Gaussian 09 GINC-KIMIK2030 CBGUSER 000117600 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:12,11,10,9,2,4,8,3,6,5,7,1/CRV:7.3,10.3,11.3,12.1/rA:30O1CCCC3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s5;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4765.inp" -scrdir="/scratch/" chk=000117600.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 000117600 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 3 4 13 14 5 15 16 6 17 18 7 8 7 19 20 9 21 10 22 23 11 24 25 12 26 27 28 29 30 1.2292 1.5266 1.5256 1.0973 1.096 1.4984 1.0937 1.0974 1.5232 1.0973 1.0957 1.4924 1.339 1.5144 1.0955 1.0959 1.4993 1.0877 1.53 1.0956 1.0976 1.5289 1.0975 1.0973 1.5205 1.0962 1.0962 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 7 4 4 4 7 7 19 1 1 5 5 5 9 8 8 8 10 10 22 9 9 9 11 11 24 10 10 10 12 12 26 11 11 11 28 28 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 8 8 7 19 20 19 20 20 5 6 6 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 110.7537 110.0634 109.5035 109.8129 109.5553 107.0771 111.8228 107.3416 109.3132 112.9549 108.5162 106.7274 111.5772 109.2729 109.7762 109.539 109.5468 107.0187 117.6783 124.1261 118.1839 112.6385 109.0984 110.6262 108.5806 107.782 107.9879 121.643 121.3755 116.8536 123.9473 120.2848 115.7647 111.2786 111.7767 108.014 110.8578 109.4662 105.209 111.2669 109.8063 109.9771 109.5593 109.2504 106.8776 111.5023 109.8717 109.8405 109.0266 109.2541 107.2439 111.0048 110.2597 110.9869 108.0817 108.3137 108.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 15 15 16 16 2 2 2 17 17 17 18 18 18 3 3 8 8 3 3 7 7 4 4 19 19 20 20 5 5 5 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 15 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5499 LenP2D= 18603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.40D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00098 0.00301 0.00387 0.00479 0.00634 0.00725 0.01359 0.01674 0.02240 0.02823 0.02996 0.03552 0.03594 0.03741 0.04142 0.04350 0.04443 0.04827 0.04893 0.04972 0.05307 0.05434 0.05560 0.05622 0.05812 0.06092 0.07467 0.07980 0.08020 0.08300 0.08409 0.09142 0.09627 0.09883 0.09914 0.11785 0.12234 0.12323 0.12364 0.12928 0.15412 0.15814 0.15989 0.16165 0.18093 0.18210 0.19503 0.22015 0.22301 0.22614 0.24252 0.25719 0.27668 0.28363 0.28887 0.29346 0.29544 0.29663 0.30861 0.31300 0.32060 0.33047 0.33827 0.33942 0.33961 0.33990 0.34016 0.34061 0.34081 0.34113 0.34153 0.34164 0.34165 0.34231 0.34253 0.34292 0.34338 0.34425 0.35009 0.35452 0.37110 0.59723 0.85195 RFO step: Lambda=-1.61183837D-09. 1 2 3 0.00196235 0.00000185 0.00000000 0.00000125 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.39896 2.92228 2.91442 2.09533 2.09106 2.88779 2.08996 2.09953 2.91714 2.09496 2.09082 2.85268 2.59019 2.89798 2.08755 2.10019 2.84709 2.08166 2.93869 2.09012 2.10157 2.92070 2.09593 2.09457 2.91772 2.09612 2.09624 2.09051 2.08897 2.09050 1.92589 1.92089 1.90882 1.90915 1.93019 1.86810 1.98417 1.91871 1.88492 1.92370 1.89570 1.85133 1.92366 1.90839 1.93355 1.91965 1.91258 1.86518 2.08398 2.16181 2.03725 2.00469 1.96313 1.90139 1.88177 1.84988 1.85383 2.12750 2.08288 2.07196 2.23599 2.02292 2.02427 1.96245 1.95375 1.89246 1.91360 1.88125 1.85565 1.96710 1.90703 1.90637 1.90984 1.91341 1.85680 1.96664 1.90743 1.90491 1.91308 1.91307 1.85536 1.93734 1.94551 1.93647 1.88181 1.87840 1.88161 -0.90494 -3.07078 1.19990 1.20369 -0.96215 -2.97465 -3.03192 1.08543 -0.92708 1.09295 -1.01925 -3.07046 -1.02268 -3.13488 1.09710 -3.07593 1.09505 -0.95615 0.48984 -2.67112 2.65297 -0.50798 -1.60893 1.51329 -0.85811 -3.01930 1.21334 1.24735 -0.91385 -2.96439 -2.99032 1.13168 -0.91886 2.92776 -0.25822 -0.19583 2.90137 0.02042 -3.12621 -3.14006 -0.00351 -2.74114 0.44368 -0.53738 2.64745 1.44194 -1.65642 2.17804 0.01475 -2.02684 -0.95850 -3.12180 1.11981 3.06294 0.93570 -1.08893 -1.03484 3.12111 1.09649 0.97809 -1.14915 3.10941 3.13139 1.00005 -1.02225 -1.02614 3.12570 1.10340 1.00405 -1.12730 3.13358 -1.04678 3.13828 1.04101 1.08137 -1.01675 -3.11403 3.11148 1.01335 -1.08392 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00032 0.00036 0.00036 0.00035 0.00035 0.00036 0.00035 0.00035 0.00035 0.00034 0.00035 0.00034 0.00035 0.00035 0.00034 0.00036 0.00034 0.00033 0.00035 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00013 0.00013 0.00013 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00003 0.00004 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00017 -0.00007 -0.00007 0.00005 0.00002 -0.00012 -0.00003 0.00002 0.00006 -0.00002 -0.00001 -0.00001 0.00008 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 0.00006 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00009 0.00007 0.00010 0.00009 