Gaussian 09 GINC-KIMIK2074 CBGUSER 000291423 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,8,6,7,4,5,11,10,9,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:29OOCCCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2;s1s9;s2s9;s3;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20627.inp" -scrdir="/scratch/" chk=000291423.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291423 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 3 10 9 11 4 5 12 6 14 15 7 16 17 8 18 19 8 20 21 22 23 10 11 24 25 26 27 28 13 29 1.4606 1.4347 1.4633 1.4639 1.5443 1.5453 1.459 1.5322 1.1048 1.1087 1.531 1.1095 1.1063 1.5346 1.1081 1.1063 1.5345 1.1066 1.1082 1.1072 1.106 1.5169 1.502 1.0969 1.1012 1.1112 1.0873 1.0866 1.2044 1.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 10 10 11 1 1 1 9 9 25 2 2 9 9 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 10 4 5 12 5 12 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 11 24 24 9 25 26 25 26 26 27 28 27 28 28 118.0887 108.4 100.5994 111.1575 112.4148 111.6885 112.0184 111.302 110.5875 108.1324 110.2355 110.3358 106.0974 111.3694 108.2634 109.7745 110.7832 110.8811 105.5774 111.3969 109.7057 109.6767 109.7866 110.0177 106.1187 111.4967 109.5638 109.7132 110.0394 109.8142 106.0672 111.063 109.8601 109.9429 109.8369 109.941 106.0754 114.5501 114.1813 121.4409 114.3196 120.3841 108.8107 111.6574 102.5678 113.2613 110.4337 109.5905 114.2701 114.2245 120.7421 121.1687 114.3615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 A56 A57 3 12 3 12 12 13 12 13 13 29 13 29 2 2 2 2 -1 -1 -2 -2 180.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.969 179.8167 179.8835 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 10 10 10 3 3 3 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 11 11 11 24 24 24 10 10 24 24 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 4 5 12 9 25 26 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 25 26 1 25 26 1 25 26 27 28 27 28 -72.4211 169.4744 50.6971 -91.6864 34.0573 151.3247 -162.9818 74.1276 -41.6369 -52.6836 -175.5742 68.6613 74.2213 -48.6693 -164.4338 167.6751 45.6448 -69.1361 52.5521 -69.4781 175.7409 -74.176 163.7938 49.0128 54.5973 -67.1743 176.6411 177.6897 55.918 -60.2666 -65.4526 172.7758 56.5912 -54.3233 -176.3834 67.5547 66.237 -55.8231 -171.885 -176.8778 61.0621 -54.9997 -56.7484 64.9701 -178.6542 64.9763 -173.3052 -56.9295 -178.5948 -56.8763 59.4994 56.633 -65.099 178.5399 178.4182 56.6862 -59.6748 -65.1866 173.0814 56.7203 -150.2898 84.9039 -38.4373 142.1387 17.3323 -106.0088 -15.8128 -140.6191 96.0397 -156.7205 0.3009 -0.0828 156.9386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5764 LenP2D= 19828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.74D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00287 0.00509 0.00524 0.00645 0.01254 0.01834 0.02065 0.02169 0.02776 0.03164 0.03517 0.03714 0.03897 0.04132 0.04382 0.04777 0.04787 0.04900 0.05278 0.05494 0.05751 0.05906 0.06169 0.06279 0.06736 0.07609 0.08021 0.08054 0.08104 0.08151 0.08259 0.08394 0.08665 0.09046 0.10546 0.11473 0.12065 0.12136 0.13585 0.13731 0.14339 0.15469 0.15841 0.15893 0.16768 0.18487 0.18752 0.21836 0.22580 0.24851 0.25761 0.27793 0.28006 0.28480 0.28683 0.29331 0.30125 0.30639 0.32330 0.32662 0.32731 0.32799 0.32817 0.32926 0.32953 0.32978 0.32999 0.33035 0.33064 0.33273 0.33620 0.34071 0.34290 0.35089 0.35244 0.35698 0.40200 0.42532 0.44479 1.03523 RFO step: Lambda=-1.69011339D-08. 1 2 0.00086710 0.00000042 0.00000021 0.00000002 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 2.82436 2.78663 2.85940 2.86211 2.94265 2.93229 2.80491 2.92593 2.08934 2.09437 2.92075 2.09238 2.08679 2.92264 2.09420 2.09145 2.92398 2.09121 2.09420 2.09734 2.09149 2.86025 2.82457 2.07408 2.09479 2.09626 2.07191 2.07330 2.33095 2.03094 2.01846 1.93861 1.80458 1.91870 1.92034 1.93789 1.93983 1.95166 1.92804 1.86457 1.91618 1.91838 1.88319 1.95824 1.86069 1.90099 1.92223 1.94122 1.87698 1.94467 1.90710 1.90574 1.91111 1.92811 1.86531 1.94272 1.90579 1.91201 1.92605 1.91115 1.86444 1.93822 1.90694 1.92112 1.90720 1.92296 1.86587 1.99877 1.99038 2.11425 2.01756 2.06901 1.84897 1.93700 1.93393 1.92451 1.92115 1.89821 2.00329 2.00240 2.08740 2.07512 2.02582 3.11843 3.15067 3.13365 3.14038 -1.12350 3.10069 1.02833 -3.02594 -0.93693 1.17393 -2.94416 1.19931 -0.84459 -0.95670 -3.09642 1.14287 1.19824 -0.94147 -2.98537 3.03021 0.92455 -1.09600 0.95851 -1.14715 3.11548 -1.19531 2.98222 0.96167 0.97133 -1.14279 3.10589 3.11779 1.00367 -1.03083 -1.09650 3.07257 1.03806 -0.97057 -3.10130 1.14562 1.09912 -1.03161 -3.06788 -3.10485 1.04761 -0.98866 -0.96351 1.14150 -3.09779 1.14827 -3.02991 -0.98602 -3.08512 -0.98011 1.06378 0.96046 -1.14439 3.09368 3.07942 0.97456 -1.07055 -1.15623 3.02210 0.97698 2.88990 0.79271 -1.30159 1.68462 -0.41257 -2.50687 -1.02582 -3.12300 