Gaussian 09 GINC-KIMIK2132 CBGUSER 000050974 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.0959999999999 0 1 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,4,5,3,1,2/CRV:7.3,8.3,9.2,11.1,12.1,13.1/rA:29OOO1O1O1NN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s6s8;s1s8;s2s6;s1s4;s2s5;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16882.inp" -scrdir="/scratch/" chk=000050974.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 6 6 6 8 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 10 12 11 13 7 12 13 7 9 11 9 10 16 17 18 19 20 21 22 23 14 15 24 25 26 27 28 29 1.421 1.3678 1.4431 1.3629 1.2368 1.2236 1.2234 1.3166 1.4655 1.4771 1.5253 1.5228 1.0978 1.0977 1.0992 1.0988 1.0964 1.0965 1.0981 1.0986 1.4987 1.4986 1.0929 1.0928 1.0939 1.0928 1.093 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 9 3 9 9 9 10 10 16 6 6 6 8 8 18 1 1 1 8 8 20 2 2 2 6 6 22 1 1 4 2 2 5 12 12 12 24 24 25 13 13 13 27 27 28 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 9 11 11 6 10 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 6 22 23 22 23 23 4 14 14 5 15 15 24 25 26 25 26 26 27 28 29 28 29 29 115.8293 116.0256 112.2801 114.908 110.3318 111.391 111.5163 110.4954 111.1753 109.2515 108.4506 105.7609 110.3065 111.9069 110.2232 111.0809 106.8387 106.2867 108.8627 109.4448 109.3779 110.0263 110.008 109.1061 113.4243 108.7279 108.7119 108.8297 110.1798 106.7429 126.0294 109.9135 124.0571 126.4159 109.5056 124.0784 109.8067 109.8086 109.3764 110.6561 108.5717 108.5886 109.8341 109.8309 109.3656 110.6494 108.5871 108.5398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 13 13 13 11 11 9 11 7 7 7 11 11 11 7 7 7 9 9 9 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 1 1 1 4 4 4 2 2 2 5 5 5 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 12 12 11 11 11 13 13 7 7 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 8 20 21 4 14 6 22 23 5 15 3 3 8 18 19 8 18 19 2 22 23 2 22 23 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 24 25 26 24 25 26 27 28 29 27 28 29 179.997 59.7061 -59.7747 0.0122 179.9781 177.1664 55.9489 -59.8993 -0.0094 179.8996 -149.9896 82.8352 78.979 -45.2276 -163.2794 -151.4374 84.3561 -33.6958 70.1723 -168.6674 -51.9493 -57.9873 63.1731 179.8911 -179.1081 -54.4273 61.0842 59.1746 -176.1446 -60.6331 -57.9402 66.7406 -177.7479 179.3586 -60.7103 59.5204 -58.2066 61.7245 -178.0449 56.6168 176.5479 -63.2214 60.8688 -61.0182 179.9144 -119.1645 118.9486 -0.1189 -61.2876 60.6232 179.638 118.624 -119.4652 -0.4504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 5928 LenP2D= 19268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.44D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00170 0.00198 0.00285 0.00404 0.00496 0.00779 0.00834 0.01129 0.02115 0.02542 0.03308 0.03870 0.04348 0.04506 0.04654 0.05010 0.05342 0.05490 0.05557 0.06622 0.07237 0.07356 0.07412 0.07465 0.07514 0.08078 0.09728 0.10397 0.11307 0.11938 0.13256 0.13962 0.14280 0.15937 0.16009 0.16029 0.16074 0.16404 0.16555 0.17875 0.20736 0.21859 0.22227 0.23123 0.23948 0.24759 0.25029 0.25357 0.25701 0.26799 0.27735 0.29856 0.30240 0.32058 0.32399 0.32795 0.33341 0.33586 0.33867 0.33990 0.34041 0.34125 0.34212 0.34352 0.34376 0.34420 0.34476 0.34515 0.34664 0.34855 0.35094 0.36930 0.40081 0.43084 0.48955 0.50848 0.52141 0.80350 0.91689 0.93539 RFO step: Lambda=-7.95506748D-09. 1 2 3 0.00159237 0.00000404 0.00000000 0.00000392 0.00000007 0.00000007 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 2.81490 2.65125 2.83430 2.65992 2.41250 2.36403 2.36591 2.67025 2.79095 2.73993 2.91970 2.89182 2.08768 2.08851 2.08789 2.08982 2.08982 2.09041 2.08032 2.07909 2.85870 2.85331 2.08457 2.08679 2.07733 2.08659 2.08456 2.07713 2.02029 2.02926 1.99708 2.12917 2.15633 2.00805 1.92334 1.92353 1.91939 1.89265 1.91252 1.89193 1.97401 1.83933 1.90942 1.93582 1.91328 1.88911 1.85593 1.89771 1.89679 1.95876 1.96408 1.88871 1.95892 1.89547 1.81309 1.92795 1.88879 1.97790 2.14202 1.92678 2.21436 2.14444 1.92351 2.21521 1.92588 1.91936 1.91367 1.87298 1.92071 1.91086 1.91762 1.92433 1.91638 1.86983 1.91209 1.92308 3.12552 1.01295 -1.03927 0.00098 3.13604 1.60630 -0.53035 -2.64044 -0.04673 3.08712 3.11652 0.01113 2.06595 -0.05159 -2.07916 -1.11247 3.05317 1.02560 1.68455 -2.48051 -0.30594 -1.41750 0.70063 2.87520 -3.10088 -1.03874 1.04639 1.09412 -3.12692 -1.04179 -0.99067 1.07147 -3.12659 -3.14012 -1.06721 1.06828 -1.03332 1.03960 -3.10810 1.02874 3.10166 -1.04604 0.93528 -1.12760 3.05361 -2.21319 2.00711 -0.09486 -1.12354 0.93348 3.05554 2.00993 -2.21624 -0.09418 0.00000 -0.00002 -0.00004 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00008 0.00010 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00003 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00007 0.00000 -0.00006 -0.00006 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00019 0.00018 0.00004 0.00014 -0.00033 0.00017 -0.00016 -0.00014 -0.00014 -0.00007 -0.00005 0.00015 0.00011 0.00013 -0.00015 -0.00041 0.00006 -0.00001 -0.00017 -0.00014 -0.00019 -0.00009 -0.00006 -0.00011 0.00029 0.00034 0.00023 0.00021 0.00026 0.00015 -0.00003 -0.00006 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00004 0.00002 0.00005 0.00003 0.00005 0.00000 -0.00002 0.00000 0.00006 0.00004 0.00007 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00545 -0.00529 -0.00494 -0.00572 -0.00556 -0.00521 -0.00002 -0.00004 -0.00008 0.00001 -0.00001 0.00001 0.00000 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00012 -0.00016 -0.00016 0.00011 0.00007 -0.00006 -0.00007 -0.00004 0.00005 0.00008 0.00009 0.00007 0.00010 0.00006 0.00009 0.00012 0.00008 0.00011 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 0.00029 0.00032 0.00029 0.00024 0.00027 0.00025 0.00024 0.00027 0.00025 -0.00010 -0.00006 -0.00008 -0.00006 -0.00002 -0.00004 -0.00008 -0.00005 -0.00006 0.00017 0.00016 0.00016 0.00014 0.00013 0.00012 -0.00013 -0.00011 -0.00012 -0.00010 -0.00008 -0.00009 0.00001 -0.00003 -0.00016 0.00012 -0.00002 0.00000 -0.00004 0.00007 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00008 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00004 0.00006 0.00000 -0.00003 -0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00019 0.00017 0.00003 0.00016 -0.00034 0.00017 -0.00028 -0.00030 -0.00030 0.00003 0.00003 0.00008 0.00005 0.00009 -0.00010 -0.00033 0.00016 0.00006 -0.00006 -0.00007 -0.00010 0.00003 0.00002 0.00000 0.00027 0.00033 0.00021 0.00017 0.00023 0.00011 0.00026 0.00025 0.00029 0.00023 0.00023 0.00027 0.00024 0.00023 0.00027 -0.00005 -0.00004 -0.00003 -0.00006 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00015 0.00015 0.00013 0.00015 0.00014 0.00013 -0.00558 -0.00540 -0.00506 -0.00582 -0.00564 -0.00530 2.81491 2.65122 2.83414 2.66004 2.41248 2.36403 2.36588 2.67032 2.79095 2.73993 2.91972 2.89182 2.08768 2.08851 2.08789 2.08981 2.08982 2.09041 2.08034 2.07912 2.85871 2.85329 2.08457 2.08678 2.07733 2.08664 2.08449 2.07715 2.02028 2.02926 1.99706 2.12915 2.15637 2.00806 1.92335 1.92350 1.91936 1.89268 1.91251 1.89195 1.97397 1.83933 1.90942 1.93585 1.91328 1.88913 1.85594 1.89770 1.89677 1.95877 1.96406 1.88872 1.95894 1.89551 1.81315 1.92795 1.88876 1.97782 2.14203 1.92678 2.21435 2.14443 1.92352 2.21521 1.92587 1.91937 1.91366 1.87298 1.92070 1.91087 1.91743 1.92450 1.91642 1.86999 1.91174 1.92325 3.12524 1.01265 -1.03958 0.00102 3.13607 1.60639 -0.53030 -2.64035 -0.04683 3.08680 3.11668 0.01119 2.06589 -0.05166 -2.07926 -1.11244 3.05319 1.02559 1.68482 -2.48018 -0.30573 -1.41733 0.70086 2.87531 -3.10062 -1.03849 1.04668 1.09436 -3.12669 -1.04152 -0.99043 1.07171 -3.12631 -3.14017 -1.06724 1.06825 -1.03338 1.03955 -3.10814 1.02873 3.10166 -1.04603 0.93543 -1.12746 3.05375 -2.21305 2.00726 -0.09473 -1.12912 0.92808 3.05048 2.00411 -2.22188 -0.09948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.008627 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.647245e-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 1 2 2 3 4 5 6 6 6 8 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 10 12 11 13 7 12 13 7 9 11 9 10 16 17 18 19 20 21 22 23 14 15 24 25 26 27 28 29 1.4896 1.403 1.4998 1.4076 1.2766 1.251 1.252 1.413 1.4769 1.4499 1.545 1.5303 1.1048 1.1052 1.1049 1.1059 1.1059 1.1062 1.1009 1.1002 1.5128 1.5099 1.1031 1.1043 1.0993 1.1042 1.1031 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 7 7 9 3 9 9 9 10 10 16 6 6 6 8 8 18 1 1 1 8 8 20 2 2 2 6 6 22 1 1 4 2 2 5 12 12 12 24 24 25 13 13 13 27 27 28 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 9 11 11 6 10 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 6 22 23 22 23 23 4 14 14 5 15 15 24 25 26 25 26 26 27 28 29 28 29 29 115.7543 116.268 114.4243 121.9923 123.5486 115.0529 110.1995 110.2099 109.9727 108.4409 109.5793 108.3994 113.1023 105.3858 109.402 110.9145 109.6231 108.2381 106.337 108.7306 108.678 