57.7593 179.2942 -63.2131 177.7278 -60.7374 56.7554 57.8716 -179.9419 -63.6617 -62.72 59.4665 175.7467 177.224 -60.5895 55.6908 -27.9909 152.9366 92.5704 -86.5021 -147.8226 33.1048 50.5225 172.1197 -68.7554 173.3557 -65.0472 54.0778 -70.3044 51.2927 170.4177 -51.1659 -173.5191 70.4584 -171.8755 65.7714 -50.2511 68.2064 -54.1468 -170.1693 -87.7799 92.0057 35.0579 -145.1564 154.0026 -26.2118 -4.8595 175.9871 116.7173 -62.4362 -128.5236 52.323 1.0959 -179.8092 -179.8932 -0.7983 130.196 -109.4361 9.5528 -49.5929 70.775 -170.2361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5273 LenP2D= 18715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.57D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00452 0.00465 0.00537 0.00874 0.01083 0.01296 0.01742 0.01801 0.02266 0.02837 0.03002 0.03862 0.04158 0.04271 0.04526 0.04600 0.04678 0.04760 0.04982 0.05154 0.05377 0.05452 0.05765 0.05996 0.06595 0.06990 0.07119 0.07326 0.07581 0.07830 0.08081 0.08188 0.08747 0.09691 0.09873 0.10725 0.13555 0.15129 0.15584 0.16000 0.16007 0.16210 0.16528 0.16869 0.17096 0.21442 0.21715 0.24621 0.24923 0.26280 0.26505 0.26881 0.27311 0.27748 0.28793 0.29691 0.30538 0.31337 0.31793 0.31812 0.31958 0.32235 0.32546 0.32669 0.32814 0.32857 0.33138 0.33178 0.33263 0.33315 0.33825 0.34037 0.34174 0.34972 0.35295 0.54360 0.81300 RFO step: Lambda=-1.47829738D-08. 1 2 0.00028632 0.00000011 0.00000012 0.00000005 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 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.38390 2.92844 2.93650 2.94380 2.09535 2.92913 2.94906 2.87902 2.09362 2.09361 2.09135 2.96008 2.09459 2.09595 2.92434 2.89958 2.09357 2.09241 2.09129 2.87421 2.09931 2.09909 2.57001 2.07651 2.07803 2.88241 2.08952 2.09371 2.08104 1.90328 1.91812 1.90830 1.98362 1.86478 1.88396 1.91159 1.90707 1.91479 1.94089 1.88374 1.90558 1.89536 1.91943 1.92657 1.92153 1.92027 1.88085 1.97265 1.91694 1.89292 1.91920 1.88994 1.86892 1.93745 1.88994 1.87777 1.95826 1.90868 1.88938 1.94610 1.92352 1.91470 1.91093 1.90311 1.86354 1.99050 1.91045 1.91410 1.89385 1.91247 1.83599 2.12848 2.05941 2.09513 2.15061 2.03830 2.09420 2.12785 2.11824 2.03700 1.94124 1.90651 1.93044 1.86435 1.92052 1.89914 1.08001 -1.02366 -3.09670 -1.10509 3.07442 1.00138 3.11317 1.00950 -1.06354 -0.98187 -3.13217 1.11395 1.16456 -0.98574 -3.02280 -3.04260 1.09028 -0.94678 0.61945 -1.50568 2.77160 -1.51883 2.63923 0.63332 2.69934 0.57422 -1.43169 -1.10905 0.99333 3.06377 1.02094 3.12332 -1.08942 3.10950 -1.07131 0.99913 1.02372 -3.13346 -1.08638 -1.08589 1.04011 3.08719 3.10757 -1.04961 0.99747 -0.48533 2.67590 1.62694 -1.49501 -2.57956 0.58168 0.89013 3.04709 -1.19763 3.03919 -1.08704 0.95143 -1.20740 0.94956 2.98803 -0.89848 -3.03176 1.21837 -3.01580 1.13411 -0.89895 1.17071 -0.96256 -2.99561 -1.59603 1.53031 0.54835 -2.60851 2.65619 -0.50066 -0.07347 3.08211 2.06079 -1.06682 -2.22650 0.92908 0.00586 3.13304 3.12742 -0.02858 2.35812 -1.87146 0.21841 -0.76831 1.28530 -2.90802 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00002 0.00003 0.00013 0.00011 -0.00015 0.00004 -0.00017 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00010 -0.00013 -0.00012 -0.00017 0.00007 0.00007 0.00012 0.00002 -0.00007 -0.00004 -0.00007 -0.00008 -0.00004 -0.00007 -0.00008 -0.00005 -0.00008 0.00002 -0.00004 0.00005 0.00000 -0.00006 0.00003 0.00000 -0.00007 0.00003 0.00015 0.00020 0.00015 0.00016 0.00021 0.00015 0.00018 0.00022 0.00017 0.00002 0.00000 0.00003 -0.00004 -0.00006 -0.00003 -0.00005 -0.00008 -0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00004 0.00006 0.00002 0.00009 0.00006 0.00013 0.00005 0.00013 0.00004 0.00011 0.00004 -0.00003 -0.00010 0.00003 -0.00003 -0.00010 0.00009 0.00002 -0.00005 -0.00004 -0.00001 -0.00004 -0.00013 -0.00010 -0.00014 0.00014 0.00017 0.00014 -0.00039 -0.00026 -0.00035 -0.00022 -0.00050 -0.00037 -0.00015 -0.00016 -0.00019 -0.00020 -0.00017 -0.00018 0.00003 0.00005 -0.00004 -0.00003 0.00088 0.00079 0.00076 0.00075 0.00066 0.00063 0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00002 -0.00001 0.00006 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00006 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00004 -0.00008 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00005 0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00002 -0.00006 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00005 -0.00006 -0.00002 -0.00005 -0.00006 0.00007 0.00000 0.00006 0.00011 0.00003 0.00009 0.00011 0.00004 0.00009 0.00016 0.00017 0.00016 0.00014 0.00015 0.00015 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0.00004 -0.00004 0.00006 0.00015 0.00010 -0.00010 -0.00004 -0.00016 -0.00003 -0.00001 0.00001 0.00003 -0.00006 0.00006 -0.00003 -0.00003 0.00007 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00006 -0.00002 0.00005 -0.00003 0.00005 0.00004 -0.00009 -0.00012 -0.00019 0.00008 