1.06588 -2.69131 -0.02130 0.00683 2.67683 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 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0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00017 -0.00002 0.00006 0.00004 -0.00004 0.00001 -0.00004 0.00006 0.00000 -0.00005 -0.00004 0.00005 -0.00003 0.00006 0.00000 0.00004 0.00000 -0.00006 -0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00004 -0.00003 0.00004 0.00002 -0.00005 0.00013 -0.00014 -0.00009 0.00012 -0.00009 0.00006 0.00003 -0.00004 -0.00001 -0.00003 0.00005 0.00008 -0.00012 -0.00009 0.00005 0.00036 0.00038 0.00038 -0.00132 -0.00117 -0.00125 0.00007 0.00008 0.00014 0.00010 0.00011 0.00017 0.00003 0.00004 0.00010 -0.00017 -0.00020 -0.00018 -0.00015 -0.00019 -0.00016 -0.00011 -0.00014 -0.00012 0.00002 0.00002 0.00006 0.00004 0.00003 0.00007 0.00001 0.00001 0.00005 0.00005 0.00002 0.00006 0.00009 0.00006 0.00010 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 0.00018 0.00020 0.00011 0.00014 0.00016 0.00007 0.00012 0.00014 0.00005 -0.00003 0.00000 0.00001 0.00005 2.82428 2.78677 2.85933 2.86218 2.94269 2.93231 2.80490 2.92588 2.08935 2.09438 2.92078 2.09239 2.08680 2.92262 2.09421 2.09146 2.92395 2.09121 2.09421 2.09734 2.09149 2.86020 2.82457 2.07409 2.09480 2.09627 2.07190 2.07330 2.33093 2.03092 2.01828 1.93859 1.80464 1.91874 1.92029 1.93789 1.93979 1.95172 1.92804 1.86452 1.91614 1.91843 1.88316 1.95830 1.86069 1.90103 1.92223 1.94116 1.87694 1.94469 1.90711 1.90574 1.91110 1.92813 1.86528 1.94277 1.90576 1.91201 1.92607 1.91113 1.86442 1.93818 1.90695 1.92115 1.90724 1.92295 1.86585 1.99873 1.99035 2.11429 2.01759 2.06896 1.84911 1.93687 1.93385 1.92463 1.92106 1.89826 2.00331 2.00236 2.08739 2.07509 2.02587 3.11851 3.15055 3.13357 3.14043 -1.12314 3.10107 1.02871 -3.02727 -0.93810 1.17268 -2.94409 1.19939 -0.84445 -0.95660 -3.09630 1.14304 1.19827 -0.94143 -2.98527 3.03005 0.92435 -1.09618 0.95835 -1.14734 3.11531 -1.19541 2.98208 0.96155 0.97135 -1.14277 3.10595 3.11783 1.00371 -1.03076 -1.09649 3.07257 1.03810 -0.97052 -3.10128 1.14568 1.09921 -1.03155 -3.06777 -3.10484 1.04758 -0.98864 -0.96353 1.14151 -3.09779 1.14826 -3.02989 -0.98600 -3.08516 -0.98013 1.06376 0.96044 -1.14442 3.09366 3.07940 0.97454 -1.07057 -1.15627 3.02205 0.97695 2.89008 0.79292 -1.30147 1.68476 -0.41241 -2.50680 -1.02570 -3.12286 1.06593 -2.69134 -0.02130 0.00684 2.67688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.003649 0.000867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.911050e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 3 10 9 11 4 5 12 6 14 15 7 16 17 8 18 19 8 20 21 22 23 10 11 24 25 26 27 28 13 29 1.4946 1.4746 1.5131 1.5146 1.5572 1.5517 1.4843 1.5483 1.1056 1.1083 1.5456 1.1072 1.1043 1.5466 1.1082 1.1067 1.5473 1.1066 1.1082 1.1099 1.1068 1.5136 1.4947 1.0976 1.1085 1.1093 1.0964 1.0971 1.2335 1.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 10 10 11 1 1 1 9 9 25 2 2 9 9 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 10 4 5 12 5 12 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 11 24 24 9 25 26 25 26 26 27 28 27 28 28 115.6492 111.0741 103.395 109.9335 110.0271 111.0327 111.1439 111.8218 110.4683 106.8319 109.789 109.915 107.8988 112.199 106.6097 108.9187 110.1358 111.2236 107.5431 111.4211 109.269 109.1909 109.4988 110.4724 106.8743 111.3099 109.194 109.55 110.3545 109.5005 106.8246 111.0519 109.2597 110.072 109.2747 110.1775 106.9066 114.5211 114.0402 121.1377 115.5978 118.5458 105.9384 110.9822 110.8063 110.2663 110.0735 108.7593 114.7799 114.7291 119.5992 118.8954 116.0711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 A55 A56 3 12 3 12 13 12 13 29 13 2 2 2 -1 -1 -2 178.6726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.52 179.5451 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 10 10 10 3 3 3 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 11 11 11 24 24 24 10 10 24 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 4 5 12 9 25 26 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 25 26 1 25 26 1 25 26 27 28 27 -64.3715 177.6563 58.9192 -173.3739 -53.6819 67.2614 -168.688 68.7154 -48.3914 -54.8151 -177.4117 65.4815 68.6542 -53.9424 -171.0492 173.6184 52.9731 -62.7962 54.9184 -65.7269 178.5038 -68.486 170.8687 55.0994 55.6533 -65.4769 177.9544 178.6364 57.5062 -59.0625 -62.8247 176.0451 59.4764 -55.6097 -177.6912 65.639 62.9749 -59.1067 -175.7764 -177.895 60.0234 -56.6463 -55.2049 65.4031 -177.4905 65.7911 -173.6009 -56.4945 -176.7644 -56.1563 60.95 55.0304 -65.5687 177.2547 176.4376 55.8384 -61.3381 -66.2472 173.1536 55.9771 165.5792 45.4191 -74.5754 96.5214 -23.6386 -143.6331 -58.7749 -178.935 61.0705 -154.2005 -1.2206 0.3913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,12,8,6,7,4,5,11,10,9,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:29OOCCCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2;s1s9;s2s9;s3;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667568 