112.2284 112.5333 108.2154 112.2378 108.6022 103.8824 110.4633 108.2197 113.3253 122.729 110.3964 126.8734 122.8675 110.2087 126.9221 110.3447 109.9713 109.6453 107.3137 110.0486 109.4841 109.8717 110.2561 109.8006 107.1336 109.5545 110.1842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 13 13 13 11 11 9 11 7 7 7 11 11 11 7 7 7 9 9 9 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 1 1 1 4 4 4 2 2 2 5 5 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 10 10 10 12 12 11 11 11 13 13 7 7 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 8 20 21 4 14 6 22 23 5 15 3 3 8 18 19 8 18 19 2 22 23 2 22 23 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 24 25 26 24 25 26 27 28 29 27 28 179.0791 58.038 -59.5459 0.0564 179.6817 92.0344 -30.3866 -151.2861 -2.6776 176.8792 178.5637 0.6375 118.3705 -2.9557 -119.1272 -63.7399 174.9339 58.7624 96.5175 -142.1227 -17.5289 -81.2168 40.143 164.7369 -177.6675 -59.5154 59.9535 62.6886 -179.1593 -59.6905 -56.7611 61.391 -179.1402 -179.9158 -61.1464 61.2079 -59.2049 59.5645 -178.0812 58.9427 177.7121 -59.9336 53.5875 -64.6067 174.9592 -126.8066 114.9992 -5.4349 -64.374 53.4845 175.0695 115.1604 -126.9811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0959999999999 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,4,5,3,1,2/CRV:7.3,8.3,9.2,11.1,12.1,13.1/rA:29OOO1O1O1NN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s6s8;s1s8;s2s6;s1s4;s2s5;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.607535 0.000000 5.994027 3.779144 0.000000 2.310229 7.713005 7.931950 0.000000 8.434702 2.309537 5.306031 9.495726 0.000000 4.849815 2.441206 2.109746 6.514582 4.204251 0.000000 5.272302 2.982408 1.236780 7.012198 4.893686 1.316643 0.000000 2.395269 4.379832 3.811364 4.219510 6.231072 2.454698 3.014015 0.000000 3.754690 2.875123 3.356697 5.152516 4.814299 1.465458 2.311749 1.525295 0.000000 1.421041 5.290736 5.268667 2.722137 7.148802 3.809153 4.361239 1.522752 2.519729 0.000000 6.054449 1.443137 2.906478 7.497805 2.740233 1.477147 2.356635 3.706164 2.415326 4.887730 0.000000 1.367824 7.643011 7.317028 1.223628 9.455384 6.097377 6.531946 3.665645 4.877217 2.363057 7.225224 0.000000 7.805308 1.362889 4.884118 8.771890 1.223438 3.682541 4.253261 5.626816 4.125648 6.462885 2.380356 8.787419 0.000000 2.348067 8.940142 8.150449 2.407756 10.737430 7.175878 7.521309 4.726388 6.099966 3.669226 8.391646 1.498685 10.118171 0.000000 8.503244 2.338163 5.916632 9.178660 2.407707 4.770335 5.155863 6.481168 4.959503 7.104480 3.684140 9.355775 1.498552 10.759758 0.000000 2.628485 4.798717 3.975869 4.621607 6.356562 2.710333 3.450131 1.097827 2.168951 2.150902 3.852025 3.925581 5.950523 4.791753 6.982468 0.000000 2.603574 4.825812 3.436855 4.604778 6.805167 2.711078 2.775156 1.097702 2.177401 2.140504 4.146179 3.902770 6.149798 4.763620 6.970201 1.750666 0.000000 4.054516 2.829740 3.743221 5.123474 5.008887 2.134939 2.532547 2.177389 1.099248 2.741284 2.896090 5.020633 4.096423 6.327651 4.614059 3.086668 2.576810 0.000000 4.023577 2.862691 4.198098 5.134097 4.449851 2.113843 3.232713 2.122505 1.098847 2.728051 2.483538 5.007444 3.877346 6.300669 4.736886 2.463086 3.053428 1.758781 0.000000 2.063668 5.292239 5.860342 2.693322 6.919458 4.124885 4.928054 2.159696 2.772080 1.096383 4.940391 2.640889 6.313750 4.012943 6.949303 2.496440 3.054418 3.074053 2.523777 0.000000 2.062907 5.292367 5.488940 2.693286 7.317169 4.109082 4.456646 2.159534 2.762329 1.096476 5.156995 2.640406 6.479706 4.011917 6.909060 3.062225 2.494099 2.528568 3.096242 1.786419 0.000000 6.036336 2.075115 3.749703 7.393937 2.658030 2.105911 3.260921 3.834195 2.675544 4.892545 1.098107 7.153132 2.623916 8.318277 4.005500 3.763765 4.495166 3.351954 2.311097 4.726389 5.319642 0.000000 6.901992 2.075304 2.696152 8.488354 2.710290 2.123342 2.604357 4.520544 3.373482 5.825299 1.098625 8.133768 2.652100 9.221342 4.020332 4.554188 4.803109 3.852224 3.542868 5.944025 6.120679 1.762921 0.000000 2.622084 9.102548 8.196876 3.102419 10.752961 7.229370 7.673043 4.834100 6.257656 3.965631 8.409967 2.133155 10.246293 1.092855 11.012883 4.647423 4.945651 6.661564 6.384272 4.189783 4.555507 8.237318 9.189880 0.000000 2.623220 9.102914 7.935869 3.101265 11.014927 7.221513 7.378718 4.835397 6.254035 3.966250 8.540633 2.133109 10.350099 1.092761 10.987038 4.978069 4.620542 6.426899 6.633294 4.556895 4.188256 8.594340 9.306926 1.797501 0.000000 