Gaussian 09 GINC-KIMIK2068 CBGUSER 000217642 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:15,13,12,11,10,8,5,14,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s5;s5;s8;s8;s10;s11;s4;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12578.inp" -scrdir="/scratch/" chk=000217642.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 000217642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 14 15 15 15 9 14 4 5 9 14 22 6 16 17 7 10 8 11 9 18 19 12 20 13 21 13 23 24 15 25 26 27 1.2177 1.2136 1.4092 1.497 1.4297 1.4352 1.0324 1.5044 1.1162 1.1214 1.4064 1.4012 1.4983 1.4022 1.5093 1.1183 1.116 1.397 1.0892 1.3968 1.0888 1.3987 1.0888 1.0891 1.4978 1.1033 1.1007 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 14 3 3 3 6 6 16 5 5 7 6 6 8 7 7 7 9 9 18 1 1 3 6 6 12 7 7 13 10 10 13 11 11 12 2 2 4 14 14 14 25 25 26 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 9 9 14 22 22 6 16 17 16 17 17 7 10 10 8 11 11 9 18 19 18 19 19 3 8 8 12 20 20 13 21 21 13 23 23 12 24 24 4 15 15 25 26 27 26 27 27 113.2212 117.2414 120.0297 119.7326 110.5363 118.2743 109.9505 107.8 110.7574 111.3181 110.1985 106.7528 120.3798 119.7476 119.8628 120.4145 119.7531 119.8246 115.7939 109.4443 110.9043 107.6663 107.7798 104.6197 119.286 123.1805 117.2838 120.0966 120.1221 119.7813 120.0819 120.1226 119.7955 120.0609 119.9046 120.0342 120.1437 119.8612 119.9951 120.9069 125.141 113.7156 110.0991 111.4918 113.2417 106.735 107.1241 107.8445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 22 22 3 3 16 16 17 17 5 5 10 10 5 5 7 7 6 6 6 11 11 11 6 6 8 8 7 7 18 18 19 19 6 6 20 20 7 7 21 21 10 10 23 23 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 4 4 4 4 5 5 5 5 5 5 9 9 9 9 14 14 14 14 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 22 14 22 6 16 17 6 16 17 1 8 1 8 2 15 2 15 7 10 7 10 7 10 8 11 8 11 12 20 12 20 9 18 19 9 18 19 13 21 13 21 1 3 1 3 1 3 13 23 13 23 12 24 12 24 11 24 11 24 25 26 27 25 26 27 70.1638 -147.0406 -76.2845 66.5111 169.5474 48.0308 -68.4206 -45.0341 -166.5507 76.9979 -16.827 168.7287 -160.9061 24.6495 -18.1668 167.143 -158.1551 27.1547 32.0386 -149.1049 151.4288 -29.7147 -90.325 88.5315 -0.0795 178.9065 -178.9346 0.0514 -178.6256 1.371 0.2368 -179.7666 -22.3042 99.57 -145.5092 158.7106 -79.4153 35.5055 -0.2531 179.8026 178.739 -1.2054 -164.2584 9.9513 72.9251 -112.8652 -39.4281 134.7816 -0.324 179.8512 179.6793 -0.1454 0.1673 -179.9085 -179.8882 0.036 0.1219 -179.8022 179.9464 0.0223 -9.5586 108.7105 -129.4515 164.8693 -76.8616 44.9764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 6032 LenP2D= 20545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.10D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00085 0.00265 0.00581 0.00857 0.01179 0.01214 0.01441 0.01612 0.01786 0.02088 0.02097 0.02109 0.02118 0.02119 0.02124 0.03051 0.03567 0.03946 0.05557 0.06597 0.06742 0.07048 0.07675 0.09969 0.10297 0.11005 0.11732 0.14528 0.15768 0.15989 0.15999 0.16003 0.16014 0.16121 0.16497 0.21389 0.22000 0.22344 0.23051 0.23429 0.24046 0.24461 0.24672 0.24996 0.26566 0.27516 0.29985 0.30849 0.31377 0.31634 0.31774 0.31954 0.32035 0.32916 0.33357 0.33442 0.33592 0.33848 0.34908 0.34922 0.34951 0.34969 0.36369 0.39361 0.41188 0.41644 0.42509 0.44606 0.44966 0.45736 0.45882 0.48364 0.86143 0.97275 RFO step: Lambda=-2.39305094D-08. 1 2 3 0.00108383 0.00000157 0.00000000 0.00000153 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.40752 2.39223 2.67503 2.80335 2.62452 2.63979 1.94405 2.87302 2.08825 2.09023 2.67755 2.67506 2.87345 2.67549 2.87674 2.09871 2.08398 2.66717 2.07279 2.66740 2.07229 2.67331 2.06979 2.06996 2.88003 2.08593 2.08463 2.08448 2.05519 2.01222 2.20479 2.12510 1.94351 2.11789 1.95375 1.86942 1.90199 1.92651 1.95105 1.85681 2.10340 2.08871 2.09090 2.08712 2.08433 2.11166 1.99111 1.92014 1.94850 1.87308 1.86745 1.85704 2.10601 2.15789 2.01929 2.10387 2.08758 2.09174 2.10671 2.08384 2.09264 2.09000 2.09467 2.09847 2.09047 2.09490 2.09781 2.14305 2.15388 1.98521 1.90621 1.89581 1.98196 1.87466 1.89707 1.90523 0.95733 -2.63770 -2.33279 0.35536 2.63584 0.52188 -1.48016 -0.33891 -2.45287 1.82827 0.01327 -3.13240 2.99159 -0.15408 -0.15069 3.03849 -2.79424 0.39494 0.41019 -2.75143 2.49081 -0.67081 -1.72932 1.39224 0.00153 3.13022 -3.12000 0.00869 -3.11796 0.02557 0.00375 -3.13591 -0.50545 1.60038 -2.62519 2.64926 -1.52811 0.52951 -0.01436 3.12787 3.11415 -0.02681 -2.57205 0.57376 1.57927 -1.55811 -0.40806 2.73775 -0.01065 3.14148 3.12900 -0.00206 0.00750 -3.13948 -3.13472 0.00148 