Gaussian 09 GINC-KIMIK2020 CBGUSER 000251262 EM64L-G09RevD.01 9-Feb-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 160.08319999999998 0 1 AuxInfo=1/0/N:9,10,12,11,7,6,5,8,4,3,2,1/E:(1,2)/CRV:8.3,10.1/rA:28OOO1OCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s5;s5;s2;s4s11;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19351.inp" -scrdir="/scratch/" chk=000251262.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 6 8 7 11 8 12 28 8 9 10 13 7 14 15 16 17 18 19 20 21 22 23 12 24 25 26 27 1.4563 1.3838 1.4474 1.4481 1.2047 1.4318 0.9815 1.5236 1.528 1.5279 1.1223 1.527 1.1018 1.1126 1.1029 1.1056 1.0966 1.0995 1.0965 1.0966 1.0968 1.0994 1.5312 1.1029 1.1042 1.106 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 12 8 8 8 9 9 10 1 1 1 7 7 14 2 2 2 6 6 16 1 1 3 5 5 5 18 18 19 5 5 5 21 21 22 2 2 2 12 12 24 4 4 4 11 11 26 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 11 28 9 10 13 10 13 13 7 14 15 14 15 15 6 16 17 16 17 17 3 5 5 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 118.5944 113.9186 109.8551 108.3377 108.4012 108.8987 112.4326 109.3762 109.3269 106.3299 104.1732 110.6296 113.6063 111.386 110.3918 103.4294 108.8708 110.1558 112.9001 111.4093 109.8707 121.7753 107.6059 130.6145 111.0049 111.6342 111.8066 107.2369 107.4947 107.4297 111.0233 111.7699 111.6628 107.4505 107.2519 107.4481 103.475 109.1779 109.7144 112.4241 111.7468 110.0766 110.6826 103.0373 109.7136 112.0529 110.9251 110.158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 11 11 11 7 7 7 28 28 28 9 9 10 10 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 14 14 14 15 15 15 2 2 2 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 6 6 6 8 8 7 7 7 11 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 14 15 3 5 6 16 17 12 24 25 11 26 27 1 3 1 3 1 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 16 17 2 16 17 2 16 17 4 26 27 4 26 27 4 26 27 120.5746 -119.1355 -0.5105 2.2299 -178.4568 173.6882 -66.02 54.5173 178.7334 -61.3561 59.3547 65.9605 -174.0816 -56.7771 119.0237 -61.7453 -118.7043 60.5267 0.1484 179.3793 177.8498 58.262 -62.1198 58.0734 -61.5143 178.1038 -63.5772 176.835 56.4532 -177.6141 62.4239 -57.9758 -57.8746 -177.8367 61.7636 63.8041 -56.1579 -176.5576 -130.1556 112.3384 -11.8524 115.86 -1.646 -125.8368 -9.5569 -127.0629 108.7463 -96.0439 149.5567 25.9862 146.2901 31.8908 -91.6798 21.9282 -92.4712 143.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 4907 LenP2D= 16260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.22D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00161 0.00203 0.00292 0.00330 0.00390 0.00463 0.00862 0.00954 0.02455 0.04032 0.04369 0.04745 0.05174 0.05509 0.05541 0.05555 0.05573 0.05664 0.05692 0.05705 0.05738 0.05790 0.05879 0.05962 0.06161 0.10911 0.11043 0.11226 0.11753 0.13280 0.13403 0.13671 0.13768 0.15498 0.15865 0.15994 0.16007 0.16076 0.16382 0.16856 0.16931 0.17503 0.21928 0.22203 0.22514 0.23742 0.24834 0.25251 0.26546 0.28834 0.29477 0.30032 0.30621 0.31382 0.32199 0.32379 0.32842 0.32865 0.33069 0.33211 0.33368 0.33434 0.33594 0.33734 0.33812 0.33872 0.34052 0.34067 0.34138 0.34176 0.36051 0.38691 0.41394 0.42796 0.49536 0.51608 0.92389 RFO step: Lambda=-1.84816860D-08. 1 2 3 0.00188740 0.00000232 0.00000000 0.00000118 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.81394 2.65291 2.76948 2.78562 2.36461 2.76800 1.87569 2.88176 2.92385 2.93748 2.08738 2.88439 2.08606 2.08551 2.09871 2.09836 2.08760 2.08622 2.08770 2.08743 2.08753 2.08736 2.88878 2.10109 2.09953 2.08400 2.09810 2.02000 1.97148 1.86133 1.92070 1.89786 1.88055 1.94085 1.92193 1.90070 1.83974 1.91333 1.91353 1.95184 1.94927 1.89543 1.84793 1.93301 1.93074 1.93100 1.92714 1.89422 2.13770 1.94122 2.20401 1.91947 1.92471 1.94775 1.89611 1.88837 1.88616 1.91439 1.94705 1.92687 1.88855 1.89212 1.89358 1.84396 1.92592 1.91515 1.94406 1.92753 1.90656 1.93856 1.84926 1.93847 1.92628 1.90796 1.90250 -3.12348 -1.02002 1.05918 -0.01549 3.10309 3.13416 -1.05502 1.04601 3.03428 -1.14549 0.95624 0.89540 2.98759 -1.23202 2.33734 -0.82833 -1.81604 1.30147 0.24152 -2.92416 3.09000 0.99924 -1.09734 0.98590 -1.10486 3.08175 -1.12259 3.06983 0.97325 3.12896 1.03672 -1.07024 -1.03671 -3.12896 1.04727 1.08422 -1.00803 -3.11498 -3.13625 1.05162 -1.04575 1.06893 -1.02638 -3.12375 -1.05938 3.12849 1.03112 -1.08102 -3.12674 1.06408 3.11063 1.06492 -1.02745 0.98878 -1.05693 3.13388 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -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 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 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 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00002 0.00006 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00009 0.00013 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00019 -0.00019 -0.00001 -0.00004 0.00022 -0.00017 0.00002 -0.00005 0.00007 -0.00011 0.00009 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00008 0.00004 0.00004 0.00001 -0.00002 -0.00010 0.00005 0.00006 -0.00002 -0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00168 -0.00183 -0.00183 -0.00035 -0.00080 -0.00071 -0.00074 -0.00076 0.00047 0.00046 0.00046 0.00008 0.00005 0.00002 0.00325 0.00277 0.00319 0.00271 0.00288 0.00241 -0.00119 -0.00119 -0.00114 -0.00104 -0.00105 -0.00100 -0.00095 -0.00095 -0.00090 -0.00065 -0.00059 -0.00071 -0.00057 -0.00051 -0.00063 -0.00044 -0.00038 -0.00050 -0.00105 -0.00101 -0.00103 -0.00094 -0.00090 -0.00093 -0.00091 -0.00087 -0.00090 -0.00008 -0.00004 -0.00003 -0.00007 -0.00003 -0.00002 -0.00007 -0.00003 -0.00003 0.00010 -0.00015 -0.00004 -0.00004 0.00003 0.00002 -0.00002 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00006 0.00007 -0.00005 0.00005 0.00007 -0.00006 0.00000 0.00000 -0.00004 -0.00003 -0.00005 -0.00001 0.00008 0.00004 0.00001 0.00002 0.00000 -0.00006 0.00003 -0.00001 -0.00002 0.00007 -0.00006 0.00004 -0.00007 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00005 0.00000 0.00005 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00038 0.00033 0.00033 0.00041 0.00028 -0.00079 -0.00084 -0.00084 -0.00016 -0.00020 -0.00018 -0.00003 -0.00001 0.00001 0.00006 -0.00008 -0.00001 -0.00015 0.00005 -0.00009 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00005 0.00007 0.00006 -0.00028 -0.00027 -0.00025 -0.00035 -0.00035 -0.00032 -0.00039 -0.00038 -0.00036 -0.00022 -0.00023 -0.00019 -0.00016 -0.00016 -0.00013 -0.00027 -0.00027 -0.00024 0.00008 0.00006 0.00006 0.00012 0.00010 0.00010 0.00009 0.00007 0.00007 0.00007 -0.00009 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00009 0.00017 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00007 0.00014 -0.00015 0.00006 -0.00010 0.00022 -0.00017 -0.00002 -0.00008 0.00001 -0.00012 0.00017 0.00003 0.00001 0.00000 0.00000 -0.00007 0.00007 -0.00001 0.00000 0.00006 -0.00007 0.00005 -0.00014 0.00004 0.00003 0.00000 0.00002 -0.00010 0.00004 0.00001 -0.00002 0.00002 0.00005 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00130 -0.00150 -0.00150 0.00007 -0.00052 -0.00150 -0.00158 -0.00159 0.00031 0.00026 0.00028 0.00005 0.00004 0.00003 0.00331 0.00270 0.00317 0.00256 0.00292 0.00232 -0.00119 -0.00118 -0.00113 -0.00103 -0.00102 -0.00097 -0.00090 -0.00088 -0.00084 -0.00093 -0.00086 -0.00096 -0.00091 -0.00085 -0.00095 -0.00082 -0.00076 -0.00086 -0.00127 -0.00123 -0.00123 -0.00110 -0.00106 -0.00105 -0.00118 -0.00114 -0.00114 0.00000 0.00002 0.00002 0.00005 0.00007 0.00007 0.00002 0.00004 0.00004 2.81401 2.65283 2.76947 2.78561 2.36463 2.76802 1.87568 2.88175 2.92376 2.93765 2.08737 2.88438 2.08607 2.08548 2.09870 2.09836 2.08760 2.08621 2.08770 2.08743 2.08753 2.08735 2.88877 2.10110 2.09952 2.08402 2.09809 2.02002 1.97149 1.86140 1.92084 1.89771 1.88061 1.94075 1.92214 1.90053 1.83972 1.91325 1.91354 1.95172 1.94944 1.89547 1.84794 1.93300 1.93075 1.93093 1.92721 1.89421 2.13770 1.94128 2.20394 1.91952 1.92457 1.94778 1.89614 1.88837 1.88618 1.91429 1.94709 1.92689 1.88853 1.89214 1.89363 1.84396 1.92589 1.91516 1.94403 1.92756 1.90659 1.93855 1.84925 1.93848 1.92628 1.90798 1.90250 -3.12478 -1.02152 1.05769 -0.01542 3.10257 3.13266 -1.05661 1.04442 3.03459 -1.14523 0.95652 0.89546 2.98762 -1.23198 2.34065 -0.82564 -1.81286 1.30404 0.24444 -2.92184 3.08881 0.99806 -1.09847 0.98487 -1.10588 3.08077 -1.12349 3.06895 0.97242 3.12804 1.03585 -1.07120 -1.03762 -3.12981 1.04632 1.08340 -1.00879 -3.11584 -3.13752 1.05038 -1.04697 1.06783 -1.02745 -3.12480 -1.06056 3.12734 1.02999 -1.08102 -3.12672 1.06410 3.11069 1.06499 -1.02738 0.98881 -1.05689 3.13393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.009141 0.001887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.026658e-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 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 6 8 7 11 8 12 28 8 9 10 13 7 14 15 16 17 18 19 20 21 22 23 12 24 25 26 27 1.4891 1.4039 1.4655 1.4741 1.2513 1.4648 0.9926 1.525 1.5472 1.5544 1.1046 1.5264 1.1039 1.1036 1.1106 1.1104 1.1047 1.104 1.1048 1.1046 1.1047 1.1046 1.5287 1.1118 1.111 1.1028 1.