Gaussian 09 GINC-KIMIK2069 CBGUSER 000229655 EM64L-G09RevD.01 5-Jan-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,12,5,9,10,4,6,7,8,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s2;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8397.inp" -scrdir="/scratch/" chk=000229655.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 000229655 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 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 3 6 7 8 4 7 14 5 15 16 6 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27 1.4455 1.4534 1.4566 1.3771 1.536 1.5408 1.1103 1.5376 1.1045 1.1044 1.5347 1.1034 1.1036 1.1018 1.1011 1.101 1.1036 1.3997 1.4112 1.4003 1.0837 1.3904 1.0865 1.3955 1.0901 1.4038 1.0901 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 1 1 1 4 4 7 3 3 3 5 5 15 4 4 4 6 6 17 1 1 1 5 5 19 2 2 2 3 3 21 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 3 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 109.9674 118.0573 107.182 106.1416 104.5804 113.6432 113.6689 110.843 105.4496 111.5997 110.5957 112.2522 111.0485 105.9936 105.5885 111.1259 111.1758 111.5258 111.2999 106.2243 108.0349 104.053 106.4597 113.9098 113.3165 110.3378 103.1503 109.3137 109.6706 112.9322 111.0927 110.4162 125.4565 112.5488 121.9945 118.1556 121.8437 120.0005 118.4244 119.5835 121.9919 120.8716 119.2274 119.901 120.6034 119.6963 119.7003 119.9504 120.2094 119.8402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 8 8 8 7 7 1 1 1 7 7 7 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 10 10 2 2 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 1 1 1 1 2 2 2 2 2 3 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 6 6 6 7 7 7 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 7 14 5 19 20 3 21 22 9 10 5 15 16 5 15 16 5 15 16 2 21 22 2 21 22 2 21 22 6 17 18 6 17 18 6 17 18 1 19 20 1 19 20 1 19 20 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 19.8807 -101.8881 140.8525 -13.2004 -134.5923 108.8217 177.3776 -62.2328 58.9538 0.4754 -179.708 -18.408 -140.5472 101.7194 98.5303 -23.6089 -141.3423 -133.4467 104.414 -13.3193 -167.4754 74.6435 -50.0484 74.9815 -42.8996 -167.5915 -54.4829 -172.364 62.9441 10.3227 131.3988 -110.5084 132.0404 -106.8835 11.2093 -109.5063 11.5699 129.6627 1.138 116.2055 -116.5603 -119.6778 -4.6102 122.6239 121.8881 -123.0444 4.1898 179.8115 -0.3693 0.0112 179.8304 -179.8244 0.3126 -0.0005 -179.8635 -0.0456 179.9356 -179.8682 0.113 0.0237 -179.9483 179.8833 -0.0888 0.0692 179.9977 -179.9118 0.0166 -0.058 -179.9867 179.9141 -0.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5208 LenP2D= 17702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.36D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00241 0.00347 0.00889 0.01958 0.02025 0.02072 0.02083 0.02098 0.02106 0.02118 0.02140 0.02161 0.02205 0.02821 0.03019 0.04106 0.04567 0.05042 0.05283 0.05604 0.05769 0.05865 0.06353 0.06730 0.07050 0.07504 0.07849 0.09805 0.10804 0.10882 0.11350 0.13959 0.15848 0.15997 0.16000 0.16007 0.16063 0.16321 0.19090 0.21906 0.21999 0.22102 0.23353 0.23844 0.25597 0.26999 0.27146 0.28550 0.30372 0.31160 0.32590 0.33044 0.33212 0.33241 0.33337 0.33364 0.33383 0.33492 0.33692 0.34707 0.34808 0.34904 0.35231 0.35440 0.35704 0.37054 0.39859 0.41517 0.41957 0.44770 0.45756 0.46862 0.47662 0.52064 RFO step: Lambda=-5.06316899D-08. 1 2 3 0.00140265 0.00000179 0.00000000 0.00000215 0.00000203 0.00000203 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 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 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 2.81785 2.80863 2.78212 2.65594 2.92483 2.90009 2.08814 2.93297 2.08383 2.08807 2.91247 2.08468 2.08869 2.09644 2.08463 2.09667 2.09275 2.67868 2.67886 2.67377 2.06744 2.66186 2.06839 2.66791 2.07121 2.67832 2.07080 2.06921 1.89504 2.05469 1.85632 1.85340 1.89133 1.99302 1.95968 1.90396 1.80314 1.94601 1.92137 1.98181 1.92215 1.88855 1.77945 1.96703 1.93277 1.96489 1.92959 1.88928 1.84330 1.90549 1.87100 1.93982 1.99337 1.90710 1.86340 1.92547 1.92886 1.93364 1.90932 1.90305 2.16889 2.01403 2.10026 2.08062 2.11485 2.08772 2.08944 2.07169 2.12205 2.11008 2.07905 2.09406 2.10403 2.08360 2.09555 2.08194 2.10063 2.10061 0.05567 -2.07368 2.16609 0.35362 -1.73354 2.48569 3.11575 -1.06510 1.04083 0.00775 -3.13346 -0.43624 -2.57092 1.61605 1.60185 -0.53282 -2.62904 -2.50217 1.64634 -0.44988 -2.97966 1.20643 -0.89207 1.26374 -0.83336 -2.93185 -0.94472 -3.04181 1.14288 0.63377 2.74443 -1.41950 2.74433 -1.42819 0.69106 -1.41797 0.69270 2.81194 -0.61309 1.45126 -2.66450 -2.72525 -0.66089 1.50653 1.44247 -2.77637 -0.60894 3.14090 -0.00347 -0.00109 3.13773 -3.14138 0.00318 0.00058 -3.13805 0.00061 3.14096 -3.13824 0.00210 0.00042 -3.13973 3.13896 -0.00120 0.00037 3.14069 -3.13997 0.00036 -0.00089 -3.14122 3.13925 -0.00107 0.00005 0.00009 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00003 -0.00005 -0.00007 0.00004 -0.00003 0.00004 0.00005 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00006 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00007 0.00000 0.00004 -0.00014 0.00009 0.00008 -0.00005 -0.00002 0.00018 0.00002 -0.00010 -0.00001 0.00003 -0.00011 -0.00003 0.00013 0.00005 -0.00004 0.00004 -0.00014 -0.00009 0.00017 0.00007 0.00004 -0.00008 -0.00009 -0.00004 0.00005 -0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00000 0.00005 -0.00004 -0.00002 0.00007 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00169 -0.00174 -0.00168 0.00141 0.00133 0.00130 -0.00075 -0.00078 -0.00075 0.00096 0.00073 0.00131 0.00120 0.00139 0.00121 0.00110 0.00130 0.00120 0.00109 0.00129 -0.00040 -0.00042 -0.00042 -0.00041 -0.00043 -0.00043 -0.00038 -0.00040 -0.00040 -0.00046 -0.00046 -0.00051 -0.00033 -0.00032 -0.00037 -0.00045 -0.00045 -0.00050 -0.00054 -0.00037 -0.00052 -0.00066 -0.00049 -0.00064 -0.00048 -0.00032 -0.00046 -0.00010 0.00006 0.00014 0.00030 0.00008 0.00014 -0.00014 -0.00008 -0.00002 -0.00001 -0.00017 -0.00016 0.00002 0.00005 -0.00005 -0.00001 -0.00011 -0.00001 -0.00012 -0.00002 0.00010 0.00001 0.00007 -0.00002 0.00008 0.00024 0.00001 -0.00006 -0.00006 0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00005 0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00013 0.00014 0.00016 0.00001 -0.00010 -0.00007 -0.00001 0.00000 0.00001 -0.00005 0.00007 -0.00005 0.00006 -0.00003 0.00017 -0.00016 0.00010 -0.00012 0.00004 -0.00002 0.00014 -0.00021 -0.00022 0.00009 0.00007 0.00010 -0.00003 -0.00001 0.00006 -0.00010 0.00007 0.00000 0.00007 -0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00005 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00033 0.00031 0.00036 -0.00055 -0.00063 -0.00051 -0.00085 -0.00099 -0.00095 0.00089 0.00115 0.00004 0.00012 0.00015 0.00012 0.00020 0.00023 0.00006 0.00014 0.00017 -0.00059 -0.00051 -0.00050 -0.00076 -0.00068 -0.00067 -0.00071 -0.00062 -0.00061 -0.00035 -0.00047 -0.00053 -0.00043 -0.00055 -0.00061 -0.00046 -0.00058 -0.00064 0.00052 0.00040 0.00067 0.00066 0.00054 0.00081 0.00075 0.00062 0.00089 0.00015 0.00014 -0.00012 -0.00013 -0.00008 -0.00014 0.00017 0.00010 -0.00007 0.00004 -0.00006 0.00005 -0.00002 -0.00009 0.00004 -0.00002 0.00022 0.00006 0.00010 -0.00005 -0.00017 -0.00001 -0.00010 0.00005 0.00020 0.00021 -0.00004 -0.00014 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00009 0.00004 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00005 0.00002 0.00001 -0.00006 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00019 0.00014 0.00021 -0.00013 -0.00002 0.00001 -0.00006 -0.00002 0.00020 -0.00004 -0.00003 -0.00006 0.00009 -0.00014 0.00015 -0.00003 0.00015 -0.00017 0.00007 -0.00015 0.00005 -0.00005 -0.00016 0.00014 -0.00001 0.00001 -0.00007 0.00004 0.00005 -0.00013 0.00010 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00006 0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00005 -0.00137 -0.00142 -0.00132 0.00086 0.00070 0.00080 -0.00160 -0.00177 -0.00170 0.00185 0.00187 0.00135 0.00131 0.00154 0.00133 0.00130 0.00153 0.00127 0.00123 0.00146 -0.00099 -0.00093 -0.00091 -0.00117 -0.00111 -0.00110 -0.00109 -0.00102 -0.00101 -0.00081 -0.00093 -0.00103 -0.00076 -0.00088 -0.00098 -0.00092 -0.00104 -0.00115 -0.00002 0.00002 0.00015 0.00000 0.00005 0.00017 0.00026 0.00031 0.00043 0.00005 0.00019 0.00002 0.00016 0.00000 0.00000 0.00002 0.00002 -0.00009 0.00003 -0.00023 -0.00011 0.00000 -0.00004 0.00000 -0.00004 0.00011 0.00005 -0.00001 -0.00007 -0.00006 0.00000 -0.00003 0.00003 2.81805 2.80884 2.78208 2.65580 2.92481 2.90006 2.08815 2.93300 2.08384 2.08807 2.91238 2.08472 2.08868 2.09640 2.08463 2.09664 2.09275 2.67863 2.67891 2.67379 2.06745 2.66180 2.06839 2.66788 2.07121 2.67835 2.07079 2.06920 1.89486 2.05484 1.85654 1.85327 1.89131 1.99303 1.95963 1.90394 1.80334 1.94597 1.92134 1.98175 1.92224 1.88841 1.77959 1.96700 1.93292 1.96472 1.92966 1.88913 1.84335 1.90544 1.87084 1.93996 1.99337 1.90712 1.86333 1.92551 1.92891 1.93351 1.90941 1.90306 2.16891 2.01400 2.10028 2.08060 2.11483 2.08776 2.08944 2.07163 2.12211 2.11008 2.07903 2.09407 2.10402 2.08365 2.09551 2.08195 2.10067 2.10057 0.05430 -2.07510 2.16477 0.35448 -1.73284 2.48649 3.11416 -1.06687 1.03913 0.00960 -3.13159 -0.43490 -2.56960 1.61759 1.60318 -0.53152 -2.62751 -2.50090 1.64758 -0.44842 -2.98065 1.20550 -0.89298 1.26256 -0.83446 -2.93295 -0.94581 -3.04283 1.14187 0.63296 2.74351 -1.42054 2.74357 -1.42907 0.69007 -1.41889 0.69166 2.81080 -0.61311 1.45129 -2.66435 -2.72524 -0.66084 1.50670 1.44273 -2.77606 -0.60851 3.14095 -0.00328 -0.00106 3.13789 -3.14138 0.00318 0.00060 -3.13802 0.00052 3.14099 -3.13847 0.00200 0.00042 -3.13977 3.13896 -0.00123 0.00048 3.14074 -3.13998 0.00028 -0.00096 -3.14122 3.13922 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000012 0.006023 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.236690e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 3 6 7 8 4 7 14 5 15 16 6 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27 1.4911 1.4863 1.4722 1.4055 1.5478 1.5347 1.105 1.5521 1.1027 1.105 1.5412 1.1032 1.1053 1.1094 1.1031 1.1095 1.1074 1.4175 1.4176 1.4149 1.094 1.4086 1.0945 1.4118 1.096 1.4173 1.0958 1.095 -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 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 3 7 1 1 1 4 4 7 3 3 3 5 5 15 4 4 4 6 6 17 1 1 1 5 5 19 2 2 2 3 3 