Gaussian 09 GINC-KIMIK2030 CBGUSER 000141830 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:10,11,7,8,3,9,4,5,1,2,6/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,6.3,11.3/rA:25CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s4;s5s7;s6;s9;s9;s1;s2;s3;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26589.inp" -scrdir="/scratch/" chk=000141830.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000141830 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 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 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 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 (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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 10 11 11 11 2 3 4 12 3 5 13 14 15 6 7 16 6 8 17 9 8 18 19 10 11 20 21 22 23 24 25 1.5224 1.5095 1.5481 1.0809 1.5093 1.5482 1.0807 1.0846 1.0824 1.5141 1.5311 1.0888 1.514 1.531 1.0888 1.3309 1.3514 1.078 1.078 1.5055 1.5055 1.0951 1.0951 1.0924 1.095 1.0951 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 14 1 1 1 6 6 7 2 2 2 6 6 8 4 4 5 4 4 8 5 5 7 6 6 10 9 9 9 20 20 21 9 9 9 23 23 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 12 4 12 12 5 13 5 13 13 14 15 14 15 15 6 7 16 7 16 16 6 8 17 8 17 17 5 9 9 8 18 18 7 19 19 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 103.1376 119.1507 124.2861 119.3747 114.9788 103.1233 119.1501 124.2733 119.3784 114.988 117.3114 119.4533 117.3202 119.4634 113.1814 101.9781 107.1943 115.1292 98.1208 117.5273 114.8024 101.9856 107.1916 115.1327 98.1264 117.5325 114.7853 94.624 132.698 132.6777 106.592 126.4304 126.8763 106.5915 126.4366 126.8707 122.2581 122.2449 115.497 109.9604 109.979 113.4913 108.334 107.4012 107.5069 109.9839 109.9643 113.4941 108.3271 107.4845 107.4181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 12 12 4 4 12 12 2 2 2 3 3 3 12 12 12 5 5 13 13 1 1 1 3 3 3 13 13 13 1 1 7 7 16 16 1 1 6 6 16 16 2 2 8 8 17 17 2 2 6 6 17 17 4 4 5 5 4 4 18 18 6 6 6 11 11 11 6 6 6 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 5 13 5 13 14 15 14 15 6 7 16 6 7 16 6 7 16 14 15 14 15 6 8 17 6 8 17 6 8 17 5 9 5 9 5 9 8 18 8 18 8 18 4 9 4 9 4 9 7 19 7 19 7 19 10 11 10 11 5 19 5 19 20 21 22 20 21 22 23 24 25 23 24 25 -0.0082 128.7982 -128.8153 -0.0089 -167.0071 -23.8394 -1.0115 142.1562 34.8101 -67.7117 163.2258 -27.3012 -129.823 101.1145 166.1515 63.6297 -65.4327 167.0249 23.8266 1.0278 -142.1705 -34.7986 67.7313 -163.229 27.3177 129.8476 -101.1127 -166.1341 -63.6043 65.4355 -55.0692 125.1415 54.5354 -125.2539 178.0535 -1.7357 70.0988 -106.4308 -35.1852 148.2852 -160.6519 22.8185 55.0673 -125.1434 -54.5377 125.2516 -178.0414 1.748 -70.1086 106.4232 35.1848 -148.2834 160.653 -22.8152 179.9998 0.0229 0.2855 -179.6914 0.0015 -176.5107 176.5109 -0.0013 120.9009 -119.8815 0.5841 -59.1207 60.0969 -179.4375 120.0699 -120.7155 -0.3725 -59.9084 59.3061 179.6492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4371 LenP2D= 15697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.19D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00597 0.00693 0.00961 0.00981 0.00995 0.01365 0.01466 0.01638 0.01655 0.02247 0.02961 0.03003 0.03020 0.03835 0.04332 0.04891 0.05217 0.05543 0.06796 0.06968 0.07014 0.07261 0.07271 0.08432 0.08491 0.10617 0.11638 0.12704 0.13156 0.14653 0.15789 0.15899 0.15981 0.16000 0.16000 0.16000 0.16046 0.16091 0.18242 0.19211 0.19982 0.24808 0.24955 0.24997 0.25100 0.25735 0.26337 0.27267 0.29400 0.29794 0.30929 0.31808 0.31966 0.34203 0.34229 0.34231 0.34270 0.34539 0.34689 0.34953 0.35084 0.35420 0.35841 0.35900 0.36118 0.36237 0.36448 0.50861 0.61009 RFO step: Lambda=-9.37944957D-07. 1 2 3 0.00209192 0.00000410 0.00000000 0.00001331 0.00001275 0.00001275 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 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 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 2.90868 2.91518 2.96614 2.06675 2.91517 2.96608 2.06674 2.07058 2.06836 2.91426 2.92329 2.07653 2.91429 2.92326 2.07654 2.56289 2.58358 2.06566 2.06566 2.87414 2.87413 2.09496 2.09508 2.08282 2.09507 2.09496 2.08282 1.81238 2.12292 2.06886 2.08928 2.06272 1.81241 2.12291 2.06887 2.08931 2.06268 2.03883 2.07774 2.03882 2.07773 1.99950 1.76165 1.82594 2.01430 1.71787 2.06546 2.03302 1.76165 1.82597 2.01432 1.71789 2.06544 2.03299 1.67374 2.30450 2.30445 1.87380 2.17830 2.22883 1.87376 2.17833 2.22883 2.14067 2.14069 2.00173 1.93382 1.93242 1.96445 1.85935 1.88525 1.88452 1.93243 1.93379 1.96444 1.85938 1.88453 1.88525 0.00000 2.37908 -2.37912 -0.00004 -2.84516 -0.32418 -0.08197 2.43901 0.59792 -1.17898 2.84653 -0.50513 -2.28203 1.74347 3.00908 1.23218 -1.02550 2.84510 0.32417 0.08194 -2.43899 -0.59790 1.17902 -2.84649 0.50517 2.28209 -1.74342 -3.00905 -1.23213 1.02555 -0.95451 2.21857 0.90893 -2.20118 3.11340 0.00330 1.22325 -1.85080 -0.58664 2.62249 -2.81349 0.39565 0.95451 -2.21857 -0.90896 2.20115 -3.11339 -0.00329 -1.22322 1.85078 0.58668 -2.62250 2.81349 -0.39569 3.11237 -0.01318 0.01295 -3.11260 -0.00003 -3.07148 3.07147 0.00002 2.14469 -2.07939 0.03168 -1.01177 1.04734 -3.12478 2.08069 -2.14337 -0.03040 -1.04604 1.01309 3.12606 -0.00010 -0.00018 -0.00003 0.00002 -0.00019 -0.00003 0.00002 -0.00008 0.00002 -0.00007 0.00003 0.00001 -0.00007 0.00003 0.00001 0.00006 0.00018 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00006 0.00005 0.00009 -0.00014 0.00002 0.00006 0.00005 0.00009 -0.00014 -0.00002 -0.00008 -0.00002 -0.00008 0.00011 -0.00008 0.00001 0.00000 0.00004 0.00004 -0.00002 -0.00008 0.00001 0.00000 0.00004 0.00004 -0.00002 