0.00007 0.00015 0.00001 -0.00003 -0.00002 -0.00007 -0.00010 -0.00009 -0.00014 -0.00010 -0.00009 -0.00014 0.00010 -0.00005 0.00011 0.00011 -0.00003 0.00012 0.00011 -0.00003 0.00012 0.00031 0.00037 0.00031 0.00030 0.00036 0.00030 0.00033 0.00039 0.00033 -0.00007 -0.00007 -0.00005 -0.00015 -0.00015 -0.00013 -0.00011 -0.00011 -0.00009 0.00000 0.00001 0.00009 0.00000 0.00001 0.00009 0.00002 0.00003 0.00010 0.00014 0.00017 0.00011 0.00014 0.00012 0.00014 -0.00011 -0.00010 -0.00016 -0.00006 -0.00006 -0.00012 -0.00003 -0.00002 -0.00008 0.00007 0.00008 0.00002 -0.00009 -0.00008 -0.00014 0.00021 0.00021 0.00016 -0.00022 -0.00008 -0.00011 0.00003 -0.00033 -0.00019 -0.00032 -0.00023 -0.00039 -0.00030 -0.00037 -0.00028 0.00008 -0.00001 0.00005 -0.00004 0.00125 0.00114 0.00108 0.00111 0.00101 0.00094 2.38388 2.92846 2.93657 2.94374 2.09534 2.92909 2.94905 2.87903 2.09362 2.09361 2.09134 2.95984 2.09461 2.09595 2.92441 2.89977 2.09356 2.09240 2.09127 2.87422 2.09931 2.09908 2.57000 2.07652 2.07803 2.88246 2.08949 2.09371 2.08103 1.90326 1.91811 1.90833 1.98369 1.86472 1.88396 1.91159 1.90711 1.91478 1.94080 1.88377 1.90559 1.89536 1.91944 1.92657 1.92152 1.92024 1.88089 1.97272 1.91687 1.89281 1.91931 1.88998 1.86888 1.93751 1.89009 1.87787 1.95816 1.90864 1.88922 1.94607 1.92351 1.91471 1.91096 1.90305 1.86360 1.99047 1.91042 1.91417 1.89384 1.91245 1.83603 2.12851 2.05944 2.09507 2.15059 2.03835 2.09416 2.12790 2.11828 2.03690 1.94112 1.90631 1.93052 1.86442 1.92067 1.89914 1.07998 -1.02369 -3.09677 -1.10519 3.07433 1.00124 3.11307 1.00940 -1.06368 -0.98178 -3.13222 1.11406 1.16467 -0.98577 -3.02268 -3.04249 1.09025 -0.94666 0.61976 -1.50531 2.77191 -1.51853 2.63959 0.63362 2.69968 0.57461 -1.43136 -1.10912 0.99325 3.06372 1.02079 3.12316 -1.08955 3.10939 -1.07142 0.99905 1.02372 -3.13345 -1.08629 -1.08589 1.04013 3.08728 3.10759 -1.04958 0.99757 -0.48518 2.67607 1.62705 -1.49487 -2.57944 0.58182 0.89003 3.04699 -1.19778 3.03912 -1.08710 0.95131 -1.20743 0.94954 2.98795 -0.89842 -3.03168 1.21840 -3.01590 1.13402 -0.89908 1.17092 -0.96235 -2.99545 -1.59625 1.53023 0.54824 -2.60848 2.65586 -0.50085 -0.07379 3.08188 2.06040 -1.06712 -2.22687 0.92880 0.00594 3.13303 3.12747 -0.02862 2.35937 -1.87031 0.21949 -0.76719 1.28631 -2.90707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001478 0.000286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.101126e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 12 11 4 5 8 13 4 7 9 14 15 16 6 18 19 7 11 17 20 21 10 22 23 10 24 25 12 26 27 28 1.2615 1.5497 1.5539 1.5578 1.1088 1.55 1.5606 1.5235 1.1079 1.1079 1.1067 1.5664 1.1084 1.1091 1.5475 1.5344 1.1079 1.1073 1.1067 1.521 1.1109 1.1108 1.36 1.0988 1.0996 1.5253 1.1057 1.1079 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 4 4 4 7 7 9 2 2 2 3 3 15 2 2 2 6 6 18 5 5 5 7 7 11 3 3 3 6 6 20 2 2 2 10 10 22 3 3 10 8 8 9 1 1 6 11 11 11 26 26 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 8 13 8 13 13 7 9 14 9 14 14 3 15 16 15 16 16 6 18 19 18 19 19 7 11 17 11 17 17 6 20 21 20 21 21 10 22 23 22 23 23 10 24 24 9 25 25 6 12 12 26 27 28 27 28 28 109.0499 109.9004 109.3378 113.653 106.844 107.9429 109.5263 109.2671 109.7092 111.2047 107.9302 109.1814 108.5964 109.9753 110.3844 110.0953 110.0232 107.7647 113.0246 109.8326 108.4565 109.9619 108.2858 107.0812 111.0078 108.2856 107.5885 112.2001 109.3594 108.2537 111.5032 110.2095 109.7042 109.4883 109.0401 106.7732 114.0475 109.461 109.6697 108.5096 109.5767 105.1946 121.953 117.9956 120.0418 123.2207 116.7859 119.9885 121.9167 121.3661 116.7113 111.2249 109.2347 110.6059 106.8193 110.0375 108.8125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 5 5 5 13 13 13 7 7 7 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 7 7 14 14 2 2 2 18 18 18 19 19 19 5 5 5 11 11 11 17 17 17 5 5 7 7 17 17 2 2 22 22 23 23 3 3 24 24 1 1 1 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 3 15 16 3 15 16 3 15 16 6 18 19 6 18 19 6 18 19 10 22 23 10 22 23 10 22 23 2 15 16 2 15 16 2 15 16 6 20 21 6 20 21 6 20 21 10 24 10 24 10 24 7 11 17 7 11 17 7 11 17 3 20 21 3 20 21 3 20 21 1 12 1 12 1 12 9 25 9 25 9 25 8 25 8 25 26 27 28 26 27 61.8802 -58.6515 -177.4278 -63.3172 176.1511 57.3748 178.3715 57.8398 -60.9365 -56.2572 -179.4604 63.8248 66.7246 -56.4786 -173.1934 -174.3283 62.4685 -54.2463 35.4917 -86.2691 158.8007 -87.0225 151.2167 36.2866 154.661 32.9002 -82.03 -63.544 56.9134 175.5411 58.4956 178.953 -62.4194 178.161 -61.3816 57.246 58.6548 -179.5339 -62.2451 -62.2171 59.5942 176.883 178.0506 -60.1381 57.1508 -27.8073 153.3179 93.2168 -85.658 -147.7977 33.3276 51.0009 174.5854 -68.6189 174.1326 -62.2829 54.5127 -69.1787 54.4058 171.2014 -51.4794 -173.707 69.8077 -172.7928 64.9796 -51.5058 67.0769 -55.1507 -171.636 -91.4457 87.6801 31.4179 -149.4564 152.1887 -28.6856 -4.2093 176.5917 118.0748 -61.1242 -127.5688 53.2323 0.3358 179.5102 179.188 -1.6376 