0.00006 0.00009 0.00007 0.00004 0.00007 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00012 -0.00018 -0.00009 -0.00016 -0.00013 -0.00020 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 -0.00014 -0.00011 -0.00011 -0.00012 -0.00002 0.00001 0.00004 0.00007 -0.00015 0.00011 -0.00022 0.00005 0.00015 0.00012 0.00015 0.00012 0.00018 0.00015 0.00271 0.00256 0.00279 0.00244 0.00230 0.00253 0.00039 0.00043 0.00040 0.00046 0.00050 0.00047 0.00036 0.00039 0.00036 0.00049 0.00046 0.00050 0.00048 0.00044 0.00049 0.00045 0.00041 0.00045 -0.00008 -0.00009 -0.00008 -0.00006 -0.00008 -0.00006 -0.00009 -0.00011 -0.00009 2.39896 2.92227 2.91442 2.09533 2.09106 2.88779 2.08998 2.09953 2.91715 2.09496 2.09082 2.85271 2.59020 2.89797 2.08754 2.10020 2.84709 2.08166 2.93858 2.09015 2.10161 2.92070 2.09594 2.09457 2.91769 2.09613 2.09625 2.09052 2.08897 2.09051 1.92591 1.92088 1.90881 1.90914 1.93020 1.86810 1.98420 1.91871 1.88493 1.92370 1.89568 1.85130 1.92363 1.90840 1.93356 1.91966 1.91258 1.86519 2.08397 2.16183 2.03723 2.00467 1.96314 1.90137 1.88178 1.84989 1.85385 2.12750 2.08288 2.07196 2.23596 2.02290 2.02432 1.96262 1.95368 1.89239 1.91365 1.88127 1.85554 1.96707 1.90705 1.90643 1.90982 1.91340 1.85679 1.96672 1.90740 1.90490 1.91309 1.91304 1.85535 1.93740 1.94551 1.93647 1.88179 1.87837 1.88159 -0.90485 -3.07071 1.20000 1.20378 -0.96209 -2.97456 -3.03185 1.08547 -0.92701 1.09296 -1.01923 -3.07047 -1.02267 -3.13486 1.09709 -3.07592 1.09508 -0.95616 0.48972 -2.67131 2.65289 -0.50814 -1.60906 1.51309 -0.85823 -3.01942 1.21321 1.24722 -0.91397 -2.96453 -2.99042 1.13157 -0.91898 2.92774 -0.25822 -0.19579 2.90144 0.02027 -3.12610 -3.14027 -0.00346 -2.74100 0.44380 -0.53723 2.64757 1.44212 -1.65627 2.18075 0.01731 -2.02404 -0.95606 -3.11950 1.12233 3.06333 0.93612 -1.08853 -1.03437 3.12161 1.09695 0.97845 -1.14876 3.10977 3.13189 1.00051 -1.02175 -1.02566 3.12614 1.10388 1.00449 -1.12689 3.13404 -1.04686 3.13819 1.04093 1.08131 -1.01683 -3.11409 3.11138 1.01325 -1.08401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.006762 0.001962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.667074e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 3 4 13 14 5 15 16 6 17 18 7 8 7 19 20 9 21 10 22 23 11 24 25 12 26 27 28 29 30 1.2695 1.5464 1.5422 1.1088 1.1065 1.5282 1.106 1.111 1.5437 1.1086 1.1064 1.5096 1.3707 1.5335 1.1047 1.1114 1.5066 1.1016 1.5551 1.106 1.1121 1.5456 1.1091 1.1084 1.544 1.1092 1.1093 1.1063 1.1054 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 7 4 4 4 7 7 19 1 1 5 5 5 9 8 8 8 10 10 22 9 9 9 11 11 24 10 10 10 12 12 26 11 11 11 28 28 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 8 8 7 19 20 19 20 20 5 6 6 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 110.3453 110.0588 109.3672 109.3863 110.5916 107.0345 113.6845 109.934 107.9979 110.2196 108.6157 106.0731 110.2178 109.3428 110.7843 109.9879 109.5829 106.8668 119.4033 123.8624 116.7256 114.8602 112.4792 108.9419 107.8174 105.9901 106.2168 121.8967 119.3402 118.7148 128.1127 115.9047 115.9821 112.44 111.9418 108.4299 109.6412 107.7875 106.3211 112.7068 109.265 109.2269 109.4258 109.6304 106.3871 112.6804 109.2876 109.1435 109.6114 109.6107 106.3043 111.0014 111.4697 110.9513 107.8197 107.6244 107.8082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 15 15 16 16 2 2 2 17 17 17 18 18 18 3 3 8 8 3 3 7 7 4 4 19 19 20 20 5 5 5 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 8 7 8 7 8 7 19 20 7 19 20 7 19 20 1 6 1 6 9 21 9 21 1 5 1 5 1 5 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 -51.8492 -175.9426 68.7493 68.9665 -55.127 -170.435 -173.7162 62.1904 -53.1176 62.6213 -58.3987 -175.9243 -58.5954 -179.6154 62.859 -176.2381 62.742 -54.7836 28.0655 -153.0441 152.0042 -29.1053 -92.185 86.7054 -49.166 -172.9932 69.5195 71.4676 -52.3596 -169.8468 -171.3325 64.8403 -52.6469 167.7481 -14.7952 -11.2204 166.2364 1.1703 -179.1189 -179.912 -0.2012 -157.056 25.4209 -30.7893 151.6876 82.617 -94.9061 124.7926 0.8449 -116.1292 -54.9181 -178.8658 64.1602 175.4933 53.6116 -62.3909 -59.2917 178.8265 62.824 56.0402 -65.8415 178.1559 179.4156 57.2987 -58.5709 -58.7935 179.0895 63.2199 57.5277 -64.5893 179.5412 -59.9762 179.8103 59.6453 61.9579 -58.2556 -178.4206 178.2745 58.061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,11,10,9,2,4,8,3,6,5,7,1/CRV:7.3,10.3,11.3,12.1/rA:30O1CCCC3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s5;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.152650 0.000000 3.642464 1.526626 0.000000 3.608531 1.525569 2.511673 0.000000 2.379731 2.505331 1.498448 2.918942 0.000000 2.396375 2.521260 2.982942 1.523228 2.561752 0.000000 1.229193 2.930551 2.559355 2.527725 