0.00503 -3.13116 3.13607 -0.00013 -1.06517 0.97444 3.09769 2.02849 -2.21508 -0.09183 -0.00004 0.00003 -0.00004 0.00000 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00011 -0.00008 0.00003 -0.00018 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00001 -0.00002 -0.00001 0.00009 0.00002 0.00007 0.00042 0.00000 0.00007 -0.00004 0.00005 0.00008 -0.00003 0.00003 -0.00009 0.00004 -0.00003 -0.00001 0.00008 0.00000 -0.00007 0.00019 0.00007 -0.00006 -0.00010 -0.00001 -0.00011 -0.00002 -0.00010 0.00012 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00012 -0.00009 -0.00002 0.00004 -0.00007 0.00001 0.00002 -0.00001 0.00001 -0.00156 -0.00049 -0.00032 0.00075 0.00082 0.00085 0.00089 -0.00057 -0.00054 -0.00050 -0.00028 -0.00016 0.00108 0.00120 0.00047 0.00043 -0.00069 -0.00074 -0.00002 -0.00004 0.00000 -0.00003 -0.00011 -0.00014 -0.00015 -0.00004 -0.00012 -0.00002 0.00004 -0.00001 0.00001 -0.00004 0.00073 0.00079 0.00066 0.00063 0.00068 0.00055 -0.00001 0.00001 0.00009 0.00012 -0.00109 -0.00122 -0.00123 -0.00136 -0.00105 -0.00118 0.00002 -0.00001 0.00007 0.00004 0.00004 0.00001 0.00002 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 -0.00196 -0.00195 -0.00198 -0.00191 -0.00190 -0.00193 0.00001 0.00003 -0.00006 0.00004 -0.00013 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00006 -0.00012 0.00007 0.00005 0.00009 -0.00012 0.00001 0.00009 0.00000 0.00003 -0.00011 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00005 0.00003 0.00001 -0.00012 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00009 0.00005 0.00002 0.00003 0.00002 -0.00009 -0.00009 -0.00002 -0.00002 0.00023 0.00014 0.00010 0.00018 0.00008 0.00004 -0.00014 -0.00017 -0.00007 -0.00010 0.00021 0.00018 0.00015 0.00012 -0.00011 -0.00014 0.00003 0.00000 -0.00003 -0.00006 -0.00004 -0.00005 -0.00002 -0.00002 -0.00001 0.00009 -0.00004 0.00006 0.00012 0.00020 0.00024 0.00012 0.00020 0.00024 0.00011 -0.00001 0.00010 -0.00001 -0.00008 -0.00006 -0.00018 -0.00015 -0.00012 -0.00009 0.00000 0.00007 -0.00009 -0.00002 -0.00014 -0.00007 -0.00002 0.00004 0.00008 0.00002 0.00001 -0.00005 -0.00059 -0.00064 -0.00065 -0.00056 -0.00061 -0.00062 -0.00004 0.00008 -0.00016 -0.00004 -0.00011 -0.00022 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00003 0.00001 0.00015 -0.00010 0.00014 0.00046 0.00009 -0.00006 -0.00003 0.00013 0.00008 0.00000 -0.00008 -0.00009 0.00002 -0.00003 0.00001 0.00011 -0.00002 -0.00009 0.00023 0.00012 -0.00004 -0.00008 -0.00014 -0.00012 0.00000 -0.00009 0.00010 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00015 -0.00011 -0.00004 0.00000 -0.00016 0.00006 0.00004 0.00003 0.00003 -0.00164 -0.00058 -0.00034 0.00073 0.00105 0.00099 0.00099 -0.00039 -0.00046 -0.00046 -0.00043 -0.00033 0.00101 0.00110 0.00068 0.00061 -0.00055 -0.00062 -0.00012 -0.00018 0.00002 -0.00003 -0.00015 -0.00020 -0.00019 -0.00009 -0.00014 -0.00003 0.00003 0.00008 -0.00002 0.00002 0.00085 0.00099 0.00089 0.00075 0.00089 0.00079 0.00009 0.00000 0.00020 0.00011 -0.00117 -0.00127 -0.00141 -0.00151 -0.00117 -0.00127 0.00002 0.00006 -0.00002 0.00001 -0.00009 -0.00006 0.00000 0.00003 0.00004 0.00001 0.00000 -0.00003 -0.00255 -0.00259 -0.00263 -0.00247 -0.00250 -0.00255 2.40748 2.39231 2.67487 2.80331 2.62441 2.63957 1.94400 2.87300 2.08826 2.09023 2.67756 2.67505 2.87339 2.67549 2.87673 2.09873 2.08399 2.66715 2.07279 2.66739 2.07229 2.67332 2.06979 2.06996 2.88008 2.08593 2.08460 2.08449 2.05534 2.01212 2.20494 2.12556 1.94360 2.11783 1.95372 1.86955 1.90207 1.92651 1.95097 1.85671 2.10342 2.08869 2.09091 2.08723 2.08431 2.11157 1.99133 1.92026 1.94846 1.87300 1.86731 1.85692 2.10600 2.15779 2.01938 2.10387 2.08757 2.09174 2.10672 2.08382 2.09264 2.09000 2.09468 2.09846 2.09047 2.09491 2.09780 2.14320 2.15377 1.98517 1.90621 1.89565 1.98202 1.87470 1.89710 1.90526 0.95569 -2.63828 -2.33313 0.35609 2.63690 0.52286 -1.47918 -0.33930 -2.45333 1.82782 0.01284 -3.13273 2.99260 -0.15298 -0.15001 3.03910 -2.79479 0.39432 0.41007 -2.75161 2.49084 -0.67084 -1.72946 1.39204 0.00134 3.13013 -3.12014 0.00865 -3.11793 0.02565 0.00373 -3.13589 -0.50460 1.60137 -2.62430 2.65000 -1.52722 0.53030 -0.01426 3.12787 3.11434 -0.02671 -2.57322 0.57249 1.57785 -1.55962 -0.40923 2.73648 -0.01063 3.14153 3.12897 -0.00204 0.00741 -3.13955 -3.13473 0.00150 0.00507 -3.13115 3.13607 -0.00016 -1.06773 0.97185 3.09507 2.02602 -2.21759 -0.09437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.006253 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.484067e-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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 