0.000000 1.460633 4.672152 0.000000 2.437695 5.479858 1.544313 0.000000 2.313348 5.730446 1.545251 2.567602 0.000000 3.782392 6.872900 2.540067 1.532247 2.973735 0.000000 3.703892 7.071679 2.540820 2.973603 1.530981 2.530328 0.000000 4.163504 7.617225 2.961253 2.533504 2.533858 1.534640 1.534515 0.000000 2.400606 1.463277 3.263646 4.231431 4.314954 5.559653 5.622963 6.223491 0.000000 1.434713 2.507327 2.482986 3.084212 3.680715 4.560450 4.977053 5.286088 1.516911 0.000000 3.724078 1.463908 4.292708 5.052520 5.510418 6.280853 6.650463 7.161905 1.502005 2.633241 0.000000 2.408381 4.475000 1.458957 2.485711 2.491338 3.129464 3.135814 3.732407 3.065619 2.891676 3.696401 0.000000 3.476504 4.682438 2.663254 3.536775 3.539113 3.961106 3.965871 4.614149 3.419352 3.672105 3.617439 1.204393 0.000000 2.817250 5.138316 2.192093 1.104767 3.523732 2.176990 3.971598 3.492547 4.045977 2.925614 4.586138 2.676976 3.513011 0.000000 2.524421 5.715032 2.163309 1.108725 2.863356 2.181244 3.408096 2.832995 4.579272 3.213938 5.551300 3.405571 4.529726 1.768907 0.000000 2.393529 5.962058 2.166437 2.872819 1.109526 3.422219 2.186421 2.847126 4.654348 3.817005 5.989083 3.410236 4.531177 3.876308 2.724663 0.000000 2.620804 5.567223 2.183654 3.518261 1.106276 3.970739 2.185203 3.498895 4.176890 3.911632 5.391639 2.673889 3.505352 4.352430 3.864606 1.764690 0.000000 4.219496 6.948589 2.842471 2.172741 3.393178 1.108137 2.816463 2.175880 5.626823 4.862953 6.144074 2.878737 3.404009 2.487142 3.093658 4.103656 4.208076 0.000000 4.579277 7.560112 3.496856 2.171019 3.979316 1.106331 3.490385 2.177487 6.338605 5.213252 6.983226 4.116096 4.895544 2.513642 2.493554 4.253614 5.020536 1.769933 0.000000 4.466248 7.866125 3.496719 3.977943 2.168639 3.490772 1.106572 2.177835 6.432087 5.827535 7.545316 4.124167 4.902490 5.019974 4.236008 2.493210 2.526552 3.823184 4.331419 0.000000 4.149049 7.157890 2.846582 3.397426 2.171767 2.818632 1.108191 2.176164 5.695794 5.276910 6.542349 2.889732 3.413272 4.215325 4.095426 3.096794 2.491098 2.652049 3.823813 1.769570 0.000000 4.282231 7.881558 3.371606 2.821763 2.823396 2.176092 2.175684 1.107161 6.547825 5.451102 7.611004 4.441276 5.452370 3.830171 2.670834 2.687779 3.839249 3.090901 2.494714 2.493489 3.090733 0.000000 5.240501 8.623367 3.970755 3.490979 3.490762 2.176257 2.176122 1.105965 7.216162 6.333508 8.073933 4.527847 5.240731 4.330237 3.836179 3.849243 4.337529 2.493065 2.512195 2.513638 2.492044 1.768358 0.000000 2.478371 2.158562 3.276674 4.544174 3.976639 5.751300 5.321398 6.170025 1.096920 2.207885 2.264051 3.040189 3.364242 4.594485 4.914251 4.353990 3.575074 5.803454 6.650518 6.005335 5.359943 6.515934 7.142659 0.000000 2.106438 3.017977 2.630148 2.729488 4.069994 4.172030 5.136867 5.178897 2.198394 1.101167 2.769875 2.903229 3.602948 2.203750 2.975536 4.300255 4.496137 4.406516 4.674886 6.100235 5.372327 5.407004 6.163884 3.059875 0.000000 1.996751 2.645560 3.298301 3.729490 4.288469 5.253382 5.657174 5.895186 2.170898 1.111216 3.269504 3.947133 4.774740 3.611991 3.533535 4.145984 4.532232 5.714597 5.797930 6.413354 6.108175 5.866516 6.979267 2.802870 1.807741 0.000000 4.495403 2.152583 4.923228 5.818455 6.019888 6.919783 7.088978 7.738727 2.260025 3.589852 1.087258 4.081421 3.708831 5.399401 6.419240 6.606668 5.745949 6.651124 7.687436 7.946191 6.838660 8.282248 8.591029 2.612626 3.773693 4.265021 0.000000 4.103263 2.151520 4.538637 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85933 0.93936 0.92627 0.99951 1.17036 1.26369 0.18302 0.38639 0.42227 1.13265 0.85901 0.97155 0.95356 1.00728 1.02098 1.31774 0.28870 0.28383 0.45830 1.17443 0.81383 0.74956 0.49114 0.80664 0.80633 0.92920 -0.02797 0.00504 0.00056 1.17428 0.81416 0.72452 0.64291 0.88474 0.92207 0.86411 0.11682 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-2.4851 2.0105 1.0382 3.3609 -88.1834 -75.6100 -76.1690 8.4289 1.8441 -2.1948 -8.1959 4.3774 3.8185 8.4289 1.8441 -2.1948 -59.6570 52.9155 16.5647 11.7099 37.4159 12.0000 7.6986 10.6914 3.0771 -3.7486 -3140.3374 -473.3877 -436.2696 67.5783 72.0090 -40.8454 -11.4509 37.6957 17.2597 -538.8975 -525.8097 -165.7775 0.5004 10.5309 -11.5406 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,8,6,7,4,5,11,10,9,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:29OOCCCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2;s1s9;s2s9;s3;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.764497 0.000000 1.494587 5.015795 0.000000 2.516410 5.571686 1.557184 0.000000 2.390836 6.134359 1.551704 2.547075 0.000000 3.882282 7.068879 2.571895 1.548337 2.978951 0.000000 3.802246 7.520271 2.570783 2.984119 1.545595 2.550556 0.000000 4.306204 7.893994 3.010166 2.557039 2.553669 1.546593 1.547306 0.000000 2.385632 1.513129 3.777084 