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 12 8 8 8 9 9 10 1 1 1 7 7 14 2 2 2 6 6 16 1 1 3 5 5 5 18 18 19 5 5 5 21 21 22 2 2 2 12 12 24 4 4 4 11 11 26 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 11 28 9 10 13 10 13 13 7 14 15 14 15 15 6 16 17 16 17 17 3 5 5 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 115.7373 112.9577 106.6465 110.048 108.7394 107.7476 111.2028 110.1184 108.9022 105.4093 109.6256 109.6374 111.8322 111.685 108.6002 105.8785 110.7531 110.6234 110.6383 110.4171 108.5307 122.4813 111.2236 126.2803 109.9773 110.2779 111.5977 108.639 108.1956 108.069 109.6866 111.5577 110.4017 108.2059 108.4107 108.4944 105.6509 110.347 109.7301 111.3865 110.4395 109.238 111.071 105.9551 111.0663 110.3678 109.3183 109.0052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 11 11 11 7 7 7 28 28 28 9 9 10 10 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 14 14 14 15 15 15 2 2 2 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 6 6 6 8 8 7 7 7 11 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 7 14 15 3 5 6 16 17 12 24 25 11 26 27 1 3 1 3 1 3 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 16 17 2 16 17 2 16 17 4 26 27 4 26 27 4 26 -178.9622 -58.4427 60.6867 -0.8876 177.7938 179.574 -60.4483 59.9322 173.8512 -65.6316 54.7887 51.3029 171.176 -70.5893 133.9198 -47.4601 -104.0512 74.5689 13.8378 -167.542 177.044 57.2523 -62.8729 56.488 -63.3038 176.571 -64.3198 175.8885 55.7633 179.2764 59.3994 -61.3202 -59.399 -179.276 60.0044 62.1213 -57.7557 -178.4753 -179.694 60.2533 -59.9169 61.2453 -58.8074 -178.9776 -60.6981 179.2492 59.079 -61.938 -179.149 60.9672 178.2262 61.0153 -58.8686 56.6531 -60.5578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:9,10,12,11,7,6,5,8,4,3,2,1/E:(1,2)/CRV:8.3,10.1/rA:28OOO1OCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s5;s5;s2;s4s11;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.411368 0.000000 2.263178 4.077814 0.000000 6.530984 3.132457 6.862628 0.000000 2.347718 5.388471 2.482443 8.462419 0.000000 1.456302 2.335229 2.727452 5.320461 3.730498 0.000000 2.388118 1.447380 3.814656 4.404577 4.542204 1.527015 0.000000 1.383799 4.119790 1.204715 7.151509 1.523627 2.442278 3.453558 0.000000 3.401503 5.782699 3.075778 8.685827 1.527998 4.653244 5.154042 2.474093 0.000000 3.399518 6.577325 3.068981 9.624541 1.527927 4.670604 5.755358 2.475025 2.539910 0.000000 4.591988 1.448131 5.308054 2.437883 6.413968 3.684408 2.427260 5.297482 6.577526 7.729162 0.000000 5.660389 2.339894 5.867540 1.431785 7.379239 4.644408 3.691574 6.143820 7.444506 8.608266 1.531214 0.000000 2.319986 5.480342 3.322910 8.598106 1.122275 3.773090 4.401632 2.165322 2.175348 2.174645 6.424508 7.568225 0.000000 2.029877 3.090473 3.428302 5.805852 4.256201 1.101752 2.212027 3.096041 5.401902 4.959353 4.406861 5.359244 4.171404 0.000000 2.121448 2.307931 2.271685 5.052892 4.007820 1.112635 2.192901 2.516631 4.795001 4.820567 3.742281 4.355433 4.337977 1.818263 0.000000 3.108174 2.084170 4.787043 4.465023 5.339257 2.204244 1.102854 4.344677 6.061747 6.495003 2.726978 4.052052 5.026882 2.397545 2.992100 0.000000 2.381771 2.102419 3.896213 4.968886 4.142467 2.187869 1.105634 3.339619 4.534296 5.521035 2.658786 4.042560 3.906111 2.986807 2.876934 1.807657 0.000000 4.287283 6.802971 4.100142 9.710075 2.176848 5.623442 6.091439 3.443989 1.096639 2.790011 7.538175 8.453802 2.542464 6.299196 5.841920 6.934330 5.397056 0.000000 3.904451 5.966444 2.874235 8.716019 2.186850 4.979980 5.573113 2.720706 1.099453 2.827462 6.787303 7.449108 3.105195 5.782769 4.872580 6.570335 5.064377 1.768041 0.000000 3.372044 5.243856 3.376197 8.046912 2.186785 4.491420 4.665957 2.753515 1.096549 3.499644 5.847003 6.760006 2.508275 5.355754 4.701931 5.572810 3.891179 1.768624 1.770158 0.000000 4.286722 7.503734 4.094227 10.574683 2.177005 5.639014 6.618939 3.444731 2.788744 1.096624 8.581282 9.514405 2.543428 5.917619 5.863667 7.324934 6.265889 2.589869 3.167764 3.793442 0.000000 3.369303 6.658434 3.368765 9.706652 2.186459 4.523624 5.745580 2.756754 3.499533 1.096802 7.900370 8.815662 2.505160 4.565633 4.748938 6.354168 5.668439 3.793160 3.841857 4.348356 1.768317 0.000000 3.900634 6.775289 2.864614 9.695994 2.187065 4.994480 6.159277 2.719974 2.829780 1.099351 7.960926 8.666890 3.104733 5.346379 4.896335 6.990161 6.005888 3.173247 2.674275 3.842599 1.768118 1.770488 0.000000 4.583418 2.088714 5.311309 3.338480 6.112741 4.000229 2.694645 5.190256 6.065525 7.527209 1.102876 2.202117 6.092743 4.853591 4.147175 3.142576 2.452448 6.956903 6.318841 5.214802 8.286810 7.824608 7.798354 0.000000 5.047909 2.096488 6.093942 2.506068 7.029084 4.074725 2.687907 5.958333 7.314078 8.340192 1.104236 2.194738 6.890262 4.584327 4.328911 2.520972 2.998500 8.232962 7.635200 6.577292 9.175063 8.412925 8.669790 1.808806 0.000000 6.455612 3.277114 6.593247 1.996928 7.993914 5.575282 4.535224 6.860674 7.870288 9.284361 2.199907 1.106008 8.187282 6.357099 5.306156 4.907669 4.680034 8.832103 7.846623 7.095245 10.136485 9.586897 9.330955 2.432913 2.782500 0.000000 5.407335 2.358276 5.217409 2.085149 6.997327 4.406331 3.791911 5.685341 7.056496 8.120192 2.187250 1.107975 7.339659 5.170292 3.870866 4.360412 4.209259 8.105732 6.921798 6.483477 9.064512 8.349512 8.054050 2.771925 3.049042 1.815338 0.000000 6.196198 2.936981 6.565395 0.981548 8.246482 4.873316 4.135339 6.870043 8.632783 9.315396 2.672909 1.992005 8.380174 5.215510 4.585746 4.119788 4.886163 9.678370 8.675231 8.089118 10.304176 9.297795 9.386387 3.722637 2.662634 2.837436 