14 15 15 15 9 14 4 5 9 14 22 6 16 17 7 10 8 11 9 18 19 12 20 13 21 13 23 24 15 25 26 27 1.274 1.2659 1.4156 1.4835 1.3888 1.3969 1.0287 1.5203 1.1051 1.1061 1.4169 1.4156 1.5206 1.4158 1.5223 1.1106 1.1028 1.4114 1.0969 1.4115 1.0966 1.4147 1.0953 1.0954 1.524 1.1038 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 14 3 3 3 6 6 16 5 5 7 6 6 8 7 7 7 9 9 18 1 1 3 6 6 12 7 7 13 10 10 13 11 11 12 2 2 4 14 14 14 25 25 26 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 9 9 14 22 22 6 16 17 16 17 17 7 10 10 8 11 11 9 18 19 18 19 19 3 8 8 12 20 20 13 21 21 13 23 23 12 24 24 4 15 15 25 26 27 26 27 27 117.7537 115.2919 126.3254 121.7591 111.3548 121.3459 111.9417 107.1097 108.9758 110.3811 111.7868 106.3871 120.5161 119.6744 119.7996 119.5834 119.4231 120.9892 114.0819 110.0161 111.6406 107.3198 106.9967 106.4005 120.6652 123.6378 115.6965 120.5426 119.6096 119.8477 120.7054 119.395 119.8996 119.7483 120.0157 120.2332 119.7749 120.0288 120.1955 122.7878 123.4083 113.7441 109.2177 108.6221 113.5577 107.41 108.6942 109.1617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 22 22 3 3 16 16 17 17 5 5 10 10 5 5 7 7 6 6 6 11 11 11 6 6 8 8 7 7 18 18 19 19 6 6 20 20 7 7 21 21 10 10 23 23 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 4 4 4 4 5 5 5 5 5 5 9 9 9 9 14 14 14 14 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 14 22 14 22 6 16 17 6 16 17 1 8 1 8 2 15 2 15 7 10 7 10 7 10 8 11 8 11 12 20 12 20 9 18 19 9 18 19 13 21 13 21 1 3 1 3 1 3 13 23 13 23 12 24 12 24 11 24 11 24 25 26 27 25 26 54.8509 -151.1291 -133.6592 20.3609 151.0227 29.9014 -84.8071 -19.4179 -140.5392 104.7523 0.7602 -179.4735 171.4055 -8.8283 -8.6339 174.0929 -160.0982 22.6286 23.5023 -157.6455 142.7131 -38.4346 -99.0825 79.7697 0.0879 179.3486 -178.7629 0.4978 -178.6459 1.4652 0.2147 -179.6743 -28.96 91.6948 -150.4123 151.7911 -87.554 30.3388 -0.8225 179.2136 178.4275 -1.5364 -147.3673 32.8742 90.4853 -89.2732 -23.3801 156.8614 -0.6105 179.9933 179.2782 -0.118 0.4298 -179.8792 -179.6065 0.0845 0.2884 -179.4021 179.6833 -0.0072 -61.03 55.8313 177.4848 116.224 -126.9148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:15,13,12,11,10,8,5,14,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s5;s5;s8;s8;s10;s11;s4;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668317 0.000000 2.286869 2.786424 0.000000 2.698376 2.306972 1.409216 0.000000 3.620291 2.981990 1.496956 2.426987 0.000000 4.127180 4.307233 2.457840 3.723274 1.504417 0.000000 3.674291 4.837684 2.826841 4.231711 2.526086 1.406359 0.000000 2.402550 4.360340 2.510026 3.784122 2.925700 2.521139 1.498276 0.000000 1.217650 3.360496 1.429672 2.423692 2.535137 2.913357 2.547707 1.509303 0.000000 5.509803 5.360636 3.707366 4.835729 2.513695 1.401235 2.429767 3.805285 4.302193 0.000000 4.830866 6.197907 4.199467 5.608015 3.810839 2.429229 1.402173 2.510103 3.813544 2.799916 0.000000 6.334422 6.608018 4.832291 6.072703 3.799415 2.424485 2.802039 4.300143 5.148612 1.396957 2.422751 0.000000 6.050460 6.963883 5.028582 6.395066 4.304499 2.800269 2.425003 3.794735 4.951706 2.421859 1.396823 1.398706 0.000000 3.284162 1.213613 2.460078 1.435238 3.103714 4.514354 5.036635 4.476550 3.181322 5.612356 6.438087 6.892460 7.243524 0.000000 4.197527 2.410165 3.760154 2.456133 4.512576 5.946927 6.465953 5.814557 4.410083 7.002326 7.866591 8.307855 8.685009 1.497817 0.000000 4.406436 3.385568 2.123264 2.587674 1.116168 2.174861 3.411876 3.951318 3.426547 2.674389 4.573325 4.051777 4.825552 3.324304 4.540947 0.000000 3.968639 2.374426 2.165278 2.789361 1.121436 2.164697 3.060886 3.316756 2.976433 3.035473 4.306619 4.283815 4.796939 2.918538 4.367132 1.795841 0.000000 2.803880 4.309398 3.173647 4.308215 3.433822 3.110853 2.147276 1.118250 2.133746 4.335070 2.952039 4.778424 4.218537 4.672891 6.019718 4.539264 3.467863 0.000000 2.612945 5.313855 3.305040 4.502547 3.914581 3.383209 2.164135 1.115993 2.133568 4.548578 2.688840 4.815925 4.057435 5.298367 6.523050 4.862252 4.409937 1.768021 0.000000 6.113395 5.410998 4.062300 4.952745 2.718929 2.163741 3.418439 4.682674 4.932205 1.089229 3.889128 2.156257 3.407390 5.650659 6.953256 2.461352 3.140287 5.195196 5.494076 0.000000 4.989566 6.817830 4.839701 6.234870 4.688044 3.417793 2.164224 2.717541 4.156718 3.888688 1.088787 3.407688 2.155923 7.044320 8.437941 5.525230 5.143061 3.011504 2.501346 4.977887 0.000000 2.663293 3.187301 2.018022 1.032378 3.261310 4.391675 