3.284841 9.767909 9.180006 2.546928 11.556522 8.133260 8.497404 5.679281 6.977747 4.479757 9.303911 2.128488 10.911941 1.093889 11.471109 5.790227 5.764135 7.125386 7.107806 4.692071 4.691836 9.202111 10.176303 1.775504 1.775616 0.000000 8.752700 2.615559 5.726459 9.497603 3.099854 4.906428 5.006927 6.698462 5.200855 7.380498 3.980498 9.635464 2.133363 11.013366 1.092826 7.290032 7.027597 4.725998 5.200880 7.376884 7.084492 4.550789 4.193342 11.328554 11.138951 11.743845 0.000000 8.029279 2.610478 6.280028 8.464522 3.104277 4.876497 5.354775 6.209042 4.734932 6.610011 3.977759 8.759057 2.133474 10.206586 1.093029 6.785817 6.774418 4.273353 4.413026 6.378471 6.338628 4.195837 4.562052 10.513208 10.488291 10.844723 1.797624 0.000000 9.480900 3.276010 6.817582 10.097972 2.546880 5.711754 6.143842 7.467725 5.947965 8.078697 4.496277 10.312001 2.128219 11.726054 1.093867 7.901248 8.000256 5.665152 5.627640 7.844162 7.918094 4.676222 4.704035 11.947620 11.996160 12.420714 1.775635 1.775272 0.000000 1.0765729 0.1870758 0.1668709 -14.13092 -14.07322 -10.04956 -10.03410 -10.01823 -9.96353 -9.95407 -9.91384 -9.91340 -9.90445 -1.11579 -1.05688 -1.04019 -0.97593 -0.95913 -0.92404 -0.75478 -0.73608 -0.70724 -0.68569 -0.65904 -0.59169 -0.57004 -0.53739 -0.52168 -0.49895 -0.48231 -0.47022 -0.45582 -0.45197 -0.44657 -0.43641 -0.42405 -0.42036 -0.41259 -0.40917 -0.38997 -0.37729 -0.37191 -0.36404 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22.56808 22.60476 22.61523 22.64847 31.32528 31.47880 41.45662 41.48871 41.50210 41.50282 41.51576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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|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 -18.83331 -18.81595 -18.81272 -18.77930 -18.76635 -14.13092 -14.07322 -10.04956 -10.03410 -10.01823 -9.96353 -9.95407 -9.91384 -9.91340 -9.90445 -1.11579 -1.05688 -1.04019 -0.97593 -0.95913 -0.92404 -0.75478 -0.73608 -0.70724 -0.68569 -0.65904 -0.59169 -0.57004 -0.53739 -0.52168 -0.49895 -0.48231 -0.47022 -0.45582 -0.45197 -0.44657 -0.43641 -0.42405 -0.42036 -0.41259 -0.40917 -0.38997 -0.37729 -0.37191 -0.36404 -0.35753 -0.35189 -0.34654 -0.34145 -0.33464 -0.31674 -0.30934 -0.28731 -0.26915 -0.25560 -0.24169 -0.23446 -0.19757 -0.13912 -0.05592 -0.04324 0.04501 0.05618 0.06581 0.07281 0.09060 0.10187 0.10907 0.11906 0.12376 0.12449 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5.178494 0.000000 2.640562 4.735889 4.443518 4.640869 4.410369 2.763639 3.478229 1.105190 2.185203 2.167197 3.497082 3.975839 5.018129 4.852240 6.492741 1.792398 0.000000 4.133880 4.140796 3.638370 5.220645 4.323231 2.065883 2.365477 2.196961 1.104866 2.777427 3.430912 5.153446 4.516312 6.459608 5.700654 3.109217 2.546710 0.000000 4.114025 3.091117 4.215946 5.193150 2.699268 2.118815 3.153988 2.181229 1.105884 2.761646 2.870520 5.127698 2.998266 6.435885 4.143957 2.520125 3.096749 1.791230 0.000000 2.121273 5.318347 6.378482 2.680607 3.905715 4.197628 5.212918 2.201174 2.806924 1.105884 4.853202 2.704840 4.834242 4.100156 5.979844 2.518064 3.104875 3.159841 2.588888 0.000000 2.120832 5.999537 6.024393 2.699729 5.165973 4.179447 4.788835 2.205195 2.812115 1.106199 5.210721 2.715146 5.904962 4.102407 7.157617 3.096713 2.542792 2.612318 3.156136 1.792053 0.000000 4.882371 2.124815 3.669133 6.844588 2.398914 2.104797 3.335458 2.847870 2.768681 4.252475 1.100860 6.223302 2.555430 7.035728 4.004209 2.274695 3.162072 3.775763 3.048981 4.488858 5.012209 0.000000 6.337097 2.061998 2.264396 8.259703 3.751837 2.076102 2.569885 4.052121 3.449891 5.539500 1.100206 7.705443 3.285625 8.577913 4.411061 3.857238 4.100885 4.135745 3.877070 5.870719 6.051810 1.838879 0.000000 2.621763 8.384980 9.303646 3.212122 6.692069 7.306307 8.329161 4.842977 6.300422 4.046579 7.563043 2.160002 7.879110 1.103108 9.133126 4.628376 4.951535 6.741485 6.495450 4.290406 4.622428 6.712214 8.354250 0.000000 2.700923 8.934072 9.186848 3.151065 7.575862 7.403752 8.178984 4.946680 6.384498 4.098525 7.919144 2.156152 8.660352 1.104280 10.012891 5.080670 4.752352 6.570786 6.800510 4.667329 4.290625 7.203080 8.618561 1.778012 0.000000 3.337129 9.562356 10.257383 2.634981 7.885342 8.273304 9.166709 5.752727 7.078224 4.587252 8.769891 2.148253 9.048470 1.099275 10.252358 5.816934 5.869405 7.284616 7.235683 4.760704 4.801496 8.044379 9.606816 1.804623 1.799341 0.000000 8.181839 2.694536 5.998474 9.497160 3.149521 