135.1102 -107.2267 12.5138 -44.0207 73.6424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,10,9,8,4,7,5,11,3,2,6,1/CRV:2.3,3.3,8.3,12.1/rA:28O1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s2;s3;s8s9;s1s6;s11;s2;s3;s4;s4;s6;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.547285 0.000000 4.309762 2.501474 0.000000 4.702119 1.540237 1.542418 0.000000 3.194637 1.543911 2.954291 2.518014 0.000000 2.410731 2.564641 2.548153 2.970949 1.541407 0.000000 2.841644 2.969814 1.543841 2.520429 2.554737 1.539604 0.000000 5.473831 1.546619 2.969072 2.527844 2.572666 3.147073 3.646850 0.000000 5.171340 2.893607 1.510252 2.493843 3.518060 3.018775 2.505292 2.503626 0.000000 5.629656 2.559963 2.491772 2.822733 3.362333 3.246350 3.332899 1.502149 1.337189 0.000000 1.210366 3.883325 3.888562 4.308976 2.491426 1.529277 2.513818 4.566012 4.458567 4.722555 0.000000 2.373266 4.758675 5.068920 5.487935 3.352623 2.568395 3.805877 5.115289 5.295565 5.299551 1.504862 0.000000 5.216555 1.116935 3.474556 2.177669 2.162125 3.505006 3.968160 2.169409 3.914645 3.452014 4.642683 5.458342 0.000000 4.894130 3.474718 1.115875 2.181898 3.972002 3.503553 2.176376 3.959747 2.156659 3.335626 4.679537 5.944483 4.328457 0.000000 4.491196 2.188862 2.189374 1.103742 2.762849 3.305939 2.754246 3.495150 3.459288 3.902083 4.370589 5.690508 2.507861 2.529135 0.000000 5.802562 2.185949 2.185113 1.104417 3.486051 4.003524 3.485674 2.762357 2.769598 2.988092 5.392837 6.522915 2.515163 2.498025 1.769566 0.000000 3.262037 2.869001 2.842486 3.445331 2.170738 1.118346 2.167053 2.857951 2.712023 2.703138 2.178832 2.633923 3.872434 3.844624 4.051926 4.324532 0.000000 3.628087 2.183742 3.940514 3.482558 1.104864 2.180674 3.505124 2.793320 4.231157 3.779850 2.771084 3.133385 2.510789 5.003899 3.782829 4.337423 2.462143 0.000000 2.943621 2.170297 3.413385 2.784115 1.109340 2.177627 2.882985 3.512776 4.315394 4.334061 2.651704 3.697842 2.428852 4.257905 2.570978 3.772616 3.086758 1.771792 0.000000 3.088258 3.961037 2.186129 3.486685 3.505459 2.178699 1.105053 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0.97533 0.83485 1.28078 1.09648 1.02843 0.35805 0.29638 0.30657 1.17432 0.81413 0.71950 0.58962 0.85273 0.87491 0.88641 0.01657 0.03484 0.09689 1.17429 0.81412 0.72029 0.61159 0.86447 0.90636 0.86322 0.02089 0.14699 0.00817 1.17428 0.81420 0.72090 0.65353 0.91804 0.86447 0.88416 0.24253 0.07421 0.15612 1.17430 0.81414 0.72284 0.65427 0.87387 0.90299 0.88350 0.11459 0.21932 0.17768 1.17427 0.81405 0.72303 0.59063 0.86821 0.88081 0.89668 0.02376 0.02679 0.12881 1.17428 0.81417 0.72130 0.65292 0.86443 0.87052 0.93033 0.07805 0.13128 0.25840 1.17426 0.81419 0.72442 0.65233 0.91038 0.89747 0.87374 0.18306 0.17861 0.06400 1.17441 0.81406 0.75004 0.49998 0.78916 0.92721 0.88980 0.20807 0.04839 0.12273 1.17441 0.81414 0.75126 0.50056 0.79536 0.92245 0.88762 0.23912 0.02399 0.10431 1.17461 0.81377 0.79513 0.34084 0.93125 0.80267 0.73712 0.06448 0.05726 0.11850 1.17418 0.81423 0.72875 0.70277 0.92956 0.90724 0.91579 0.23415 0.19453 0.21500 0.51569 0.27758 0.51444 0.27935 0.51593 0.27820 0.51570 0.26979 0.51058 0.23119 0.51764 0.27452 0.51313 0.25414 0.51629 0.27332 0.50970 0.24570 0.51132 0.27106 0.51237 0.28153 0.52204 0.25063 0.52042 0.27308 0.51012 0.24875 0.50657 0.24890 0.50738 0.24010 -1.7906 -1.9699 -1.1306 2.8922 -81.2757 -70.7821 -71.1189 -5.1293 -4.9217 -0.9494 -6.8835 3.6101 3.2734 -5.1293 -4.9217 -0.9494 -21.4269 8.6329 -1.6587 -5.5697 -20.4597 -14.3998 -1.5822 3.6287 -2.5410 -2.3116 -1819.9958 -564.5859 -446.4358 -26.7249 -33.0763 14.2823 -9.1089 25.3931 -9.1354 -384.5714 -353.6633 -168.8446 -8.8444 8.6997 8.6746 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 0 148.1171 AuxInfo=1/0/N:12,10,9,8,4,7,5,11,3,2,6,1/CRV:2.3,3.3,8.3,12.1/rA:28O1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s2;s3;s8s9;s1s6;s11;s2;s3;s4;s4;s6;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.638798 0.000000 4.381278 2.517154 0.000000 4.794981 1.549665 1.550030 0.000000 3.269587 1.553928 2.964800 2.527468 0.000000 2.447947 2.602383 2.569159 3.003269 1.566409 0.000000 2.888412 2.996524 1.560577 2.540669 2.566392 1.547495 0.000000 5.574986 1.557793 2.999632 2.543934 2.604565 3.206485 3.698676 0.000000 5.251376 2.916301 1.523512 2.506418 3.547432 3.059461 2.544880 2.535633 0.000000 5.732774 2.582838 2.522642 2.841492 3.405214 3.311096 3.394111 1.520967 1.359990 0.000000 1.261506 3.920295 3.937689 4.361652 2.513203 1.534390 2.558015 4.613269 4.512463 4.784910 0.000000 2.433322 4.772569 5.142322 5.535855 3.355089 2.604790 3.890814 5.145586 5.379434 5.372657 1.525308 0.000000 5.294338 1.108809 3.484155 2.183779 2.154690 3.526886 3.980120 2.172654 3.933646 3.469384 4.660773 5.438155 0.000000 4.949696 3.486157 1.107896 2.188221 3.973292 3.508997 2.174254 3.984099 2.158164 3.356743 4.721501 6.017824 4.337852 0.000000 