4.748204 4.175169 2.730427 5.502250 6.064278 6.667650 6.905954 2.128253 2.621556 3.346408 3.774686 4.811681 4.677252 5.659191 6.602363 0.000000 7.396565 7.468571 5.793058 6.963537 4.669555 3.410501 3.890836 5.388918 6.206833 2.157217 3.409016 1.088797 2.160171 7.768521 9.156289 4.744857 5.106865 5.843727 5.883986 2.480797 4.305601 7.564035 0.000000 6.961318 8.023714 6.083428 7.459699 5.393568 3.889356 3.411125 4.665538 5.915458 3.408430 2.156873 2.159994 1.089087 8.317836 9.759521 5.893810 5.862985 5.019367 4.759503 4.305614 2.480105 7.935694 2.488130 0.000000 5.038469 2.581404 4.589861 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22.30336 22.40309 22.46532 22.53248 22.58151 22.61373 22.62701 22.65322 22.70081 22.70844 22.80220 31.42486 31.49900 41.53224 41.57210 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85925 0.97004 0.83615 1.15591 1.17784 1.08103 0.29412 0.33235 0.37958 1.13244 0.85924 0.97160 0.84018 1.29205 1.03708 1.08466 0.40002 0.36058 0.24049 1.15935 0.83089 0.83428 0.72526 0.88987 0.96349 1.16584 0.12432 0.08488 0.36340 1.15933 0.83099 0.83786 0.74763 0.86956 1.15193 1.02820 0.08766 0.40106 0.23081 1.17428 0.81412 0.72855 0.70652 0.85619 0.83155 0.96147 0.08680 0.11443 0.23344 1.17432 0.81381 0.75356 0.40700 0.90636 0.91396 0.79377 -0.09656 -0.16183 0.16395 1.17432 0.81386 0.75298 0.39027 0.92119 0.90079 0.79019 -0.09071 -0.13127 0.18119 1.17417 0.81412 0.72125 0.70506 0.87043 0.92384 0.92631 0.09593 0.19810 0.22156 1.17453 0.81397 0.79600 0.23107 0.90335 0.83823 0.75235 0.08627 0.05140 0.15568 1.17435 0.81401 0.75232 0.53687 0.92557 0.92652 0.78133 0.06606 0.19949 0.24743 1.17435 0.81402 0.75237 0.53291 0.92248 0.93041 0.78092 0.03024 0.20624 0.24095 1.17438 0.81413 0.75540 0.51349 0.93273 0.91763 0.77319 0.06831 0.06151 0.22813 1.17438 0.81413 0.75521 0.51562 0.94336 0.90880 0.77071 0.14493 -0.00315 0.21985 1.17458 0.81410 0.80412 0.21114 0.90638 0.74928 0.82719 0.04223 0.12584 0.05326 1.17414 0.81431 0.72475 0.72125 0.87708 0.94003 0.94391 0.14895 0.23136 0.23263 0.50795 0.25744 0.50015 0.22444 0.49925 0.23779 0.50176 0.24197 0.51951 0.23774 0.51962 0.23793 0.48961 0.18730 0.51909 0.24729 0.51912 0.24737 0.50333 0.23751 0.50447 0.23907 0.50696 0.24949 0.8557 -1.2217 -1.9418 2.4485 -72.5986 -88.0934 -89.9151 4.8118 8.9186 4.9169 10.9371 -4.5577 -6.3793 4.8118 8.9186 4.9169 -23.8403 -4.7636 20.3850 32.6937 -6.6473 -19.4798 -6.4980 12.0303 4.5552 1.8438 -3144.1021 -828.5153 -247.0099 -12.4508 42.1684 -11.7647 -24.9226 1.1166 -42.9601 -741.3107 -694.8223 -179.2800 21.0736 -7.7215 -27.6771 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 0 192.1298999999999 AuxInfo=1/0/N:15,13,12,11,10,8,5,14,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s5;s5;s8;s8;s10;s11;s4;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.573786 0.000000 2.314474 2.836084 0.000000 2.649820 2.338627 1.415563 0.000000 3.705459 2.936253 1.483469 2.481989 0.000000 4.156465 4.436987 2.489497 3.741258 1.520335 0.000000 3.694062 5.274254 2.847799 4.226729 2.550826 1.416900 0.000000 2.467621 5.036078 2.465718 3.751404 2.939612 2.539098 1.520564 0.000000 1.274003 4.026359 1.388836 2.369080 2.563290 2.919890 2.553151 1.522306 0.000000 5.524135 5.295020 3.773562 4.868348 2.538941 1.415580 2.450519 3.840394 4.313702 0.000000 4.826713 6.651011 4.247606 5.602431 3.845285 2.446037 1.415808 2.556074 3.823426 2.815946 0.000000 6.339956 6.666665 4.919537 6.104195 3.841763 2.454906 2.837017 4.357340 5.170411 1.411403 2.444767 0.000000 6.046412 7.251506 5.109539 6.412015 4.352897 2.832757 2.457201 3.854637 4.972282 2.444331 1.411527 1.414657 0.000000 3.826743 1.265916 2.456996 1.396917 3.068182 4.546435 5.237836 4.828634 3.546466 5.534500 6.640363 6.877878 7.352838 0.000000 4.629426 2.459638 3.785338 2.447152 4.517259 5.965264 6.619854 6.110424 4.693644 6.912172 8.010284 8.255050 8.738888 1.524044 0.000000 4.322140 2.912628 2.094374 2.545730 1.105054 2.168586 3.385828 3.897474 3.334052 2.716801 4.561357 4.096577 4.849862 2.968413 4.250844 0.000000 4.287420 2.519969 2.119260 2.947513 1.106102 2.187049 3.156744 3.449724 3.170001 3.007438 4.401087 4.295364 4.862318 3.089575 4.598285 1.770393 0.000000 2.968991 5.068464 2.946924 4.199859 3.338863 3.073167 2.168311 1.110589 2.134820 4.332090 3.060895 4.838773 4.324094 5.053577 6.379482 4.410181 3.502804 0.000000 2.586164 6.002764 3.330616 4.468756 3.948565 3.415507 2.182905 1.102793 2.124864 4.599469 2.726148 4.883569 4.117138 5.654935 6.812661 4.822570 4.539094 1.772337 