0.00007 -0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00012 0.00012 0.00000 -0.00001 0.00005 -0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00005 0.00005 -0.00002 -0.00003 0.00005 0.00000 0.00004 -0.00001 0.00001 -0.00004 0.00002 0.00003 -0.00005 -0.00005 0.00002 0.00003 -0.00004 -0.00002 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00084 -0.00002 -0.00036 -0.00023 -0.00002 -0.00037 -0.00023 -0.00043 -0.00009 -0.00067 -0.00035 -0.00001 -0.00068 -0.00035 -0.00001 0.00001 0.00027 -0.00025 -0.00025 -0.00013 -0.00012 -0.00022 -0.00017 -0.00031 -0.00017 -0.00022 -0.00031 0.00005 -0.00012 0.00030 0.00074 -0.00094 0.00006 -0.00013 0.00031 0.00073 -0.00095 -0.00022 -0.00039 -0.00022 -0.00039 0.00085 -0.00010 -0.00029 -0.00050 0.00026 0.00069 -0.00004 -0.00011 -0.00029 -0.00050 0.00026 0.00069 -0.00004 0.00016 -0.00010 -0.00010 -0.00014 -0.00006 0.00021 -0.00014 -0.00006 0.00021 0.00001 0.00001 -0.00001 0.00004 0.00001 0.00012 0.00022 -0.00020 -0.00019 0.00003 0.00002 0.00012 0.00022 -0.00019 -0.00020 0.00001 -0.00135 0.00137 0.00001 -0.00032 0.00039 0.00013 0.00083 -0.00007 -0.00024 0.00042 -0.00026 -0.00044 0.00022 -0.00098 -0.00115 -0.00049 0.00031 -0.00040 -0.00013 -0.00084 0.00006 0.00023 -0.00042 0.00026 0.00043 -0.00023 0.00097 0.00114 0.00048 0.00003 0.00144 -0.00023 0.00118 0.00031 0.00173 0.00011 -0.00020 0.00021 -0.00011 -0.00083 -0.00114 -0.00002 -0.00143 0.00023 -0.00118 -0.00032 -0.00173 -0.00011 0.00020 -0.00021 0.00010 0.00083 0.00114 -0.00074 -0.00111 0.00115 0.00078 0.00000 -0.00030 0.00031 0.00000 0.00080 0.00111 0.00095 0.00114 0.00144 0.00128 -0.00122 -0.00092 -0.00108 -0.00156 -0.00125 -0.00142 -0.00003 -0.00033 0.00073 0.00026 -0.00034 0.00073 0.00026 0.00012 0.00007 0.00006 0.00041 0.00001 0.00006 0.00040 0.00001 0.00009 0.00011 0.00013 0.00013 0.00001 0.00000 0.00003 0.00012 0.00032 0.00012 0.00004 0.00032 -0.00002 0.00045 0.00022 0.00049 -0.00070 -0.00001 0.00044 0.00022 0.00048 -0.00069 0.00000 -0.00068 -0.00001 -0.00067 0.00078 -0.00026 0.00011 -0.00002 0.00020 -0.00009 0.00007 -0.00027 0.00013 -0.00002 0.00019 -0.00009 0.00006 0.00006 -0.00006 -0.00006 -0.00002 0.00012 -0.00010 -0.00003 0.00012 -0.00010 -0.00001 -0.00001 0.00000 -0.00014 0.00008 -0.00005 0.00009 0.00010 -0.00007 0.00005 -0.00012 -0.00005 0.00009 -0.00007 0.00010 -0.00001 -0.00065 0.00066 0.00001 -0.00015 0.00030 -0.00029 0.00015 0.00017 0.00001 -0.00015 0.00025 0.00009 -0.00007 0.00014 -0.00002 -0.00019 0.00013 -0.00032 0.00028 -0.00017 -0.00016 -0.00001 0.00017 -0.00023 -0.00008 0.00009 -0.00013 0.00002 0.00020 -0.00040 0.00124 -0.00029 0.00136 -0.00011 0.00154 0.00001 0.00005 0.00021 0.00025 0.00013 0.00017 0.00040 -0.00125 0.00027 -0.00138 0.00009 -0.00155 0.00006 -0.00003 -0.00014 -0.00023 -0.00007 -0.00016 -0.00162 -0.00058 0.00059 0.00163 -0.00004 0.00004 -0.00007 0.00001 0.00251 0.00259 0.00252 0.00155 0.00163 0.00156 -0.00290 -0.00282 -0.00281 -0.00194 -0.00186 -0.00185 -0.00086 -0.00037 0.00036 0.00003 -0.00037 0.00036 0.00003 -0.00031 -0.00003 -0.00060 0.00006 0.00000 -0.00061 0.00005 0.00000 0.00011 0.00037 -0.00012 -0.00012 -0.00012 -0.00012 -0.00019 -0.00004 0.00001 -0.00005 -0.00018 0.00001 0.00003 0.00035 0.00053 0.00124 -0.00157 0.00005 0.00033 0.00054 0.00122 -0.00156 -0.00021 -0.00108 -0.00022 -0.00107 0.00164 -0.00037 -0.00017 -0.00052 0.00046 0.00061 0.00002 -0.00038 -0.00015 -0.00052 0.00045 0.00061 0.00002 0.00022 -0.00016 -0.00016 -0.00016 0.00006 0.00011 -0.00016 0.00006 0.00011 0.00000 0.00000 -0.00001 -0.00010 0.00009 0.00007 0.00032 -0.00010 -0.00027 0.00009 -0.00010 0.00007 0.00031 -0.00026 -0.00010 0.00000 -0.00203 0.00204 0.00002 -0.00045 0.00070 -0.00020 0.00095 0.00011 -0.00022 0.00027 -0.00002 -0.00035 0.00015 -0.00087 -0.00119 -0.00070 0.00042 -0.00074 0.00019 -0.00097 -0.00011 0.00022 -0.00026 0.00003 0.00035 -0.00013 0.00086 0.00118 0.00070 -0.00038 0.00268 -0.00053 0.00253 0.00021 0.00327 0.00012 -0.00015 0.00041 0.00014 -0.00070 -0.00097 0.00038 -0.00269 0.00051 -0.00255 -0.00022 -0.00329 -0.00005 0.00017 -0.00035 -0.00013 0.00076 0.00098 -0.00236 -0.00169 0.00173 0.00241 -0.00004 -0.00027 0.00024 0.00001 0.00331 0.00370 0.00347 0.00269 0.00307 0.00285 -0.00412 -0.00374 -0.00389 -0.00349 -0.00312 -0.00327 2.90782 2.91481 2.96650 2.06678 2.91480 2.96644 2.06678 2.07027 2.06833 2.91366 2.92334 2.07653 2.91368 2.92331 2.07653 2.56299 2.58396 2.06554 2.06554 2.87402 2.87401 2.09477 2.09504 2.08283 2.09502 2.09478 2.08283 1.81241 2.12327 2.06939 2.09053 2.06114 1.81246 2.12325 2.06941 2.09053 2.06111 2.03862 2.07667 2.03860 2.07666 2.00114 1.76128 1.82577 2.01378 1.71833 2.06607 2.03304 1.76127 1.82581 2.01380 1.71834 2.06605 2.03301 1.67396 2.30433 2.30429 1.87364 2.17836 2.22895 1.87360 2.17840 2.22894 2.14066 2.14069 2.00172 1.93372 1.93251 1.96452 1.85966 1.88515 1.88426 1.93252 1.93369 1.96451 1.85969 1.88427 1.88515 0.00000 2.37705 -2.37708 -0.00002 -2.84561 -0.32347 -0.08218 2.43996 0.59802 -1.17920 2.84680 -0.50515 -2.28238 1.74362 3.00821 1.23099 -1.02620 2.84552 0.32343 0.08213 -2.43997 -0.59801 1.17923 -2.84676 0.50520 2.28244 -1.74355 -3.00819 -1.23095 1.02625 -0.95489 2.22125 0.90840 -2.19864 3.11361 0.00657 1.22337 -1.85095 -0.58623 2.62264 -2.81419 0.39468 0.95488 -2.22126 -0.90845 2.19859 -3.11362 -0.00657 -1.22328 1.85095 0.58633 -2.62263 2.81425 -0.39470 3.11001 -0.01487 0.01468 -3.11019 -0.00006 -3.07175 3.07171 0.00003 2.14800 -2.07569 0.03515 -1.00908 1.05041 -3.12193 2.07657 -2.14710 -0.03429 -1.04953 1.00998 3.12280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000048 0.008149 