5.094050 6.009061 6.366859 5.642547 7.297803 4.088429 9.237743 2.152310 10.205436 1.104176 5.797698 7.103295 6.501513 5.039896 6.896852 8.037230 4.291547 4.485364 9.784783 10.701341 11.019250 0.000000 7.870147 2.616123 5.540106 8.902534 3.210812 4.592907 5.357127 5.976238 4.943353 6.745566 4.065016 8.847836 2.156376 10.011157 1.103102 5.682438 6.797158 5.598139 4.182379 6.266800 7.301868 4.529374 4.624279 9.770453 10.526008 10.771124 1.775866 0.000000 7.472290 3.338577 6.702075 8.428877 2.636304 5.290309 6.368879 5.991195 5.354534 6.574953 4.605710 8.331105 2.147648 9.360852 1.099169 5.451032 6.920665 6.190858 4.492150 5.941130 7.319304 4.643726 5.339725 8.982711 10.000798 10.053076 1.799950 1.806024 0.000000 0.8256376 0.2332005 0.1952262 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= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6096 LenP2D= 19827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.01D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -797.401007814759 -797.384336349274 0.016671465485 -794.699416239283 2.684920109990 -797.551491296223 -2.852075056939 -797.717056908295 -0.165565612072 -797.757711274720 -0.040654366425 -797.781817522106 -0.024106247386 -797.784067252590 -0.002249730484 -797.784178861600 -0.000111609010 -797.784257444607 -0.000078583007 -797.784286590293 -0.000029145686 -797.784325336749 -0.000038746456 -797.784347699217 -0.000022362467 -797.784350224433 -0.000002525217 -797.784447878806 -0.000097654373 -797.784447950893 -0.000000072086 -797.784447955930 -0.000000005037 -797.784448002656 -0.000000046726 -797.784448029017 -0.000000026362 -797.784448029711 -0.000000000694 -797.784448029771 -0.000000000059 -797.784448029780 -0.000000000009 -797.784448030 22 7.955730205114e+02 -3.833258131149e+03 1.257479104857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85503279e-01 6.67394273e-01 -4.59853749e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007249147 -0.020931505 -0.007384783 0.024836626 -0.004990432 0.022033725 -0.036494385 -0.054509275 -0.003477305 -0.012816899 0.039763247 0.012997347 -0.011568455 -0.012960065 -0.039591776 -0.018455356 0.103331043 -0.061579581 0.034846173 -0.037132896 0.078046316 0.009093164 -0.007700546 0.000996190 0.019047383 0.012161523 0.002401050 -0.031691075 0.008195270 0.004100086 0.000078174 -0.031896693 -0.042884397 0.029956141 -0.023919860 -0.008654035 -0.012406317 0.025738524 0.029285566 0.006988040 0.002842284 0.000501526 -0.005955768 0.004768869 -0.000005221 -0.001568139 -0.000837272 -0.005595296 -0.001203538 -0.004263132 0.004787548 -0.001233338 -0.000666799 0.006827410 -0.007056166 0.001470964 -0.003023418 -0.000461108 0.008556404 -0.001572675 -0.000587434 0.005704142 0.005823411 0.002101017 0.001155815 -0.002647551 -0.000228859 -0.005207872 0.000620099 0.000384069 -0.006717354 -0.004867782 0.000592998 -0.008288110 0.000162720 0.002793840 0.002940258 0.000844085 0.002164308 -0.000971826 0.007803744 0.005017357 0.002869019 0.005865539 -0.003421602 0.001496278 -0.001812542 0.103331043 0.021940377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -797.853289589310 -797.853335769674 -0.000046180364 -797.853333797229 0.000001972445 -797.853266250367 0.000067546861 -797.853265528817 0.000000721550 -797.853266432574 -0.000000903757 -797.853266414400 0.000000018174 -797.853266467407 -0.000000053007 -797.853266470328 -0.000000002920 -797.853266470591 -0.000000000263 -797.853266470570 0.000000000021 -797.853266470579 -0.000000000009 -797.853266471 12 7.943959651920e+02 -3.853112519773e+03 1.268533986729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 -18.825475 -18.809215 -18.796714 -18.784376 -18.764570 -14.127203 -14.079875 -10.052621 -10.034188 -10.006705 -9.964530 -9.958302 -9.924010 -9.918116 -9.911935 -1.059730 -1.028046 -1.010619 -0.953701 -0.933689 -0.891260 -0.743820 -0.723732 -0.696020 -0.682593 -0.653567 -0.581329 -0.565110 -0.521849 -0.509152 -0.483394 -0.476397 -0.454442 -0.451516 -0.443542 -0.432164 -0.427697 -0.418725 -0.410137 -0.406189 -0.387884 -0.382806 -0.375168 -0.372478 -0.358837 -0.356142 -0.351400 -0.340224 -0.333218 -0.328988 -0.315039 -0.308171 -0.288904 -0.261694 -0.252495 -0.246422 -0.230451 -0.203511 -0.113079 -0.068616 -0.049155 0.031318 0.039792 0.066380 0.074489 0.081958 0.092291 0.098642 0.101584 0.105054 0.123487 0.127755 0.130177 0.135864 0.145388 0.156337 0.159280 0.163078 0.165522 0.169087 0.177431 