4.570502 2.191321 2.193183 1.107889 2.753383 3.318505 2.754769 3.509539 3.473399 3.923971 4.411961 5.723043 2.507488 2.537850 0.000000 5.897133 2.195670 2.191365 1.106695 3.499006 4.037183 3.507031 2.767925 2.770895 2.988875 5.445325 6.568430 2.533173 2.509474 1.788959 0.000000 3.277276 2.890373 2.864008 3.467663 2.174811 1.107871 2.181458 2.913558 2.761099 2.775578 2.155607 2.652894 3.879730 3.853810 4.054972 4.350378 0.000000 3.688288 2.193623 3.958711 3.495748 1.108408 2.206282 3.523434 2.829809 4.270941 3.831602 2.771764 3.096356 2.501736 5.012224 3.775342 4.354533 2.473819 0.000000 3.020559 2.176263 3.400598 2.775812 1.109127 2.184951 2.865537 3.539125 4.326582 4.365533 2.680593 3.708328 2.425902 4.234152 2.539677 3.771500 3.079181 1.783515 0.000000 3.106949 3.991296 2.203468 3.508145 3.522055 2.182665 1.107255 4.434943 2.797123 3.807447 2.843711 4.024533 5.024529 2.513455 3.775441 4.360784 2.480422 4.357267 3.878354 0.000000 2.580071 3.429437 2.196516 2.795229 2.877129 2.176422 1.106661 4.460205 3.497454 4.358098 2.730211 4.231454 4.225110 2.485916 2.550041 3.784415 3.087007 3.889079 2.734251 1.777061 0.000000 6.602851 2.194072 3.727235 3.008433 3.499411 4.280788 4.659102 1.110905 3.223353 2.149478 5.680605 6.199797 2.346293 4.569928 3.945627 2.836641 4.023299 3.656638 4.300625 5.419774 5.347599 0.000000 5.582902 2.196691 3.827058 3.479473 2.692303 3.293594 4.182129 1.110790 3.286654 2.163187 4.485254 4.688190 2.658687 4.881503 4.340053 3.839348 2.810157 2.478787 3.717665 4.846367 4.974733 1.764884 0.000000 5.798412 4.013548 2.258364 3.482229 4.540702 3.798101 3.102271 3.531349 1.098844 2.133855 5.112384 5.926359 5.029920 2.472995 4.369821 3.643403 3.392163 5.245316 5.301971 2.965486 4.051441 4.143609 4.190425 0.000000 6.588200 3.578399 3.523709 3.916308 4.350074 4.178079 4.339464 2.242775 2.133960 1.099647 5.561067 5.937924 4.367385 4.247918 5.009719 3.931608 3.433573 4.604313 5.368244 4.579562 5.359823 2.586064 2.556373 2.459890 0.000000 3.234764 4.421843 5.288873 5.456041 3.087855 2.783726 4.276282 4.656769 5.387773 5.107834 2.184119 1.105727 4.964582 6.277420 5.734481 6.420851 2.667543 2.492941 3.583408 4.591656 4.709641 5.636061 4.021465 6.047635 5.613525 0.000000 3.067377 5.265979 5.303792 5.945603 4.015495 2.970151 4.090131 5.382314 5.303633 5.332744 2.160456 1.107942 6.058495 6.135835 6.268822 6.928741 2.673156 3.822225 4.538317 3.955700 4.609965 6.459196 4.908002 5.669369 5.743250 1.777395 0.000000 2.580157 5.658660 6.056757 6.396854 4.158179 3.530376 4.707203 6.159064 6.418105 6.453891 2.172929 1.101242 6.226398 6.874308 6.445108 7.460921 3.727337 3.855097 4.281757 4.812602 4.851707 7.191149 5.686679 6.955220 7.037464 1.808259 1.796433 0.000000 1.6471264 0.6596928 0.6194962 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5266 LenP2D= 18629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.992570554706 -503.098829198332 -0.106258643626 -503.239212119166 -0.140382920834 -502.829312951976 0.409899167189 -503.243428142878 -0.414115190901 -503.288525800296 -0.045097657418 -503.288780166188 -0.000254365892 -503.288842120887 -0.000061954699 -503.288844396188 -0.000002275301 -503.288941685544 -0.000097289356 -503.288941838891 -0.000000153347 -503.288941816640 0.000000022251 -503.288941960256 -0.000000143616 -503.288941962453 -0.000000002196 -503.288941963034 -0.000000000581 -503.288941963061 -0.000000000027 -503.288941963070 -0.000000000010 -503.288941963 17 5.011164473506e+02 -2.642188138052e+03 9.020103000616e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04465711e-01 -7.75023482e-01 -4.44793129e-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 8 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 0.037203537 0.050939993 0.042035149 -0.001839747 -0.006184929 0.008762618 -0.004247511 0.008128146 0.005588069 -0.003057238 0.001685373 0.002209400 -0.000380701 -0.003416132 0.007920398 -0.000120833 0.004481723 -0.010664488 0.002622286 0.007209363 0.004103416 -0.002188091 -0.005273764 0.006336497 0.002601009 0.019336987 0.002003536 -0.006042182 -0.017098569 -0.004099749 -0.035020759 -0.044378660 -0.038974346 0.013763975 -0.008972404 -0.003191439 0.002062280 0.001937851 -0.003832767 0.001909861 -0.004173554 -0.001121621 0.002906378 0.000472109 0.001596217 -0.002065269 -0.000342088 -0.000922386 0.004519198 0.001179626 0.005923819 0.000151114 -0.002545112 -0.000385497 0.000111629 0.001521915 -0.000375227 0.000698807 -0.000051334 -0.002014028 -0.000443101 -0.001791183 -0.000508222 -0.000298122 -0.001346331 -0.000723308 0.000289506 -0.001810759 0.000236343 -0.002542133 0.001928129 -0.008961718 -0.003370269 0.000254945 -0.007537541 -0.005428485 -0.004949060 0.000248116 -0.003803687 0.001603226 -0.005529966 0.002008549 0.001654493 0.001878727 0.050939993 0.012194476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.295705905120 -503.295759200082 -0.000053294962 -503.295757307617 0.000001892465 -503.295759916261 -0.000002608644 -503.295858925157 -0.000099008895 -503.295859111316 -0.000000186159 -503.295859099303 0.000000012013 -503.295859141465 -0.000000042162 -503.295859148982 -0.000000007517 -503.295859149121 -0.000000000139 -503.295859149197 -0.000000000076 -503.295859149208 -0.000000000011 -503.295859149 12 5.006028824625e+02 -2.626324529294e+03 8.944070487973e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O 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 -18.749538 -9.983694 -9.905048 -9.904682 -9.901342 -9.900248 -9.898675 -9.897748 -9.896974 -9.892965 -9.888791 -9.887944 -0.944449 -0.775797 -0.714714 -0.692691 -0.677060 -0.653937 -0.606737 -0.565064 -0.530214 -0.516888 -0.473070 -0.444039 -0.429411 -0.411556 -0.409672 -0.394339 -0.390890 -0.376780 -0.371762 -0.361331 -0.348423 -0.341987 -0.331817 -0.326368 -0.314044 -0.302192 -0.296162 -0.293343 -0.269041 -0.260094 -0.251305 -0.209069 -0.192377 -0.059188 -0.014838 0.077415 0.082940 0.100895 0.105880 0.111394 0.121173 0.123939 0.128319 0.136199 0.142464 0.145939 0.159987 0.160507 0.165704 0.177682 0.180853 0.186979 0.190937 0.196656 0.202018 0.208133 0.218450 0.224873 0.233371 0.243697 0.254620 0.268798 0.270939 0.279901 0.284231 0.290873 0.311516 0.318253 0.328236 0.342580 0.352395 0.360338 0.375638 0.388670 0.394668 0.398994 0.411724 0.417539 0.442201 0.442474 0.453490 0.457822 0.468806 0.484898 0.497167 0.500445 0.516099 0.524041 0.544036 0.564715 0.567778 0.594172 0.619729 0.651067 0.669992 0.725604 0.757199 0.792965 0.802181 0.827612 0.856991 0.889023 0.902091 0.909474 0.925384 0.938960 0.995971 1.019418 1.035512 1.048216 1.061293 1.092854 1.104545 1.108419 1.114925 1.142335 1.153115 1.188184 1.202087 1.222550 1.253070 1.265957 1.298816 1.342629 1.432013 1.464338 1.488300 1.687358 22.392908 22.473973 22.547822 22.588444 22.620372 22.645702 22.656965 22.674156 22.686551 22.695465 22.727283 41.546442 29.117047 15.956584 15.956739 15.959182 15.958555 15.957575 15.957534 15.954711 15.956660 15.956228 15.957333 15.957427 2.634460 1.309476 1.498373 1.415087 1.483732 1.437381 1.455107 1.434233 1.386842 1.348840 1.250345 1.347912 1.052832 1.182714 1.176746 1.087707 1.060096 1.186658 1.296620 1.172247 1.376213 1.377924 1.211201 1.350526 1.240754 1.399588 1.404024 1.499036 1.409701 1.322552 1.369765 1.207916 2.269260 2.056556 1.368698 1.109765 1.051427 1.005804 1.094388 1.096297 1.094309 1.181373 1.130802 1.179452 1.286752 1.200016 1.235204 1.299726 1.196931 1.208477 1.258634 1.139150 1.404026 1.452697 1.343981 1.225167 1.381337 1.441764 1.564174 1.358338 1.636108 1.315902 1.312813 1.332027 1.297907 1.409274 1.368281 1.432023 1.448536 1.751125 1.530424 1.843000 2.063195 1.582077 1.656148 1.995670 2.142672 1.937299 1.900670 2.081607 2.345812 2.167305 2.303337 2.505827 2.121348 2.009637 1.924359 2.864948 2.115366 2.243817 2.028241 2.114083 1.725901 2.035141 2.792314 1.832988 2.195619 2.354820 2.387412 2.070763 2.899434 2.711407 2.959031 3.027253 2.909840 2.984454 3.028401 2.999502 3.058597 3.061658 2.763230 2.922559 2.725519 2.728864 2.751104 2.789311 2.664896 2.743392 2.675439 2.700293 2.842569 2.693837 2.743407 2.752366 2.801794 3.023758 3.026271 5.108842 57.413875 57.406552 57.412384 57.415290 57.387768 57.406101 57.398073 57.387503 57.381473 57.385138 57.386041 105.844496 5.006028824625D+02 PT1456.500S 2018-04-17T22:09:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.168541 -0.059914 -0.130383 -0.502426 -0.537501 -0.127036 -0.495676 -0.472450 -0.223862 -0.213219 0.164364 -0.816187 0.206733 0.206208 0.205877 0.214509 0.258222 0.207843 0.232727 0.210392 0.244607 0.217616 0.206097 0.227326 0.206500 0.241125 0.244528 0.252518 0.00000 -9.90025 -9.89867 -9.89775 -9.89697 -9.89296 -9.88879 -9.88794 -0.94445 -0.77580 -0.71471 -0.69269 -0.67706 -0.65394 -0.60674 -0.56506 -0.53021 -0.51689 -0.47307 -0.44404 -0.42941 -0.41156 -0.40967 -0.39434 -0.39089 -0.37678 -0.37176 -0.36133 -0.34842 -0.34199 -0.33182 -0.32637 -0.31404 -0.30219 -0.29616 -0.29334 -0.26904 -0.26009 -0.25131 -0.20907 -0.19238 -0.05919 -0.01484 0.07742 0.08294 0.10090 0.10588 0.11139 0.12117 0.12394 0.12832 0.13620 0.14246 0.14594 0.15999 0.16051 0.16570 0.17768 0.18085 0.18698 0.19094 0.19666 0.20202 0.20813 0.21845 0.22487 0.23337 0.24370 0.25462 0.26880 0.27094 0.27990 0.28423 0.29087 0.31152 0.31825 0.32824 0.34258 0.35240 0.36034 0.37564 0.38867 0.39467 0.39899 0.41172 0.41754 0.44220 0.44247 0.45349 0.45782 0.46881 0.48490 0.49717 0.50045 0.51610 0.52404 0.54404 0.56472 0.56778 0.59417 0.61973 0.65107 0.66999 0.72560 0.75720 0.79297 0.80218 0.82761 0.85699 0.88902 0.90209 0.90947 0.92538 0.93896 0.99597 1.01942 1.03551 1.04822 1.06129 1.09285 1.10454 1.10842 1.11493 1.14233 1.15311 1.18818 1.20209 1.22255 1.25307 1.26596 1.29882 1.34263 1.43201 1.46434 1.48830 1.68736 22.39291 