0.002092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.765434e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 10 11 11 11 2 3 4 12 3 5 13 14 15 6 7 16 6 8 17 9 8 18 19 10 11 20 21 22 23 24 25 1.5392 1.5426 1.5696 1.0937 1.5426 1.5696 1.0937 1.0957 1.0945 1.5422 1.5469 1.0989 1.5422 1.5469 1.0989 1.3562 1.3672 1.0931 1.0931 1.5209 1.5209 1.1086 1.1087 1.1022 1.1087 1.1086 1.1022 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 1 1 3 3 5 1 1 2 2 14 1 1 1 6 6 7 2 2 2 6 6 8 4 4 5 4 4 8 5 5 7 6 6 10 9 9 9 20 20 21 9 9 9 23 23 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 12 4 12 12 5 13 5 13 13 14 15 14 15 15 6 7 16 7 16 16 6 8 17 8 17 17 5 9 9 8 18 18 7 19 19 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 103.8419 121.6344 118.5369 119.7072 118.1849 103.8436 121.6339 118.5374 119.7086 118.1827 116.8164 119.0459 116.8157 119.0449 114.5629 100.9349 104.6187 115.4111 98.427 118.3423 116.4833 100.935 104.6202 115.412 98.4279 118.3408 116.4816 95.8985 132.038 132.0353 107.3606 124.8072 127.7027 107.3586 124.8093 127.7024 122.6512 122.6523 114.6908 110.7997 110.7193 112.5547 106.5328 108.017 107.9751 110.7201 110.7978 112.554 106.5344 107.9758 108.0167 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 12 12 4 4 12 12 2 2 2 3 3 3 12 12 12 5 5 13 13 1 1 1 3 3 3 13 13 13 1 1 7 7 16 16 1 1 6 6 16 16 2 2 8 8 17 17 2 2 6 6 17 17 4 4 5 5 4 4 18 18 6 6 6 11 11 11 6 6 6 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 5 13 5 13 14 15 14 15 6 7 16 6 7 16 6 7 16 14 15 14 15 6 8 17 6 8 17 6 8 17 5 9 5 9 5 9 8 18 8 18 8 18 4 9 4 9 4 9 7 19 7 19 7 19 10 11 10 11 5 19 5 19 20 21 22 20 21 22 23 24 25 23 24 -0.0002 136.3113 -136.3136 -0.0021 -163.0154 -18.5739 -4.6968 139.7447 34.2581 -67.5506 163.0939 -28.942 -130.7507 99.8937 172.4074 70.5987 -58.7569 163.0123 18.5735 4.6946 -139.7441 -34.2574 67.5527 -163.092 28.944 130.754 -99.8907 -172.4057 -70.5956 58.7597 -54.6893 127.1148 52.0777 -126.1182 178.3848 0.1889 70.0869 -106.0432 -33.612 150.2579 -161.2011 22.6688 54.6893 -127.1147 -52.0795 126.1165 -178.3844 -0.1884 -70.0856 106.0421 33.6141 -150.2583 161.201 -22.6713 178.3256 -0.7551 0.742 -178.3387 -0.0014 -175.9827 175.9823 0.001 122.8818 -119.1401 1.8153 -57.97 60.008 -179.0365 119.2147 -122.8058 -1.7416 -59.9334 58.046 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 132.1177 AuxInfo=1/0/N:10,11,7,8,3,9,4,5,1,2,6/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,6.3,11.3/rA:25CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s4;s5s7;s6;s9;s9;s1;s2;s3;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.522406 0.000000 1.509451 1.509287 0.000000 1.548136 2.405377 2.703326 0.000000 2.405230 1.548249 2.703122 2.225808 0.000000 2.379507 2.379680 2.797295 1.514067 1.514011 0.000000 2.478411 2.863557 3.762982 1.531129 2.313436 2.300370 0.000000 2.863516 2.478385 3.762864 2.313520 1.531036 2.300355 1.351405 0.000000 3.528674 3.528753 3.640954 2.607039 2.606786 1.330896 3.449335 3.449220 0.000000 4.670741 4.235551 4.455897 3.960446 3.164774 2.485255 4.577061 4.184176 1.505462 0.000000 4.237511 4.672683 4.459782 3.164971 3.960230 2.485157 4.182320 4.575167 1.505528 2.546437 0.000000 1.080855 2.255890 2.246608 2.231187 3.272751 3.368715 2.804300 3.368183 4.543568 5.732488 5.130447 0.000000 2.255761 1.080704 2.246377 3.272644 2.231280 3.368732 3.367972 2.804144 4.543499 5.128657 5.734009 2.575309 0.000000 2.226451 2.226403 1.084585 3.640990 3.640955 3.878392 4.618557 4.618506 4.703586 5.450961 5.455194 2.537416 2.537389 0.000000 2.248719 2.248681 1.082386 2.968022 2.967816 2.673684 4.228166 4.228047 3.123913 3.827917 3.832784 3.129208 3.129102 1.808899 0.000000 2.239150 3.394311 3.344447 1.088788 3.270892 2.236433 2.220013 3.271776 2.919974 4.408095 2.923497 2.685938 4.268647 4.200825 3.452515 0.000000 3.394222 2.239291 3.344276 3.270917 1.088785 2.236440 3.271581 2.219724 2.919663 2.923297 4.407794 4.268798 2.686147 4.200907 3.452370 4.274115 0.000000 3.252175 3.821455 4.665764 2.338129 3.369585 3.301497 1.078014 2.176435 4.342502 5.511435 4.859475 3.279515 4.191154 5.436162 5.183452 2.656203 4.284785 0.000000 3.821415 3.252112 4.665589 3.369623 2.338077 3.301464 2.176355 1.077982 4.342316 4.861946 5.508925 4.191387 3.279379 5.436094 5.183275 4.284952 2.655895 2.645110 0.000000 5.115031 4.710693 4.623394 4.597215 3.914452 3.197246 5.438458 5.103751 2.142732 1.095116 2.803213 6.192026 5.623072 5.519345 3.796836 4.952368 3.656222 6.397854 5.833191 0.000000 5.521832 5.145650 5.473181 4.592661 3.901599 3.191901 5.011070 4.641862 2.142977 1.095131 2.810827 6.549540 6.008829 6.495159 4.878731 4.940434 3.624447 5.830456 5.197922 1.775691 0.000000 4.659281 3.883805 4.355528 4.159348 2.758987 2.654147 4.564483 3.866823 2.184218 1.092393 3.503690 5.704888 4.619233 5.295687 3.881585 4.832097 2.178578 5.551765 4.394179 1.762990 1.764195 0.000000 5.149349 5.523714 5.476876 3.905074 4.592199 3.192858 4.643205 5.010430 2.143036 2.809467 1.095049 6.013087 6.550880 6.499180 4.882541 3.629769 4.938391 5.199546 5.828714 3.165542 2.630229 3.815581 0.000000 4.709414 5.115905 4.624977 3.911410 4.597330 3.196197 5.100309 5.436595 2.142825 2.804668 1.095097 5.621126 6.192861 5.521204 3.799696 3.651383 4.953914 5.828726 6.396063 2.616531 3.170026 3.807464 1.775532 0.000000 3.888704 4.663534 4.364387 2.759113 4.159168 2.653992 3.862090 4.560330 2.184297 3.503695 1.092375 4.623620 5.708390 5.305454 3.892311 2.178538 4.831801 4.387673 5.546373 3.807265 3.815676 4.352184 1.763863 1.763151 0.000000 1.7406411 0.9812551 0.9134290 -9.89140 -9.88978 -9.88923 -9.88518 -9.87713 -9.87710 -0.83352 -0.74874 -0.71669 -0.64508 -0.62719 -0.61654 -0.56661 -0.51507 -0.50196 -0.47442 -0.45784 -0.44168 -0.42765 -0.39825 -0.37853 -0.36994 -0.36514 -0.33663 -0.33412 -0.32499 -0.32436 -0.31229 -0.30590 -0.29859 -0.27956 -0.23914 -0.22249 -0.21631 -0.18556 -0.01999 0.01383 0.08914 0.10326 0.10566 0.10736 0.11614 0.12321 0.12703 0.13379 0.13392 0.14418 0.15540 0.15663 0.16665 0.18106 0.18299 0.19376 0.20387 0.20985 0.21522 0.22483 0.22959 0.23753 0.25415 0.25531 0.26835 0.27521 0.29415 0.29611 0.29833 0.30630 0.31097 0.33746 0.34189 0.35300 0.36498 0.37082 0.38212 0.38325 0.39601 0.40861 0.42788 0.43810 0.44936 0.45121 0.46219 0.49836 0.50027 0.52803 0.53259 0.56032 0.57215 0.58400 0.59556 0.59799 0.60851 0.62464 0.68171 0.70725 0.71218 0.75181 0.79192 0.87459 0.92113 0.92137 0.95804 0.99841 1.00700 1.05156 1.06050 1.08856 1.10456 1.11483 1.14270 1.14631 1.16986 1.18153 1.18288 1.23182 1.24348 1.26440 1.27945 1.31154 1.34925 1.43344 1.49966 22.38590 22.48474 22.53951 22.62500 22.62512 22.64385 22.66649 22.67987 22.68622 22.72713 22.83529 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 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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 H 1S 2S 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 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 1 C 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 H 1S|2S|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 1.17425 0.81420 0.73257 0.51726 0.91396 0.87390 0.85943 0.19586 0.06873 0.06737 1.17425 0.81420 0.73259 0.51722 0.91402 0.87441 0.85893 0.19585 0.06924 0.06688 1.17419 0.81431 0.73422 0.59986 0.95911 0.86104 0.87998 0.24765 0.10602 0.16573 1.17428 0.81400 0.72665 0.63442 0.86609 0.85271 0.92879 0.12863 0.05443 0.21015 1.17428 0.81400 0.72665 0.63438 0.86609 0.85273 0.92879 0.12860 0.05461 0.21002 1.17441 0.81378 0.74983 0.38257 0.93448 0.80228 0.84827 -0.14192 0.22454 -0.11749 1.17446 0.81409 0.75681 0.49361 0.78704 0.86796 0.93004 0.22702 0.12611 0.05364 1.17446 0.81409 0.75680 0.49358 0.78712 0.86765 0.93036 0.22702 0.12547 0.05430 1.17435 0.81392 0.74069 0.45118 0.91987 0.79470 0.87778 0.00480 0.22285 -0.11935 1.17418 0.81426 0.72643 0.70461 0.92119 0.92390 0.89878 0.23538 0.21323 0.17795 1.17418 0.81426 0.72644 0.70459 0.92114 0.92401 0.89874 0.23526 0.21340 0.17794 0.52246 0.22895 0.52252 0.22880 0.51675 0.23685 0.51649 0.24443 0.52412 0.21784 0.52412 0.21787 0.52034 0.23135 0.52035 0.23131 0.51357 0.26563 0.51336 0.26421 0.51701 0.24868 0.51338 0.26419 0.51359 0.26556 0.51702 0.24871 0.0174 0.0116 -0.0001 0.0210 -63.3479 -66.2650 -64.5485 0.9413 0.0025 -0.0077 1.3725 -1.5445 0.1720 0.9413 0.0025 -0.0077 -11.6698 -4.6075 -0.0680 -9.9390 1.2742 0.0043 -6.0399 -8.9530 0.0378 -0.0101 -1172.5123 -524.3833 -436.6176 -21.6677 -0.0778 9.2697 0.1659 0.0618 0.0289 -267.5518 -273.3730 -165.7815 0.1214 -0.0162 7.7206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:10,11,7,8,3,9,4,5,1,2,6/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,6.3,11.3/rA:25CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s4;s5s7;s6;s9;s9;s1;s2;s3;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.539205 0.000000 1.542647 1.542642 0.000000 1.569613 2.447211 2.675244 0.000000 2.447214 1.569581 2.675220 2.290282 0.000000 2.400061 2.400050 2.700591 1.542163 1.542178 0.000000 2.466238 2.861207 3.741581 1.546937 2.350340 2.338910 0.000000 2.861260 2.466224 3.741590 2.350384 1.546921 2.338926 1.367173 0.000000 3.579784 3.579761 3.547700 2.649275 2.649261 1.356222 3.512801 3.512794 0.000000 4.743988 4.308500 4.389105 4.023010 3.212303 2.525534 4.652585 4.259694 1.520928 0.000000 4.308499 4.743930 4.388995 3.212374 4.023020 2.525543 4.259859 4.652703 1.520923 2.561051 0.000000 1.093675 2.308927 2.290870 2.298133 3.381432 3.431319 2.888730 3.466663 4.616423 5.828958 5.205419 0.000000 2.308921 1.093673 2.290879 3.381417 2.298078 3.431297 3.466571 2.888668 4.616387 5.205392 5.828898 2.686456 0.000000 2.259514 2.259501 1.095701 3.633600 3.633561 3.796046 4.636252 4.636255 4.601048 5.362356 5.362238 2.580305 2.580309 0.000000 2.284138 2.284122 1.094527 2.879227 2.879197 2.483885 4.142317 4.142318 2.916361 3.660030 3.659876 3.170021 3.170017 1.842717 0.000000 2.269669 3.444174 3.316908 1.098853 3.345626 2.279196 2.261979 3.328296 2.972260 4.477142 2.979717 2.731985 4.379112 4.181224 3.366576 0.000000 3.444179 2.269653 3.316876 3.345619 1.098855 2.279195 3.328250 2.261947 2.972204 2.979581 4.477094 4.379129 2.731953 4.181169 3.366520 4.360036 0.000000 3.233490 3.823289 4.656934 2.349114 3.422212 3.354920 1.093101 2.211775 4.423090 5.607046 4.951278 3.348638 4.298539 5.469062 5.112121 2.687799 4.360546 0.000000 3.823340 3.233489 4.656945 3.422253 2.349121 3.354945 2.211772 1.093101 4.423086 4.951083 5.607180 4.298630 3.348582 5.469060 5.112121 4.360587 2.687795 2.704173 0.000000 5.232066 4.829552 4.599427 4.691629 3.998172 3.265866 5.541047 5.206339 2.177087 1.108605 2.822518 6.312252 5.725032 5.452435 3.691046 5.046789 3.741394 6.516054 5.945080 0.000000 5.601739 5.223200 5.417699 4.660580 3.952738 3.244657 5.095071 4.724423 2.176119 1.108668 2.836730 6.662155 6.101834 6.423226 4.718856 5.018161 3.684420 5.937789 5.297039 1.776978 0.000000 4.713510 3.935579 4.282650 4.213852 2.783006 2.678490 4.627207 3.928709 2.194083 1.102182 3.522740 5.793763 4.671642 5.206199 3.720016 4.894360 2.212620 5.637434 4.467667 1.788761 1.788338 0.000000 5.223742 5.602062 5.417798 3.953537 4.660996 3.245085 4.725504 5.095915 2.176122 2.836171 1.108665 6.102502 6.662489 6.423269 