0.000000 6.130213 5.100375 4.126483 4.996035 2.735132 2.177465 3.442499 4.715070 4.942545 1.096875 3.912789 2.176280 3.438329 5.445181 6.755727 2.534408 3.053674 5.170116 5.547470 0.000000 4.973089 7.404125 4.877128 6.215115 4.723596 3.437601 2.175126 2.759168 4.162489 3.912526 1.096609 3.438782 2.176730 7.320716 8.647631 5.504666 5.261712 3.163116 2.521465 5.009347 0.000000 2.215418 3.242645 2.030446 1.028748 3.316580 4.370366 4.617816 3.936153 2.433125 5.544650 5.928836 6.679887 6.842668 2.122461 2.633665 3.396714 3.893828 4.477255 4.427094 5.767526 6.410914 0.000000 7.398382 7.424668 5.890419 7.001377 4.714692 3.445815 3.932297 5.452590 6.231420 2.176772 3.439307 1.095287 2.182035 7.696565 9.043478 4.807201 5.099864 5.911744 5.960746 2.505219 4.346398 7.608223 0.000000 6.947768 8.343481 6.171817 7.475245 5.448271 3.928115 3.447701 4.731618 5.937915 3.438770 2.177097 2.181703 1.095374 8.442077 9.819415 5.924772 5.937111 5.153679 4.822755 4.345622 2.506333 7.861748 2.517079 0.000000 5.554945 2.795572 4.435250 3.146591 4.893376 6.348854 7.179538 6.863351 5.500052 7.113574 8.540715 8.487807 9.124409 2.156063 1.103824 4.397081 4.956839 7.181483 7.612671 6.792704 9.266898 3.442388 9.175817 10.205460 0.000000 5.079678 2.755111 4.432703 3.206427 5.205094 6.675258 7.258317 6.615361 5.227729 7.679900 8.669681 9.025215 9.464579 2.147869 1.103137 5.078421 5.106140 6.723515 7.318617 7.545300 9.257874 3.364189 9.839145 10.548479 1.778766 0.000000 4.327487 3.370440 3.951648 2.543642 4.904184 6.233569 6.744650 6.136076 4.638221 7.236344 8.095884 8.512662 8.892156 2.209804 1.103058 4.648743 5.192314 6.525573 6.686940 7.173386 8.654104 2.290535 9.334253 9.944218 1.793230 1.797903 0.000000 1.2822521 0.3523547 0.2903043 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= 170 171 171 172 172 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 6008 LenP2D= 20369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.67D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.108496549434 -684.948439133438 0.160057415996 -685.345738190451 -0.397299057013 -685.413097052053 -0.067358861602 -685.432573048115 -0.019475996062 -685.435253869496 -0.002680821381 -685.435378453200 -0.000124583704 -685.435406606510 -0.000028153310 -685.435411131502 -0.000004524991 -685.435517313658 -0.000106182157 -685.435517040093 0.000000273565 -685.435517554103 -0.000000514010 -685.435517571113 -0.000000017010 -685.435517601740 -0.000000030627 -685.435517603086 -0.000000001347 -685.435517603116 -0.000000000029 -685.435517603139 -0.000000000023 -685.435517603 17 6.827385125101e+02 -3.527611056309e+03 1.195191934252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36647307e-01 -4.80644457e-01 -7.63976821e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.048696378 0.048341452 0.000060167 0.021164367 -0.017564807 0.062582044 0.015383599 -0.013926677 0.021649357 -0.012572061 0.013907022 -0.007260887 -0.004409729 -0.004561423 -0.002813860 -0.003749918 -0.003762267 -0.002111645 -0.001158948 0.001746030 -0.000349935 0.003724843 0.009407385 0.008394020 0.028308284 -0.042533717 -0.010158342 -0.000070986 -0.004823686 -0.001132687 0.001830494 0.002779853 0.000546389 0.007587643 -0.008148069 -0.001822186 0.011054051 0.003936169 0.001473448 -0.003983769 0.016236611 -0.060127374 -0.018353283 -0.002579487 -0.000251876 0.001058898 0.006685558 0.004244658 -0.001002147 0.004467309 -0.006852754 -0.002518911 -0.000587895 -0.004449615 -0.003677920 -0.005620495 0.001159672 -0.001789273 -0.004311047 -0.001519577 0.000390683 0.005143026 0.001234961 -0.002433200 -0.006756967 0.002866799 0.003510494 -0.002874911 -0.001090382 0.004405669 0.001079825 0.000121038 0.003136139 0.000443985 0.000956492 0.000522349 0.004069256 -0.000903387 0.002339008 -0.000192033 -0.004444540 0.062582044 0.015157988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -685.449377776720 -685.449416262093 -0.000038485373 -685.449415112738 0.000001149356 -685.449347603451 0.000067509287 -685.449347644673 -0.000000041223 -685.449347715609 -0.000000070936 -685.449347814197 -0.000000098588 -685.449347826927 -0.000000012730 -685.449347827463 -0.000000000537 -685.449347827542 -0.000000000079 -685.449347827570 -0.000000000028 -685.449347828 11 6.821681344392e+02 -3.498859972513e+03 1.180955502383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V -18.744799 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2.876792 2.871452 2.708464 3.495740 3.004472 3.453520 2.922576 3.314936 5.131410 5.157070 57.410647 