22.47397 22.54782 22.58844 22.62037 22.64570 22.65697 22.67416 22.68655 22.69546 22.72728 41.54644 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74954 -9.98369 -9.90505 -9.90468 -9.90134 -9.90025 -9.89867 -9.89775 -9.89697 -9.89296 -9.88879 -9.88794 -0.94445 -0.77580 -0.71471 -0.69269 -0.67706 -0.65394 -0.60674 -0.56506 -0.53021 -0.51689 -0.47307 -0.44404 -0.42941 -0.41156 -0.40967 -0.39434 -0.39089 -0.37678 -0.37176 -0.36133 -0.34842 -0.34199 -0.33182 -0.32637 -0.31404 -0.30219 -0.29616 -0.29334 -0.26904 -0.26009 -0.25131 -0.20907 -0.19238 -0.05919 -0.01484 0.07742 0.08294 0.10090 0.10588 0.11139 0.12117 0.12394 0.12832 0.13620 0.14246 0.14594 0.15999 0.16051 0.16570 0.17768 0.18085 0.18698 0.19094 0.19666 0.20202 0.20813 0.21845 0.22487 0.23337 0.24370 0.25462 0.26880 0.27094 0.27990 0.28423 0.29087 0.31152 0.31825 0.32824 0.34258 0.35240 0.36034 0.37564 0.38867 0.39467 0.39899 0.41172 0.41754 0.44220 0.44247 0.45349 0.45782 0.46881 0.48490 0.49717 0.50045 0.51610 0.52404 0.54404 0.56472 0.56778 0.59417 0.61973 0.65107 0.66999 0.72560 0.75720 0.79297 0.80218 0.82761 0.85699 0.88902 0.90209 0.90947 0.92538 0.93896 0.99597 1.01942 1.03551 1.04822 1.06129 1.09285 1.10454 1.10842 1.11493 1.14233 1.15311 1.18818 1.20209 1.22255 1.25307 1.26596 1.29882 1.34263 1.43201 1.46434 1.48830 1.68736 22.39291 22.47397 22.54782 22.58844 22.62037 22.64570 22.65697 22.67416 22.68655 22.69546 22.72728 41.54644 0.58055 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11938 0.01242 0.02956 0.00018 0.02451 0.00815 0.00358 0.01564 0.00560 0.01048 0.03339 0.02717 0.01397 0.02124 -0.00535 -0.00771 0.00164 0.02227 -0.02470 -0.00489 -0.02327 0.01974 -0.00500 -0.01357 0.00173 0.00174 -0.00721 -0.00573 0.00272 -0.00261 -0.00078 0.00128 -0.00016 -0.00036 0.00182 -0.01514 -0.00333 0.01109 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6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13255 0.85914 0.97771 0.86136 1.26938 1.09222 1.00375 0.37422 0.31150 0.32601 1.17434 0.81413 0.71983 0.59609 0.84722 0.87303 0.88577 0.01767 0.03929 0.09520 1.17431 0.81412 0.72044 0.61824 0.85798 0.90819 0.85747 0.02510 0.13771 0.01207 1.17430 0.81421 0.72080 0.65928 0.91665 0.86007 0.88027 0.24061 0.07504 0.15451 1.17433 0.81415 0.72290 0.66096 0.86873 0.89806 0.87760 0.11232 0.21250 0.17883 1.17430 0.81405 0.72322 0.59824 0.85991 0.87987 0.89444 0.01435 0.03229 0.13538 1.17430 0.81418 0.72179 0.65832 0.85718 0.86725 0.93124 0.07965 0.13158 0.25023 1.17428 0.81421 0.72360 0.66300 0.90835 0.89297 0.86767 0.17638 0.18058 0.06950 1.17445 0.81410 0.75034 0.51541 0.78305 0.91617 0.88180 0.21302 0.04946 0.12245 1.17446 0.81417 0.75141 0.51612 0.78972 0.91103 0.87826 0.24214 0.02208 0.10603 1.17472 0.81379 0.79511 0.37399 0.91678 0.79928 0.70778 0.06074 0.05441 0.13005 1.17421 0.81426 0.72738 0.71257 0.92911 0.89443 0.91001 0.23032 0.18494 0.21257 0.51825 0.27379 0.51692 0.27675 0.51431 0.28382 0.51448 0.27180 0.51411 0.23112 0.51607 0.28050 0.51286 0.25798 0.51476 0.27694 0.51037 0.24903 0.51108 0.27188 0.51100 0.28409 0.51647 0.26537 0.51549 0.28412 0.50664 0.25822 0.50245 0.25681 0.50592 0.23999 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.207845 -0.062571 -0.125640 -0.495742 -0.520377 -0.126053 -0.485729 -0.470549 -0.220250 -0.205419 0.173367 -0.789812 0.207957 0.206333 0.201866 0.213717 0.254770 0.203434 0.229163 0.208302 0.240601 0.217048 0.204907 0.218163 0.200387 0.235140 0.240740 0.254094 0.00000 -7.84731812e-01 -8.47751051e-01 -4.29898405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9946 -2.1548 -1.0927 3.1330 -82.2407 -71.0080 -70.8686 -5.7883 -4.7594 -0.8778 -7.5349 3.6977 3.8372 -5.7883 -4.7594 -0.8778 -25.8317 7.0688 -0.8930 -6.9914 -23.7003 -14.3784 -1.9582 3.2664 -1.9782 -1.7674 -1879.4004 -582.5137 -444.6414 -37.1940 -31.0345 13.6292 -10.9017 26.6536 -10.3185 -397.7217 -358.2479 -171.6059 -9.0656 8.1002 8.5172 0 -503.2958591 6.308E-9 1.6E-5 -5.6020416,2.7491857,2.852856,-4.3034776,-3.5384879,-0.6526099 C01 [X(C11H16O1)] -0.7847318 -0.8477511 -0.4298984 @ 0.000001204 0.000017637 -0.000003917 -0.000019282 -0.000017258 -0.000007710 -0.000015548 -0.000010524 0.000011192 -0.000000457 0.000002872 0.000001179 0.000035648 0.000041816 -0.000047479 -0.000050339 -0.000059144 0.000048158 -0.000003830 0.000029719 -0.000008248 0.000012570 -0.000005539 0.000016229 0.000002907 -0.000002002 0.000010708 0.000002583 -0.000014281 -0.000002002 0.000022389 0.000012828 -0.000007513 0.000027476 -0.000007173 -0.000010196 0.000013043 -0.000007001 -0.000000725 -0.000011600 -0.000004861 0.000005610 0.000001792 -0.000004509 0.000003099 0.000001700 -0.000010335 -0.000000269 0.000008088 0.000010947 -0.000000836 0.000004627 -0.000004546 0.000003486 -0.000000066 0.000001006 0.000000566 -0.000014191 0.000001888 -0.000001604 -0.000008391 -0.000007147 -0.000001261 0.000004383 -0.000007408 0.000007177 