Gaussian 09 GINC-KIMIK2027 CBGUSER 000243098 EM64L-G09RevD.01 21-Jan-2018 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 207.5947999999999 0 1 AuxInfo=1/0/N:15,14,7,8,13,12,5,6,9,11,10,4,1,3,2/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.2,10.3,11.3,14.1/rA:28ClNN1CCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s3s4;s2;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25432.inp" -scrdir="/scratch/" chk=000243098.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243098 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 12 12 13 13 14 14 15 11 4 10 24 9 5 6 9 7 16 17 8 18 19 8 20 21 22 23 11 12 13 14 25 15 26 15 27 28 1.7274 1.489 1.4142 1.0262 1.1538 1.5575 1.5537 1.4805 1.5349 1.1071 1.1038 1.5371 1.104 1.1056 1.5413 1.1039 1.1046 1.1047 1.1038 1.4175 1.4129 1.3941 1.394 1.0876 1.3963 1.0914 1.3992 1.0911 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 10 2 2 2 5 5 6 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 24 24 5 6 9 6 9 9 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 12 12 10 13 13 14 25 25 15 26 26 15 27 27 14 28 28 122.4886 112.1707 115.4718 108.8384 114.095 108.4027 104.9622 109.2782 111.1337 106.0007 110.0631 112.3936 110.5886 112.532 105.3342 106.2763 112.1454 110.5767 111.4932 110.6535 105.775 107.284 110.902 110.8973 111.2059 110.6116 105.9913 107.7616 110.7004 110.6879 110.574 111.0687 106.0805 119.894 122.5088 117.4506 120.4008 117.7493 121.8495 120.5164 120.6064 118.8599 119.641 119.93 120.4288 121.0293 119.2947 119.6757 119.5043 120.1396 120.3558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 3 3 9 9 4 4 12 12 -1 -2 181.3909 estimate D2E/DX2|estimate D2E/DX2 180.1683 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 10 24 24 24 4 4 24 24 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 12 12 2 2 11 11 1 1 10 10 10 10 25 25 11 11 26 26 12 12 27 27 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 6 9 5 6 9 11 12 11 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 13 1 13 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 166.1778 49.3436 -75.0613 22.0762 -94.7581 140.8371 -155.8814 28.634 -12.856 171.6595 -94.7452 145.6384 28.5747 27.7801 -91.8363 151.1 147.0445 27.4281 -89.6356 93.3194 -28.7478 -146.5422 -25.7355 -147.8028 94.4029 -143.7494 94.1833 -23.611 -19.311 -140.9352 101.5824 99.9606 -21.6636 -139.146 -142.5438 95.832 -21.6503 14.1054 -106.9265 135.7374 136.5862 15.5542 -101.7818 -105.9832 132.9848 15.6488 3.2671 124.3781 -118.128 124.7007 -114.1884 3.3056 -117.8066 3.3043 120.7983 5.2296 -174.5725 -179.061 1.1369 174.6819 -3.7886 -0.907 -179.3775 179.353 -0.4664 -0.8399 179.3408 0.4028 -179.3916 178.8997 -0.8946 0.286 -179.9324 -179.8955 -0.114 -0.0746 -179.8557 179.719 -0.