4.718708 3.685363 5.018329 5.298300 5.938664 3.186764 2.661529 3.851218 0.000000 4.828622 5.231266 4.598356 3.997531 4.691216 3.265449 5.205993 5.540782 2.177059 2.823058 1.108605 5.724050 6.311453 5.451274 3.689959 3.740763 5.046500 5.944781 6.515897 2.631391 3.188564 3.834355 1.776994 0.000000 3.935906 4.713741 4.283154 2.783052 4.213855 2.678476 3.928533 4.627040 2.194067 3.522742 1.102181 4.671988 5.793977 5.206799 3.720606 2.212717 4.894317 4.467399 5.637205 3.834290 3.851318 4.371214 1.788341 1.788757 0.000000 1.7280043 0.9556576 0.8998855 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= 137 137 137 138 138 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4359 LenP2D= 15662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.36D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.626942359763 -426.703234087077 -0.076291727314 -426.851786770645 -0.148552683568 -426.850234137079 0.001552633566 -426.856573344228 -0.006339207149 -426.856924761956 -0.000351417727 -426.856930519910 -0.000005757955 -426.856720740504 0.000209779407 -426.856721176247 -0.000000435744 -426.856721178898 -0.000000002650 -426.856721245522 -0.000000066625 -426.856721254416 -0.000000008893 -426.856721254719 -0.000000000303 -426.856721254739 -0.000000000020 -426.856721254741 -0.000000000002 -426.856721255 15 4.252262178651e+02 -2.216911472922e+03 7.515629081744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.86462327e-03 4.57927588e-03 -3.45041757e-05 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 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 -0.015222162 -0.015188493 0.011884703 -0.015096403 -0.015203348 -0.011940021 0.019205741 0.010735516 0.000078506 0.009011664 0.001759719 0.022405469 0.008905071 0.002070791 -0.022461414 -0.013522009 0.005038041 0.000013723 -0.004672906 0.002072326 0.005801553 -0.004654281 0.002090645 -0.005730854 0.011889758 0.003389292 0.000080758 -0.000254621 -0.000400940 0.000051059 -0.000291402 -0.000248566 -0.000081013 -0.008143727 0.002228216 0.005834518 -0.008234470 0.002246930 -0.005878093 -0.005827223 0.003782436 0.000005911 0.009266147 0.002884748 -0.000000831 0.002259890 0.001105541 0.007400043 0.002278745 0.001162480 -0.007400798 -0.003031637 -0.006070310 0.008132087 -0.003033577 -0.006033108 -0.008188544 0.006523664 0.006091513 -0.000901067 0.007994463 -0.004005212 -0.001240511 -0.004941440 -0.000766112 -0.004265251 0.008019461 -0.004052460 0.001131933 0.006520623 0.006115797 0.001004045 -0.004949368 -0.000805439 0.004264088 0.022461414 0.007709537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -426.867028737552 -426.867060084602 -0.000031347050 -426.867058990079 0.000001094523 -426.866869869521 0.000189120558 -426.866870217206 -0.000000347685 -426.866870279445 -0.000000062239 -426.866870328135 -0.000000048690 -426.866870328532 -0.000000000397 -426.866870328665 -0.000000000133 -426.866870328699 -0.000000000034 -426.866870328702 -0.000000000003 -426.866870329 11 4.245367586803e+02 -2.203574862643e+03 7.453452862273e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -9.906475 -9.906464 -9.899556 -9.899340 -9.899246 -9.894212 -9.893292 -9.892818 -9.890102 -9.882879 -9.882862 -0.820484 -0.734178 -0.709891 -0.641867 -0.620588 -0.613645 -0.559519 -0.510890 -0.499737 -0.470953 -0.456688 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22.613983 22.617129 22.630973 22.657297 22.658112 22.674372 22.714475 22.808832 15.957221 15.958434 15.956466 15.958513 15.957539 15.954325 15.955568 15.957465 15.957261 15.955405 15.957186 1.324063 1.501207 1.458984 1.450098 1.554818 1.386731 1.470851 1.376173 1.414094 1.048173 1.283150 0.969639 1.210731 1.113414 0.932357 1.188590 1.130344 1.238242 1.002370 1.193608 1.184702 1.184007 1.269651 1.243849 1.381282 1.374027 1.303184 1.287131 1.267525 1.364061 1.536069 1.067317 1.049999 1.146849 1.305736 1.194831 1.146118 1.203559 1.099662 1.036335 1.153044 1.359019 1.240346 0.914837 1.249150 1.129147 1.307972 1.103561 0.974497 1.211212 1.234334 1.381472 1.248340 1.289431 1.260087 1.346285 1.536701 1.321808 1.593543 1.267403 1.368398 1.191723 1.568850 1.682417 1.370499 1.482855 1.266475 2.315148 2.031227 1.833631 1.798625 1.860825 1.914181 1.771303 2.500058 1.706679 2.015450 2.304108 2.980387 1.981817 1.960159 2.154666 1.793609 2.233147 1.916749 1.979512 1.748919 2.929616 2.713894 1.716822 2.509075 2.263475 3.038268 2.812824 2.929182 2.890409 3.020512 2.968449 3.039399 2.868060 2.846879 2.937846 2.839617 2.615727 2.801211 2.617953 2.591079 2.774458 2.752452 2.791542 2.937273 2.666079 3.027701 2.612742 2.918690 2.928478 57.412185 57.406403 57.418388 57.382833 57.399652 57.386523 57.379728 57.398822 57.408032 57.381070 57.408328 4.245367586803D+02 PT609S 2017-07-14T16:31:22.000+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 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 -0.217527 -0.217592 -0.542118 -0.390146 -0.390152 0.329257 -0.230779 -0.230850 0.119221 -0.789911 -0.789957 0.248590 0.248681 0.246398 0.239081 0.258039 0.258003 0.248314 0.248345 0.220806 0.222431 0.234313 0.222424 0.220857 0.234275 0.00000 -9.89421 -9.89329 -9.89282 -9.89010 -9.88288 -9.88286 -0.82048 -0.73418 -0.70989 -0.64187 -0.62059 -0.61365 -0.55952 -0.51089 -0.49974 -0.47095 -0.45669 -0.43279 -0.42395 -0.39222 -0.37274 -0.36553 -0.36527 -0.33561 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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 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 -9.90648 -9.90646 -9.89956 -9.89934 -9.89925 -9.89421 -9.89329 -9.89282 -9.89010 -9.88288 -9.88286 -0.82048 -0.73418 -0.70989 -0.64187 -0.62059 -0.61365 -0.55952 -0.51089 -0.49974 -0.47095 -0.45669 -0.43279 -0.42395 -0.39222 -0.37274 -0.36553 -0.36527 -0.33561 -0.33234 -0.32714 -0.32163 -0.31064 -0.30804 -0.29923 -0.27688 -0.23254 -0.22887 -0.21029 -0.18542 -0.02093 0.00498 0.08628 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-0.03145 -0.08201 -0.08712 0.00774 -0.01342 -0.01010 0.02179 0.00217 0.02509 -0.01856 -0.02287 -0.02577 0.04567 0.03507 0.00682 -0.01563 -0.11212 -0.00901 -0.03738 0.01499 -0.09150 -0.00587 0.03135 0.00079 0.01110 0.09134 0.04510 0.01253 0.03586 0.03308 -0.01209 0.00272 0.00825 -0.01004 -0.03931 0.05590 -0.04969 -0.02859 -0.03088 0.03583 -0.02998 0.04204 0.02331 -0.09858 -0.02096 -0.03283 -0.11257 -0.03661 0.02072 -0.00814 0.10543 -0.13629 -0.01589 0.17277 -0.14823 -0.01487 0.17144 -0.13856 0.29899 -0.57191 0.63272 0.03115 -0.31651 0.30633 0.31387 0.56460 0.14279 -0.35291 -0.04839 -0.19864 -0.42432 0.64412 0.11699 -0.14974 0.00842 0.00931 -0.00205 0.00752 -0.00081 0.00494 0.00048 -0.00764 0.00225 -0.00211 -0.00646 -0.00085 -0.00004 -0.00160 0.00017 -0.00011 0.00121 0.00022 0.00008 0.00031 -0.00230 0.00224 0.00022 -0.00284 -0.00132 0.00737 -0.00286 -0.01271 -0.01691 0.01895 0.00344 -0.00953 0.01700 0.00278 -0.06762 0.02897 -0.01417 -0.04749 0.03617 0.01202 -0.00348 0.09186 -0.04666 0.10846 -0.05990 -0.05589 0.06301 -0.02120 -0.01969 -0.00821 -0.00721 0.01777 -0.01682 -0.44778 -0.63256 0.08966 -0.04750 -0.11360 0.07146 0.14296 -0.33392 0.01747 -0.07521 0.15048 -0.60968 -1.02698 -0.77173 0.12516 -0.06877 -0.23678 0.70898 -0.18979 0.17113 -0.26776 -0.21827 -0.23802 -0.06143 -0.06679 0.26815 -0.08298 -1.44453 0.00396 -0.54990 -0.02242 -0.88599 -0.10142 0.95148 0.05389 0.41828 0.21562 0.12638 -0.24521 0.39400 -0.37811 -0.03191 0.08363 -0.02855 0.09463 -0.27761 0.17119 -0.56179 -0.70752 -0.59401 0.15236 -0.18120 0.61043 -0.01396 -0.05177 0.06479 -0.01190 -0.35605 -0.48207 0.27157 -0.41986 -1.13363 0.31417 -0.35930 -0.05301 0.85505 -0.03570 -0.26767 0.06374 -0.35782 1.22349 -1.01953 -0.09131 0.84297 0.04038 -0.47194 -1.53782 -0.51437 1.04356 0.08616 0.83680 1.18515 -0.77465 -0.31653 0.12005 -0.02731 -0.01645 0.00152 -0.07802 0.01443 -0.05262 -0.00296 0.10761 -0.02279 0.02888 0.09779 1 C 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 H 1S 2S 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 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 1 C 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 H 1S|2S|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 1.17433 0.81422 0.73236 0.53710 0.90187 0.86043 0.85073 0.18599 0.07800 0.07875 1.17433 0.81422 0.73236 0.53709 0.90189 0.86109 0.85006 0.18601 0.07876 0.07796 1.17426 0.81432 0.73232 0.61590 0.94322 0.85283 0.87139 0.24902 0.10587 0.17130 1.17435 0.81403 0.72560 0.64656 0.85309 0.84768 0.91770 0.12709 0.06254 0.20303 1.17435 0.81403 0.72560 0.64656 0.85309 0.84773 0.91766 0.12703 0.06276 0.20287 1.17448 0.81382 0.74894 0.41580 0.91948 0.79224 0.83623 -0.13771 0.23154 -0.09785 1.17449 0.81412 0.75554 0.50439 0.78653 0.85779 0.92018 0.22810 0.12792 0.04988 1.17449 0.81412 0.75554 0.50438 0.78654 0.85740 0.92057 0.22812 0.12709 0.05070 1.17440 0.81396 0.74104 0.47661 0.90664 0.78862 0.86987 -0.00356 0.22319 -0.11718 1.17422 0.81428 0.72437 0.71929 0.91320 0.91604 0.89161 0.23473 0.21660 0.18007 1.17422 0.81428 0.72438 0.71928 0.91318 0.91610 0.89158 0.23469 0.21667 0.18004 0.51620 0.23995 0.51620 0.23995 0.51313 0.24683 0.51045 0.25019 0.51850 0.23297 0.51850 0.23297 0.51394 0.24706 0.51394 0.24706 0.50843 0.27401 0.50798 0.27120 0.51320 0.25696 0.50798 0.27123 0.50843 0.27397 0.51320 0.25696 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 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 -0.213771 -0.213771 -0.530433 -0.371668 -0.371662 0.303046 -0.218944 -0.218960 0.126400 -0.784417 -0.784416 0.243852 0.243852 0.240039 0.239363 0.248530 0.248528 0.238996 0.239003 0.217562 0.220817 0.229837 0.220783 0.217598 0.229837 0.00000 3.44469268e-02 4.22894571e-02 1.30284787e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0876 0.1075 0.0003 0.1386 -63.1749 -67.3219 -64.0601 1.0285 0.0033 -0.0113 1.6774 -2.4696 0.7922 1.0285 0.0033 -0.0113 -7.3112 -3.3254 -0.0715 -9.1143 2.3074 0.0104 -6.4713 -8.1987 0.0510 -0.0097 -1193.8348 -530.8423 -445.8890 -34.3331 -0.0653 -2.7392 -0.1065 0.0899 -0.2096 -273.7413 -277.5307 -167.3070 0.0194 -0.0093 2.5235 0 -426.8668703 3.432E-9 1.238E-4 1.2471184,-1.8360643,0.5889459,0.764686,0.0024813,-0.0084078 C01 [X(C11H14)] 0.0344469 0.0422895 0.0001303 @ 0.000162656 0.000380125 -0.000349710 0.000167670 0.000376510 0.000352960 -0.000146766 -0.000018790 -0.000000911 0.000104225 -0.000163708 0.000013721 0.000103340 -0.000165356 -0.000013962 -0.000334833 0.000257980 -0.000000957 -0.000073087 -0.000035488 0.000244744 -0.000069104 -0.000033187 -0.000247116 0.000076426 0.000011160 0.000000571 0.000063895 0.000029768 0.000056306 0.000063242 0.000025049 -0.000054795 0.000016564 -0.000172359 0.000075594 0.000015780 -0.000169615 -0.000076014 -0.000020531 -0.000115289 -0.000000030 0.000060560 -0.000147308 0.000000482 -0.000037346 0.000017944 0.000021742 -0.000037154 0.000019391 -0.000022367 0.000010301 0.000010777 -0.000028214 0.000010855 0.000011053 0.000027099 -0.000038108 -0.000039001 0.000011917 -0.000036552 -0.000025863 -0.000029391 0.000006334 0.000006372 -0.000019817 -0.000038820 -0.000027501 0.000029731 -0.000035587 -0.000039587 -0.000011668 0.000006039 0.000006924 0.000020083 132.1177 