21 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 4 7 14 7 14 14 5 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 3 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 108.5781 117.7253 106.3595 106.1919 108.3651 114.1918 112.2815 109.0888 103.3124 111.4983 110.0862 113.5494 110.1312 108.2062 101.9547 112.7026 110.7397 112.5798 110.5572 108.248 105.6132 109.1767 107.2004 111.1437 114.2119 109.269 106.7647 110.3216 110.5156 110.7895 109.3957 109.0368 124.2685 115.3955 120.336 119.2106 121.1719 119.6173 119.7162 118.6991 121.5844 120.8987 119.1207 119.9806 120.5523 119.3814 120.0662 119.2862 120.3575 120.3563 -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 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 6 6 6 3 3 3 8 8 8 7 7 1 1 1 7 7 7 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 10 10 2 2 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 1 1 1 1 1 1 2 2 2 2 2 3 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 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 6 6 6 7 7 7 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 7 14 5 19 20 3 21 22 9 10 5 15 16 5 15 16 5 15 16 2 21 22 2 21 22 2 21 22 6 17 18 6 17 18 6 17 18 1 19 20 1 19 20 1 19 20 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 3.1898 -118.8132 124.1081 20.2609 -99.3245 142.4198 178.5196 -61.0257 59.6353 0.4441 -179.5343 -24.9948 -147.3028 92.5928 91.7795 -30.5284 -150.6329 -143.3637 94.3284 -25.7761 -170.7221 69.1233 -51.1116 72.4067 -47.7478 -167.9828 -54.1283 -174.2828 65.4822 36.3122 157.2445 -81.3315 157.2384 -81.8293 39.5947 -81.2438 39.6885 161.1124 -35.1274 83.1514 -152.6644 -156.1451 -37.8663 86.318 82.6472 -159.074 -34.8897 179.9603 -0.1988 -0.0623 179.7785 -179.9877 0.1823 0.033 -179.7969 0.0352 179.9639 -179.8082 0.1205 0.0243 -179.8934 179.8492 -0.0685 0.0211 179.9484 -179.907 0.0204 -0.0511 -179.9785 179.866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,5,9,10,4,6,7,8,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s2;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.599493 0.000000 1.445497 2.348823 0.000000 2.400076 3.024617 1.535956 0.000000 2.418430 4.236139 2.445769 1.537638 0.000000 1.453416 4.467482 2.374181 2.447011 1.534685 0.000000 2.387883 1.456588 1.540818 2.575172 3.373568 3.241524 0.000000 4.778395 1.377104 3.660249 4.308045 5.417772 5.615844 2.430022 0.000000 5.190948 2.468143 4.369596 5.134499 5.967594 5.952703 2.877834 1.399675 0.000000 5.909923 2.319138 4.642125 5.091503 6.372288 6.759086 3.671386 1.411214 2.458400 0.000000 6.586446 3.705096 5.751690 6.457271 7.306059 7.332658 4.275353 2.402008 1.400307 2.808403 0.000000 7.152205 3.604043 5.951805 6.416663 7.628607 7.985255 4.832284 2.406832 2.814887 1.390434 2.423659 0.000000 7.447742 4.148125 6.423489 7.009306 8.041624 8.240266 5.080413 2.777042 2.431775 2.427235 1.395467 1.403829 0.000000 2.032277 2.553202 1.110257 2.227336 3.319871 3.198674 2.196397 3.863723 4.740309 4.641273 6.063024 5.980232 6.590986 0.000000 3.281255 2.705929 2.197291 1.104500 2.206923 3.295888 2.635632 3.810999 4.683712 4.468950 5.907158 5.734409 6.356389 2.883103 0.000000 3.014182 3.622288 2.184564 1.104409 2.191776 3.126037 3.435664 4.944624 5.941137 5.511894 7.229594 6.878918 7.637609 2.382130 1.764040 0.000000 3.174595 5.152327 3.280707 2.191995 1.103407 2.194410 4.398171 6.382090 7.020039 7.233769 8.351271 8.521854 9.023463 3.952797 2.873122 2.341210 0.000000 3.187401 4.465395 3.133631 2.192805 1.103648 2.191759 3.634458 5.464343 5.866882 6.438904 7.127880 7.592727 7.899718 4.134026 2.363085 2.986350 1.765229 0.000000 2.025879 5.404188 3.151450 3.203008 2.222612 1.101840 4.205568 6.603345 6.969930 7.715540 8.357670 8.973075 9.262027 3.732438 4.170200 3.596708 2.387598 2.979293 0.000000 2.057152 4.739436 2.998325 3.199641 2.214848 1.101147 3.382133 5.700880 5.779980 6.958258 7.106976 8.075000 8.145517 3.933728 3.822309 4.052561 2.972847 2.372663 1.808298 0.000000 2.799133 2.096310 2.215440 2.757513 3.196460 3.187936 1.100953 2.733697 2.857495 4.026598 4.200217 5.052552 5.128656 3.127716 2.602519 3.793159 4.287685 3.120181 4.261594 3.052558 0.000000 2.574274 2.102796 2.194522 3.520285 4.166663 3.652389 1.103590 2.717303 2.823287 4.016815 4.165362 5.035098 5.101236 2.570571 3.720527 4.315814 5.183654 4.477984 4.502150 3.654736 1.810438 0.000000 4.684340 2.777568 4.137705 4.999842 5.591329 5.372100 2.600369 2.175778 1.083686 3.446339 2.157023 3.898530 3.410214 4.655347 4.695841 5.918277 6.683162 5.460166 6.374397 5.047800 2.399418 2.354794 0.000000 5.959851 2.497197 4.586264 4.875054 6.287455 6.810046 3.953197 2.164714 3.431766 1.086511 3.894591 2.171306 3.423797 4.428459 4.266272 5.084754 7.029879 6.459751 7.700199 7.170876 4.434272 4.433854 4.332172 0.000000 7.139962 4.609181 6.469954 7.219741 7.915696 7.825161 4.942945 3.391084 2.154003 3.898455 1.090063 3.411667 2.156886 6.853098 6.707014 8.066504 8.990772 7.665253 8.842814 7.459933 4.742419 4.702401 2.474444 4.984650 0.000000 8.054378 4.468503 6.788900 7.160113 8.444190 8.893179 5.787589 3.399806 3.904915 2.150180 3.408959 1.090065 2.162256 6.727531 6.439707 7.506887 9.276107 8.425943 