1.492435 1.514386 0.000000 2.840084 3.668579 2.507936 4.230807 1.339047 3.699323 2.430667 0.000000 4.320421 4.307725 3.017099 5.241971 2.506656 4.999738 3.853713 1.499330 0.000000 5.229616 4.599395 3.676789 5.710492 3.353151 5.505585 4.630704 2.500808 1.530041 0.000000 6.669485 5.696117 4.748031 6.962088 4.698144 6.930720 6.068106 3.856445 2.524993 1.528912 0.000000 7.713114 6.413295 5.752872 7.725835 5.768783 7.716827 7.048152 5.020869 3.878535 2.520655 1.520503 0.000000 4.477468 1.097268 2.164235 2.160124 2.821468 2.783234 3.268134 3.762146 4.328875 4.262489 5.381214 5.875327 0.000000 5.151888 1.095974 2.156142 2.155876 3.444607 3.466098 3.950919 4.556144 4.971912 5.218319 6.106903 6.768218 1.763930 0.000000 4.519425 2.126552 1.093734 3.439493 2.172548 3.957492 3.488007 2.693146 2.627413 3.054683 3.889593 4.867519 2.437264 2.454460 0.000000 3.880577 2.154793 1.097430 2.797058 2.119943 3.426146 2.955874 3.093421 3.545785 4.470749 5.401885 6.532875 3.063409 2.447398 1.758278 0.000000 3.770339 2.153249 2.757959 1.097293 3.264906 2.154597 2.855407 4.599162 5.588199 6.282634 7.470961 8.372288 3.062570 2.475441 3.746636 2.593156 0.000000 4.480769 2.158507 3.461885 1.095729 3.936688 2.153531 3.463849 5.210411 6.189537 6.491128 7.717724 8.332880 2.488476 2.473567 4.264147 3.777279 1.763089 0.000000 2.542579 3.457970 3.920144 2.147623 3.446759 1.095492 2.133239 4.534570 5.913303 6.517677 7.959682 8.778676 3.803669 4.280575 4.951672 4.162120 2.416230 2.518035 0.000000 2.910064 2.855521 3.485592 2.167347 2.987976 1.095925 2.123234 3.916298 5.167311 5.387214 6.842360 7.442176 2.678452 3.829734 4.285789 4.168915 3.063796 2.449079 1.772758 0.000000 2.579721 4.514511 3.491810 4.835662 2.108331 3.983342 2.619636 1.087677 2.201989 3.039508 4.400946 5.492501 4.535207 5.481765 3.768978 4.032395 5.221602 5.781342 4.668287 4.102250 0.000000 4.766742 4.121359 2.721067 5.178434 2.720277 5.228549 4.175242 2.160365 1.095606 2.176025 2.733157 4.153544 4.326605 4.581858 2.146859 3.016815 5.378657 6.138531 6.142518 5.546405 3.057633 0.000000 4.709788 5.341554 3.986324 6.172109 3.312238 5.800801 4.503634 2.114357 1.097584 2.159862 2.778997 4.191259 5.401187 6.013245 3.653727 4.360496 6.442860 7.157774 6.627176 5.995610 2.383018 1.742406 0.000000 5.224138 5.197026 4.385070 6.140200 3.748726 5.685808 4.790235 2.748439 2.164124 1.097476 2.159982 2.761560 4.744346 5.941333 3.942282 5.237632 6.794903 6.883957 6.645539 5.420089 2.899835 3.077985 2.488443 0.000000 5.201962 3.835737 3.211731 5.041511 3.162362 4.993425 4.395730 2.731795 2.166190 1.097331 2.155920 2.731865 3.348145 4.408057 2.558249 4.147763 5.716249 5.709857 6.060977 4.793217 3.425373 2.564126 3.069476 1.762916 0.000000 6.934422 5.498601 4.519192 6.857810 4.777771 7.046070 6.236643 4.135621 2.747345 2.162998 1.096182 2.144828 5.317830 5.734611 3.536190 5.030665 7.262969 7.615730 8.081100 7.079013 4.869565 2.499223 3.109988 3.067938 2.515598 0.000000 6.967317 6.528662 5.431592 7.710397 5.200279 7.560598 6.534301 4.164386 2.769686 2.162596 1.096174 2.147735 6.290757 6.989813 4.650870 5.983030 8.153344 8.536357 8.537986 7.519312 4.531298 3.054289 2.572014 2.500843 3.064578 1.765112 0.000000 7.724061 5.909244 5.484333 7.267772 5.685173 7.389379 6.924637 5.167253 4.192019 2.783246 2.168734 1.094653 5.275151 6.177786 4.585520 6.327226 7.974059 7.762662 8.474104 7.058270 5.746425 4.380222 4.743347 3.130331 2.540747 2.499997 3.066229 0.000000 8.699669 7.295378 6.596787 8.662371 6.707286 8.731126 8.039974 5.944172 4.678302 3.471336 2.159259 1.094500 6.804427 7.551205 5.640812 7.292011 9.259679 9.270451 9.797318 8.495282 6.432098 4.810546 4.866469 3.761452 3.739114 2.472428 2.474033 1.771980 0.000000 7.753244 6.881919 6.261336 8.080279 6.046098 7.882735 7.194560 5.190251 4.207308 2.781624 2.168541 1.094694 6.257699 7.362866 5.495649 7.112505 8.796487 8.670824 8.911916 7.499963 5.460751 4.722028 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0.00659 -0.08711 -0.08618 -0.06847 0.02064 -0.03528 -0.05533 -0.02573 -0.03587 -0.10339 0.05416 0.07690 0.02152 -0.00687 0.00198 0.00006 0.00156 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13247 0.85920 0.97364 0.85151 1.24767 1.09776 1.04791 0.40002 0.21801 0.36200 1.17425 0.81424 0.72412 0.61475 0.87298 0.89545 0.90995 0.07087 0.16185 0.18406 1.17419 0.81415 0.72199 0.66290 0.93179 0.87086 0.90497 0.21997 0.09912 0.17725 1.17424 0.81426 0.72393 0.61393 0.88647 0.88198 0.91301 0.11173 0.11191 0.17887 1.17434 0.81390 0.75504 0.36755 0.91371 0.89701 0.80627 -0.08097 -0.16734 0.13995 1.17421 0.81414 0.72742 0.62360 0.92002 0.88466 0.90353 0.20849 0.06863 0.18611 1.17458 0.81377 0.79204 0.35862 0.88795 0.87757 0.72123 