0.000003566 -0.000003602 -0.000002849 -0.000011296 -0.000011529 -0.000000768 0.000001648 -0.000003022 0.000001521 -0.000004991 0.000021597 -0.000001927 -0.000004072 0.000021374 -0.000004182 0.000000440 0.000018199 -0.000007441 148.1171 AuxInfo=1/0/N:12,10,9,8,4,7,5,11,3,2,6,1/CRV:2.3,3.3,8.3,12.1/rA:28O1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s2;s3;s8s9;s1s6;s11;s2;s3;s4;s4;s6;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000296097 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,10,9,8,4,7,5,11,3,2,6,1/CRV:2.3,3.3,8.3,12.1/rA:28O1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s2;s3;s8s9;s1s6;s11;s2;s3;s4;s4;s6;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15209.inp" -scrdir="/scratch/" chk=000296097-Freq.chk nprocshared=4 mem=7GB #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 000296097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 15.9949146 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 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 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| 0.000289 0.000084 0.009008 0.002520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.0187850298 152 352 152 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,10,9,8,4,7,5,11,3,2,6,1/CRV:2.3,3.3,8.3,12.1/rA:28O1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s2;s3;s8s9;s1s6;s11;s2;s3;s4;s4;s6;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.638798 0.000000 4.381278 2.517153 0.000000 4.794982 1.549664 1.550031 0.000000 3.269587 1.553928 2.964799 2.527468 0.000000 2.447947 2.602383 2.569159 3.003269 1.566410 0.000000 2.888412 2.996524 1.560577 2.540670 2.566392 1.547494 0.000000 5.574986 1.557792 2.999631 2.543933 2.604565 3.206485 3.698676 0.000000 5.251376 2.916300 1.523512 2.506419 3.547432 3.059460 2.544880 2.535633 0.000000 5.732774 2.582837 2.522641 2.841492 3.405214 3.311096 3.394111 1.520967 1.359989 0.000000 1.261506 3.920296 3.937689 4.361652 2.513203 1.534390 2.558014 4.613268 4.512463 4.784910 0.000000 2.433321 4.772569 5.142322 5.535855 3.355089 2.604789 3.890814 5.145586 5.379433 5.372657 1.525308 0.000000 5.294338 1.108809 3.484155 2.183779 2.154690 3.526886 3.980120 2.172654 3.933646 3.469384 4.660772 5.438155 0.000000 4.949696 3.486157 1.107896 2.188222 3.973292 3.508997 2.174253 3.984098 2.158165 3.356743 4.721500 6.017823 4.337852 0.000000 4.570502 2.191321 2.193183 1.107888 2.753382 3.318505 2.754769 3.509539 3.473399 3.923970 4.411960 5.723042 2.507488 2.537849 0.000000 5.897133 2.195669 2.191365 1.106695 3.499006 4.037183 3.507031 2.767925 2.770895 2.988874 5.445325 6.568430 2.533173 2.509474 1.788959 0.000000 3.277276 2.890373 2.864008 3.467663 2.174811 1.107872 2.181458 2.913557 2.761099 2.775578 2.155607 2.652894 3.879729 3.853810 4.054971 4.350377 0.000000 3.688288 2.193623 3.958711 3.495747 1.108409 2.206283 3.523434 2.829809 4.270941 3.831602 2.771763 3.096356 2.501735 5.012224 3.775342 4.354532 2.473819 0.000000 3.020559 2.176263 3.400598 2.775812 1.109126 2.184951 2.865537 3.539124 4.326582 4.365532 2.680592 3.708328 2.425901 4.234152 2.539676 3.771500 3.079181 1.783514 0.000000 3.106948 3.991295 2.203468 3.508146 3.522054 2.182664 1.107254 4.434942 2.797124 3.807447 2.843710 4.024532 5.024528 2.513455 3.775441 4.360784 2.480422 4.357266 3.878353 0.000000 2.580071 3.429437 2.196516 2.795229 2.877128 2.176421 1.106661 4.460204 3.497454 4.358097 2.730210 4.231454 4.225109 2.485915 2.550040 3.784415 3.087006 3.889078 2.734251 1.777061 0.000000 6.602851 2.194072 3.727235 3.008432 3.499411 4.280789 4.659102 1.110905 3.223353 2.149479 5.680605 6.199797 2.346292 4.569929 3.945627 2.836641 4.023299 3.656638 4.300625 5.419774 5.347599 0.000000 5.582902 2.196692 3.827058 3.479473 2.692304 3.293595 4.182130 1.110790 3.286654 2.163187 4.485254 4.688190 2.658687 4.881503 4.340053 3.839347 2.810156 2.478788 3.717665 4.846367 4.974732 1.764884 0.000000 5.798412 4.013547 2.258363 3.482229 4.540702 3.798101 3.102271 3.531349 1.098844 2.133855 5.112384 5.926359 5.029919 2.472995 4.369820 3.643403 3.392163 5.245316 5.301970 2.965486 4.051441 4.143610 4.190425 0.000000 6.588200 3.578398 3.523708 3.916308 4.350075 4.178079 4.339464 2.242775 2.133960 1.099647 5.561067 5.937924 4.367384 4.247918 5.009719 3.931608 3.433573 4.604314 5.368243 4.579563 5.359823 2.586065 2.556374 2.459891 0.000000 3.234763 4.421844 5.288873 5.456041 3.087855 2.783727 4.276282 4.656768 5.387773 5.107834 2.184119 1.105727 4.964581 6.277420 5.734480 6.420850 2.667543 2.492940 3.583408 4.591656 4.709640 5.636061 4.021465 6.047635 5.613525 0.000000 3.067376 5.265980 5.303792 5.945604 4.015496 2.970151 4.090130 5.382314 5.303633 5.332744 2.160456 1.107942 6.058495 6.135835 6.268822 6.928741 2.673157 3.822226 4.538317 3.955700 4.609965 6.459197 4.908002 5.669369 5.743251 1.777396 0.000000 2.580157 5.658660 6.056756 6.396854 