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36399 LenC2= 6737 LenP2D= 22610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.40D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00237 0.00432 0.00527 0.01719 0.01894 0.01979 0.01990 0.02026 0.02096 0.02117 0.02137 0.02141 0.02153 0.02241 0.03206 0.04034 0.04283 0.04836 0.05126 0.05313 0.05410 0.05579 0.06134 0.06537 0.06732 0.07025 0.07144 0.07216 0.07487 0.07812 0.08405 0.09402 0.09641 0.11399 0.14122 0.15705 0.15969 0.16002 0.16019 0.16022 0.18552 0.20630 0.20800 0.22015 0.22776 0.23166 0.25001 0.25855 0.26056 0.27193 0.27385 0.28595 0.30040 0.32308 0.32951 0.33092 0.33167 0.33244 0.33260 0.33268 0.33345 0.33662 0.34474 0.34679 0.34720 0.35074 0.35168 0.37155 0.41009 0.42712 0.43467 0.44643 0.45573 0.46063 0.48011 0.48395 1.31309 RFO step: Lambda=-7.27813374D-09. 1 2 0.00059879 0.00000029 0.00000439 0.00000439 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.48299 2.77799 2.63817 1.93126 2.25551 2.95550 2.96322 2.81770 2.94009 2.08552 2.08787 2.93536 2.08202 2.08961 2.95958 2.08586 2.08675 2.08531 2.08585 2.69545 2.69758 2.64738 2.66386 2.06599 2.67440 2.06745 2.67020 2.06983 2.06732 2.21537 2.03829 2.02944 1.88655 1.96351 1.94902 1.76927 1.93037 1.95600 1.82765 1.88968 1.94943 1.93321 1.98942 1.87305 1.81570 1.95617 1.89309 1.97019 1.94327 1.88449 1.84728 1.92749 1.94016 1.95442 1.92950 1.86637 1.85251 1.92156 1.93570 1.92471 1.95742 1.87264 2.09270 2.16167 2.02872 2.06055 2.06968 2.15295 2.11169 2.08959 2.08128 2.08040 2.09034 2.11244 2.11470 2.07492 2.09350 2.07784 2.09337 2.11195 3.15464 3.14543 3.04061 1.10172 -1.11537 -0.08609 -2.02498 2.04111 -2.99901 0.15835 0.12776 -2.99807 -1.37286 2.84713 0.78850 0.69445 -1.36874 2.85581 2.77168 0.70849 -1.35015 1.29771 -0.83632 -2.91524 -0.71333 -2.84737 1.35690 -2.77211 1.37704 -0.70188 -0.41405 -2.53278 1.68168 1.61931 -0.49942 -2.56814 -2.54957 1.61489 -0.45383 0.46740 -1.61558 2.59770 2.59216 0.50917 -1.56073 -1.56811 2.63210 0.56220 -0.03422 2.04670 -2.15062 2.06705 -2.13522 -0.04935 -2.13692 -0.05600 2.02987 0.00331 -3.13408 3.13031 -0.00709 3.13791 0.03451 0.01155 -3.09185 -3.14081 0.00314 -0.00343 3.14051 -0.00576 -3.13459 3.09782 -0.03101 0.00962 -3.14004 -3.13436 -0.00084 -0.00518 -3.13862 3.12352 -0.00992 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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0.00050 0.00057 0.00007 0.00002 0.00001 0.00011 0.00006 0.00005 0.00013 0.00008 0.00008 0.00039 0.00037 0.00044 0.00041 0.00038 0.00045 0.00036 0.00034 0.00041 -0.00057 -0.00056 -0.00062 -0.00053 -0.00052 -0.00058 -0.00051 -0.00050 -0.00056 -0.00077 -0.00085 -0.00088 -0.00079 -0.00087 -0.00090 -0.00081 -0.00089 -0.00092 0.00083 0.00093 0.00093 0.00084 0.00094 0.00094 0.00093 0.00103 0.00103 0.00000 0.00003 -0.00007 -0.00003 0.00001 0.00008 0.00008 0.00014 0.00001 0.00004 -0.00003 0.00000 -0.00007 -0.00002 -0.00014 -0.00009 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00005 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00006 0.00008 -0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 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-0.00066 -0.00057 -0.00065 -0.00070 -0.00059 -0.00067 -0.00072 0.00060 0.00071 0.00070 0.00063 0.00074 0.00073 0.00059 0.00070 0.00069 -0.00002 0.00014 -0.00022 -0.00006 -0.00004 0.00004 0.00017 0.00025 0.00005 0.00012 -0.00011 -0.00004 -0.00011 -0.00005 -0.00020 -0.00013 0.00017 0.00009 0.00010 0.00002 -0.00006 0.00002 -0.00012 -0.00005 3.48282 2.77796 2.63819 1.93125 2.25553 2.95545 2.96317 2.81777 2.94009 2.08552 2.08788 2.93544 2.08203 2.08959 2.95957 2.08586 2.08674 2.08530 2.08585 2.69544 2.69757 2.64740 2.66385 2.06600 2.67437 2.06746 2.67021 2.06982 2.06732 2.21538 2.03825 2.02947 1.88652 1.96347 1.94906 1.76930 1.93035 1.95600 1.82762 1.88968 1.94944 1.93326 1.98943 1.87303 1.81578 1.95610 1.89309 1.97018 1.94331 1.88446 1.84728 1.92754 1.94019 1.95437 1.92947 1.86638 1.85252 1.92164 1.93566 1.92474 1.95733 1.87266 2.09270 2.16161 2.02877 2.06057 2.06973 2.15288 2.11169 2.08953 2.08134 2.08043 2.09032 2.11243 2.11467 2.07494 2.09350 2.07786 2.09335 2.11195 3.15466 3.14539 3.03981 1.10091 -1.11620 -0.08693 -2.02582 2.04025 -2.99803 0.15954 0.12877 -2.99684 -1.37269 2.84727 0.78866 0.69458 -1.36864 2.85593 2.77182 0.70860 -1.35001 1.29792 -0.83611 -2.91495 -0.71309 -2.84712 1.35723 -2.77187 1.37729 -0.70155 -0.41450 -2.53320 1.68121 1.61886 -0.49984 -2.56861 -2.55000 1.61448 -0.45429 0.46688 -1.61619 2.59705 2.59159 0.50852 -1.56143 -1.56870 2.63143 0.56147 -0.03361 2.04741 -2.14992 2.06768 -2.13448 -0.04862 -2.13632 -0.05530 2.03056 0.00329 -3.13394 3.13009 -0.00715 3.13787 0.03455 0.01172 -3.09160 -3.14075 0.00326 -0.00354 3.14048 -0.00587 -3.13464 3.09763 -0.03114 0.00978 -3.13995 -3.13427 -0.00082 -0.00524 -3.13860 3.12339 -0.00997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002917 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.878698e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 12 12 13 13 14 14 15 11 4 10 24 9 5 6 9 7 16 17 8 18 19 8 20 21 22 23 11 12 13 14 25 15 26 15 27 28 1.8431 1.4701 1.3961 1.022 1.1936 1.564 1.5681 1.4911 1.5558 1.1036 1.1049 1.5533 1.1018 1.1058 1.5661 1.1038 1.1043 1.1035 1.1038 1.4264 1.4275 1.4009 1.4097 1.0933 1.4152 1.094 1.413 1.0953 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 10 2 2 2 5 5 6 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 24 24 5 6 9 6 9 9 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 12 12 10 13 13 14 25 25 15 26 26 15 27 27 14 28 28 126.9311 116.7856 116.2782 108.0916 112.5007 111.6705 101.3716 110.6018 112.0705 104.7168 108.2707 111.6942 110.7648 113.9856 107.318 104.0317 112.0806 108.4662 112.8836 111.3409 107.9732 105.8416 110.4372 111.1632 111.9798 110.5519 106.9354 106.141 110.0974 110.9073 110.278 112.1522 107.2941 119.9027 123.8546 116.237 118.0609 118.5838 123.3548 120.9909 119.7248 119.2487 119.1983 119.7674 121.0341 121.1633 118.8841 119.9486 119.0512 119.9411 121.0061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 3 9 4 12 -1 180.7473 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 10 10 24 24 24 4 4 24 24 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 12 12 2 2 11 11 1 1 10 10 10 10 25 25 11 11 26 26 12 12 27 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 6 9 5 6 9 11 12 11 