2.336651 0.000000 2.2425539 0.2933089 0.2860206 -9.95071 -9.95058 -9.94294 -9.93974 -9.91954 -9.88874 -9.88806 -1.02687 -0.95552 -0.94443 -0.92978 -0.74385 -0.71138 -0.66091 -0.62690 -0.59824 -0.55875 -0.54751 -0.49888 -0.46551 -0.45880 -0.45246 -0.42972 -0.42260 -0.41039 -0.39998 -0.39060 -0.38607 -0.36699 -0.36106 -0.34879 -0.34567 -0.33342 -0.32321 -0.30672 -0.30099 -0.29000 -0.28259 -0.26638 -0.25413 -0.23134 -0.21937 -0.20844 -0.03154 0.03420 0.05475 0.07261 0.09221 0.10007 0.10303 0.11357 0.11766 0.11956 0.12467 0.13137 0.13767 0.14548 0.14779 0.15930 0.16636 0.17543 0.18512 0.18711 0.19300 0.20651 0.21478 0.21762 0.23207 0.23411 0.23765 0.24449 0.25953 0.27529 0.28302 0.28782 0.30214 0.31202 0.31540 0.32878 0.33238 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141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79753 -18.76731 -18.76007 -18.75047 -10.02130 -9.95071 -9.95058 -9.94294 -9.93974 -9.91954 -9.88874 -9.88806 -1.02687 -0.95552 -0.94443 -0.92978 -0.74385 -0.71138 -0.66091 -0.62690 -0.59824 -0.55875 -0.54751 -0.49888 -0.46551 -0.45880 -0.45246 -0.42972 -0.42260 -0.41039 -0.39998 -0.39060 -0.38607 -0.36699 -0.36106 -0.34879 -0.34567 -0.33342 -0.32321 -0.30672 -0.30099 -0.29000 -0.28259 -0.26638 -0.25413 -0.23134 -0.21937 -0.20844 -0.03154 0.03420 0.05475 0.07261 0.09221 0.10007 0.10303 0.11357 0.11766 0.11956 0.12467 0.13137 0.13767 0.14548 0.14779 0.15930 0.16636 0.17543 0.18512 0.18711 0.19300 0.20651 0.21478 0.21762 0.23207 0.23411 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85930 0.95116 0.87603 1.07857 1.14987 1.21011 0.26723 0.33319 0.41497 1.13238 0.85937 0.94476 0.90297 1.03835 1.26762 1.11924 0.22704 0.40850 0.38912 1.13244 0.85922 0.97463 0.82396 1.20058 1.13790 1.07720 0.39721 0.39067 0.21461 1.13230 0.85955 0.94465 0.88946 1.13039 1.02539 1.30440 0.40762 0.24332 0.49894 1.17428 0.81414 0.72727 0.57278 0.85490 0.88824 0.89537 0.04832 0.05446 0.12978 1.17438 0.81411 0.74901 0.63293 0.74573 0.92996 0.92703 0.04052 0.16058 0.13835 1.17440 0.81416 0.75304 0.58996 0.82298 0.91994 0.85667 0.05159 0.17864 0.09292 1.17461 0.81386 0.80977 0.23133 0.84572 0.75810 0.85686 0.08022 0.10460 0.08797 1.17422 0.81434 0.72644 0.68756 0.92920 0.85926 0.93410 0.23163 0.11776 0.23134 1.17422 0.81434 0.72641 0.68760 0.87341 0.92857 0.92077 0.14956 0.22969 0.20156 1.17441 0.81416 0.75327 0.58836 0.79637 0.91607 0.88676 0.04999 0.17957 0.09317 1.17439 0.81424 0.74855 0.59877 0.85534 0.83442 0.90981 0.13269 0.10823 0.16114 0.50666 0.25330 0.51686 0.25804 0.49839 0.23425 0.51910 0.27608 0.51332 0.27020 0.51358 0.26261 0.51021 0.25329 0.51439 0.26309 0.51360 0.26315 0.51408 0.25978 0.51026 0.25366 0.51798 0.29184 0.51374 0.27262 0.51535 0.27750 0.51074 0.26850 0.49239 0.16366 1.8010 -0.8451 -2.7586 3.4011 -84.2751 -67.6341 -75.2581 1.7700 1.1394 -3.6375 -8.5526 8.0883 0.4643 1.7700 1.1394 -3.6375 174.9806 -21.0356 -1.5075 -8.4421 1.3489 -27.4717 -3.8725 -8.1622 2.9099 0.0115 -5045.5274 -475.6879 -334.1712 -173.4976 236.8701 -174.2804 17.2067 113.5097 12.8271 -707.2221 -755.0223 -132.0621 -31.4810 33.1800 -47.7899 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 0 160.08319999999998 AuxInfo=1/0/N:9,10,12,11,7,6,5,8,4,3,2,1/E:(1,2)/CRV:8.3,10.1/rA:28OOO1OCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s5;s5;s2;s4s11;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.673042 0.000000 2.328799 5.048878 0.000000 6.269745 2.841603 7.315841 0.000000 2.417918 6.085989 2.479825 8.609343 0.000000 1.489073 2.387810 2.737485 4.935535 3.795241 0.000000 2.398948 1.465547 4.224108 4.154682 4.799443 1.526355 0.000000 1.403862 4.828107 1.251299 7.305169 1.524960 2.450247 3.709024 0.000000 3.610520 7.169747 2.994011 9.773758 1.547236 4.848944 5.958560 2.517367 0.000000 3.350928 6.824797 3.168324 9.066464 1.554446 4.604834 5.581050 2.502978 2.559286 0.000000 4.847065 1.474088 6.463796 2.468291 7.249828 3.745052 2.450725 6.119266 8.381966 7.970266 0.000000 6.055549 2.392828 7.346539 1.464764 8.469867 4.764635 3.739011 7.211554 9.557676 9.142973 1.528679 0.000000 2.400434 5.968518 3.311738 8.575016 1.104592 3.886446 4.568910 2.138353 2.188553 2.179197 6.970682 8.307258 0.000000 2.130756 2.667001 2.697252 4.693206 4.118513 1.103893 2.191246 2.720710 5.231055 4.603627 4.059154 4.855348 4.404377 0.000000 2.130686 2.660166 2.716713 5.201631 4.152025 1.103603 2.189189 2.737031 4.896493 5.162962 4.048811 4.902324 4.335296 1.792674 0.000000 2.648122 2.129484 4.635516 4.292903 4.864054 2.181316 1.110589 3.974241 6.201808 5.395614 2.730381 4.065376 4.545101 2.539324 3.109925 0.000000 2.641847 2.127724 4.640867 4.853498 4.885023 2.178366 1.110404 3.978658 5.912841 5.875563 2.724280 4.130187 4.470307 3.109264 2.535199 1.802847 0.000000 4.473289 8.101427 4.034026 10.713554 2.186834 5.810820 6.819486 3.477176 1.104709 2.775097 9.251685 10.488413 