9.861736 9.047383 6.045982 6.031662 4.988530 2.506218 4.308367 0.000000 8.511132 5.233915 7.507421 8.080154 9.093213 9.291593 6.148103 3.863500 3.414992 3.407450 2.157179 2.160776 1.086458 7.667603 7.397730 8.705426 10.076906 8.907478 10.319531 9.154272 6.154151 6.125099 4.304875 4.320376 2.485537 2.484521 0.000000 2.4811698 0.3290625 0.3113346 -9.93698 -9.90328 -9.90213 -9.90008 -9.89989 -9.89966 -9.89478 -9.89283 -0.97815 -0.94573 -0.77693 -0.71896 -0.70529 -0.67978 -0.66413 -0.61900 -0.55257 -0.54394 -0.53042 -0.51541 -0.48459 -0.45586 -0.43783 -0.43299 -0.41631 -0.41042 -0.39558 -0.37817 -0.37563 -0.36741 -0.35975 -0.34075 -0.32165 -0.31930 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85941 0.94337 0.89597 1.07856 1.18499 1.16795 0.26232 0.39666 0.35140 1.13228 0.85938 0.94132 0.90009 0.98645 1.18718 1.27992 0.16075 0.37077 0.44435 1.17446 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0.27244 0.51460 0.24613 0.52053 0.22423 0.51532 0.22874 0.51912 0.25503 0.51918 0.25190 0.51988 0.24948 0.9064 0.6093 1.8045 2.1092 -70.1313 -75.0931 -79.4759 4.1769 4.2589 -4.9919 4.7688 -0.1930 -4.5758 4.1769 4.2589 -4.9919 -18.0402 -7.0528 -6.1515 -13.8646 17.7362 19.6943 0.3789 -2.2139 0.8575 2.5300 -3676.4988 -461.4995 -266.6166 -14.2811 54.3319 -32.1642 13.9394 42.5902 32.5659 -725.9566 -753.6011 -118.8289 -47.8159 14.7119 -1.3162 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,5,9,10,4,6,7,8,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s2;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696405 0.000000 1.491140 2.413724 0.000000 2.432929 3.082841 1.547752 0.000000 2.411913 4.190014 2.431190 1.552060 0.000000 1.486262 4.653671 2.417568 2.403164 1.541212 0.000000 2.419700 1.472235 1.534661 2.587944 3.285335 3.447133 0.000000 4.866817 1.405462 3.736386 4.387093 5.346863 5.845030 2.463350 0.000000 5.203043 2.495630 4.397933 5.178675 5.821413 6.185659 2.891567 1.417498 0.000000 6.068673 2.386167 4.788889 5.245925 6.380099 7.010537 3.735914 1.417589 2.459403 0.000000 6.606207 3.761563 5.804463 6.530159 7.164182 7.576102 4.305596 2.443113 1.414899 2.824003 0.000000 7.299019 3.688604 6.100453 6.579714 7.618378 8.254758 4.906094 2.444046 2.831772 1.408597 2.441219 0.000000 7.539411 4.234293 6.537463 7.141966 7.969574 8.511418 5.145161 2.831773 2.459001 2.454089 1.411799 1.417305 0.000000 2.117263 2.595771 1.104996 2.216634 3.347614 3.176574 2.164569 3.935473 4.772694 4.798006 6.130338 6.146300 6.723485 0.000000 3.346074 2.727153 2.205098 1.102714 2.234384 3.383941 2.682967 3.881207 4.775433 4.574227 6.029923 5.870014 6.504703 2.806664 0.000000 2.961056 3.794049 2.188869 1.104958 2.193240 2.818363 3.478861 5.155159 6.088205 5.850339 7.427822 7.231678 7.933539 2.390824 1.788377 0.000000 3.368354 5.111820 3.402903 2.224293 1.103164 2.213135 4.342037 6.271733 6.807516 7.202243 8.118149 8.445878 8.861631 4.191409 2.759312 2.459223 0.000000 2.857736 4.123062 2.856050 2.201257 1.105290 2.189369 3.184192 5.062257 5.330026 6.161256 6.599613 7.279747 7.479194 3.915637 2.482671 3.094175 1.789482 0.000000 2.126720 5.371695 2.997461 2.849915 2.199898 1.109386 4.283019 6.655716 7.119839 7.737217 8.526694 9.040742 9.399749 3.459865 3.917349 2.832446 2.457054 3.093307 0.000000 2.096560 5.331368 3.271391 3.375153 2.233107 1.103137 3.988491 6.384238 6.497309 7.645107 7.838832 8.803340 8.898165 4.091261 4.247253 3.893848 2.785864 2.459230 1.804264 0.000000 2.750188 2.129099 2.189730 2.768999 3.027593 3.408809 1.109512 2.771910 2.861043 4.091575 4.213559 5.121252 5.180783 3.092774 2.728482 3.828864 4.061507 2.565353 4.407265 3.743065 0.000000 2.576397 2.129949 2.170346 3.521946 4.075470 3.860253 1.107436 2.764104 2.849670 4.082945 4.200563 5.109816 5.167760 2.530034 3.762152 4.324544 5.168343 3.974269 4.668783 4.238668 1.805265 0.000000 4.622980 2.784299 4.106128 4.991063 5.386647 5.583215 2.582418 2.193544 1.094040 3.457232 2.174598 3.925725 3.444121 4.627905 4.769638 5.972526 6.416784 4.831183 6.571473 5.746438 2.362719 2.350543 0.000000 6.176602 2.564707 4.774652 5.068652 6.369231 7.061950 4.033893 2.167439 3.440734 1.094546 3.918309 2.190251 3.455098 4.627878 4.362102 5.488370 7.098452 6.308385 7.666155 7.821523 4.520843 4.513639 4.350060 0.000000 7.106844 4.658117 6.488817 7.262987 7.724877 8.050567 4.956514 3.433182 2.170856 3.920028 1.096038 3.437141 2.177373 6.889850 6.826603 8.218013 8.693224 7.068159 9.049366 8.174194 4.732743 4.719170 2.488975 5.014279 0.000000 8.225954 4.553323 6.955874 7.342719 8.463925 9.162412 5.866830 3.434468 3.927576 2.167850 3.436632 1.095818 2.183068 6.915443 6.574335 7.900926 9.233053 8.171651 9.898472 9.767629 6.122904 6.111103 5.021539 2.519602 4.346653 0.000000 8.600091 5.328977 7.626613 8.221309 9.017747 9.567924 6.217836 3.926749 3.450600 3.445993 2.180530 2.185480 1.094976 7.809921 7.559701 9.016870 9.898777 8.482942 10.473296 9.916220 6.208662 6.194781 4.345832 4.363308 2.512895 2.519687 0.000000 2.4695238 0.3184216 0.3026377 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5197 LenP2D= 17592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.81D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.018195605782 -577.084647993779 -0.066452387997 -577.209442291626 -0.124794297847 -577.214791174119 -0.005348882493 -577.225942344076 -0.011151169957 -577.226442899417 -0.000500555342 -577.226464866111 -0.000021966694 -577.226470296071 -0.000005429959 -577.226467658189 0.000002637882 -577.226467713496 -0.000000055307 -577.226467878026 -0.000000164530 -577.226467962097 -0.000000084071 -577.226467965170 -0.000000003073 -577.226467965412 -0.000000000242 -577.226467965431 -0.000000000019 -577.226467965431 0.000000000000 -577.226467965 16 5.749053867865e+02 -2.870605476834e+03 9.560870094081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.56600250e-01 2.39730393e-01 7.09931478e-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 8 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 0.006936499 -0.009335262 -0.013662809 0.008738195 0.003474776 -0.002050702 -0.008887707 -0.008086019 -0.003416201 -0.005816416 0.014254183 -0.004507534 0.008030078 0.004537315 0.012442156 0.008264417 -0.010010502 -0.001344901 -0.000554433 0.010942025 -0.012196228 -0.002044877 0.012568359 -0.005377343 0.002661362 -0.002762163 0.000897002 -0.001451799 -0.002274030 0.001271733 -0.003588288 -0.008878172 0.005141745 -0.009126252 0.007686190 -0.002533337 -0.010239080 -0.000996484 0.002055382 -0.007114569 0.002229977 0.006007230 -0.000773068 -0.001518727 -0.001219861 0.000447488 -0.001673930 -0.001016439 -0.000084183 -0.000241125 -0.000591605 -0.000548006 -0.001202828 0.000295509 0.004765490 -0.000146006 0.006376514 0.005110867 -0.000720777 0.006949170 0.004198432 -0.002431078 0.005238692 0.002923719 -0.002611825 -0.000517209 0.005093089 -0.004499538 0.001571029 0.002884993 0.003297086 -0.002127020 -0.001309793 -0.003367915 0.001922589 -0.002801361 0.002837690 -0.001045797 -0.005714796 -0.001071220 0.001438233 0.014254183 0.005609367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.237315661383 -577.237352621118 -0.000036959735 -577.237352621942 -0.000000000824 -577.237352886452 -0.000000264510 -577.237352922680 -0.000000036228 -577.237352925993 -0.000000003313 -577.237352926126 -0.000000000133 -577.237352926188 -0.000000000061 -577.237352926189 -0.000000000001 -577.237352926 9 5.743197139433e+02 -2.853016763530e+03 9.476452922298e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 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 -18.789264 -18.758040 -9.962383 -9.950771 -9.949804 -9.941872 -9.906737 -9.906417 -9.905653 -9.904264 -9.903162 -9.900705 -9.899005 -0.965621 -0.929200 -0.771161 -0.718132 -0.702350 -0.675324 -0.662276 -0.614660 -0.550646 -0.542812 -0.531448 -0.512962 -0.480489 -0.453248 -0.438375 -0.433128 -0.410978 -0.405183 -0.392880 -0.380565 -0.372339 -0.370827 -0.352972 -0.337317 -0.321711 -0.316652 -0.312515 -0.306210 -0.296969 -0.276983 -0.272710 -0.267529 -0.224905 -0.201305 -0.191591 -0.036249 -0.023807 0.035772 0.073573 0.083156 0.090372 0.105114 0.107032 0.108253 0.111900 0.124265 0.131327 0.135227 0.141599 0.144286 0.159272 0.162385 0.171611 0.179975 0.190205 0.211942 0.213995 0.216220 0.221729 0.227442 0.230301 0.253328 0.263238 0.266212 0.274600 0.277826 0.283777 0.304158 0.310495 0.318589 0.336782 0.341514 0.344911 0.358295 0.366208 0.368119 0.369432 0.387094 0.390000 0.401856 0.403159 0.408640 0.421456 0.430244 0.433857 0.437035 0.453855 0.461561 0.472052 0.479253 0.490108 0.511912 0.528381 0.548648 0.604441 0.620614 0.638240 0.650727 0.660379 0.714796 0.790940 0.835124 0.843032 0.872019 0.885867 0.896183 0.911049 0.922964 0.935080 0.942684 0.966026 0.979731 0.999138 1.006333 1.039362 1.053574 1.083283 1.101625 1.124500 1.134518 1.138017 1.173637 1.182898 1.206479 1.250324 1.292007 1.327185 1.348095 1.366772 1.491186 1.754815 1.803444 22.279621 22.452242 22.519719 22.531841 22.555737 22.589730 22.626603 22.633460 22.656145 22.673555 22.771825 41.543104 41.567816 29.116158 29.118272 15.957249 15.959018 15.957568 15.959631 15.956085 15.957698 15.956356 15.955038 15.957112 15.954807 15.956276 2.515228 2.381799 1.538375 1.647381 1.549601 1.603557 1.719325 1.617040 1.468463 1.457931 1.621421 1.489102 1.311549 1.037442 1.157242 1.386046 1.369776 1.239406 1.268091 1.363394 1.358277 1.266059 1.440986 1.134949 1.480558 1.349015 1.424263 1.353960 1.222213 1.932691 1.540602 2.106982 1.132181 2.235859 1.677825 1.370686 1.579447 2.229269 1.383446 1.477080 1.277006 1.686084 1.284927 1.292651 1.490296 1.241580 1.262059 1.227505 1.444143 1.242707 1.330221 1.273856 1.763986 1.645010 1.474979 1.479835 1.246260 1.327928 1.108060 1.491762 1.570202 1.206976 1.634078 1.354896 1.212370 1.530962 1.449225 1.356125 1.237873 1.422989 1.373980 1.703189 1.979263 1.934488 1.834376 1.460982 1.781111 1.878322 1.517286 1.730905 1.560805 2.095071 1.940792 1.643416 2.560600 2.480692 2.161109 1.784721 1.841515 1.714573 2.000178 1.729518 1.735259 2.123575 2.155505 3.195311 2.037892 2.147624 1.905334 2.989864 2.546604 2.785489 2.775561 2.892700 2.852996 2.821124 2.953631 2.893530 2.884295 2.890426 2.930038 2.996631 2.903498 3.027609 2.834632 2.975492 2.581952 2.670430 2.838201 2.597784 2.710813 2.607704 2.683715 2.804269 2.708134 2.687747 