0.15225 0.04796 0.16521 1.17443 0.81392 0.75418 0.55281 0.91195 0.90514 0.77520 0.05969 0.18347 0.22226 1.17422 0.81417 0.72506 0.63710 0.88123 0.92199 0.89605 0.09332 0.18774 0.15122 1.17429 0.81422 0.72917 0.59404 0.87213 0.91060 0.88520 0.06784 0.18605 0.12903 1.17426 0.81426 0.72639 0.58848 0.87189 0.91291 0.89084 0.08160 0.16614 0.12928 1.17422 0.81433 0.72653 0.67053 0.91084 0.91327 0.89944 0.20136 0.20827 0.18060 0.51754 0.27461 0.51939 0.26086 0.52044 0.25471 0.51582 0.25752 0.51788 0.27083 0.51921 0.26021 0.51396 0.24086 0.51231 0.24830 0.51837 0.20993 0.51878 0.25852 0.51685 0.26626 0.51803 0.26982 0.51858 0.27513 0.51961 0.27919 0.51906 0.27755 0.51553 0.27335 0.51592 0.26414 0.51542 0.27075 -1.8502 -3.1787 -0.1901 3.6828 -74.8540 -79.8870 -73.1671 -10.3835 0.4571 0.2597 1.1154 -3.9176 2.8022 -10.3835 0.4571 0.2597 25.4896 1.6988 -1.7918 -11.3798 -12.6564 -4.1523 13.9028 4.3390 -1.7093 -3.5369 -3216.0112 -747.5526 -277.6084 -52.8736 25.3893 -40.8570 0.2449 9.3392 5.6154 -704.8511 -583.2855 -166.7382 0.0263 0.0505 -1.5500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,11,10,9,2,4,8,3,6,5,7,1/CRV:7.3,10.3,11.3,12.1/rA:30O1CCCC3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s5;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.235138 0.000000 3.785077 1.546404 0.000000 3.729171 1.542244 2.535401 0.000000 2.432192 2.573940 1.528154 2.969888 0.000000 2.423049 2.531206 3.016395 1.543686 2.618216 0.000000 1.269475 2.966993 2.622821 2.593297 1.509574 1.533545 0.000000 2.809591 3.828889 2.558946 4.339672 1.370670 3.834282 2.453284 0.000000 4.304095 4.589311 3.153259 5.428943 2.588006 5.189635 3.911111 1.506613 0.000000 5.086794 5.586481 4.336673 6.512207 3.698387 6.119297 4.851824 2.544962 1.555088 0.000000 6.574259 6.714070 5.416215 7.778917 5.038326 7.545501 6.304884 3.919947 2.581208 1.545566 0.000000 7.560414 7.854017 6.685928 8.938811 6.238275 8.599444 7.385484 5.115579 3.960897 2.571571 1.543990 0.000000 4.422342 1.108803 2.190208 2.177891 2.907133 2.754162 3.224046 4.025579 4.768729 5.484812 6.646979 7.615174 0.000000 5.291482 1.106540 2.179612 2.191655 3.512732 3.498800 4.023714 4.690965 5.228035 6.255097 7.216676 8.384489 1.781215 0.000000 4.581966 2.186481 1.105960 3.495896 2.174086 3.986122 3.499632 2.731184 2.806350 3.815780 4.702538 5.941860 2.496965 2.530622 0.000000 4.205350 2.165053 1.111022 2.825752 2.157213 3.510950 3.135090 3.044751 3.494617 4.888257 5.822343 7.216265 3.086213 2.444313 1.771415 0.000000 3.978622 2.177182 2.755943 1.108605 3.247945 2.186760 2.948093 4.563436 5.596882 6.859535 8.057219 9.332537 3.092445 2.541310 3.786479 2.592718 0.000000 4.573539 2.194010 3.503950 1.106416 4.021262 2.179917 3.527070 5.384841 6.461967 7.470551 8.733415 9.836052 2.545636 2.511636 4.351262 3.800028 1.779027 0.000000 2.559125 3.509132 3.975249 2.215245 3.471892 1.104681 2.146813 4.586900 6.011269 6.974541 8.423978 9.485506 3.804156 4.372033 5.001769 4.284041 2.515448 2.585518 0.000000 2.849972 2.841822 3.527793 2.175300 3.116926 1.111375 2.127418 4.213796 5.534712 6.221346 7.678753 8.575523 2.612721 3.816764 4.314226 4.252815 3.091977 2.457416 1.772346 0.000000 2.379368 4.638654 3.523483 4.895655 2.100346 4.063945 2.555920 1.101568 2.222042 2.842759 4.273938 5.295127 4.762416 5.590939 3.801562 3.987157 5.131259 5.910881 4.637847 4.381455 0.000000 4.908273 4.173914 2.743634 5.234296 2.766435 5.309709 4.252859 2.176822 1.106046 2.190415 2.822936 4.256491 4.409474 4.612745 2.108392 3.013027 5.377605 6.221480 6.216478 5.674386 3.136313 0.000000 4.692684 5.363587 3.847740 6.070582 3.254386 5.826120 4.467391 2.136835 1.112105 2.170647 2.770313 4.216169 5.692108 5.954195 3.612442 3.904954 6.061478 7.148024 6.529221 6.307384 2.581135 1.775232 0.000000 4.871047 6.186519 4.970680 6.918021 4.025333 6.288759 4.916443 2.745195 2.187828 1.109121 2.181553 2.806865 6.065460 6.972180 4.637909 5.525547 7.269743 7.886112 7.033307 6.362405 2.588504 3.101480 2.533994 0.000000 5.133084 5.229058 4.208573 6.245291 3.686255 5.868786 4.775819 2.812406 2.186795 1.108397 2.183657 2.799815 4.923783 5.901039 3.613672 4.963607 6.755053 7.106203 6.800664 5.792874 3.181844 2.537172 3.088505 1.775486 0.000000 6.991847 6.446397 5.192634 7.653432 5.137170 7.639135 6.530187 4.224435 2.800459 2.179838 1.109220 2.182641 6.407308 6.791979 4.326044 5.545917 7.912024 8.568054 8.581519 7.794071 4.815247 2.587678 3.079865 3.095533 2.542855 0.000000 6.800769 7.248475 5.833301 8.214865 5.388665 7.966836 6.634336 4.182498 2.808300 2.178015 1.109283 2.182679 7.322116 7.746288 5.218441 6.063288 8.361392 9.227720 8.767580 8.224217 4.444964 3.153213 2.536555 2.528788 3.095517 1.775314 0.000000 7.638877 7.638080 