4.452562 4.744000 5.966026 6.186167 6.613946 0.000000 1.474622 2.545882 2.513226 3.075504 3.777213 4.558812 5.059479 5.356944 1.513580 0.000000 3.362004 1.514564 4.671275 5.615142 5.531521 7.050904 6.983850 7.639244 1.494696 2.620064 0.000000 2.439174 5.218895 1.484296 2.507394 2.504493 3.104892 3.105786 3.706945 4.263146 2.960226 4.802293 0.000000 3.507677 5.659419 2.717578 3.590772 3.587782 3.955187 3.955915 4.599490 4.955074 3.743115 5.211964 1.233483 0.000000 2.850549 5.160340 2.202578 1.105633 3.513142 2.186074 3.990675 3.512508 4.288428 2.845641 5.452485 2.726930 3.599607 0.000000 2.634433 5.619051 2.156989 1.108291 2.787987 2.189679 3.369286 2.826994 4.409441 3.261974 5.725319 3.429320 4.588269 1.789953 0.000000 2.507095 6.175373 2.148490 2.785158 1.107241 3.365897 2.189314 2.827065 4.699350 3.929385 5.636029 3.423469 4.582552 3.793897 2.566812 0.000000 2.627914 6.124399 2.176776 3.500802 1.104281 3.985446 2.200916 3.520186 4.760777 4.010995 5.270851 2.707693 3.583644 4.349386 3.784267 1.783962 0.000000 4.266651 7.272733 2.853637 2.181272 3.397839 1.108201 2.837543 2.182714 6.290277 4.813025 7.220582 2.814767 3.352572 2.498799 3.099413 4.056038 4.229916 0.000000 4.679085 7.605923 3.522414 2.179183 3.979610 1.106750 3.513915 2.194128 6.577925 5.186394 7.768506 4.093611 4.887909 2.506927 2.512869 4.183727 5.028877 1.779058 0.000000 4.562656 8.310832 3.519275 3.981879 2.176719 3.512554 1.106619 2.193152 6.914086 5.924894 7.662271 4.095339 4.890823 5.032117 4.182430 2.510783 2.531621 3.851669 4.359080 0.000000 4.197556 7.740985 2.860149 3.409894 2.182500 2.841592 1.108202 2.183363 6.517025 5.319804 7.159411 2.824186 3.361082 4.242061 4.065419 3.100904 2.516522 2.679832 3.854271 1.778381 0.000000 4.458475 8.023103 3.424223 2.838920 2.837336 2.180854 2.181674 1.109862 6.678526 5.553467 7.814791 4.437729 5.462089 3.839566 2.658032 2.660353 3.847463 3.094294 2.500350 2.497355 3.094657 0.000000 5.371654 8.931550 4.012174 3.515932 3.513500 2.189020 2.191000 1.106767 7.683421 6.386591 8.675613 4.475278 5.184962 4.351206 3.841715 3.843288 4.364758 2.499235 2.541924 2.544838 2.498289 1.780779 0.000000 2.694481 2.201656 4.150449 4.697975 4.899590 6.222801 6.375374 6.739071 1.097556 2.220593 2.237548 4.934825 5.779147 4.663910 4.391944 4.602418 4.974495 6.716873 6.765897 7.000928 6.872226 6.622676 7.838823 0.000000 2.138686 2.710211 2.752734 3.419844 4.126938 4.733875 5.268777 5.641129 2.163811 1.108517 2.722484 2.597646 3.045308 3.032029 3.909801 4.540194 4.252943 4.729387 5.415438 6.201567 5.297858 6.034092 6.585198 3.121638 0.000000 2.137088 2.929133 2.852847 2.810189 4.203034 4.313935 5.328294 5.302952 2.161947 1.109295 3.461659 3.452014 4.276766 2.326607 2.859999 4.240575 4.678461 4.664576 4.722676 6.244303 5.666123 5.413818 6.310716 2.584077 1.802845 0.000000 4.105455 2.210888 5.487718 6.486068 6.149162 7.926574 7.652068 8.388189 2.248362 3.571742 1.096408 5.713651 6.145838 6.412917 6.488869 6.142738 5.783970 8.157285 8.657648 8.222324 7.884591 8.485560 9.441468 2.560756 3.793706 4.381103 0.000000 3.498285 2.210860 4.571805 5.650712 5.459040 6.971177 6.816502 7.574113 2.241134 2.827527 1.097145 4.369911 4.548124 5.473419 5.961657 5.772324 5.097747 6.978426 7.764905 7.525377 6.823883 7.899276 8.549397 3.163389 2.515502 3.783654 1.860959 0.000000 4.510674 6.227627 3.792289 4.596499 4.591501 4.829487 4.828197 5.481199 5.715136 4.594985 5.770945 2.308185 1.074726 4.501139 5.624045 5.616782 4.483956 4.071432 5.705771 5.706611 4.076487 6.410965 5.938517 6.620714 3.742432 5.135863 6.694124 4.962580 0.000000 1.6606292 0.3865789 0.3733227 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5707 LenP2D= 19470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.82D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.067074603197 -578.137834813140 -0.070760209943 -578.290062885266 -0.152228072126 -578.293979710595 -0.003916825329 -578.302006660201 -0.008026949606 -578.302471847274 -0.000465187074 -578.302590555121 -0.000118707847 -578.302597548071 -0.000006992950 -578.302714079873 -0.000116531802 -578.302714248235 -0.000000168362 -578.302714332367 -0.000000084132 -578.302714401996 -0.000000069629 -578.302714407814 -0.000000005818 -578.302714408629 -0.000000000815 -578.302714408717 -0.000000000088 -578.302714408720 -0.000000000002 -578.302714408719 0.000000000001 -578.302714409 17 5.760315203640e+02 -2.983639181758e+03 1.011566959680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.77696499e-01 7.90990076e-01 4.08439884e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002999278 -0.015940117 -0.009538288 0.031312622 -0.023719772 -0.001235397 -0.002098827 -0.013142495 -0.002061820 -0.002370383 -0.001449701 0.005231262 -0.005392901 0.000222240 -0.004288988 -0.004413319 0.004027015 0.007954721 -0.006189499 0.001246875 -0.007546089 -0.007085317 0.001095961 