0.177998 0.186562 0.194328 0.202949 0.208597 0.227454 0.229563 0.237084 0.238988 0.251690 0.256970 0.259363 0.267320 0.275701 0.278450 0.304326 0.310948 0.321736 0.338767 0.348625 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|28 H 1S|2S|29 H 1S|2S 1.13243 0.85927 0.95370 0.89305 1.02500 1.22105 1.16470 0.20326 0.42294 0.38223 1.13247 0.85921 0.95720 0.89510 1.17837 0.98255 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0.81434 0.72736 0.71739 0.89743 0.90912 0.94236 0.16878 0.17965 0.21271 0.51059 0.25064 0.51048 0.26364 0.50900 0.24912 0.51156 0.25664 0.51136 0.25310 0.51226 0.25933 0.50752 0.23628 0.50423 0.22761 0.50328 0.24749 0.50271 0.24888 0.50524 0.24809 0.50154 0.24276 0.50207 0.24189 0.50456 0.24699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.257640 -0.231874 -0.249269 -0.245874 -0.256440 -0.066800 0.070273 -0.389972 -0.330681 -0.260739 -0.318935 0.290720 0.310096 -0.750696 -0.743299 0.238765 0.225878 0.241885 0.231793 0.235541 0.228407 0.256195 0.268155 0.249231 0.248416 0.246675 0.255700 0.256039 0.248454 0.00000 -2.15320708e-01 5.78042457e-01 -1.01072150e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5473 1.4692 -2.5690 3.0096 -87.5622 -98.2572 -90.7814 -20.2090 -2.3651 6.6253 4.6381 -6.0569 1.4189 -20.2090 -2.3651 6.6253 -35.7889 26.3646 -50.6186 -12.6760 17.8795 -90.6432 4.2392 10.5676 -39.7905 -37.7754 -4856.3428 -1287.7908 -592.4022 -553.9349 2.3377 -364.1511 288.4204 233.1190 242.3511 -1107.8777 -928.2307 -348.7936 39.5568 112.2577 -103.2063 0 -797.8532665 4.296E-9 1.142E-5 3.4482883,-4.5031927,1.0549045,-15.0248752,-1.7584255,4.9257741 C01 [X(C8H14N2O5)] -0.2153207 0.5780425 -1.0107215 @ 0.000013045 0.000004987 0.000004173 0.000021580 -0.000054895 -0.000000657 0.000005102 -0.000001196 -0.000004823 0.000001692 -0.000000372 0.000004398 -0.000015468 -0.000002396 0.000009870 0.000003176 0.000023396 -0.000022785 -0.000010502 -0.000018763 0.000007108 -0.000004653 0.000001775 -0.000003256 0.000005320 -0.000007437 0.000006751 0.000005571 -0.000000380 -0.000000961 -0.000028777 0.000038981 0.000021040 -0.000019069 -0.000008615 -0.000002292 0.000019696 0.000030372 -0.000015833 0.000004862 -0.000002739 0.000000588 -0.000003604 -0.000007761 0.000005348 -0.000002473 0.000001122 -0.000000275 -0.000001294 -0.000002124 -0.000003074 -0.000003021 -0.000002815 -0.000002836 -0.000001051 -0.000001833 -0.000001544 0.000001999 -0.000001199 0.000001565 -0.000002184 -0.000004138 -0.000000420 0.000001896 0.000000719 -0.000007025 -0.000001883 -0.000006041 -0.000006210 0.000000139 0.000004219 0.000001156 -0.000001248 0.000001494 -0.000002308 -0.000000190 -0.000000436 0.000002764 0.000004028 0.000006241 -0.000002264 0.000008107 0.000003050 0.000002591 -0.000000796 0.000006783 0.000009211 204.0959999999999 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,4,5,3,1,2/CRV:7.3,8.3,9.2,11.1,12.1,13.1/rA:29OOO1O1O1NN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s6s8;s1s8;s2s6;s1s4;s2s5;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000050974 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.0959999999999 0 1 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,4,5,3,1,2/CRV:7.3,8.3,9.2,11.1,12.1,13.1/rA:29OOO1O1O1NN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s6s8;s1s8;s2s6;s1s4;s2s5;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20460.inp" -scrdir="/scratch/" chk=000050974-Freq.chk nprocshared=8 mem=31GB #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 000050974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000043 0.052485 0.018032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.174173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.3292730120 178 416 178 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0959999999999 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,4,5,3,1,2/CRV:7.3,8.3,9.2,11.1,12.1,13.1/rA:29OOO1O1O1NN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s6s8;s1s8;s2s6;s1s4;s2s5;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.380140 0.000000 6.944528 3.481613 0.000000 2.330493 7.954265 8.607193 0.000000 5.058378 2.336979 5.302526 6.436069 0.000000 4.938509 2.449033 2.270298 6.579771 3.387490 0.000000 5.867097 3.375338 1.276638 7.399734 4.739526 1.413037 0.000000 2.417232 4.183473 4.592821 4.236334 3.524299 2.521728 3.539445 0.000000 3.802028 3.309168 3.582054 5.187199 3.285436 1.476908 2.429770 1.545041 0.000000 1.489583 