2.820536 3.034547 2.766970 2.942514 5.112581 5.397805 57.409003 57.412702 57.408113 57.406447 57.406165 57.400453 57.389453 57.391727 57.371271 57.395057 57.381282 105.845391 105.841778 5.743197139433D+02 PT2607.800S Fri Jan 5 06:52:37 2018 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 O 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 -0.272967 -0.262486 -0.049650 -0.487926 -0.477764 -0.305359 -0.353691 0.375062 -0.367471 -0.394397 -0.221577 -0.195686 -0.264061 0.253641 0.243295 0.237828 0.241055 0.231283 0.217745 0.207573 0.209698 0.239269 0.255248 0.255938 0.225852 0.228915 0.230635 0.00000 -9.94187 -9.90674 -9.90642 -9.90565 -9.90426 -9.90316 -9.90070 -9.89901 -0.96562 -0.92920 -0.77116 -0.71813 -0.70235 -0.67532 -0.66228 -0.61466 -0.55065 -0.54281 -0.53145 -0.51296 -0.48049 -0.45325 -0.43837 -0.43313 -0.41098 -0.40518 -0.39288 -0.38056 -0.37234 -0.37083 -0.35297 -0.33732 -0.32171 -0.31665 -0.31251 -0.30621 -0.29697 -0.27698 -0.27271 -0.26753 -0.22491 -0.20130 -0.19159 -0.03625 -0.02381 0.03577 0.07357 0.08316 0.09037 0.10511 0.10703 0.10825 0.11190 0.12427 0.13133 0.13523 0.14160 0.14429 0.15927 0.16239 0.17161 0.17997 0.19020 0.21194 0.21399 0.21622 0.22173 0.22744 0.23030 0.25333 0.26324 0.26621 0.27460 0.27783 0.28378 0.30416 0.31050 0.31859 0.33678 0.34151 0.34491 0.35830 0.36621 0.36812 0.36943 0.38709 0.39000 0.40186 0.40316 0.40864 0.42146 0.43024 0.43386 0.43703 0.45385 0.46156 0.47205 0.47925 0.49011 0.51191 0.52838 0.54865 0.60444 0.62061 0.63824 0.65073 0.66038 0.71480 0.79094 0.83512 0.84303 0.87202 0.88587 0.89618 0.91105 0.92296 0.93508 0.94268 0.96603 0.97973 0.99914 1.00633 1.03936 1.05357 1.08328 1.10162 1.12450 1.13452 1.13802 1.17364 1.18290 1.20648 1.25032 1.29201 1.32719 1.34810 1.36677 1.49119 1.75482 1.80344 22.27962 22.45224 22.51972 22.53184 22.55574 22.58973 22.62660 22.63346 22.65614 22.67355 22.77183 41.54310 41.56782 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 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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 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85934 0.94865 0.91291 1.02716 1.12833 1.23890 0.24753 0.37605 0.40367 1.13232 0.85937 0.94225 0.90924 0.97473 1.18333 1.27456 0.18268 0.37559 0.44631 1.17448 0.81397 0.74466 0.57387 0.80250 0.78218 0.94983 -0.00532 0.03793 0.19058 1.17429 0.81423 0.72677 0.63348 0.90052 0.89004 0.87488 0.18061 0.14422 0.12581 1.17430 0.81428 0.72777 0.61661 0.89057 0.87689 0.89565 0.19799 0.13673 0.13745 1.17446 0.81423 0.74843 0.60070 0.82001 0.90353 0.84845 0.08623 0.15281 0.14606 1.17443 0.81407 0.75053 0.62354 0.78759 0.85177 0.94452 0.04563 0.14202 0.19765 1.17448 0.81406 0.77869 0.28975 0.77569 0.91904 0.83267 -0.06290 -0.02433 0.13207 1.17432 0.81418 0.74782 0.52077 0.92706 0.88404 0.82583 0.05768 0.16462 0.23092 1.17435 0.81413 0.74995 0.54534 0.90795 0.89354 0.82524 0.04599 0.19115 0.23360 1.17442 0.81412 0.75483 0.53403 0.90598 0.89388 0.79969 -0.00865 0.13754 0.21792 1.17443 0.81417 0.75739 0.51269 0.91824 0.88714 0.79428 0.05195 0.10340 0.18351 1.17439 0.81421 0.75243 0.52669 0.92952 0.87283 0.80941 0.14567 0.04160 0.19077 0.51751 0.23981 0.51059 0.24069 0.51446 0.26154 0.51218 0.25487 0.51419 0.26347 0.51564 0.28618 0.51672 0.26016 0.51393 0.27519 0.51251 0.24994 0.51653 0.23249 0.51213 0.23991 0.51619 0.26088 0.51607 0.25755 0.51581 0.25690 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 O 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 -0.274973 -0.280394 -0.064674 -0.464851 -0.468234 -0.294896 -0.331753 0.370781 -0.347256 -0.381239 -0.223775 -0.197202 -0.257521 0.242685 0.248720 0.224008 0.232956 0.222338 0.198186 0.223115 0.210886 0.237556 0.250974 0.247962 0.222934 0.226382 0.227285 0.00000 4.00536255e-01 3.30890462e-01 6.13910996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0181 0.8410 1.5604 2.0442 -67.5871 -76.5183 -79.0664 4.8693 3.2524 -5.0647 6.8035 -2.1277 -4.6758 4.8693 3.2524 -5.0647 -8.7875 -5.3228 -8.7328 -15.6385 20.7847 18.6837 3.2281 -3.3718 0.8189 3.4160 -3743.5033 -449.1552 -286.2792 19.4116 55.3993 1.9845 17.2884 41.0371 33.8963 -752.6670 -763.8060 -117.4789 -54.9886 21.5195 10.2167 0 -577.2373529 5.142E-9 2.882E-5 5.0582493,-1.5819225,-3.4763268,3.6201887,2.4181077,-3.7654729 C01 [X(C11H14O2)] 0.4005363 0.3308905 0.613911 @ -0.000044885 -0.000107443 -0.000085271 -0.000026755 0.000011460 0.000053319 -0.000001017 0.000068094 0.000024301 0.000005641 -0.000004254 -0.000015014 -0.000031183 -0.000049715 -0.000020328 0.000076288 0.000102374 0.000078881 -0.000011487 -0.000014335 -0.000031215 0.000047463 -0.000003773 -0.000014649 -0.000003452 0.000010233 -0.000002889 -0.000039735 -0.000001253 0.000008885 -0.000012932 0.000000181 -0.000012155 0.000026427 0.000014938 -0.000007951 0.000008104 -0.000017268 0.000020165 -0.000000456 0.000006277 -0.000000570 -0.000006345 0.000001624 0.000009152 -0.000012372 0.000013001 0.000009340 0.000013752 -0.000006036 0.000005106 0.000017475 -0.000000179 0.000005502 -0.000012902 -0.000010996 -0.000010047 -0.000007917 -0.000015898 -0.000021176 0.000005795 -0.000001289 -0.000009192 -0.000004673 0.000002274 -0.000004142 0.000005875 -0.000004406 -0.000004127 0.000006391 0.000008523 0.000012166 0.000005165 -0.000006937 -0.000007130 -0.000002503 0.000002639 0.000016965 0.000000238 0.000002162 0.000002075 164.11649999999997 AuxInfo=1/0/N:13,11,12,5,9,10,4,6,7,8,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s2;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000229655 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,12,5,9,10,4,6,7,8,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s2;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9347.inp" -scrdir="/scratch/" chk=000229655-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 000229655 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 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000169 0.000042 0.075750 0.022608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.214480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 753.8144046118 158 368 158 48 48 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 27 27 27 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,5,9,10,4,6,7,8,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s2;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696405 0.000000 1.491139 2.413724 0.000000 2.432929 3.082841 1.547752 0.000000 2.411914 4.190015 2.431191 1.552060 0.000000 1.486261 4.653671 2.417567 2.403164 1.541213 0.000000 2.419701 1.472235 1.534662 2.587945 3.285335 3.447133 0.000000 4.866817 1.405462 3.736386 4.387093 5.346864 5.845030 2.463349 0.000000 5.203044 2.495630 4.397934 5.178675 5.821414 6.185659 2.891567 1.417498 0.000000 6.068673 2.386167 4.788889 5.245926 6.380099 7.010537 3.735913 1.417589 2.459403 0.000000 6.606207 3.761563 5.804464 6.530159 7.164183 7.576102 4.305596 2.443114 1.414899 2.824003 0.000000 7.299019 3.688604 6.100453 6.579714 7.618379 8.254757 4.906093 2.444046 2.831772 1.408597 2.441218 0.000000 7.539411 4.234292 6.537464 7.141966 7.969575 8.511418 5.145161 2.831773 2.459001 2.454088 1.411799 1.417304 0.000000 2.117263 2.595772 1.104996 2.216635 3.347615 3.176574 2.164570 3.935473 4.772694 4.798006 6.130339 6.146300 6.723485 0.000000 3.346074 2.727154 2.205098 1.102714 2.234384 3.383940 2.682967 3.881207 4.775433 4.574227 6.029923 5.870014 6.504703 2.806664 0.000000 2.961056 3.794049 2.188869 1.104959 2.193240 2.818363 3.478861 5.155159 6.088205 5.850339 7.427822 7.231678 7.933539 2.390824 1.788378 0.000000 3.368354 5.111820 3.402903 2.224292 1.103163 2.213135 4.342038 6.271733 6.807517 7.202243 8.118150 8.445878 8.861631 4.191409 2.759311 2.459222 0.000000 2.857737 4.123062 2.856050 2.201256 1.105290 2.189369 3.184192 5.062257 5.330026 6.161256 6.599614 7.279747 7.479194 3.915638 2.482670 3.094175 1.789482 0.000000 2.126721 5.371695 2.997461 2.849915 2.199898 1.109387 4.283020 6.655716 7.119840 7.737217 8.526695 9.040743 9.399749 3.459865 3.917349 2.832445 2.457054 3.093308 0.000000 2.096561 5.331368 3.271391 3.375152 2.233107 1.103136 3.988491 6.384238 6.497309 7.645107 7.838832 8.803339 8.898165 4.091261 4.247252 3.893848 2.785864 2.459230 1.804265 0.000000 2.750189 2.129099 2.189730 2.768999 3.027593 3.408808 1.109512 2.771910 2.861043 4.091575 4.213559 5.121251 5.180783 3.092774 2.728481 3.828864 4.061508 2.565353 4.407265 3.743065 0.000000 2.576397 2.129949 2.170345 3.521945 4.075470 3.860252 1.107436 2.764104 2.849670 4.082945 4.200563 5.109816 5.167760 2.530034 3.762152 4.324544 5.168342 3.974268 4.668783 4.238667 1.805265 0.000000 4.622980 2.784299 4.106128 4.991063 5.386648 5.583214 2.582418 2.193544 1.094040 3.457232 2.174598 3.925725 3.444121 4.627905 4.769638 5.972526 6.416785 4.831183 6.571473 5.746438 2.362719 2.350543 0.000000 6.176601 2.564707 4.774652 5.068652 6.369232 7.061950 4.033892 2.167439 3.440733 1.094545 3.918309 2.190251 3.455098 4.627878 4.362103 5.488370 7.098452 6.308384 7.666155 7.821522 4.520842 4.513639 4.350059 0.000000 7.106845 4.658117 6.488817 7.262986 7.724877 8.050567 4.956514 3.433182 2.170856 3.920028 1.096038 3.437140 2.177373 6.889850 6.826603 8.218013 8.693224 7.068158 9.049366 8.174194 4.732743 4.719170 2.488975 5.014279 0.000000 8.225954 4.553322 6.955874 7.342719 8.463926 9.162412 5.866829 3.434468 3.927575 2.167850 3.436632 1.095818 2.183068 6.915443 6.574335 7.900926 9.233052 8.171651 9.898472 9.767628 6.122903 6.111103 5.021539 2.519602 4.346652 0.000000 8.600091 5.328976 7.626613 8.221309 9.017747 9.567923 6.217836 3.926749 3.450600 3.445992 2.180530 2.185480 1.094976 7.809920 7.559701 9.016870 9.898777 8.482942 10.473296 9.916219 6.208661 6.194780 4.345832 4.363308 2.512895 2.519687 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,5,9,10,4,6,7,8,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s2;s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4695238 0.3184216 0.3026377 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= 5671 NPrTT= 28756 LenC2= 5197 LenP2D= 17592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.81D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.042464510138 -577.102723638307 -0.060259128169 -577.218113754353 -0.115390116046 -577.225021725428 -0.006907971075 -577.236817856260 -0.011796130832 -577.237324386213 -0.000506529953 -577.237347689073 -0.000023302861 -577.237353749332 -0.000006060258 -577.237340746063 0.000013003269 -577.237340781031 -0.000000034968 -577.237340908964 -0.000000127933 -577.237340983550 -0.000000074586 -577.237340988620 -0.000000005069 -577.237340988727 -0.000000000107 -577.237340988741 -0.000000000015 -577.237340988741 0.000000000000 -577.237340989 16 5.743197767356e+02 -2.853016734856e+03 9.476452125200e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.42D+02 1.00D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 7.03D+01 1.79D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.71D-01 7.22D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 5.93D-05 7.50D-04. 