0.000874663 -0.005357526 0.007408638 0.005088996 0.005990632 -0.009901957 -0.000216421 -0.003159361 0.011027004 -0.003238645 -0.017465996 -0.037592041 0.007040190 0.006006900 0.021112005 -0.003501519 0.000813622 0.001889698 0.000174967 -0.001082413 0.000112805 -0.003799480 0.000409689 0.002305680 0.004301898 0.001434327 0.001577998 0.001873038 -0.000007344 0.000354348 -0.001034568 0.000259818 -0.000185088 0.000900282 -0.000079020 -0.000279009 -0.000547773 0.000140341 0.000676233 0.000937670 0.001176607 -0.001866945 0.000104921 -0.000695202 0.000784154 0.000155933 -0.001853710 0.001770036 0.000042441 0.002955363 0.001736563 0.003680126 0.004826864 0.006395633 0.002061419 -0.000499521 0.006301286 -0.005375804 -0.005025732 0.001524674 0.007811965 0.010448563 0.032508277 -0.005849701 0.037592041 0.008695201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.317300147445 -578.317307552422 -0.000007404977 -578.317307445109 0.000000107314 -578.317307588775 -0.000000143666 -578.317307593904 -0.000000005130 -578.317307594689 -0.000000000785 -578.317307595215 -0.000000000526 -578.317307595219 -0.000000000004 -578.317307595 8 5.753583588644e+02 -2.938152851419e+03 9.892602510713e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771373 -18.766889 -9.981894 -9.954429 -9.945870 -9.944803 -9.916924 -9.911420 -9.901489 -9.896707 -9.896150 -9.893565 -9.893066 -0.958597 -0.932542 -0.763970 -0.702524 -0.677875 -0.672765 -0.642649 -0.598141 -0.562843 -0.557129 -0.531746 -0.514648 -0.472802 -0.456334 -0.446128 -0.435163 -0.418360 -0.403177 -0.397831 -0.379881 -0.365664 -0.359348 -0.339837 -0.335776 -0.331321 -0.325402 -0.306386 -0.287999 -0.283916 -0.277936 -0.270300 -0.267749 -0.250057 -0.240113 -0.215397 -0.209744 -0.021256 0.002228 0.027474 0.038149 0.080072 0.087446 0.097870 0.102329 0.108119 0.109002 0.111811 0.112816 0.120339 0.134307 0.138211 0.150595 0.152889 0.157574 0.172436 0.178313 0.180331 0.184442 0.192258 0.194524 0.198171 0.206436 0.213959 0.228543 0.232949 0.240821 0.249246 0.273712 0.279622 0.285759 0.291130 0.300764 0.308510 0.311150 0.320233 0.327648 0.340909 0.344098 0.348800 0.354912 0.367026 0.372758 0.388787 0.409598 0.418600 0.421659 0.427961 0.435738 0.455760 0.465694 0.478053 0.489816 0.523176 0.539191 0.567198 0.578662 0.596366 0.621676 0.655503 0.677607 0.714087 0.744604 0.794283 0.802030 0.835166 0.853153 0.875240 0.890215 0.912718 0.941567 0.946156 0.963041 0.973235 0.988617 1.007582 1.028334 1.045844 1.052529 1.075421 1.113113 1.116897 1.127926 1.146651 1.173423 1.175053 1.185920 1.208575 1.236356 1.269634 1.296527 1.322622 1.350053 1.399130 1.459672 1.611648 1.831246 22.368476 22.421818 22.520147 22.564127 22.604245 22.616587 22.626453 22.663805 22.668328 22.683659 22.761693 41.477532 41.591184 29.118819 29.117027 15.960571 15.957028 15.957596 15.957738 15.949908 15.956214 15.956807 15.956486 15.958022 15.958284 15.958347 2.301912 2.441976 1.433064 1.596567 1.537343 1.634498 1.788040 1.794319 1.544792 1.372423 1.444459 1.265390 1.302376 1.394107 1.134104 1.203169 1.344077 1.057526 1.048990 1.299340 1.236273 1.306083 1.229208 1.314356 1.302644 1.785936 1.127422 1.689156 1.255520 1.374119 1.481691 1.711775 1.302756 1.350486 2.199660 2.310775 1.678931 1.386889 2.179644 2.033013 1.251475 1.262508 1.087927 1.336208 1.086442 1.174525 1.313004 1.153277 1.318587 1.179079 1.477412 1.514579 1.646435 1.174301 1.391364 1.426728 1.270714 1.443402 1.435001 1.395995 1.240483 1.114256 1.220942 1.124084 1.670450 1.346084 1.532826 1.517070 1.283280 1.537325 1.350120 1.815050 1.578234 1.383481 1.622039 1.393579 1.392975 1.538840 1.950148 1.535538 1.720578 1.828714 1.366917 2.013967 2.552459 2.099880 2.635659 2.547117 2.036472 2.049166 2.225636 2.202706 2.146855 2.057015 1.785645 1.897657 1.726809 1.757456 2.085326 2.248559 1.484159 2.021565 2.577943 2.584016 3.397339 3.096513 2.876046 2.762740 2.875537 2.934757 3.060865 2.967289 2.923902 3.031024 3.024075 3.005698 2.969074 2.770117 2.675181 2.667175 2.689082 2.645333 2.752904 2.655519 2.684282 2.773311 2.964719 2.731859 2.853923 2.778730 3.370106 2.952265 3.002652 2.965635 5.011444 5.389713 57.389399 57.406356 57.407707 57.395866 57.412822 57.405544 57.379113 57.372778 57.375212 57.388512 57.441976 105.849492 105.840686 5.753583588644D+02 PT4201.700S 2018-04-11T06:30:04.000+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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.282558 -0.293600 0.251252 -0.477709 -0.500260 -0.408811 -0.406353 -0.389432 -0.009670 -0.357180 -0.379888 0.250489 -0.547969 0.203803 0.223508 0.226879 0.225931 0.216012 0.203401 0.205200 0.214390 0.192380 0.206268 0.257678 0.195158 0.243586 0.220368 0.219955 0.297170 0.00000 -9.94480 -9.91692 -9.91142 -9.90149 -9.89671 -9.89615 -9.89356 -9.89307 -0.95860 -0.93254 -0.76397 -0.70252 -0.67787 -0.67276 -0.64265 -0.59814 -0.56284 -0.55713 -0.53175 -0.51465 -0.47280 -0.45633 -0.44613 -0.43516 -0.41836 -0.40318 -0.39783 -0.37988 -0.36566 -0.35935 -0.33984 -0.33578 -0.33132 -0.32540 -0.30639 -0.28800 -0.28392 -0.27794 -0.27030 -0.26775 -0.25006 -0.24011 -0.21540 -0.20974 -0.02126 0.00223 0.02747 0.03815 0.08007 0.08745 0.09787 0.10233 0.10812 0.10900 0.11181 0.11282 0.12034 0.13431 0.13821 0.15059 0.15289 0.15757 0.17244 0.17831 0.18033 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85926 0.94354 0.94990 0.95069 1.28533 1.15896 0.18910 0.45255 0.37588 1.13277 0.85893 0.97971 0.96401 1.05671 1.22098 1.02028 0.34119 0.40369 0.32643 1.17450 0.81385 0.74727 0.50963 0.76080 0.83187 0.91744 -0.05401 0.03763 -0.00125 1.17429 0.81418 0.72393 0.64894 0.87951 0.90187 0.87966 0.10783 0.19104 0.14533 1.17429 0.81414 0.72417 0.65645 0.86314 0.92555 0.87244 0.08055 0.22359 0.15410 1.17429 0.81423 0.72118 0.64212 0.84536 0.92077 0.89105 0.06530 0.20077 0.13162 1.17429 0.81427 0.72152 0.63322 0.85960 0.91044 0.88881 0.09689 0.18697 0.11663 1.17430 0.81428 0.72292 0.62910 0.89819 0.90044 0.85480 0.15233 0.17908 0.06263 1.17443 0.81403 0.76638 0.51847 0.78123 0.94532 0.83338 0.00042 0.13755 0.07245 1.17438 0.81411 0.74735 0.63702 0.78016 0.96533 0.85522 0.02197 0.16740 0.12394 1.17442 0.81424 0.76727 0.59737 0.87944 0.94089 0.77193 0.14150 0.16478 0.10084 1.17457 0.81384 0.76313 0.27560 0.79690 0.95028 0.78736 0.18168 -0.11641 0.15774 1.17453 0.81405 0.74167 0.57231 0.77372 0.97440 0.80585 0.24494 0.16917 0.26483 0.51509 0.26890 0.51055 0.27750 0.51080 0.27363 0.51269 0.25899 0.51230 0.26969 0.51415 0.28425 0.51460 0.28195 0.51264 0.26941 0.51316 0.29862 0.51490 0.27891 0.51579 0.24230 0.51081 0.27707 0.51486 0.28078 0.51400 0.26412 0.51312 0.26497 0.49912 0.21449 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.297646 -0.304691 0.262284 -0.466594 -0.488417 -0.406690 -0.402627 -0.388066 -0.043671 -0.286883 -0.352683 0.215307 -0.535478 0.216011 0.211950 0.215578 0.228321 0.218012 0.201601 0.203450 0.217953 0.188224 0.206189 0.241907 0.212119 0.204359 0.221878 0.221913 0.286392 0.00000 -9.91969858e-01 1.41575631e-01 -1.93304067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5213 0.3598 -0.4913 2.5938 -86.7371 -72.3045 -78.0112 2.7693 -7.1867 0.0967 -7.7195 6.7131 1.0064 2.7693 -7.1867 0.0967 -50.1849 40.2074 -3.1461 9.9275 11.2842 -40.8616 7.0053 2.4707 3.0782 1.6944 -3465.0870 -444.7626 -456.3693 70.9246 -114.0276 11.9200 25.9317 62.5287 0.0204 -613.9231 -578.1970 -178.9485 16.2380 16.3938 8.5969 0 -578.3173076 8.099E-9 1.095E-5 -5.7392576,4.9910198,0.7482378,2.0588864,-5.3431103,0.0719235 C01 [X(C11H16O2)] -0.9919699 0.1415756 -0.1933041 @ -0.000051877 0.000009664 -0.000021715 -0.000014881 -0.000007602 0.000007585 0.000039167 -0.000007216 -0.000001795 -0.000016782 0.000000884 -0.000002526 -0.000002522 0.000005779 0.000005782 0.000012251 -0.000010444 -0.000010160 -0.000005096 -0.000004932 0.000008773 0.000001828 0.000003008 -0.000005313 0.000010149 0.000004051 0.000020530 0.000044071 0.000007955 0.000022001 0.000005045 0.000004267 -0.000015695 -0.000002838 0.000003490 0.000003905 -0.000006043 -0.000003520 0.000003026 0.000002155 -0.000004148 0.000001230 0.000005291 -0.000003915 -0.000004702 0.000003232 0.000001350 -0.000005458 -0.000000850 0.000004108 -0.000003415 -0.000003017 -0.000001991 0.000002229 -0.000000602 -0.000004434 -0.000000613 0.000002525 0.000003381 -0.000004296 -0.000002006 0.000003428 -0.000000042 -0.000001555 -0.000002895 -0.000003767 -0.000001007 -0.000003898 -0.000004061 0.000007995 0.000001607 -0.000004731 -0.000009582 0.000005518 -0.000003141 -0.000009030 -0.000008881 -0.000004386 -0.000002237 0.000005168 0.000003976 -0.000003346 0.000003915 0.000009653 -0.000000440 -0.000003697 0.000007126 164.11649999999997 AuxInfo=1/0/N:13,12,8,6,7,4,5,11,10,9,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:29OOCCCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2;s1s9;s2s9;s3;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000291423 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,8,6,7,4,5,11,10,9,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:29OOCCCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2;s1s9;s2s9;s3;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21813.inp" -scrdir="/scratch/" chk=000291423-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291423 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000242 0.000054 0.123072 0.032130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.585082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.2169346995 162 376 162 49 49 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 29 29 29 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,8,6,7,4,5,11,10,9,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:29OOCCCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2;s1s9;s2s9;s3;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.764497 