5.389408 5.918718 2.741890 4.289105 3.852897 4.750948 1.530287 2.522242 0.000000 5.498738 1.499847 2.722819 7.323647 2.766968 1.449908 2.503957 3.206262 2.578824 4.628429 0.000000 1.402983 7.607076 8.235925 1.250990 6.098953 6.218344 7.103474 3.723317 4.961641 2.450175 6.829420 0.000000 6.086199 1.407570 4.774240 7.464324 1.251987 3.263678 4.429218 4.227384 3.574591 5.160250 2.469707 7.180680 0.000000 2.395025 8.639454 9.268169 2.474780 7.062760 7.313761 8.216246 4.795841 6.194274 3.775996 7.776344 1.512758 8.205407 0.000000 7.428814 2.393617 5.740738 8.588059 2.473561 4.553634 5.535105 5.660227 4.876107 6.459033 3.787599 8.423053 1.509907 9.477415 0.000000 2.625250 3.858563 4.934386 4.607894 2.845035 2.812267 4.060069 1.104752 2.187911 2.152164 2.966014 3.949217 3.715402 4.833162 5.178494 0.000000 2.640563 4.735888 4.443518 4.640869 4.410370 2.763638 3.478229 1.105191 2.185203 2.167198 3.497082 3.975840 5.018129 4.852240 6.492742 1.792398 0.000000 4.133880 4.140795 3.638370 5.220644 4.323231 2.065882 2.365477 2.196961 1.104866 2.777427 3.430912 5.153446 4.516312 6.459608 5.700654 3.109217 2.546710 0.000000 4.114025 3.091116 4.215946 5.193151 2.699268 2.118814 3.153987 2.181228 1.105884 2.761647 2.870520 5.127698 2.998266 6.435885 4.143956 2.520125 3.096749 1.791230 0.000000 2.121273 5.318347 6.378482 2.680607 3.905715 4.197628 5.212918 2.201174 2.806925 1.105884 4.853203 2.704840 4.834242 4.100156 5.979845 2.518064 3.104875 3.159840 2.588888 0.000000 2.120833 5.999536 6.024393 2.699728 5.165973 4.179446 4.788835 2.205195 2.812115 1.106199 5.210721 2.715147 5.904962 4.102407 7.157617 3.096714 2.542793 2.612318 3.156136 1.792053 0.000000 4.882371 2.124815 3.669133 6.844588 2.398914 2.104797 3.335458 2.847870 2.768681 4.252475 1.100860 6.223303 2.555430 7.035728 4.004210 2.274695 3.162072 3.775763 3.048980 4.488859 5.012209 0.000000 6.337097 2.061998 2.264396 8.259703 3.751837 2.076102 2.569885 4.052122 3.449891 5.539500 1.100206 7.705443 3.285625 8.577914 4.411062 3.857238 4.100885 4.135745 3.877069 5.870719 6.051810 1.838879 0.000000 2.621763 8.384980 9.303647 3.212123 6.692069 7.306307 8.329161 4.842977 6.300422 4.046579 7.563043 2.160002 7.879109 1.103107 9.133126 4.628376 4.951535 6.741484 6.495451 4.290406 4.622429 6.712214 8.354250 0.000000 2.700923 8.934072 9.186849 3.151065 7.575862 7.403752 8.178985 4.946680 6.384499 4.098526 7.919145 2.156152 8.660352 1.104280 10.012892 5.080670 4.752353 6.570786 6.800511 4.667329 4.290626 7.203081 8.618561 1.778011 0.000000 3.337129 9.562356 10.257383 2.634982 7.885342 8.273304 9.166710 5.752727 7.078224 4.587253 8.769892 2.148253 9.048470 1.099276 10.252359 5.816935 5.869406 7.284617 7.235684 4.760704 4.801497 8.044379 9.606817 1.804624 1.799340 0.000000 8.181839 2.694536 5.998475 9.497160 3.149520 5.094050 6.009061 6.366859 5.642547 7.297803 4.088429 9.237743 2.152310 10.205435 1.104176 5.797698 7.103295 6.501513 5.039895 6.896852 8.037230 4.291547 4.485365 9.784783 10.701341 11.019250 0.000000 7.870147 2.616123 5.540106 8.902534 3.210811 4.592907 5.357127 5.976238 4.943352 6.745566 4.065016 8.847836 2.156375 10.011156 1.103102 5.682438 6.797157 5.598138 4.182378 6.266800 7.301867 4.529374 4.624279 9.770453 10.526007 10.771125 1.775866 0.000000 7.472290 3.338578 6.702075 8.428876 2.636304 5.290309 6.368879 5.991194 5.354533 6.574953 4.605711 8.331105 2.147648 9.360851 1.099169 5.451032 6.920665 6.190857 4.492149 5.941129 7.319303 4.643726 5.339725 8.982710 10.000798 10.053076 1.799950 1.806024 0.000000 C8H14N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0959999999999 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,7,6,4,5,3,1,2/CRV:7.3,8.3,9.2,11.1,12.1,13.1/rA:29OOO1O1O1NN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s3s6;;s6s8;s1s8;s2s6;s1s4;s2s5;s12;s13;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8256375 0.2332005 0.1952262 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= 7021 NPrTT= 35868 LenC2= 6096 LenP2D= 19827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.01D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -797.458991572070 -797.530176022045 -0.071184449975 -797.530975099977 -0.000799077932 -796.992091731484 0.538883368493 -797.810482612492 -0.818390881008 -797.820859781157 -0.010377168664 -797.845828700892 -0.024968919735 -797.852542124799 -0.006713423907 -797.853167607903 -0.000625483105 -797.853177256781 -0.000009648878 -797.853219321741 -0.000042064960 -797.853218911437 0.000000410304 -797.853219479234 -0.000000567797 -797.853219459491 0.000000019743 -797.853219511714 -0.000000052223 -797.853219519889 -0.000000008174 -797.853219520203 -0.000000000315 -797.853219520205 -0.000000000001 -797.853219520241 -0.000000000036 -797.853219520 19 7.943962068398e+02 -3.853112768424e+03 1.268534069052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 4160749568 MDV= 4033726775 LenX= 4033726775 LenY= 4033694650 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782576. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.73D-15 1.11D-09 XBig12= 1.95D+02 6.40D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.73D-15 1.11D-09 XBig12= 2.20D+02 2.97D+00. 87 vectors produced by pass 2 Test12= 7.73D-15 1.11D-09 XBig12= 6.36D-01 6.47D-02. 87 vectors produced by pass 3 Test12= 7.73D-15 1.11D-09 XBig12= 2.81D-04 1.45D-03. 58 vectors produced by pass 4 Test12= 7.73D-15 1.11D-09 XBig12= 3.61D-08 2.78D-05. 5 vectors produced by pass 5 Test12= 7.73D-15 1.11D-09 XBig12= 3.47D-12 2.27D-07. 1 vectors produced by pass 6 Test12= 7.73D-15 1.11D-09 XBig12= 5.58D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.629 14.160 123.995 -0.075 2.072 94.397 240.731 61.226 223.633 12.381 6.298 171.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915.400S 2017-05-16T08:35:10.000+02:00 -18.82547 -18.80921 -18.79671 -18.78438 -18.76458 -14.12720 -14.07985 -10.05262 -10.03419 -10.00670 -9.96453 -9.95830 -9.92401 -9.91812 -9.91193 -1.05973 -1.02805 -1.01062 -0.95370 -0.93369 -0.89126 -0.74382 -0.72373 -0.69602 -0.68259 -0.65357 -0.58133 -0.56511 -0.52185 -0.50915 -0.48339 -0.47639 -0.45444 -0.45151 -0.44354 -0.43216 -0.42770 -0.41872 -0.41014 -0.40619 -0.38788 -0.38281 -0.37517 -0.37248 -0.35884 -0.35614 -0.35140 -0.34022 -0.33322 -0.32899 -0.31504 -0.30817 -0.28891 -0.26169 -0.25249 -0.24642 -0.23045 -0.20351 -0.11307 -0.06862 -0.04915 0.03133 0.03980 0.06638 0.07449 0.08198 0.09228 0.09864 0.10158 0.10505 0.12349 0.12776 0.13018 0.13586 0.14539 0.15634 0.15928 0.16308 0.16552 0.16909 0.17743 0.17800 0.18657 0.19432 0.20295 0.20860 0.22748 0.22957 0.23710 0.23898 0.25169 0.25698 0.25937 0.26733 0.27572 0.27847 0.30435 0.31098 0.32175 0.33880 0.34863 0.35967 0.37307 0.37372 0.39259 0.39697 0.41619 0.43179 0.44819 0.45829 0.46470 0.49004 0.49762 0.52449 0.55005 0.56016 0.58917 0.60953 0.61884 0.64713 0.65055 0.67026 0.68410 0.68897 0.70977 0.73226 0.76633 0.78263 0.80710 0.81973 0.83262 0.84348 0.84682 0.86029 0.87758 0.88537 0.93183 0.94246 0.95865 0.98101 1.02822 1.03322 1.04339 1.04953 1.06361 1.08190 1.08917 1.09151 1.09961 1.12501 1.13853 1.16856 1.20860 1.22883 1.27004 1.28777 1.34269 1.44421 1.61288 1.62249 1.62472 1.69719 1.72744 22.34395 22.36392 22.43661 22.49207 22.57082 22.59234 22.60374 22.63747 31.28769 31.43025 41.46336 41.48226 41.49427 41.50928 41.51473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.257657 -0.231920 -0.249261 -0.245866 -0.256474 -0.066750 0.070221 -0.389911 -0.330602 -0.260817 -0.318873 0.290716 0.310128 -0.750671 -0.743292 0.238737 0.225873 0.241866 0.231760 0.235555 0.228440 0.256125 0.268169 0.249217 0.248415 0.246668 0.255703 0.256046 0.248455 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 O O O N N C C C C C C C C -0.257657 -0.231920 -0.249261 -0.245866 -0.256474 -0.066750 0.070221 0.074699 0.143024 0.203178 0.205421 0.290716 0.310128 -0.006372 0.016912 0.00000 -2.84766507e-02 9.71417040e-01 -6.76558491e-01 1.47628677e+02 1.41600202e+01 1.23995209e+02 -7.50827970e-02 2.07164881e+00 9.43966716e+01 -26.4187 -12.2799 -5.8420 -3.6087 0.0007 0.0008 0.0009 15.9716 24.4427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.3734 15.8261 24.2773 34.0505 52.4628 56.8725 60.3113 85.4300 88.3127 105.6737 149.2115 186.0181 195.8080 223.8310 253.4110 279.9205 329.1700 358.0968 396.1528 432.6371 453.7874 525.3556 566.2202 575.3270 610.8605 626.2037 675.7162 759.8454 775.9277 824.8865 842.0599 853.0408 879.1167 932.0510 951.0509 984.3907 1005.8684 1042.3624 1043.9903 1048.1567 1051.3779 1091.2079 1148.6729 1188.5013 1203.9711 1208.8179 1232.5712 1272.6935 1288.6665 1297.5450 1339.9688 1356.0014 1369.1124 1378.9621 1385.5366 1387.0657 1393.4309 1426.0073 1451.6699 1452.8420 1453.1002 1454.9474 1462.3058 1470.4082 1485.5871 1649.5681 1653.7981 2998.7866 3002.4741 3008.7652 3010.3985 3015.2662 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