2.555691 6.192729 5.935809 6.957717 6.720720 0.000000 4.058977 7.467856 2.744092 9.945447 2.190137 5.098584 6.386012 2.744989 1.103982 2.834510 8.780083 9.837834 3.102561 5.306581 5.048250 6.686026 6.474046 1.794080 0.000000 3.681568 7.016025 3.271077 9.727387 2.207444 4.814355 5.846739 2.810560 1.104764 3.529588 8.187396 9.362934 2.525631 5.379925 4.673315 6.242862 5.634069 1.789716 1.787695 0.000000 4.251458 7.779856 4.175506 10.057990 2.189377 5.596727 6.471246 3.465585 2.795716 1.104622 8.857395 10.092513 2.525041 5.667669 6.147870 6.226783 6.661860 2.555211 3.190810 3.798187 0.000000 3.214494 6.374422 3.505784 8.442687 2.213256 4.356431 5.149594 2.763017 3.528488 1.104675 7.429912 8.599275 2.525062 4.248857 5.113244 4.774378 5.555380 3.795376 3.846766 4.389661 1.789689 0.000000 3.856804 7.171946 2.972610 9.276794 2.198525 4.901942 6.065207 2.761226 2.811564 1.104584 8.419678 9.469659 3.099152 4.713965 5.356699 5.960258 6.476349 3.118198 2.638073 3.842395 1.791929 1.792914 0.000000 5.070079 2.132814 6.816829 3.438611 7.417045 4.122462 2.768234 6.379290 8.451578 8.295271 1.111849 2.193776 7.026126 4.678035 4.287897 3.177777 2.575531 9.289715 8.937081 8.131142 9.121087 7.835762 8.827003 0.000000 4.979775 2.124404 6.767019 2.712431 7.302373 4.068002 2.673492 6.299519 8.565325 7.861287 1.111026 2.181162 6.952638 4.288390 4.621877 2.477097 3.029145 9.360160 9.018424 8.476098 8.695780 7.196029 8.373523 1.812354 0.000000 6.970429 3.369754 8.391027 2.061501 9.382837 5.755273 4.594043 8.186435 10.498714 10.046971 2.174061 1.102807 9.139558 5.884766 5.928106 4.796610 4.858979 11.396799 10.833515 10.285052 10.959960 9.458347 10.428919 2.544849 2.527225 0.000000 6.224316 2.632464 7.300819 2.132451 8.616353 4.859952 4.039793 7.286878 9.563415 9.411263 2.166217 1.110266 8.516610 5.011548 4.744013 4.617926 4.332432 10.543198 9.785548 9.277917 10.387635 8.980890 9.679865 2.518832 3.095099 1.801760 0.000000 5.540349 2.377006 6.415138 0.992573 7.825797 4.172925 3.629698 6.480659 8.970648 8.252415 2.554793 1.990908 7.880008 3.811200 4.446894 3.825572 4.468362 9.927983 9.082844 8.968342 9.272701 7.663355 8.399336 3.595920 2.860629 2.869351 2.436718 0.000000 2.7968238 0.2461425 0.2438746 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= 147 147 147 147 147 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 4790 LenP2D= 15780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.05D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.252607938931 -614.251626293057 0.000981645874 -614.447201362944 -0.195575069886 -614.423376000807 0.023825362136 -614.529986995166 -0.106610994359 -614.541512171231 -0.011525176065 -614.541967541320 -0.000455370089 -614.542002227176 -0.000034685856 -614.542004235836 -0.000002008660 -614.541928073196 0.000076162640 -614.541928204394 -0.000000131198 -614.541928181219 0.000000023176 -614.541928222557 -0.000000041338 -614.541928227385 -0.000000004828 -614.541928227473 -0.000000000088 -614.541928227490 -0.000000000018 -614.541928227 16 6.123221546662e+02 -2.895819519074e+03 9.404730600711e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.08556821e-01 -3.32473041e-01 -1.08532853e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005752831 -0.008224030 -0.016291170 0.000473868 -0.001082656 0.008862973 -0.007371039 0.027525874 0.064845003 -0.022232916 -0.013892672 0.007291427 -0.001691694 -0.003267579 -0.004829067 0.000957926 -0.008677059 -0.000278131 -0.005129951 -0.002971004 0.010755668 0.015516012 -0.020514771 -0.058854495 0.001585067 0.010001337 -0.000716536 0.009048029 -0.000395212 0.004508021 0.002941984 0.008486478 0.008746004 -0.006276340 0.010583783 -0.008428215 -0.001884424 0.004406154 0.011312931 -0.004237636 -0.001804605 0.001911257 -0.001369989 -0.001163802 -0.006760995 0.001042841 -0.004338846 -0.005544512 0.003858979 -0.000547434 -0.002381458 0.004688176 0.000653622 -0.003582347 -0.000003593 0.000283046 0.004235638 -0.005009651 0.000735240 -0.002962346 0.003791949 0.001885903 -0.004218414 -0.000171542 -0.005601794 0.000353679 -0.001523139 0.002360625 0.003244381 0.000317551 0.004374330 -0.005105304 -0.006779133 0.001182379 -0.003082177 0.004943677 0.000877483 -0.000529990 0.005472196 0.004549948 -0.005329191 0.003289962 -0.005424740 0.002827366 0.064845003 0.011903601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.562612308546 -614.562640277655 -0.000027969109 -614.562640260740 0.000000016915 -614.562640461392 -0.000000200652 -614.562640475983 -0.000000014591 -614.562640488013 -0.000000012030 -614.562640488415 -0.000000000402 -614.562640488439 -0.000000000023 -614.562640488431 0.000000000008 -614.562640488 9 6.116678017262e+02 -2.854754780408e+03 9.202183350636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811646 -18.780789 -18.763047 -18.751823 -10.027956 -9.960479 -9.959313 -9.954413 -9.946285 -9.925509 -9.896433 -9.891761 -1.010405 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1.023246 1.032990 1.052994 1.067415 1.085253 1.094515 1.101167 1.109553 1.130090 1.132304 1.155537 1.179976 1.205281 1.236605 1.305188 1.370222 1.632937 1.671911 1.716161 1.742932 22.391214 22.453936 22.501976 22.561693 22.568810 22.603132 22.613052 22.651337 41.479999 41.500352 41.509858 41.543618 29.115829 29.118373 29.116997 29.119216 15.956721 15.958202 15.958498 15.958817 15.959254 15.958111 15.957184 15.957170 2.483957 2.439303 2.809720 2.590156 1.468433 1.602079 1.734949 1.353496 1.689242 1.619535 1.474127 1.711582 1.299777 1.171361 1.314394 1.636826 1.378665 1.642808 1.193353 1.730174 1.389669 1.341099 1.458003 1.309882 1.122851 1.497838 1.326200 1.557731 1.728739 1.378616 2.082670 2.092107 2.263362 2.400788 2.174209 2.231829 2.302721 2.102010 1.766431 1.326665 1.419982 1.387849 1.364863 1.062180 1.658118 1.407880 1.714005 1.515007 1.401789 0.994919 1.415705 1.374139 1.507368 1.226517 1.211347 1.219512 1.372263 1.147606 1.414925 1.523101 1.265772 1.742224 1.309010 1.956377 1.522488 1.097422 1.519865 1.213115 1.526900 1.491089 1.527341 1.564779 2.077231 1.036115 1.807093 2.015202 2.151832 1.378250 2.458175 2.423672 2.431729 2.348425 2.107024 2.093592 2.370402 2.237733 1.846731 2.412596 2.172897 2.470674 2.431114 2.552517 2.652568 2.574586 2.932618 2.896695 2.842137 2.893251 2.872579 2.718800 2.894779 2.893216 2.895945 3.117361 2.668895 2.910652 2.901754 2.799959 2.779522 2.820977 2.622323 2.732216 2.615860 2.662559 2.654362 2.629861 2.604836 2.579064 2.677069 2.905755 2.901073 2.589140 3.002155 2.946557 4.723935 5.082138 5.316262 5.098224 57.405901 57.403747 57.411267 57.381534 57.401960 57.380836 57.397095 57.376282 105.853134 105.849822 105.847236 105.841388 6.116678017262D+02 PT3460.700S Fri Feb 9 13:16:48 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.272799 -0.289338 -0.208428 -0.436004 -0.159554 -0.312601 -0.254314 0.236955 -0.705844 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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 -18.81165 -18.78079 -18.76305 -18.75182 -10.02796 -9.96048 -9.95931 -9.95441 -9.94628 -9.92551 -9.89643 -9.89176 -1.01040 -0.95211 -0.93292 -0.91746 -0.74068 -0.71382 -0.66760 -0.62437 -0.59725 -0.55751 -0.55211 -0.50239 -0.46051 -0.45790 -0.44947 -0.43873 -0.42387 -0.40849 -0.40023 -0.39061 -0.38362 -0.36672 -0.35968 -0.34975 -0.34594 -0.33032 -0.32704 -0.30596 -0.30550 -0.30118 -0.28942 -0.27381 -0.26163 -0.22941 -0.22384 -0.21423 -0.04885 0.01022 0.06141 0.07837 0.08802 0.09169 0.09801 0.11148 0.11226 0.12016 0.12865 0.13229 0.13572 0.14446 0.15447 0.15532 0.16147 0.16754 0.17171 0.17936 0.18206 0.18457 0.20214 0.20690 0.21151 0.21780 0.22818 0.23985 0.25777 0.26017 0.26794 0.27419 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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0.13081 0.11634 0.51336 0.25015 0.51095 0.25138 0.51067 0.24817 0.51307 0.28014 0.51329 0.28201 0.51041 0.27345 0.50746 0.25441 0.51078 0.26799 0.51026 0.26776 0.51074 0.26431 0.50832 0.25927 0.51239 0.29563 0.51188 0.27854 0.51451 0.27528 0.51199 0.28403 0.48256 0.16667 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.275752 -0.302227 -0.239590 -0.444949 -0.181030 -0.278585 -0.256695 0.265388 -0.686673 -0.683490 -0.245006 -0.319579 0.236493 0.237665 0.241159 0.206789 0.204701 0.216145 0.238134 0.221230 0.221978 0.224952 0.232414 0.191986 0.209582 0.210213 0.203979 0.350766 0.00000 4.37694381e-01 2.04816938e-01 -1.49324365e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1125 0.5206 -3.7954 3.9892 -74.9185 -76.4184 -77.0962 -9.1928 5.1947 -0.4094 1.2258 -0.2740 -0.9518 -9.1928 5.1947 -0.4094 87.2232 -24.8740 -8.8665 23.8232 35.4319 -72.1609 2.4222 -14.5254 -9.5437 -22.3131 -5078.1359 -485.4822 -349.4282 -669.7875 391.7380 -467.0152 37.4014 142.4301 19.9530 -1029.9011 -949.3815 -143.4009 88.3064 72.7284 -168.0044 0 -614.5626405 5.007E-9 1.33E-5 0.9113745,-0.2037038,-0.7076707,-6.834604,3.8621117,-0.3043802 C01 [X(C8H16O4)] 0.4376944 0.2048169 -1.4932436 @ 0.000043835 -0.000007217 0.000023576 -0.000001819 -0.000014946 -0.000009261 0.000014365 -0.000010639 0.000014681 0.000013233 0.000006622 0.000002704 -0.000019690 0.000021354 -0.000004550 -0.000034373 0.000011398 0.000008473 0.000001591 0.000007689 0.000006640 -0.000042522 0.000024697 -0.000064697 0.000008702 0.000002404 0.000008339 0.000021009 -0.000014811 0.000017998 0.000002768 -0.000005507 0.000005196 0.000000524 0.000013197 -0.000000149 0.000004248 -0.000009207 0.000006657 0.000000141 -0.000004001 -0.000001035 0.000008044 -0.000000151 -0.000003406 0.000004367 0.000000349 0.000003670 -0.000004050 -0.000004081 -0.000003551 0.000002589 -0.000002054 0.000000592 -0.000007863 -0.000009869 -0.000002564 0.000004261 -0.000002004 -0.000010056 -0.000006590 -0.000002584 -0.000003240 