0.000000 1.494587 5.015795 0.000000 2.516411 5.571686 1.557184 0.000000 2.390837 6.134359 1.551704 2.547075 0.000000 3.882282 7.068878 2.571895 1.548337 2.978950 0.000000 3.802246 7.520271 2.570783 2.984119 1.545595 2.550556 0.000000 4.306204 7.893993 3.010166 2.557038 2.553668 1.546594 1.547305 0.000000 2.385632 1.513129 3.777084 4.452562 4.744001 5.966026 6.186167 6.613946 0.000000 1.474623 2.545881 2.513226 3.075504 3.777214 4.558812 5.059479 5.356944 1.513579 0.000000 3.362003 1.514564 4.671274 5.615142 5.531521 7.050903 6.983850 7.639244 1.494696 2.620064 0.000000 2.439174 5.218895 1.484295 2.507394 2.504493 3.104892 3.105785 3.706944 4.263146 2.960227 4.802293 0.000000 3.507678 5.659419 2.717578 3.590773 3.587782 3.955187 3.955915 4.599490 4.955074 3.743116 5.211964 1.233484 0.000000 2.850550 5.160340 2.202577 1.105633 3.513141 2.186073 3.990674 3.512508 4.288428 2.845641 5.452485 2.726930 3.599607 0.000000 2.634434 5.619051 2.156989 1.108291 2.787987 2.189678 3.369286 2.826994 4.409441 3.261974 5.725319 3.429320 4.588269 1.789953 0.000000 2.507095 6.175372 2.148490 2.785158 1.107241 3.365897 2.189314 2.827065 4.699350 3.929385 5.636029 3.423469 4.582552 3.793896 2.566812 0.000000 2.627914 6.124399 2.176776 3.500802 1.104281 3.985447 2.200916 3.520185 4.760777 4.010995 5.270850 2.707693 3.583645 4.349385 3.784267 1.783962 0.000000 4.266652 7.272733 2.853638 2.181272 3.397838 1.108201 2.837543 2.182714 6.290277 4.813025 7.220582 2.814767 3.352572 2.498799 3.099413 4.056038 4.229916 0.000000 4.679086 7.605922 3.522414 2.179183 3.979610 1.106750 3.513915 2.194129 6.577925 5.186394 7.768505 4.093611 4.887910 2.506927 2.512869 4.183728 5.028877 1.779058 0.000000 4.562656 8.310832 3.519275 3.981879 2.176719 3.512554 1.106619 2.193152 6.914085 5.924894 7.662270 4.095338 4.890823 5.032116 4.182430 2.510783 2.531621 3.851669 4.359080 0.000000 4.197556 7.740985 2.860149 3.409894 2.182500 2.841593 1.108202 2.183363 6.517026 5.319805 7.159411 2.824186 3.361082 4.242061 4.065419 3.100904 2.516522 2.679833 3.854272 1.778380 0.000000 4.458475 8.023103 3.424223 2.838920 2.837335 2.180855 2.181674 1.109862 6.678527 5.553467 7.814790 4.437729 5.462089 3.839566 2.658032 2.660353 3.847463 3.094294 2.500350 2.497355 3.094657 0.000000 5.371655 8.931551 4.012175 3.515932 3.513500 2.189021 2.191000 1.106768 7.683421 6.386592 8.675613 4.475278 5.184963 4.351205 3.841716 3.843289 4.364758 2.499236 2.541924 2.544838 2.498290 1.780778 0.000000 2.694480 2.201656 4.150449 4.697975 4.899590 6.222800 6.375374 6.739071 1.097556 2.220592 2.237547 4.934825 5.779147 4.663911 4.391944 4.602418 4.974495 6.716873 6.765897 7.000928 6.872226 6.622677 7.838823 0.000000 2.138687 2.710210 2.752734 3.419844 4.126938 4.733875 5.268778 5.641129 2.163810 1.108517 2.722484 2.597646 3.045309 3.032030 3.909801 4.540194 4.252943 4.729388 5.415438 6.201567 5.297858 6.034092 6.585199 3.121637 0.000000 2.137087 2.929133 2.852846 2.810189 4.203034 4.313934 5.328294 5.302951 2.161947 1.109294 3.461659 3.452014 4.276766 2.326607 2.859998 4.240574 4.678461 4.664576 4.722676 6.244302 5.666122 5.413818 6.310716 2.584077 1.802845 0.000000 4.105455 2.210888 5.487718 6.486068 6.149163 7.926574 7.652068 8.388189 2.248362 3.571742 1.096408 5.713652 6.145839 6.412917 6.488869 6.142738 5.783970 8.157285 8.657648 8.222324 7.884592 8.485560 9.441469 2.560756 3.793706 4.381104 0.000000 3.498285 2.210860 4.571804 5.650712 5.459040 6.971177 6.816501 7.574112 2.241133 2.827526 1.097145 4.369911 4.548124 5.473418 5.961657 5.772323 5.097747 6.978426 7.764905 7.525377 6.823883 7.899276 8.549397 3.163389 2.515501 3.783654 1.860959 0.000000 4.510675 6.227626 3.792289 4.596499 4.591501 4.829487 4.828197 5.481199 5.715135 4.594985 5.770945 2.308186 1.074726 4.501139 5.624045 5.616783 4.483957 4.071433 5.705772 5.706611 4.076487 6.410965 5.938518 6.620714 3.742432 5.135863 6.694124 4.962580 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,8,6,7,4,5,11,10,9,3,2,1/E:(4,5)(6,7)/CRV:1.2,2.2/rA:29OOCCCCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2;s1s9;s2s9;s3;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6606291 0.3865789 0.3733227 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= 6105 NPrTT= 30702 LenC2= 5707 LenP2D= 19470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.82D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.097130705431 -578.162869339681 -0.065738634250 -578.303929254481 -0.141059914800 -578.306480382475 -0.002551127994 -578.316553482132 -0.010073099657 -578.317047867057 -0.000494384925 -578.317155748734 -0.000107881677 -578.317166480143 -0.000010731409 -578.317168551690 -0.000002071547 -578.317302181180 -0.000133629490 -578.317302308712 -0.000000127532 -578.317302298564 0.000000010148 -578.317302327686 -0.000000029122 -578.317302333797 -0.000000006111 -578.317302333965 -0.000000000168 -578.317302334028 -0.000000000063 -578.317302334021 0.000000000007 -578.317302334 17 5.753584173537e+02 -2.938152835715e+03 9.892601813277e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 1.57D+02 5.