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 13 1 13 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 174.2143 63.1238 -63.9062 -4.9326 -116.0231 116.9469 -171.8306 9.0727 7.3201 -171.7766 -78.6592 163.1287 45.1775 39.789 -78.423 163.6258 158.8054 40.5934 -77.3578 74.3535 -47.9177 -167.031 -40.8709 -163.1421 77.7446 -158.8301 78.8987 -40.2146 -23.7234 -145.1179 96.3533 92.7798 -28.6146 -147.1435 -146.0794 92.5262 -26.0027 26.7803 -92.5659 148.8375 148.5197 29.1735 -89.4231 -89.8458 150.808 32.2114 -1.9606 117.2672 -123.2214 118.4334 -122.3388 -2.8274 -122.4362 -3.2084 116.303 0.1897 -179.5696 179.3533 -0.406 179.789 1.977 0.662 -177.15 -179.9549 0.18 -0.1968 179.9381 -0.33 -179.599 177.4922 -1.7768 0.551 -179.9113 -179.5857 -0.0479 -0.2969 -179.8296 178.9644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.5947999999999 AuxInfo=1/0/N:15,14,7,8,13,12,5,6,9,11,10,4,1,3,2/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.2,10.3,11.3,14.1/rA:28ClNN1CCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s3s4;s2;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010584 0.000000 6.310739 3.419419 0.000000 4.407182 1.489016 2.634014 0.000000 4.954903 2.478027 3.463438 1.557486 0.000000 4.996599 2.553485 3.508360 1.553740 2.467678 0.000000 5.158137 3.250459 4.748178 2.469767 1.534936 2.486738 0.000000 5.229371 3.313278 4.756646 2.472973 2.477391 1.537126 1.541309 0.000000 5.393839 2.408478 1.153751 1.480457 2.477913 2.502907 3.699713 3.703001 0.000000 2.733368 1.414193 3.969611 2.545437 3.818587 3.088913 4.403158 4.061228 3.147849 0.000000 1.727373 2.451011 5.329446 3.799253 4.847425 4.255530 5.239423 4.948358 4.524485 1.417504 0.000000 4.023465 2.478684 3.663774 3.034936 4.547523 3.267748 5.193680 4.574005 3.126751 1.412891 2.419106 0.000000 2.677670 3.736907 6.198162 4.984258 6.164743 5.259679 6.528324 6.053443 5.533028 2.457341 1.394125 2.805457 0.000000 4.501674 3.743708 4.836220 4.420241 5.924566 4.488100 6.483723 5.742320 4.456163 2.437150 2.774839 1.393992 2.414847 0.000000 3.983189 4.243834 5.994244 5.237588 6.623412 5.357190 7.069453 6.397199 5.507764 2.832744 2.412171 2.431391 1.396270 1.399162 0.000000 6.009752 3.366637 3.229610 2.198767 1.107128 2.983791 2.185623 3.072885 2.518006 4.660579 5.802228 5.180077 7.079265 6.573159 7.412924 0.000000 4.632433 2.558749 3.901665 2.225784 1.103828 3.411382 2.207482 3.379952 3.010207 3.971962 4.806705 4.907365 6.176337 6.248112 6.796726 1.757989 0.000000 4.668746 2.664777 4.004531 2.219490 3.397084 1.104000 3.349201 2.196609 3.070318 2.662213 3.701485 2.655936 4.505557 3.682369 4.498151 4.026778 4.202795 0.000000 6.042717 3.430725 3.285701 2.200862 3.011765 1.105552 3.131747 2.187188 2.547517 3.897866 5.162293 3.736984 6.060336 4.895081 5.949030 3.145981 4.052147 1.762012 0.000000 6.209747 4.293623 5.298684 3.356009 2.187121 3.274581 1.103851 2.196580 4.369393 5.478188 6.342482 6.196885 7.630358 7.502830 8.144226 2.350431 2.801299 4.219175 3.648144 0.000000 4.629206 3.388986 5.527921 3.080267 2.187612 3.221693 