6.637205 8.784623 6.271761 8.466554 7.380475 5.295242 4.282711 2.838976 2.198178 1.106250 7.256565 8.153025 5.843128 7.298190 9.293013 9.600128 9.403231 8.314384 5.529724 4.471380 4.783375 3.173924 2.614572 2.548056 3.108819 0.000000 8.583280 8.699063 7.502811 9.843487 7.167846 9.590302 8.380560 6.052896 4.778735 3.535623 2.203472 1.105435 8.496658 9.143644 6.692427 7.952290 10.191581 10.743856 10.488267 9.600074 6.281145 4.947605 4.896500 3.821088 3.818621 2.530909 2.529703 1.787244 0.000000 7.460922 8.328190 7.150764 9.278658 6.478515 8.762805 7.471030 5.259578 4.286254 2.835614 2.197541 1.106247 8.078377 8.966523 6.533761 7.699468 9.678796 10.194564 9.571998 8.718837 5.206226 4.821509 4.449704 2.618104 3.155483 3.108353 2.548285 1.785676 1.787110 0.000000 1.8787622 0.3539672 0.3165233 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= 153 153 153 153 154 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5397 LenP2D= 18127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.31D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.149857968217 -504.270781305285 -0.120923337068 -504.411650116343 -0.140868811058 -503.762062602660 0.649587513683 -504.406351255563 -0.644288652903 -504.482250843296 -0.075899587733 -504.482527189081 -0.000276345785 -504.482587629240 -0.000060440159 -504.482591738321 -0.000004109080 -504.482710252516 -0.000118514195 -504.482710409998 -0.000000157482 -504.482710409698 0.000000000300 -504.482710496966 -0.000000087268 -504.482710509182 -0.000000012215 -504.482710509646 -0.000000000465 -504.482710509734 -0.000000000088 -504.482710509749 -0.000000000015 -504.482710510 17 5.025926647884e+02 -2.572907219526e+03 8.659140067574e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27919646e-01 -1.25057734e+00 -7.47985055e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015162520 0.051539958 0.001984739 0.004918567 -0.004567559 -0.001813366 -0.003487154 -0.007349503 -0.001549494 -0.000393936 -0.008151030 0.002205087 0.014938223 -0.007166819 0.001861298 0.009716326 0.001219241 -0.005812824 -0.013085650 -0.036209494 0.003410870 -0.019032514 0.011820732 -0.006223631 0.004008840 0.008373338 -0.000656078 -0.005781811 -0.000410285 -0.005091268 0.000372889 -0.000626482 0.004238578 -0.005899565 -0.001774942 -0.000075630 -0.003559882 -0.000814663 0.006234564 -0.000848148 -0.006691190 -0.003070337 -0.007899024 0.002320531 -0.002244701 0.003893795 -0.001600179 -0.007779148 0.003503304 0.000530303 -0.006097728 0.004846767 -0.004886282 0.002868503 0.004755311 0.005142351 0.004086249 -0.002989745 -0.001478144 0.007554740 0.004767807 0.005658015 0.003876588 0.000532121 -0.006412929 -0.003533850 -0.005392621 0.005647715 -0.000602891 0.000077341 0.003604148 0.005780111 0.004006923 -0.005384564 0.002444106 0.001654079 -0.003133462 -0.007403961 -0.002529950 0.006577674 -0.003816424 0.002514572 -0.006220892 0.003086989 -0.007517879 -0.002793525 -0.000284617 -0.001251507 0.003237938 0.006423523 0.051539958 0.008696939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.493971299572 -504.493991944263 -0.000020644691 -504.493991939851 0.000000004411 -504.493991986757 -0.000000046906 -504.493992004360 -0.000000017603 -504.493992006974 -0.000000002614 -504.493992007004 -0.000000000030 -504.493992007017 -0.000000000013 -504.493992007033 -0.000000000016 -504.493992007 9 5.017699463043e+02 -2.530218636026e+03 8.451243920700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 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 -18.737772 -9.975561 -9.909856 -9.908271 -9.903270 -9.902530 -9.899389 -9.899280 -9.897972 -9.895706 -9.894118 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0.933483 0.944336 0.974084 0.980779 1.005786 1.019505 1.035953 1.048746 1.060187 1.082289 1.097289 1.106412 1.115175 1.119533 1.135000 1.152843 1.174356 1.186080 1.198086 1.277137 1.309325 1.360887 1.393430 1.410451 1.480775 1.693893 22.377336 22.516243 22.550518 22.570224 22.608563 22.617052 22.656881 22.665652 22.670205 22.676536 22.759182 41.566419 29.117138 15.956491 15.954575 15.954935 15.957044 15.956877 15.958817 15.957766 15.955777 15.958554 15.958873 15.957688 2.610820 1.427083 1.351154 1.426384 1.448094 1.539473 1.472997 1.399274 1.422640 1.294199 1.338369 1.087279 1.060069 1.079156 1.098417 1.355122 1.017119 1.055617 1.083258 1.213534 1.402238 1.306110 1.621848 1.160993 1.142430 1.384211 1.274936 1.310029 1.225877 1.425799 1.065848 1.414958 1.425283 2.299819 1.714735 1.689038 1.084837 0.936607 1.176438 1.078023 1.067351 1.022812 1.076219 1.080958 1.196573 1.184583 1.007291 1.143377 1.023004 1.232268 1.264329 1.123496 0.910845 1.231893 1.432860 1.400230 1.389717 1.463132 1.340129 1.463949 