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 7.48D+01 2.12D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 8.34D-01 1.97D-01. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 2.40D-04 2.50D-03. 44 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 3.09D-08 2.68D-05. 3 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 1.74D-12 1.77D-07. 1 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 7.51D-16 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.055 -4.660 119.714 -0.470 -2.792 99.624 183.473 -6.578 226.400 4.943 -14.933 168.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1236.300S 2018-04-11T06:35:21.000+02:00 -18.77137 -18.76690 -9.98189 -9.95443 -9.94587 -9.94480 -9.91692 -9.91142 -9.90148 -9.89671 -9.89615 -9.89356 -9.89307 -0.95860 -0.93255 -0.76397 -0.70253 -0.67787 -0.67276 -0.64265 -0.59814 -0.56284 -0.55713 -0.53175 -0.51465 -0.47280 -0.45634 -0.44613 -0.43516 -0.41836 -0.40318 -0.39783 -0.37988 -0.36567 -0.35935 -0.33983 -0.33578 -0.33132 -0.32540 -0.30639 -0.28800 -0.28392 -0.27794 -0.27030 -0.26775 -0.25006 -0.24011 -0.21540 -0.20975 -0.02125 0.00222 0.02748 0.03815 0.08007 0.08744 0.09787 0.10233 0.10812 0.10900 0.11182 0.11282 0.12034 0.13430 0.13821 0.15059 0.15289 0.15757 0.17244 0.17831 0.18033 0.18444 0.19226 0.19452 0.19817 0.20643 0.21396 0.22854 0.23295 0.24082 0.24925 0.27372 0.27960 0.28576 0.29113 0.30076 0.30852 0.31115 0.32023 0.32764 0.34091 0.34409 0.34879 0.35491 0.36703 0.37275 0.38880 0.40960 0.41859 0.42165 0.42795 0.43573 0.45574 0.46570 0.47804 0.48981 0.52316 0.53922 0.56722 0.57865 0.59634 0.62173 0.65550 0.67761 0.71411 0.74460 0.79429 0.80203 0.83516 0.85315 0.87524 0.89022 0.91271 0.94156 0.94615 0.96304 0.97322 0.98861 1.00759 1.02834 1.04585 1.05253 1.07542 1.11311 1.11690 1.12792 1.14665 1.17342 1.17506 1.18592 1.20856 1.23635 1.26964 1.29653 1.32261 1.35006 1.39913 1.45967 1.61166 1.83125 22.36848 22.42182 22.52015 22.56413 22.60425 22.61659 22.62646 22.66381 22.66833 22.68366 22.76169 41.47753 41.59117 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.297630 -0.304708 0.262263 -0.466791 -0.488261 -0.406564 -0.402748 -0.388027 -0.043631 -0.286829 -0.352677 0.215375 -0.535551 0.216038 0.211959 0.215559 0.228322 0.217974 0.201587 0.203454 0.217963 0.188216 0.206190 0.241896 0.212090 0.204328 0.221880 0.221903 0.286420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.297630 -0.304708 0.262263 -0.038794 -0.044380 0.012997 0.018668 0.006379 0.198265 0.129588 0.091107 0.215375 -0.249132 0.00000 9.84253277e-01 1.51034650e-01 2.23071544e-01 1.35054837e+02 -4.65962311e+00 1.19713589e+02 -4.70391458e-01 -2.79188263e+00 9.96237162e+01 -6.1478 -3.5824 -0.0006 0.0004 0.0007 13.2225 22.4142 38.9773 95.5787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2772 38.7820 95.4961 100.4658 113.4443 128.8415 188.8148 233.4401 242.5727 271.4667 311.3561 372.3186 387.3193 404.9860 431.2336 453.4553 507.0844 544.3975 626.1771 630.9698 661.2972 665.1741 751.9089 786.3041 794.6220 821.7640 845.0624 890.7708 892.7323 915.8251 936.4221 943.2699 969.4254 989.8825 1018.0841 1026.6723 1048.7024 1071.3651 1095.7672 1098.0462 1110.9979 1133.7631 1140.7478 1164.1040 1203.8736 1212.5148 1239.1669 1251.6763 1265.1519 1280.8680 1306.6750 1327.6472 1337.4941 1342.1556 1347.4565 1355.8052 1410.0679 1458.1960 1463.9037 1464.1135 1473.2196 1476.0236 1479.3377 1487.9017 2120.2616 2962.8900 2968.7595 2981.1966 2982.3919 2986.0863 2998.1204 3022.4824 3034.0397 3038.5467 3046.4236 3055.4582 3068.4568 3070.9202 3109.1893 3177.3743 3424.2295 2.9737 4.6646 3.8236 3.6419 3.6117 3.2540 3.6249 2.5535 2.5903 5.4327 2.2350 3.1420 2.3491 2.6302 3.4321 3.6208 2.0318 4.4625 3.9757 1.2226 4.4089 1.2593 7.2056 1.4743 4.1439 2.2064 2.1275 2.5747 1.2442 2.2686 1.4313 2.0455 1.7636 4.2771 3.7650 1.4114 1.8599 1.4052 1.4765 1.3688 1.3205 1.7534 1.5783 2.3151 1.3099 1.9729 1.4382 1.3313 1.2531 1.6115 1.3793 1.4027 1.3689 1.4549 1.3796 1.4354 1.9602 1.0838 1.0889 1.0857 1.0864 1.2185 1.0970 1.1059 6.0365 1.0554 1.0633 1.0613 1.0614 1.0621 1.0629 1.1059 1.0957 1.1000 1.1016 1.1032 1.0530 1.1019 1.0916 1.1191 1.1584 0.0008 0.0041 0.0205 0.0217 0.0274 0.0318 0.0761 0.0820 0.0898 0.2359 0.1277 0.2566 0.2076 0.2542 0.3760 0.4387 0.3078 0.7792 0.9185 0.2868 1.1360 0.3283 2.4002 0.5370 1.5416 0.8779 0.8951 1.2037 0.5842 1.1211 0.7395 1.0723 0.9765 2.4693 2.2992 0.8765 1.2052 0.9503 1.0445 0.9724 0.9603 1.3279 1.2101 1.8484 1.1185 1.7089 1.3012 1.2289 1.1818 1.5577 1.3875 1.4567 1.4428 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