0.000002677 -0.000005384 0.000004120 0.000000454 0.000001363 -0.000000847 -0.000001313 0.000003690 -0.000000900 -0.000000002 0.000003577 0.000004170 -0.000003561 -0.000000885 -0.000001290 -0.000001107 -0.000000702 -0.000003691 -0.000009917 -0.000002296 0.000002424 160.08319999999998 AuxInfo=1/0/N:9,10,12,11,7,6,5,8,4,3,2,1/E:(1,2)/CRV:8.3,10.1/rA:28OOO1OCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s5;s5;s2;s4s11;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000251262 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:9,10,12,11,7,6,5,8,4,3,2,1/E:(1,2)/CRV:8.3,10.1/rA:28OOO1OCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s5;s5;s2;s4s11;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12800.inp" -scrdir="/scratch/" chk=000251262-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 000251262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000033 0.067039 0.019270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.374101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.3059880803 152 352 152 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,10,12,11,7,6,5,8,4,3,2,1/E:(1,2)/CRV:8.3,10.1/rA:28OOO1OCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s5;s5;s2;s4s11;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.673042 0.000000 2.328799 5.048878 0.000000 6.269745 2.841603 7.315841 0.000000 2.417918 6.085988 2.479825 8.609343 0.000000 1.489073 2.387810 2.737486 4.935535 3.795240 0.000000 2.398948 1.465547 4.224108 4.154682 4.799442 1.526355 0.000000 1.403861 4.828107 1.251299 7.305169 1.524960 2.450246 3.709023 0.000000 3.610520 7.169747 2.994011 9.773758 1.547236 4.848944 5.958560 2.517367 0.000000 3.350928 6.824796 3.168323 9.066464 1.554446 4.604834 5.581050 2.502978 2.559286 0.000000 4.847065 1.474088 6.463796 2.468291 7.249828 3.745052 2.450726 6.119266 8.381966 7.970266 0.000000 6.055549 2.392828 7.346540 1.464765 8.469867 4.764635 3.739011 7.211554 9.557676 9.142973 1.528679 0.000000 2.400434 5.968519 3.311738 8.575017 1.104592 3.886447 4.568909 2.138353 2.188554 2.179197 6.970682 8.307258 0.000000 2.130755 2.667002 2.697252 4.693206 4.118513 1.103894 2.191246 2.720710 5.231055 4.603627 4.059155 4.855349 4.404377 0.000000 2.130687 2.660166 2.716714 5.201632 4.152024 1.103603 2.189190 2.737031 4.896493 5.162962 4.048811 4.902324 4.335297 1.792675 0.000000 2.648122 2.129483 4.635516 4.292903 4.864054 2.181316 1.110588 3.974241 6.201808 5.395614 2.730381 4.065375 4.545102 2.539324 3.109925 0.000000 2.641848 2.127723 4.640868 4.853498 4.885022 2.178365 1.110405 3.978658 5.912841 5.875563 2.724280 4.130186 4.470307 3.109265 2.535199 1.802848 0.000000 4.473290 8.101428 4.034026 10.713554 2.186834 5.810820 6.819486 3.477177 1.104709 2.775098 9.251685 10.488413 2.555692 6.192729 5.935809 6.957717 6.720721 0.000000 4.058977 7.467856 2.744091 9.945447 2.190136 5.098584 6.386011 2.744989 1.103982 2.834511 8.780083 9.837834 3.102561 5.306581 5.048249 6.686026 6.474046 1.794080 0.000000 3.681568 7.016025 3.271077 9.727387 2.207444 4.814355 5.846738 2.810560 1.104765 3.529589 8.187396 9.362934 2.525631 5.379925 4.673315 6.242862 5.634069 1.789716 1.787695 0.000000 4.251457 7.779856 4.175506 10.057990 2.189377 5.596727 6.471245 3.465584 2.795716 1.104622 8.857395 10.092513 2.525040 5.667669 6.147870 6.226783 6.661860 2.555211 3.190810 3.798187 0.000000 3.214494 6.374422 3.505783 8.442687 2.213257 4.356431 5.149593 2.763017 3.528488 1.104674 7.429913 8.599275 2.525061 4.248856 5.113244 4.774379 5.555381 3.795376 3.846766 4.389661 1.789688 0.000000 3.856804 7.171946 2.972610 9.276794 2.198526 4.901943 6.065207 2.761227 2.811564 1.104585 8.419678 9.469660 3.099152 4.713965 5.356699 5.960258 6.476349 3.118198 2.638073 3.842396 1.791928 1.792914 0.000000 5.070080 2.132814 6.816830 3.438611 7.417044 4.122462 2.768235 6.379290 8.451578 8.295270 1.111849 2.193776 7.026127 4.678035 4.287898 3.177777 2.575531 9.289715 8.937080 8.131142 9.121087 7.835762 8.827003 0.000000 4.979776 2.124404 6.767020 2.712432 7.302373 4.068003 2.673493 6.299519 8.565325 7.861287 1.111027 2.181162 6.952638 4.288391 4.621878 2.477097 3.029145 9.360161 9.018423 8.476098 8.695780 7.196029 8.373524 1.812354 0.000000 6.970429 3.369754 8.391027 2.061501 9.382836 5.755273 4.594043 8.186435 10.498714 10.046971 2.174061 1.102807 9.139558 5.884766 5.928106 4.796609 4.858979 11.396799 10.833514 10.285052 10.959960 9.458347 10.428919 2.544848 2.527225 0.000000 6.224316 2.632464 7.300819 2.132451 8.616352 4.859951 4.039794 7.286878 9.563415 9.411262 2.166217 1.110266 8.516610 5.011548 4.744013 4.617926 4.332432 10.543198 9.785547 9.277916 10.387634 8.980890 9.679865 2.518832 3.095099 1.801760 0.000000 5.540349 2.377006 6.415139 0.992573 7.825798 4.172925 3.629698 6.480659 8.970649 8.252415 2.554794 1.990909 7.880009 3.811201 4.446895 3.825572 4.468362 