1.303094 1.264178 1.515574 1.278375 1.562554 1.228391 1.328490 1.430527 1.300969 1.366291 1.369971 1.442478 1.835761 1.418471 1.855039 1.457308 1.425634 1.850311 1.749323 1.846248 2.093024 2.119159 2.166664 2.217501 2.094079 2.223732 2.092790 2.153580 2.149941 2.188794 2.342317 1.809545 2.238737 2.471961 1.956880 2.172432 2.146980 2.119729 1.875989 1.837417 2.571373 2.496996 2.842448 2.991252 2.904617 3.123724 3.092625 3.015602 3.079231 3.054944 2.991421 2.592100 2.778509 2.914052 2.902277 2.586451 2.619763 2.619510 2.649554 2.616004 2.672758 2.710617 2.689089 2.679120 2.552784 2.664987 2.637448 2.619783 2.925419 2.801987 2.798476 5.173844 57.415943 57.418576 57.412730 57.407582 57.406915 57.399593 57.383393 57.365746 57.376281 57.390953 57.398152 105.843661 5.017699463043D+02 PT2296S 2017-08-21T11:08:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C H H H H H H H H H H H H H H H H 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.73777 -9.97556 -9.90986 -9.90827 -9.90327 -9.90253 -9.89939 -9.89928 -9.89797 -9.89571 -9.89412 -9.88309 -0.93204 -0.75756 -0.73191 -0.70285 -0.66684 -0.65219 -0.60178 -0.57126 -0.53324 -0.52108 -0.50994 -0.45262 -0.42602 -0.41505 -0.40690 -0.39298 -0.38707 -0.37901 -0.37287 -0.36019 -0.35129 -0.34306 -0.34091 -0.32387 -0.30813 -0.30146 -0.29615 -0.29376 -0.28978 -0.28522 -0.28168 -0.27565 -0.21604 -0.18737 -0.08312 0.02028 0.08034 0.08340 0.09475 0.10185 0.11120 0.11669 0.12003 0.13021 0.13804 0.14584 0.15176 0.15580 0.15811 0.16590 0.17085 0.17291 0.17837 0.18564 0.19182 0.19368 0.19554 0.20774 0.21660 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85916 0.97483 0.86704 1.29495 1.04549 1.02589 0.44050 0.24566 0.34548 1.17429 0.81427 0.72216 0.63299 0.85571 0.88486 0.91551 0.05868 0.14856 0.20277 1.17425 0.81418 0.72060 0.66962 0.90681 0.87066 0.89808 0.17296 0.12708 0.18065 1.17429 0.81429 0.72238 0.62910 0.88764 0.87814 0.89266 0.12952 0.11806 0.14846 1.17442 0.81390 0.75190 0.42780 0.90329 0.86253 0.81224 -0.07108 -0.08157 0.09759 1.17426 0.81415 0.72527 0.64529 0.88781 0.90014 0.89264 0.17316 0.13100 0.15429 1.17467 0.81379 0.79080 0.39623 0.89747 0.82896 0.71818 0.13639 0.06578 0.15612 1.17447 0.81394 0.75612 0.56898 0.90752 0.87083 0.78609 0.03803 0.17427 0.19079 1.17425 0.81417 0.72270 0.65635 0.86905 0.92262 0.88629 0.08165 0.19137 0.14268 1.17433 0.81426 0.72682 0.61001 0.85078 0.92028 0.87451 0.03467 0.21386 0.12607 1.17431 0.81429 0.72476 0.60724 0.85379 0.91606 0.88020 0.05485 0.18682 0.13177 1.17426 0.81436 0.72483 0.68585 0.89120 0.91742 0.89155 0.18042 0.23038 0.18285 0.51299 0.28499 0.51470 0.27369 0.51479 0.27167 0.51023 0.27376 0.51308 0.28239 0.51445 0.27308 0.50929 0.24275 0.50593 0.26484 0.50945 0.22114 0.51527 0.27119 0.50686 0.28495 0.51333 0.28621 0.51311 0.28306 0.51425 0.29047 0.51371 0.29174 0.51071 0.27822 0.51114 0.27159 0.51068 0.27712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.231531 -0.409807 -0.534892 -0.394536 0.308981 -0.498005 0.021610 -0.281051 -0.461130 -0.345591 -0.344080 -0.693126 0.202013 0.211612 0.213549 0.216012 0.204538 0.212468 0.247957 0.229231 0.269404 0.213539 0.208188 0.200463 0.203836 0.195279 0.194545 0.211065 0.217269 0.212192 0.00000 -4.57529591e-01 -1.20671329e+00 -6.30035531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1629 -3.0672 -1.6014 3.6502 -69.7109 -79.0986 -75.6590 -7.7511 -1.9088 -3.4713 5.1119 -4.2758 -0.8362 -7.7511 -1.9088 -3.4713 44.7557 15.8376 -22.7408 -2.0273 -0.9991 -11.6341 11.0824 3.3250 -14.5424 -8.5181 -3879.2458 -617.9571 -335.8443 114.3535 47.3274 108.9196 -98.1348 20.7082 -93.1252 -768.6550 -720.3810 -159.6652 -44.5703 -10.5048 31.7122 0 -504.493992 3.096E-9 6.556E-6 3.800603,-3.1789237,-0.6216793,-5.7627675,-1.419145,-2.5808526 C01 [X(C11H18O1)] -0.4575296 -1.2067133 -0.6300355 @ 0.000001216 -0.000005120 0.000014101 -0.000001113 0.000006101 -0.000013281 0.000005895 0.000009564 -0.000000774 0.000003418 0.000002164 -0.000005878 -0.000002744 -0.000004403 -0.000002264 -0.000002711 -0.000000401 0.000001662 0.000005650 -0.000006932 0.000007069 -0.000007097 0.000005873 0.000008516 -0.000004344 0.000005536 0.000007661 0.000008010 0.000000768 -0.000000679 -0.000005407 0.000002166 0.000008494 0.000006944 -0.000002499 -0.000010312 0.000000399 -0.000003761 -0.000014525 -0.000001518 0.000006966 -0.000016418 -0.000001657 0.000003685 -0.000010313 -0.000001679 0.000013648 -0.000004334 -0.000001464 0.000008076 -0.000002188 0.000000037 0.000001232 -0.000010649 -0.000000668 -0.000006241 0.000007289 -0.000000663 -0.000013458 -0.000002786 0.000002872 -0.000005789 0.000013732 -0.000002146 0.000007224 -0.000003273 0.000004244 0.000007543 0.000009158 -0.000002923 -0.000008652 