47 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 8.00D-09 1.02D-05. 4 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 6.07D-13 6.90D-08. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 2.62D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.781 -2.579 116.038 -4.197 -6.101 76.040 266.067 -2.314 228.128 -15.104 -17.555 121.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT989.100S Fri Jan 5 06:56:57 2018 -18.78926 -18.75806 -9.96238 -9.95077 -9.94981 -9.94188 -9.90674 -9.90642 -9.90565 -9.90426 -9.90316 -9.90070 -9.89900 -0.96562 -0.92921 -0.77116 -0.71813 -0.70235 -0.67532 -0.66227 -0.61466 -0.55064 -0.54281 -0.53145 -0.51296 -0.48049 -0.45325 -0.43837 -0.43313 -0.41098 -0.40518 -0.39288 -0.38057 -0.37234 -0.37083 -0.35298 -0.33732 -0.32171 -0.31665 -0.31252 -0.30621 -0.29697 -0.27698 -0.27271 -0.26754 -0.22490 -0.20132 -0.19159 -0.03624 -0.02380 0.03575 0.07356 0.08315 0.09037 0.10512 0.10703 0.10825 0.11190 0.12426 0.13132 0.13523 0.14159 0.14429 0.15927 0.16238 0.17160 0.17997 0.19019 0.21193 0.21400 0.21622 0.22173 0.22744 0.23029 0.25332 0.26322 0.26621 0.27460 0.27783 0.28377 0.30414 0.31045 0.31860 0.33678 0.34152 0.34492 0.35829 0.36620 0.36814 0.36944 0.38710 0.38998 0.40186 0.40315 0.40864 0.42146 0.43025 0.43385 0.43704 0.45385 0.46158 0.47205 0.47926 0.49013 0.51190 0.52837 0.54864 0.60444 0.62062 0.63824 0.65075 0.66038 0.71480 0.79094 0.83513 0.84303 0.87202 0.88586 0.89619 0.91105 0.92297 0.93507 0.94269 0.96603 0.97973 0.99915 1.00633 1.03937 1.05359 1.08326 1.10163 1.12450 1.13453 1.13802 1.17363 1.18289 1.20649 1.25032 1.29201 1.32719 1.34810 1.36676 1.49120 1.75481 1.80346 22.27962 22.45224 22.51972 22.53184 22.55574 22.58973 22.62660 22.63346 22.65615 22.67356 22.77183 41.54308 41.56782 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 O 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 -0.274840 -0.280417 -0.064703 -0.464635 -0.468424 -0.295035 -0.331815 0.370868 -0.347278 -0.381202 -0.223802 -0.197170 -0.257535 0.242666 0.248675 0.223981 0.232992 0.222389 0.198205 0.223138 0.210886 0.237571 0.250948 0.247948 0.222928 0.226372 0.227286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.274840 -0.280417 0.177963 0.008021 -0.013043 0.126309 0.116641 0.370868 -0.096329 -0.133254 -0.000873 0.029203 -0.030249 0.00000 3.87305547e-01 9.98288846e-02 6.97752186e-01 1.69781239e+02 -2.57908724e+00 1.16038339e+02 -4.19691069e+00 -6.10123293e+00 7.60398318e+01 -15.0710 -4.6074 -2.3841 0.0007 0.0008 0.0010 33.0794 44.7105 63.5736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8415 44.5975 63.5092 94.9943 137.5755 215.9355 231.5658 241.9516 283.1752 406.5489 414.4830 472.0025 503.8119 565.5768 589.4038 610.2227 680.8204 692.9623 758.9727 780.1982 822.4139 828.8001 845.3855 872.2562 889.1316 894.7332 915.9376 960.8701 971.9900 981.3853 985.6278 994.8349 1005.3595 1022.2927 1028.0246 1082.1184 1088.3364 1130.7234 1144.1677 1166.3935 1172.1847 1179.8334 1200.8167 1217.7336 1229.8118 1259.2257 1299.9049 1311.6724 1313.8281 1331.1258 1343.5314 1373.1021 1390.8173 1443.4270 1465.6676 1467.5251 1475.8568 1483.0113 1491.3500 1591.5106 1611.7836 2963.8270 2970.8409 3011.8728 3013.9026 3027.8712 3043.6007 3068.1072 3080.6945 3094.8045 3127.3698 3135.8427 3154.1700 3162.1102 3171.8250 4.0237 3.7704 3.0680 5.2020 3.3932 2.2539 5.2207 2.6355 5.0100 2.3885 2.6911 4.4072 2.8552 5.0864 2.1449 6.4342 4.7062 2.0988 1.6529 6.0147 1.3560 1.9041 2.4083 2.6358 1.5508 1.5952 2.5557 1.3630 5.8948 1.3080 5.2368 1.7532 1.9713 2.0604 3.5718 1.5206 1.4311 1.5434 1.2446 1.1134 1.4758 1.2755 1.2717 2.8257 1.4806 1.2530 1.3951 1.2607 1.3288 1.3093 1.3416 1.7799 4.2474 2.3521 1.1661 1.1372 1.2858 1.4791 1.0957 6.4471 6.2704 1.0572 1.0666 1.0622 1.0687 1.0881 1.0996 1.0979 1.1018 1.1052 1.0847 1.0889 1.0923 1.0956 1.1008 0.0026 0.0044 0.0073 0.0277 0.0378 0.0619 0.1649 0.0909 0.2367 0.2326 0.2724 0.5785 0.4270 0.9586 0.4390 1.4116 1.2852 0.5938 0.5610 2.1571 0.5404 0.7706 1.0141 1.1816 0.7223 0.7524 1.2633 0.7414 3.2813 0.7422 2.9974 1.0223 1.1739 1.2687 2.2240 1.0491 0.9987 1.1626 0.9600 0.8925 1.1947 1.0461 1.0804 2.4687 1.3193 1.1706 1.3889 1.2779 1.3514 1.3668 1.4268 1.9772 4.8407 2.8874 1.4759 1.4430 1.6501 1.9167 1.4358 9.6213 9.5975 5.4714 5.5465 5.6770 5.7196 5.8775 6.0015 6.0893 6.1611 6.2366 6.2504 6.3089 6.4028 6.4542 6.5249 0.8770 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