57.406978 57.403955 57.409257 57.404080 57.386959 57.401376 57.398737 57.392171 57.393008 57.384156 80.093153 80.052815 105.846717 105.844535 6.821681344392D+02 PT3989.200S 2017-11-30T09:20:18.000+01:00 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.218700 -0.218347 -0.141576 -0.345028 -0.507342 0.331656 0.297179 -0.650747 0.197154 -0.423940 -0.384875 -0.238904 -0.243850 0.291881 -0.808398 0.234610 0.275416 0.262961 0.256273 0.242750 0.242449 0.323088 0.233616 0.233505 0.259153 0.256461 0.243553 0.00000 -10.01219 -9.95432 -9.93087 -9.93038 -9.92397 -9.91760 -9.91644 -9.91624 -9.91599 -9.91073 -0.98858 -0.95108 -0.90864 -0.81527 -0.78263 -0.72383 -0.71168 -0.67692 -0.66674 -0.63233 -0.57855 -0.55539 -0.55429 -0.52269 -0.47315 -0.46127 -0.44695 -0.44139 -0.42371 -0.41381 -0.40854 -0.39884 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13252 0.85920 0.97146 0.86357 1.16531 1.15764 1.05334 0.35298 0.35364 0.38262 1.13252 0.85921 0.97268 0.86252 1.27465 1.07885 1.02562 0.42700 0.34830 0.28576 1.15921 0.83107 0.82722 0.68446 0.90191 0.98404 1.17098 0.11951 0.04745 0.37190 1.15925 0.83106 0.83719 0.71543 0.89261 1.08683 1.09241 0.12382 0.26734 0.33217 1.17427 0.81413 0.73251 0.68396 0.84761 0.82636 0.98325 0.08098 0.09865 0.23152 1.17435 0.81387 0.75045 0.43583 0.89046 0.91855 0.78819 -0.08523 -0.17697 0.19670 1.17437 0.81389 0.75101 0.42844 0.91208 0.89603 0.78193 -0.07540 -0.14215 0.18590 1.17418 0.81412 0.72082 0.71584 0.85992 0.92457 0.92912 0.10494 0.18239 0.21888 1.17452 0.81411 0.79044 0.23361 0.89520 0.82421 0.76784 0.08688 0.05127 0.16138 1.17438 0.81405 0.75129 0.55016 0.91644 0.92880 0.77104 0.05022 0.18275 0.24389 1.17439 0.81404 0.75254 0.54705 0.91047 0.93456 0.76915 0.05046 0.19240 0.24422 1.17441 0.81416 0.75518 0.52778 0.92117 0.92185 0.76201 0.05735 0.06524 0.23970 1.17442 0.81416 0.75555 0.52718 0.93661 0.90798 0.75959 0.14614 -0.02070 0.23418 1.17460 0.81424 0.79927 0.22417 0.87658 0.79128 0.79881 0.04953 0.09385 0.08948 1.17418 0.81434 0.72687 0.71579 0.87581 0.93870 0.92508 0.15650 0.22735 0.20432 0.50978 0.24838 0.50592 0.20263 0.50319 0.23696 0.50655 0.23538 0.51559 0.24582 0.51567 0.24489 0.47836 0.18462 0.51559 0.25213 0.51559 0.25209 0.50337 0.24236 0.50325 0.24036 0.50967 0.26982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.292277 -0.267109 -0.097749 -0.338118 -0.473235 0.293796 0.273913 -0.644772 0.200533 -0.383018 -0.389278 -0.238864 -0.235117 0.288195 -0.758940 0.241849 0.291453 0.259853 0.258063 0.238591 0.239440 0.337022 0.232278 0.232318 0.254274 0.256390 0.220508 0.00000 6.72516296e-01 -3.72047136e-01 -6.03362919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7094 -0.9456 -1.5336 2.4836 -74.0165 -92.8047 -90.5196 2.1109 7.3442 7.3850 11.7638 -7.0245 -4.7393 2.1109 7.3442 7.3850 -7.5730 -7.4649 22.8681 46.1954 4.4222 -27.1256 -5.5686 11.7904 3.4433 -9.2688 -3208.3379 -1032.6445 -210.9386 -88.3471 20.4037 -68.4621 36.2299 -14.1443 -6.9962 -795.5172 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0.000001884 0.000001862 0.000006305 0.000001520 -0.000001695 0.000006627 -0.000002284 0.000006474 -0.000006717 0.000009694 0.000005292 -0.000006455 0.000007271 -0.000002876 -0.000004778 0.000005346 192.1298999999999 AuxInfo=1/0/N:15,13,12,11,10,8,5,14,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s5;s5;s8;s8;s10;s11;s4;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000217642 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:15,13,12,11,10,8,5,14,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s5;s5;s8;s8;s10;s11;s4;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13664.inp" -scrdir="/scratch/" chk=000217642-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 000217642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000038 0.117617 0.033316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.980108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.2869734527 174 408 174 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:15,13,12,11,10,8,5,14,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s5;s5;s8;s8;s10;s11;s4;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.573786 0.000000 2.314474 2.836084 0.000000 2.649819 2.338627 1.415563 0.000000 3.705459 2.936253 1.483470 2.481989 0.000000 4.156465 4.436988 2.489498 3.741258 1.520336 0.000000 3.694061 5.274254 2.847799 4.226729 2.550826 1.416900 0.000000 2.467620 5.036079 2.465718 3.751404 2.939613 2.539099 1.520565 0.000000 1.274002 4.026360 1.388836 2.369081 2.563291 2.919891 