0.000009859 0.000001490 -0.000008899 -0.000000917 0.000001369 0.000003981 -0.000003414 0.000000140 0.000005109 0.000007564 -0.000002560 -0.000009939 -0.000001469 -0.000000619 -0.000003487 -0.000000312 -0.000002372 -0.000010056 0.000008684 148.1171 AuxInfo=1/0/N:12,11,10,9,2,4,8,3,6,5,7,1/CRV:7.3,10.3,11.3,12.1/rA:30O1CCCC3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s5;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000117600 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,10,9,2,4,8,3,6,5,7,1/CRV:7.3,10.3,11.3,12.1/rA:30O1CCCC3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s5;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5631.inp" -scrdir="/scratch/" chk=000117600-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 000117600 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000436 0.000081 0.038603 0.015366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.867347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.8303192568 156 360 156 46 46 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,11,10,9,2,4,8,3,6,5,7,1/CRV:7.3,10.3,11.3,12.1/rA:30O1CCCC3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s5;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.235138 0.000000 3.785077 1.546404 0.000000 3.729170 1.542244 2.535400 0.000000 2.432192 2.573940 1.528154 2.969888 0.000000 2.423049 2.531206 3.016394 1.543686 2.618216 0.000000 1.269475 2.966993 2.622821 2.593297 1.509574 1.533544 0.000000 2.809590 3.828890 2.558946 4.339671 1.370669 3.834281 2.453284 0.000000 4.304095 4.589312 3.153260 5.428943 2.588007 5.189636 3.911112 1.506613 0.000000 5.086794 5.586482 4.336674 6.512207 3.698387 6.119297 4.851824 2.544963 1.555088 0.000000 6.574259 6.714071 5.416215 7.778916 5.038325 7.545500 6.304884 3.919947 2.581208 1.545565 0.000000 7.560415 7.854018 6.685929 8.938811 6.238275 8.599444 7.385484 5.115580 3.960898 2.571571 1.543991 0.000000 4.422342 1.108803 2.190207 2.177891 2.907133 2.754162 3.224046 4.025579 4.768729 5.484813 6.646979 7.615174 0.000000 5.291481 1.106539 2.179612 2.191654 3.512732 3.498800 4.023713 4.690965 5.228035 6.255097 7.216676 8.384489 1.781215 0.000000 4.581966 2.186481 1.105960 3.495895 2.174086 3.986122 3.499632 2.731185 2.806351 3.815780 4.702538 5.941861 2.496964 2.530622 0.000000 4.205349 2.165053 1.111022 2.825751 2.157213 3.510950 3.135090 3.044751 3.494617 4.888257 5.822343 7.216265 3.086213 2.444313 1.771414 0.000000 3.978621 2.177182 2.755942 1.108605 3.247945 2.186760 2.948093 4.563435 5.596882 6.859535 8.057219 9.332537 3.092444 2.541309 3.786479 2.592718 0.000000 4.573539 2.194010 3.503949 1.106416 4.021262 2.179917 3.527069 5.384841 6.461967 7.470551 8.733415 9.836052 2.545636 2.511636 4.351262 3.800028 1.779027 0.000000 2.559125 3.509132 3.975249 2.215245 3.471892 1.104682 2.146813 4.586899 6.011269 6.974542 8.423977 9.485507 3.804156 4.372032 5.001769 4.284040 2.515448 2.585518 0.000000 2.849972 2.841823 3.527793 2.175300 3.116927 1.111375 2.127419 4.213797 5.534713 6.221346 7.678753 8.575524 2.612721 3.816764 4.314227 4.252815 3.091977 2.457415 1.772347 0.000000 2.379368 4.638655 3.523484 4.895655 2.100346 4.063945 2.555920 1.101568 2.222043 2.842759 4.273937 5.295128 4.762416 5.590939 3.801563 3.987157 5.131259 5.910881 4.637847 4.381456 0.000000 4.908272 4.173914 2.743634 5.234296 2.766435 5.309709 4.252859 2.176822 1.106045 2.190415 2.822936 4.256492 4.409474 4.612745 2.108392 3.013026 5.377604 6.221480 6.216478 5.674386 3.136313 0.000000 4.692684 5.363587 3.847740 6.070581 3.254385 5.826120 4.467391 2.136835 1.112105 2.170647 2.770312 4.216169 5.692108 5.954195 3.612443 3.904954 6.061478 7.148024 6.529221 6.307385 2.581135 1.775231 0.000000 4.871047 6.186520 4.970680 6.918020 4.025333 6.288759 4.916443 2.745195 2.187828 1.109121 2.181553 2.806865 6.065460 6.972180 4.637909 5.525547 7.269742 7.886112 7.033307 6.362405 2.588505 3.101480 2.533994 0.000000 5.133084 5.229059 4.208573 6.245291 3.686255 5.868785 4.775819 2.812406 2.186795 1.108396 2.183656 2.799815 4.923783 5.901040 3.613672 4.963607 6.755053 7.106203 6.800664 5.792875 3.181844 2.537172 3.088504 1.775485 0.000000 6.991847 6.446397 5.192634 7.653432 5.137169 7.639135 6.530187 4.224435 2.800458 2.179837 1.109219 2.182641 6.407309 6.791979 4.326044 5.545916 7.912024 8.568054 8.581519 7.794071 4.815247 2.587678 3.079864 3.095533 2.542854 0.000000 6.800769 7.248475 5.833301 8.214865 5.388665 7.966835 6.634336 4.182498 2.808299 2.178015 1.109282 2.182679 7.322116 7.746288 5.218441 6.063287 8.361391 9.227720 8.767580 8.224218 4.444964 3.153213 2.536554 2.528788 3.095516 1.775314 0.000000 7.638878 7.638081 6.637206 8.784623 6.271761 8.466554 