9.927984 9.082844 8.968343 9.272701 7.663356 8.399336 3.595920 2.860630 2.869351 2.436718 0.000000 C8H16O4 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 0 160.08319999999998 AuxInfo=1/0/N:9,10,12,11,7,6,5,8,4,3,2,1/E:(1,2)/CRV:8.3,10.1/rA:28OOO1OCCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1s3s5;s5;s5;s2;s4s11;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7968235 0.2461425 0.2438746 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 4790 LenP2D= 15780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.05D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.281513672951 -614.230462736032 0.051050936919 -614.450706212870 -0.220243476838 -614.306102043725 0.144604169144 -614.538442022214 -0.232339978488 -614.561241847248 -0.022799825034 -614.562377008295 -0.001135161047 -614.562524796626 -0.000147788331 -614.562536989051 -0.000012192425 -614.562624937444 -0.000087948393 -614.562624828962 0.000000108482 -614.562625162735 -0.000000333773 -614.562625166347 -0.000000003612 -614.562625178576 -0.000000012229 -614.562625179669 -0.000000001093 -614.562625179676 -0.000000000007 -614.562625179687 -0.000000000010 -614.562625180 17 6.116678178456e+02 -2.854754897879e+03 9.202184667733e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409976. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.74D-15 1.15D-09 XBig12= 1.03D+02 3.86D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.74D-15 1.15D-09 XBig12= 4.10D+01 1.53D+00. 84 vectors produced by pass 2 Test12= 5.74D-15 1.15D-09 XBig12= 1.23D-01 3.72D-02. 84 vectors produced by pass 3 Test12= 5.74D-15 1.15D-09 XBig12= 5.68D-05 8.02D-04. 42 vectors produced by pass 4 Test12= 5.74D-15 1.15D-09 XBig12= 2.53D-09 5.52D-06. 3 vectors produced by pass 5 Test12= 5.74D-15 1.15D-09 XBig12= 9.29D-14 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.017 2.517 88.998 1.030 -1.594 84.407 169.846 7.776 161.292 -1.639 -13.891 134.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT810.700S Fri Feb 9 13:20:14 2018 -18.81165 -18.78077 -18.76305 -18.75182 -10.02797 -9.96047 -9.95931 -9.95440 -9.94628 -9.92551 -9.89645 -9.89176 -1.01041 -0.95210 -0.93292 -0.91746 -0.74069 -0.71382 -0.66759 -0.62437 -0.59725 -0.55751 -0.55211 -0.50239 -0.46050 -0.45789 -0.44947 -0.43872 -0.42386 -0.40849 -0.40023 -0.39061 -0.38361 -0.36672 -0.35967 -0.34975 -0.34594 -0.33032 -0.32703 -0.30596 -0.30550 -0.30118 -0.28942 -0.27381 -0.26163 -0.22941 -0.22382 -0.21423 -0.04884 0.01023 0.06142 0.07838 0.08803 0.09169 0.09802 0.11148 0.11226 0.12016 0.12865 0.13229 0.13572 0.14446 0.15447 0.15533 0.16147 0.16754 0.17171 0.17934 0.18206 0.18457 0.20215 0.20690 0.21151 0.21782 0.22816 0.23984 0.25778 0.26026 0.26792 0.27427 0.28688 0.30490 0.30925 0.31917 0.32106 0.33351 0.33888 0.34251 0.34966 0.37541 0.39367 0.40715 0.41320 0.43924 0.45232 0.45776 0.47664 0.50266 0.50499 0.52390 0.64012 0.64668 0.67616 0.70659 0.71889 0.74089 0.81644 0.83253 0.83747 0.84178 0.85055 0.86900 0.88725 0.90610 0.91750 0.94363 0.95777 0.96531 0.98414 1.00647 1.02325 1.03302 1.05299 1.06740 1.08525 1.09451 1.10117 1.10955 1.13010 1.13231 1.15552 1.17998 1.20527 1.23660 1.30518 1.37021 1.63294 1.67192 1.71618 1.74295 22.39120 22.45394 22.50198 22.56170 22.56880 22.60314 22.61304 22.65133 41.48001 41.50035 41.50988 41.54362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.275743 -0.302403 -0.239527 -0.444986 -0.181067 -0.278588 -0.256555 0.265275 -0.686605 -0.683566 -0.244720 -0.319612 0.236504 0.237674 0.241177 0.206747 0.204708 0.216125 0.238122 0.221214 0.221994 0.224974 0.232450 0.191971 0.209494 0.210204 0.203977 0.350764 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.275743 -0.302403 -0.239527 -0.094222 0.055436 0.200262 0.154900 0.265275 -0.011144 -0.004148 0.156745 0.094568 0.00000 5.63672559e-01 -1.44489101e+00 2.41063783e-01 1.35017015e+02 2.51735566e+00 8.89978762e+01 1.02953903e+00 -1.59377562e+00 8.44065800e+01 -13.4332 -0.0007 -0.0007 0.0004 1.0429 3.7411 19.5324 24.9886 31.7313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4299 21.6523 31.6432 54.5263 70.7156 93.3386 126.6798 158.7876 175.4541 202.6004 218.7963 234.5139 264.3796 281.1347 301.6554 369.1815 391.1414 451.8631 496.0901 529.7507 640.6949 714.5395 801.2497 816.6877 829.8483 870.8626 887.2921 926.4314 955.4889 963.1357 980.8511 1025.2208 1071.8452 1086.8965 1096.4898 1101.6821 1106.5771 1112.8158 1114.2700 1174.0314 1175.6991 1190.5971 1211.0064 1251.4367 1303.0695 1307.8010 1330.2310 1339.9956 1357.5741 1374.5937 1383.3722 1394.6493 1408.7228 1458.5911 1460.8370 1464.6870 1470.5394 1477.9370 1478.7748 1490.1692 1491.6458 1645.4205 2938.4682 2950.9635 2968.9898 2984.6210 2988.4939 3003.2973 3004.9274 3025.9717 3035.2726 3082.7622 3083.6106 3086.9009 3090.2925 3097.6155 3098.8262 3545.0773 4.4684 2.8571 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