2.553151 1.522306 0.000000 5.524134 5.295020 3.773562 4.868348 2.538941 1.415579 2.450519 3.840395 4.313702 0.000000 4.826712 6.651011 4.247606 5.602432 3.845285 2.446036 1.415809 2.556075 3.823426 2.815945 0.000000 6.339956 6.666666 4.919538 6.104195 3.841763 2.454906 2.837018 4.357340 5.170412 1.411403 2.444767 0.000000 6.046412 7.251507 5.109540 6.412015 4.352897 2.832756 2.457202 3.854638 4.972282 2.444331 1.411527 1.414656 0.000000 3.826743 1.265916 2.456996 1.396917 3.068182 4.546436 5.237836 4.828634 3.546466 5.534500 6.640363 6.877878 7.352838 0.000000 4.629426 2.459638 3.785339 2.447152 4.517259 5.965265 6.619854 6.110425 4.693645 6.912173 8.010285 8.255051 8.738889 1.524045 0.000000 4.322139 2.912628 2.094374 2.545730 1.105053 2.168586 3.385827 3.897474 3.334052 2.716801 4.561356 4.096577 4.849862 2.968413 4.250844 0.000000 4.287419 2.519968 2.119260 2.947513 1.106102 2.187050 3.156743 3.449724 3.170002 3.007439 4.401086 4.295365 4.862319 3.089574 4.598285 1.770393 0.000000 2.968990 5.068464 2.946924 4.199859 3.338863 3.073167 2.168310 1.110589 2.134821 4.332090 3.060895 4.838773 4.324094 5.053577 6.379483 4.410180 3.502804 0.000000 2.586163 6.002764 3.330616 4.468756 3.948565 3.415507 2.182904 1.102793 2.124864 4.599469 2.726148 4.883568 4.117138 5.654935 6.812661 4.822569 4.539093 1.772336 0.000000 6.130212 5.100375 4.126483 4.996035 2.735132 2.177464 3.442499 4.715071 4.942545 1.096875 3.912789 2.176280 3.438328 5.445181 6.755727 2.534408 3.053675 5.170115 5.547469 0.000000 4.973088 7.404125 4.877128 6.215114 4.723595 3.437601 2.175125 2.759168 4.162489 3.912526 1.096609 3.438781 2.176731 7.320716 8.647631 5.504665 5.261711 3.163115 2.521465 5.009347 0.000000 2.215419 3.242646 2.030445 1.028748 3.316580 4.370366 4.617815 3.936153 2.433125 5.544650 5.928836 6.679887 6.842668 2.122462 2.633665 3.396714 3.893827 4.477256 4.427094 5.767526 6.410913 0.000000 7.398382 7.424669 5.890420 7.001378 4.714693 3.445815 3.932297 5.452591 6.231421 2.176772 3.439307 1.095288 2.182035 7.696566 9.043479 4.807201 5.099865 5.911744 5.960746 2.505219 4.346398 7.608223 0.000000 6.947768 8.343481 6.171818 7.475245 5.448272 3.928115 3.447701 4.731619 5.937916 3.438770 2.177097 2.181703 1.095375 8.442077 9.819416 5.924772 5.937112 5.153679 4.822755 4.345623 2.506333 7.861748 2.517080 0.000000 5.554945 2.795572 4.435250 3.146591 4.893376 6.348855 7.179538 6.863351 5.500052 7.113574 8.540715 8.487807 9.124409 2.156063 1.103824 4.397081 4.956838 7.181484 7.612671 6.792704 9.266898 3.442388 9.175817 10.205460 0.000000 5.079678 2.755110 4.432703 3.206426 5.205094 6.675258 7.258316 6.615360 5.227729 7.679900 8.669681 9.025215 9.464579 2.147869 1.103137 5.078421 5.106140 6.723515 7.318616 7.545299 9.257873 3.364189 9.839145 10.548479 1.778767 0.000000 4.327487 3.370440 3.951647 2.543642 4.904184 6.233569 6.744649 6.136076 4.638221 7.236344 8.095884 8.512662 8.892155 2.209804 1.103058 4.648743 5.192314 6.525573 6.686939 7.173386 8.654103 2.290535 9.334253 9.944218 1.793231 1.797904 0.000000 C11H12N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:15,13,12,11,10,8,5,14,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s5;s5;s8;s8;s10;s11;s4;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2822520 0.3523546 0.2903043 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= 6555 NPrTT= 33762 LenC2= 6008 LenP2D= 20369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.67D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 171 171 171 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.106383281742 -684.778321499941 0.328061781801 -685.256240191515 -0.477918691574 -685.446826149306 -0.190585957790 -685.447718180593 -0.000892031287 -685.448965178616 -0.001246998023 -685.449185906446 -0.000220727829 -685.449240657396 -0.000054750950 -685.449246305837 -0.000005648441 -685.449311075648 -0.000064769812 -685.449309936310 0.000001139338 -685.449311552123 -0.000001615812 -685.449311574957 -0.000000022834 -685.449311588516 -0.000000013560 -685.449311589787 -0.000000001271 -685.449311589885 -0.000000000097 -685.449311589913 -0.000000000028 -685.449311589917 -0.000000000004 -685.449311590 18 6.821683688504e+02 -3.498860320065e+03 1.180955666172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595613. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 3.02D+02 7.45D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 9.94D+01 1.91D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 4.15D-01 6.77D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 1.81D-04 9.82D-04. 