4.158179 3.530376 4.707203 6.159063 6.418104 6.453891 2.172929 1.101241 6.226398 6.874307 6.445108 7.460921 3.727337 3.855097 4.281757 4.812601 4.851707 7.191149 5.686679 6.955220 7.037464 1.808259 1.796433 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:12,10,9,8,4,7,5,11,3,2,6,1/CRV:2.3,3.3,8.3,12.1/rA:28O1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s2;s3;s8s9;s1s6;s11;s2;s3;s4;s4;s6;s5;s5;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6471268 0.6596928 0.6194963 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= 5460 NPrTT= 27328 LenC2= 5266 LenP2D= 18629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.67D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.008673273075 -503.108329477357 -0.099656204282 -503.216249259716 -0.107919782360 -502.476554880945 0.739694378771 -503.208263896367 -0.731709015422 -503.295345630819 -0.087081734453 -503.295408784176 -0.000063153357 -503.295524435407 -0.000115651230 -503.295529035112 -0.000004599705 -503.295829938351 -0.000300903239 -503.295829927760 0.000000010591 -503.295830290420 -0.000000362660 -503.295830543148 -0.000000252728 -503.295830569378 -0.000000026230 -503.295830573634 -0.000000004257 -503.295830573769 -0.000000000134 -503.295830573772 -0.000000000003 -503.295830574 17 5.006030249700e+02 -2.626324800512e+03 8.944071599381e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409892. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 1.56D+02 7.08D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 2.94D+01 1.95D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 5.88D-02 2.80D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 1.09D-05 2.58D-04. 39 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 8.24D-10 2.84D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 1.02D-13 3.75D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.785 4.828 114.876 -1.198 -1.345 98.594 176.528 24.694 222.177 -7.242 -7.305 166.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1282.800S 2018-04-17T22:14:54.000+02:00 -18.74954 -9.98369 -9.90505 -9.90469 -9.90132 -9.90024 -9.89869 -9.89774 -9.89699 -9.89297 -9.88878 -9.88794 -0.94445 -0.77579 -0.71472 -0.69269 -0.67706 -0.65394 -0.60674 -0.56506 -0.53021 -0.51689 -0.47307 -0.44404 -0.42941 -0.41155 -0.40967 -0.39434 -0.39089 -0.37678 -0.37176 -0.36133 -0.34842 -0.34199 -0.33182 -0.32637 -0.31405 -0.30219 -0.29616 -0.29334 -0.26904 -0.26009 -0.25130 -0.20907 -0.19237 -0.05919 -0.01484 0.07742 0.08294 0.10091 0.10588 0.11140 0.12117 0.12394 0.12833 0.13620 0.14246 0.14595 0.15999 0.16051 0.16571 0.17768 0.18086 0.18699 0.19094 0.19666 0.20202 0.20814 0.21845 0.22488 0.23337 0.24370 0.25462 0.26880 0.27095 0.27991 0.28423 0.29088 0.31151 0.31826 0.32823 0.34258 0.35239 0.36034 0.37564 0.38868 0.39467 0.39903 0.41172 0.41754 0.44222 0.44247 0.45348 0.45781 0.46881 0.48489 0.49716 0.50045 0.51612 0.52405 0.54403 0.56472 0.56778 0.59417 0.61972 0.65105 0.67000 0.72570 0.75726 0.79299 0.80216 0.82762 0.85701 0.88902 0.90208 0.90947 0.92539 0.93892 0.99600 1.01941 1.03551 1.04822 1.06130 1.09284 1.10455 1.10842 1.11492 1.14232 1.15311 1.18818 1.20209 1.22257 1.25306 1.26594 1.29881 1.34263 1.43202 1.46435 1.48830 1.68737 22.39291 22.47397 22.54782 22.58845 22.62037 22.64571 22.65696 22.67416 22.68655 22.69548 22.72728 41.54645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.207859 -0.062801 -0.124976 -0.495856 -0.520157 -0.126120 -0.486045 -0.470438 -0.220410 -0.205497 0.173440 -0.789751 0.207944 0.206234 0.201879 0.213702 0.254849 0.203383 0.229133 0.208294 0.240610 0.217060 0.204931 0.218157 0.200390 0.235121 0.240714 0.254069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.207859 0.145143 0.081258 -0.080275 -0.087641 0.128729 -0.037142 -0.048446 -0.002253 -0.005107 0.173440 -0.059847 0.00000 7.51308135e-01 9.16715431e-01 -3.38669507e-01 1.18785285e+02 4.82783802e+00 1.14875901e+02 -1.19831756e+00 -1.34485472e+00 9.85940637e+01 -8.8306 -0.0007 -0.0003 0.0001 8.6379 23.0620 37.5697 83.6489 106.0607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8148 83.6319 106.0453 140.0003 172.7418 223.6566 286.5308 298.1232 348.2590 388.0660 401.5724 454.2411 477.6770 565.4914 572.0613 599.9376 619.5857 717.7522 759.9862 799.0827 807.4896 856.5434 870.2401 888.8715 914.9290 938.4260 946.5933 964.3500 971.7831 986.6772 1013.7571 1019.9873 1061.1559 1072.1136 1081.9528 1116.0649 1134.8816 1144.9523 1166.9863 1187.6086 1203.5564 1234.1816 1252.0167 1271.2619 1305.2533 1310.0944 1312.4405 1328.6605 1337.1620 1342.7944 1350.9603 1354.8643 1364.8414 1383.9276 1441.6543 1450.3587 1453.0863 1458.5775 1460.9324 1475.3057 1627.1505 1665.7486 2947.5082 2963.3265 2975.4842 2977.0127 2982.6231 2986.1517 2990.9906 2992.6759 3002.5450 3027.1380 3041.7425 3049.5696 3060.9143 3087.2142 3118.3298 3119.9764 4.5320 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