AuxInfo=1/0/N:10,11,7,8,3,9,4,5,1,2,6/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,6.3,11.3/rA:25CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s4;s5s7;s6;s9;s9;s1;s2;s3;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000141830 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:10,11,7,8,3,9,4,5,1,2,6/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,6.3,11.3/rA:25CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s4;s5s7;s6;s9;s9;s1;s2;s3;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27032.inp" -scrdir="/scratch/" chk=000141830-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 000141830 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 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 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 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 (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| 0.000386 0.000122 0.015568 0.004472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.730282e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 606.8259706068 138 320 138 40 40 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 25 25 25 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 0 132.1177 AuxInfo=1/0/N:10,11,7,8,3,9,4,5,1,2,6/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,6.3,11.3/rA:25CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s4;s5s7;s6;s9;s9;s1;s2;s3;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.539204 0.000000 1.542647 1.542642 0.000000 1.569613 2.447211 2.675243 0.000000 2.447213 1.569582 2.675220 2.290282 0.000000 2.400060 2.400050 2.700591 1.542162 1.542178 0.000000 2.466237 2.861207 3.741580 1.546937 2.350340 2.338910 0.000000 2.861259 2.466225 3.741591 2.350384 1.546921 2.338925 1.367173 0.000000 3.579784 3.579761 3.547700 2.649275 2.649261 1.356222 3.512801 3.512793 0.000000 4.743987 4.308500 4.389105 4.023010 3.212303 2.525534 4.652585 4.259694 1.520928 0.000000 4.308498 4.743931 4.388995 3.212374 4.023020 2.525544 4.259859 4.652703 1.520923 2.561051 0.000000 1.093675 2.308926 2.290869 2.298133 3.381432 3.431318 2.888730 3.466663 4.616422 5.828957 5.205419 0.000000 2.308921 1.093673 2.290880 3.381416 2.298078 3.431296 3.466571 2.888668 4.616386 5.205392 5.828897 2.686455 0.000000 2.259514 2.259500 1.095701 3.633600 3.633561 3.796045 4.636252 4.636255 4.601047 5.362356 5.362238 2.580304 2.580309 0.000000 2.284137 2.284122 1.094527 2.879227 2.879197 2.483885 4.142316 4.142318 2.916360 3.660030 3.659875 3.170020 3.170017 1.842717 0.000000 2.269669 3.444174 3.316908 1.098853 3.345626 2.279196 2.261979 3.328296 2.972260 4.477141 2.979718 2.731985 4.379111 4.181223 3.366576 0.000000 3.444178 2.269654 3.316876 3.345620 1.098855 2.279195 3.328250 2.261947 2.972204 2.979582 4.477095 4.379129 2.731953 4.181169 3.366520 4.360036 0.000000 3.233490 3.823288 4.656933 2.349114 3.422211 3.354919 1.093101 2.211775 4.423090 5.607045 4.951279 3.348638 4.298539 5.469062 5.112120 2.687799 4.360546 0.000000 3.823339 3.233489 4.656945 3.422253 2.349121 3.354944 2.211773 1.093101 4.423085 4.951083 5.607180 4.298630 3.348582 5.469060 5.112121 4.360587 2.687795 2.704173 0.000000 5.232065 4.829552 4.599427 4.691629 3.998173 3.265867 5.541046 5.206339 2.177087 1.108605 2.822517 6.312251 5.725031 5.452435 3.691046 5.046789 3.741394 6.516054 5.945080 0.000000 5.601738 5.223201 5.417699 4.660580 3.952738 3.244657 5.095071 4.724423 2.176119 1.108668 2.836730 6.662154 6.101833 6.423225 4.718855 5.018161 3.684421 5.937790 5.297039 1.776978 0.000000 4.713510 3.935580 4.282650 4.213852 2.783006 2.678491 4.627207 3.928709 2.194083 1.102182 3.522741 5.793763 4.671641 5.206199 3.720016 4.894360 2.212621 5.637435 4.467668 1.788761 1.788338 0.000000 5.223742 5.602063 5.417798 3.953537 4.660997 3.245086 4.725504 5.095915 2.176123 2.836171 1.108665 6.102503 6.662489 6.423269 4.718707 3.685363 5.018330 5.298300 5.938664 3.186763 2.661529 3.851219 0.000000 4.828622 5.231267 4.598356 3.997531 4.691216 3.265449 5.205993 5.540782 2.177060 2.823058 1.108605 5.724050 6.311453 5.451273 3.689959 3.740763 5.046501 5.944782 6.515897 2.631390 3.188564 3.834355 1.776995 0.000000 3.935905 4.713741 4.283154 2.783051 4.213855 2.678476 3.928532 4.627040 2.194068 3.522742 1.102181 4.671988 5.793976 5.206799 3.720605 2.212716 4.894318 4.467399 5.637204 3.834290 3.851318 4.371215 1.788341 1.788758 0.000000 C11H14 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 0 132.1177 AuxInfo=1/0/N:10,11,7,8,3,9,4,5,1,2,6/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,6.3,11.3/rA:25CCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4s5;s4;s5s7;s6;s9;s9;s1;s2;s3;s3;s4;s5;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7280044 0.9556577 0.8998855 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= 4465 NPrTT= 22428 LenC2= 4359 LenP2D= 15662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.36D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.653898733739 -426.724138399943 -0.070239666204 -426.862580219574 -0.138441819631 -426.859710926976 0.002869292598 -426.866682455128 -0.006971528153 -426.866961150131 -0.000278695003 -426.866967147533 -0.000005997401 -426.866896254377 0.000070893155 -426.866896553656 -0.000000299279 -426.866896564645 -0.000000010989 -426.866896604983 -0.000000040338 -426.866896606822 -0.000000001839 -426.866896607086 -0.000000000264 -426.866896607104 -0.000000000018 -426.866896607 14 4.245366644666e+02 -2.203574761718e+03 7.453452300373e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348519. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.03D-15 1.28D-09 XBig12= 1.63D+02 8.77D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.03D-15 1.28D-09 XBig12= 4.93D+01 2.06D+00. 