61 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 2.98D-08 1.55D-05. 5 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 2.80D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 9.01D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.456 3.597 143.178 -1.121 0.898 78.763 284.034 9.583 308.540 -7.753 -12.107 143.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1250.800S 2017-11-30T09:25:39.000+01:00 -18.74480 -18.74263 -14.08019 -14.06845 -10.01513 -10.01220 -9.95432 -9.93087 -9.93038 -9.92397 -9.91759 -9.91643 -9.91623 -9.91598 -9.91072 -0.98858 -0.95107 -0.90863 -0.81527 -0.78262 -0.72382 -0.71168 -0.67692 -0.66674 -0.63233 -0.57855 -0.55539 -0.55429 -0.52269 -0.47314 -0.46127 -0.44695 -0.44139 -0.42371 -0.41381 -0.40854 -0.39884 -0.39458 -0.38019 -0.37532 -0.36376 -0.35882 -0.35225 -0.35125 -0.32536 -0.31953 -0.31250 -0.31009 -0.26730 -0.23583 -0.23141 -0.21665 -0.21472 -0.19995 -0.05195 -0.04617 -0.04326 -0.02082 0.04582 0.06949 0.07901 0.08284 0.09717 0.10322 0.11010 0.11882 0.12390 0.13464 0.13887 0.14437 0.14918 0.15644 0.16511 0.17281 0.17466 0.18785 0.19252 0.21344 0.22175 0.22829 0.23228 0.24179 0.24596 0.25194 0.26283 0.27166 0.27758 0.28826 0.30670 0.31209 0.31993 0.32455 0.33776 0.35374 0.35735 0.36250 0.36997 0.37893 0.38344 0.39046 0.39122 0.40876 0.41213 0.42233 0.42605 0.42818 0.44791 0.47022 0.47170 0.48119 0.50397 0.51082 0.52564 0.53660 0.57018 0.58570 0.60529 0.61169 0.62116 0.63625 0.66740 0.67649 0.70064 0.70487 0.71421 0.73399 0.76412 0.77208 0.78611 0.82484 0.85120 0.86118 0.89303 0.90057 0.90856 0.92888 0.94208 0.95662 0.96721 0.98411 0.99379 1.03552 1.04417 1.07727 1.08990 1.11716 1.12726 1.15120 1.19321 1.20965 1.22930 1.28192 1.30297 1.35167 1.38906 1.45319 1.47209 1.65527 1.67697 22.29488 22.38112 22.44931 22.52619 22.56926 22.60016 22.61419 22.64020 22.67869 22.68842 22.77863 31.42033 31.46841 41.53875 41.54835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.292214 -0.267157 -0.097706 -0.338093 -0.473341 0.293664 0.274053 -0.644748 0.200347 -0.382935 -0.389257 -0.238845 -0.235102 0.288279 -0.758959 0.241858 0.291478 0.259849 0.258066 0.238566 0.239431 0.337020 0.232259 0.232307 0.254270 0.256400 0.220509 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.292214 -0.267157 -0.097706 -0.001072 0.059996 0.293664 0.274053 -0.126833 0.200347 -0.144368 -0.149826 -0.006586 -0.002795 0.288279 -0.027781 0.00000 6.32952295e-01 -4.18937442e-01 -6.15349363e-01 1.83455726e+02 3.59699967e+00 1.43177547e+02 -1.12079647e+00 8.97889801e-01 7.87631476e+01 -11.0899 -6.5318 -0.0005 0.0003 0.0005 1.2172 26.7012 39.0976 72.5289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6515 38.9754 72.5284 92.5968 98.0470 137.3034 169.3798 228.3226 257.4653 291.8559 302.1163 346.6329 394.4240 430.8676 453.7167 486.9725 545.1802 553.1111 559.6225 588.7395 608.1529 620.2552 696.7639 724.6403 738.0474 755.4057 812.5980 860.5518 881.3667 924.3954 927.1553 963.0945 981.0385 988.5023 991.0446 1037.7584 1038.3433 1076.5025 1118.8874 1171.9033 1176.3242 1179.2194 1201.7786 1215.6381 1232.9713 1255.8246 1283.3039 1296.1108 1323.3594 1383.8962 1387.0142 1402.1752 1439.9474 1445.9913 1449.1703 1466.8759 1473.8895 1490.3480 1502.2014 1576.4493 1600.3309 1617.1516 1628.1072 2966.6276 2996.8364 2999.9905 3048.0557 3073.2211 3098.8476 3107.4185 3121.0553 3126.1339 3143.7240 3164.6761 3456.4007 3.6107 4.4281 1.6366 2.6000 3.0424 4.5390 2.6643 2.8103 6.5016 3.8212 4.1485 3.8461 4.9094 3.6326 4.0249 2.9286 2.9516 2.3303 3.2259 2.9714 4.9511 4.7620 4.2344 4.2538 4.1112 1.2728 3.5960 1.8171 2.3927 2.1668 2.4659 1.7989 1.8226 1.5348 1.5330 2.2659 1.6273 3.3764 2.2488 1.1947 1.0810 2.4343 2.1336 1.6543 1.4268 1.3947 3.0500 3.9521 1.6055 6.8104 1.2356 2.2113 1.3087 1.7915 1.0477 1.0881 1.2636 2.2259 1.6756 9.1036 6.9719 6.5204 7.0494 1.0684 1.0604 1.0357 1.1010 1.0912 1.0987 1.1007 1.0867 1.0895 1.0935 1.1006 1.0774 0.0015 0.0040 0.0051 0.0131 0.0172 0.0504 0.0450 0.0863 0.2539 0.1918 0.2231 0.2723 0.4500 0.3973 0.4882 0.4092 0.5169 0.4200 0.5952 0.6068 1.0789 1.0794 1.2112 1.3160 1.3194 0.4279 1.3990 0.7928 1.0951 1.0909 1.2489 0.9831 1.0335 0.8836 0.8871 1.4377 1.0337 2.3053 1.6587 0.9667 0.8813 1.9944 1.8156 1.4404 1.2779 1.2960 2.9594 3.9116 1.6566 7.6847 1.4005 2.5616 1.5988 2.2070 1.2963 1.3794 1.6173 2.9130 2.2278 13.3298 10.5201 10.0468 11.0095 5.5400 5.6113 5.4919 6.0270 6.0724 6.2160 6.2623 6.2370 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