7.380476 5.295243 4.282712 2.838976 2.198178 1.106250 7.256565 8.153026 5.843129 7.298190 9.293013 9.600128 9.403231 8.314384 5.529725 4.471380 4.783375 3.173924 2.614572 2.548056 3.108819 0.000000 8.583280 8.699063 7.502811 9.843488 7.167846 9.590302 8.380561 6.052897 4.778735 3.535623 2.203473 1.105435 8.496659 9.143644 6.692428 7.952290 10.191582 10.743857 10.488268 9.600075 6.281145 4.947606 4.896500 3.821088 3.818621 2.530909 2.529703 1.787244 0.000000 7.460922 8.328190 7.150764 9.278658 6.478515 8.762805 7.471030 5.259578 4.286254 2.835614 2.197541 1.106247 8.078377 8.966523 6.533762 7.699467 9.678796 10.194564 9.571998 8.718838 5.206226 4.821509 4.449704 2.618103 3.155483 3.108352 2.548285 1.785676 1.787111 0.000000 C11H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,11,10,9,2,4,8,3,6,5,7,1/CRV:7.3,10.3,11.3,12.1/rA:30O1CCCC3CC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s5;s8;s9;s10;s11;s2;s2;s3;s3;s4;s4;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8787623 0.3539672 0.3165233 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= 5886 NPrTT= 29226 LenC2= 5397 LenP2D= 18127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.31D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.180785049997 -504.290247305623 -0.109462255626 -504.383651338803 -0.093404033180 -503.690484591598 0.693166747205 -504.423252727027 -0.732768135429 -504.492563917688 -0.069311190661 -504.493687826166 -0.001123908478 -504.493865866665 -0.000178040500 -504.493877470160 -0.000011603495 -504.493955252399 -0.000077782238 -504.493954624046 0.000000628352 -504.493955418761 -0.000000794714 -504.493955431180 -0.000000012419 -504.493955439365 -0.000000008185 -504.493955440177 -0.000000000812 -504.493955440221 -0.000000000044 -504.493955440216 0.000000000005 -504.493955440 17 5.017700736300e+02 -2.530219050452e+03 8.451247021254e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932013. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 2.30D+02 1.12D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 5.78D+01 2.18D+00. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 9.33D-02 4.12D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 2.28D-05 5.00D-04. 39 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 8.70D-10 3.43D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 4.57D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.750 -1.453 113.429 7.072 1.086 90.675 241.676 -1.559 203.387 17.281 0.296 151.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1159.100S 2017-08-21T11:13:13.000+02:00 -18.73776 -9.97554 -9.90983 -9.90825 -9.90327 -9.90253 -9.89940 -9.89929 -9.89797 -9.89571 -9.89412 -9.88309 -0.93203 -0.75755 -0.73191 -0.70285 -0.66684 -0.65218 -0.60177 -0.57125 -0.53324 -0.52108 -0.50993 -0.45262 -0.42602 -0.41505 -0.40690 -0.39298 -0.38707 -0.37901 -0.37287 -0.36018 -0.35129 -0.34305 -0.34090 -0.32387 -0.30813 -0.30145 -0.29615 -0.29376 -0.28978 -0.28522 -0.28168 -0.27565 -0.21602 -0.18736 -0.08311 0.02029 0.08035 0.08340 0.09475 0.10185 0.11120 0.11669 0.12002 0.13021 0.13804 0.14585 0.15176 0.15581 0.15812 0.16590 0.17085 0.17291 0.17837 0.18564 0.19183 0.19368 0.19554 0.20774 0.21661 0.22369 0.22910 0.23284 0.24325 0.25693 0.26776 0.27233 0.27759 0.28134 0.29414 0.30512 0.30862 0.31303 0.33093 0.33398 0.34470 0.34547 0.35366 0.36315 0.37896 0.40196 0.41376 0.41824 0.42206 0.43400 0.44601 0.44684 0.47441 0.48650 0.49285 0.50006 0.51325 0.53147 0.55850 0.56297 0.57990 0.63193 0.64294 0.69340 0.70693 0.77222 0.79406 0.81929 0.84739 0.85747 0.87666 0.92469 0.93348 0.94433 0.97406 0.98078 1.00579 1.01951 1.03596 1.04878 1.06020 1.08229 1.09729 1.10643 1.11518 1.11953 1.13500 1.15284 1.17436 1.18608 1.19809 1.27714 1.30933 1.36088 1.39343 1.41047 1.48077 1.69392 22.37735 22.51625 22.55052 22.57023 22.60857 22.61705 22.65688 22.66565 22.67021 22.67653 22.75921 41.56643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.231594 -0.409827 -0.535072 -0.394548 0.309013 -0.498232 0.021837 -0.280881 -0.461164 -0.345518 -0.344078 -0.693156 0.202009 0.211610 0.213557 0.216021 0.204563 0.212487 0.247983 0.229263 0.269398 0.213536 0.208173 0.200452 0.203798 0.195268 0.194542 0.211080 0.217282 0.212200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.231594 0.003791 -0.105495 0.022502 0.309013 -0.020987 0.021837 -0.011484 -0.039455 0.058732 0.045732 -0.052593 0.00000 -3.46552290e-01 -1.39360499e+00 1.82816731e-02 1.65749595e+02 -1.45272376e+00 1.13428601e+02 7.07215190e+00 1.08592453e+00 9.06753547e+01 -16.5056 -8.8454 -3.4266 0.0004 0.0005 0.0006 18.8239 47.1679 56.5722 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 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