75 vectors produced by pass 2 Test12= 5.03D-15 1.28D-09 XBig12= 1.63D-01 6.75D-02. 75 vectors produced by pass 3 Test12= 5.03D-15 1.28D-09 XBig12= 2.84D-05 1.03D-03. 40 vectors produced by pass 4 Test12= 5.03D-15 1.28D-09 XBig12= 1.76D-09 6.34D-06. 3 vectors produced by pass 5 Test12= 5.03D-15 1.28D-09 XBig12= 7.61D-14 3.00D-08. 1 vectors produced by pass 6 Test12= 5.03D-15 1.28D-09 XBig12= 1.34D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.766 5.108 99.326 -0.002 0.003 100.812 207.186 15.258 162.716 -0.007 0.013 194.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT952.200S 2017-07-14T16:35:28.000+02:00 -9.90648 -9.90646 -9.89955 -9.89934 -9.89925 -9.89422 -9.89330 -9.89283 -9.89010 -9.88288 -9.88286 -0.82049 -0.73418 -0.70989 -0.64187 -0.62059 -0.61365 -0.55952 -0.51089 -0.49974 -0.47096 -0.45669 -0.43279 -0.42395 -0.39222 -0.37274 -0.36553 -0.36527 -0.33561 -0.33234 -0.32714 -0.32164 -0.31064 -0.30804 -0.29922 -0.27688 -0.23254 -0.22887 -0.21030 -0.18542 -0.02094 0.00497 0.08628 0.09773 0.10105 0.10440 0.11665 0.11808 0.12285 0.12772 0.13327 0.14286 0.14956 0.15112 0.16045 0.17334 0.17530 0.18222 0.19995 0.20850 0.20871 0.22339 0.22684 0.23278 0.24875 0.25408 0.26720 0.26723 0.28186 0.28287 0.29863 0.30739 0.31092 0.33084 0.34289 0.35054 0.35720 0.36363 0.37226 0.37637 0.38702 0.39230 0.40944 0.43041 0.44334 0.44748 0.46184 0.49091 0.49198 0.51081 0.52544 0.54906 0.57096 0.57330 0.58517 0.58620 0.60179 0.62407 0.66839 0.70329 0.70492 0.74620 0.79327 0.86994 0.91895 0.92058 0.96168 0.99506 0.99608 1.04127 1.05050 1.07761 1.08493 1.11715 1.12858 1.14111 1.16505 1.16788 1.18046 1.22879 1.22883 1.23776 1.26628 1.29985 1.34070 1.41482 1.49194 22.38683 22.48292 22.54059 22.61398 22.61713 22.63097 22.65730 22.65811 22.67437 22.71447 22.80883 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 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 -0.213785 -0.213788 -0.530372 -0.371609 -0.371593 0.303004 -0.218938 -0.218952 0.126277 -0.784377 -0.784372 0.243831 0.243834 0.240034 0.239349 0.248530 0.248526 0.239006 0.239010 0.217557 0.220811 0.229825 0.220776 0.217592 0.229824 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.030046 0.030046 -0.050989 -0.123078 -0.123068 0.303004 0.020068 0.020058 0.126277 -0.116183 -0.116180 0.00000 3.64270278e-02 4.06019506e-02 -2.49658116e-05 1.25765679e+02 5.10840377e+00 9.93256330e+01 -2.12825643e-03 2.80731245e-03 1.00812395e+02 -21.4356 0.0006 0.0006 0.0006 8.5052 18.3192 91.3802 112.4352 127.1787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.3800 112.4170 127.1620 172.7408 207.7097 276.1616 309.5297 359.8532 399.0545 421.3369 472.5069 499.1643 537.6307 644.7698 683.3412 712.5282 750.0401 808.7948 824.7724 825.4105 855.4818 896.1039 903.3456 914.9196 917.4854 947.0148 957.3857 965.6357 975.9928 1004.6683 1050.3166 1055.9611 1079.2088 1082.5681 1085.7113 1097.9439 1109.9250 1162.4173 1186.1420 1186.9474 1204.4750 1232.6119 1240.7436 1260.8390 1299.1136 1319.2570 1385.7951 1396.6661 1439.0491 1456.8103 1466.0140 1471.6061 1474.3018 1565.2590 1747.1645 2957.1082 2961.1087 3024.3813 3026.8186 3085.4319 3086.6871 3090.2310 3093.2106 3095.6408 3139.6177 3153.6044 3156.7004 3189.8038 3190.4112 2.9287 1.6157 1.3631 1.1112 2.9755 2.7696 2.7943 2.3381 2.5739 3.2385 2.6298 3.3887 3.1058 3.5384 1.6763 5.1286 2.4804 1.8372 2.2515 3.6009 2.5647 2.4031 1.6227 3.0145 1.7844 1.3697 2.2729 2.1964 1.3918 1.4835 1.3104 1.2068 1.5799 1.2916 1.3402 1.6466 2.9821 1.7777 1.5814 1.4359 1.4236 1.9146 3.2917 1.5408 1.7310 2.0689 1.2538 1.2134 1.2007 1.0494 1.0485 1.0446 1.0701 5.8049 8.3706 1.0386 1.0384 1.0972 1.0966 1.0914 1.0559 1.0930 1.0933 1.0940 1.0891 1.0990 1.0871 1.1112 1.1118 0.0144 0.0120 0.0130 0.0195 0.0756 0.1244 0.1577 0.1784 0.2415 0.3387 0.3459 0.4975 0.5289 0.8667 0.4612 1.5341 0.8221 0.7081 0.9024 1.4454 1.1059 1.1370 0.7802 1.4867 0.8850 0.7237 1.2275 1.2067 0.7811 0.8822 0.8517 0.7928 1.0841 0.8918 0.9308 1.1695 2.1645 1.4153 1.3109 1.1919 1.2168 1.7138 2.9856 1.4432 1.7212 2.1215 1.4187 1.3946 1.4649 1.3122 1.3276 1.3328 1.3704 8.3794 15.0547 5.3509 5.3644 5.9133 5.9191 6.1215 5.9274 6.1497 6.1632 6.1771 6.3250 6.4398 6.3827 6.6614 6.6679 1.9565 0.0030 0.0000 0.2759 0.0533 0.7379 0.2147 2.6305 1.9303 0.4899 4.1170 2.8437 3.3928 4.3221 46.8307 3.4323 14.1065 29.6043 12.6574 0.0923 9.8273 1.4154 2.4196 7.6297 0.0027 0.1380 2.3384 1.2983 0.8236 0.2828 0.6743 26.0119 2.1851 1.0156 3.4499 19.6971 0.0303 2.7491 5.1305 1.9265 0.0768 17.4014 1.7377 0.0064 11.4004 0.1551 29.2228 4.5815 12.3869 0.0617 12.9454 22.5264 4.1030 2.9793 0.4711 25.4017 84.2741 0.0010 54.0074 10.6174 26.1428 30.4199 64.3365 6.9240 15.7029 21.6289 9.6920 19.6930 30.6658 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 0.09 0.01 0.00 0.09 0.01 0.00 0.20 -0.03 0.00 -0.01 -0.09 0.00 -0.01 -0.09 0.00 0.00 -0.14 0.00 -0.13 -0.02 0.00 -0.13 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.14 0.00 -0.04 0.14 0.00 0.10 0.09 0.00 0.10 0.09 0.00 0.27 0.02 0.00 0.22 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 -0.21 0.02 0.00 -0.21 0.02 0.00 -0.26 0.28 -0.03 0.15 0.31 0.03 -0.02 -0.03 0.00 0.15 0.31 -0.03 -0.26 0.28 0.03 -0.02 -0.03 0.00 0.00 -0.03 0.03 0.00 0.03 0.03 0.00 0.00 0.08 0.00 -0.03 -0.01 0.00 0.03 -0.01 0.00 0.00 -0.02 0.01 -0.02 -0.05 -0.01 0.02 -0.05 0.00 0.00 -0.01 0.03 -0.14 0.00 -0.03 0.14 0.00 0.00 -0.05 0.03 0.00 0.05 0.03 0.00 0.00 0.10 0.00 0.00 0.10 0.01 -0.06 -0.01 -0.01 0.06 -0.01 0.01 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