1.104579 2.189611 4.434891 4.497375 5.054314 5.513670 6.367498 6.729523 7.105791 3.021795 2.383301 3.862898 4.049701 1.763630 0.000000 4.797882 3.533146 5.576717 3.126369 3.258936 2.187176 2.189259 1.104747 4.478570 4.043291 4.649839 4.671396 5.674520 5.681950 6.129129 4.032777 3.967012 2.348747 2.994517 2.902491 2.319150 0.000000 6.308954 4.349617 5.260938 3.328449 3.219405 2.186340 2.194847 1.103848 4.329522 5.047870 5.975192 5.382033 7.009369 6.502919 7.242470 3.514557 4.201129 2.826852 2.334063 2.338168 2.938582 1.764795 0.000000 2.501397 1.026234 4.267324 2.103240 2.477951 3.072728 3.012322 3.370776 3.231010 2.073982 2.590849 3.361556 3.981305 4.510385 4.767031 3.511774 2.265597 3.251042 4.062741 4.060243 2.827048 3.430650 4.462310 0.000000 4.908384 2.739609 2.832571 2.752745 4.300458 2.922662 5.052011 4.403373 2.459108 2.178086 3.417389 1.087649 3.892625 2.142385 3.405768 4.726646 4.813333 2.514250 3.093421 5.949258 5.578157 4.730232 5.074078 3.740176 0.000000 2.804204 4.605656 7.236070 5.926754 6.994054 6.203823 7.271393 6.852355 6.552362 3.440965 2.157096 3.896826 1.091400 3.408802 2.164330 7.958809 6.912272 5.448392 7.057315 8.371846 6.974954 6.358842 7.821159 4.670198 4.984010 0.000000 5.592741 4.623580 5.061757 5.075311 6.623787 5.016225 7.210600 6.366723 4.880999 3.420695 3.865958 2.149936 3.403036 1.091121 2.158672 7.153081 7.036561 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0 0 207.5947999999999 AuxInfo=1/0/N:15,14,7,8,13,12,5,6,9,11,10,4,1,3,2/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.2,10.3,11.3,14.1/rA:28ClNN1CCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s3s4;s2;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018213 0.000000 6.261680 3.510161 0.000000 4.446949 1.470050 2.684569 0.000000 4.907752 2.456628 3.545002 1.563983 0.000000 5.236969 2.526703 3.580810 1.568070 2.423219 0.000000 4.965523 3.037404 4.900624 2.470418 1.555830 2.493636 0.000000 5.146433 3.049253 4.914419 2.460243 2.490724 1.553326 1.566140 0.000000 5.360420 2.450131 1.193566 1.491064 2.512059 2.537554 3.781331 3.786657 0.000000 2.811586 1.396060 3.999153 2.564424 3.816572 3.216290 4.265842 3.905259 3.159397 0.000000 1.843121 2.443144 5.302827 3.837826 4.851551 4.466408 5.107342 4.843580 4.508123 1.426371 0.000000 4.123376 2.491413 3.772788 3.080267 4.588073 3.381698 5.122577 4.452467 3.208076 1.427498 2.423341 0.000000 2.798299 3.746109 6.194442 5.046070 6.189377 5.510586 6.421308 5.977193 5.546591 2.488878 1.400934 2.829873 0.000000 4.627936 3.767956 4.935754 4.486716 5.980929 4.661008 6.429709 5.656183 4.541368 2.469235 2.784851 1.409653 2.437535 0.000000 4.121207 4.271020 6.044499 5.315039 6.676715 5.594363 7.001420 6.330861 5.565748 2.875922 2.428971 2.458698 1.415231 1.413008 0.000000 5.984221 3.384358 3.390209 2.178588 1.103611 2.781999 2.203645 3.020679 2.598530 4.676731 5.823640 5.234564 7.121539 6.644063 7.482142 0.000000 4.602453 2.623673 3.835550 2.223565 1.104852 3.413365 2.244738 3.424920 2.934281 3.999811 4.837068 4.957676 6.213807 6.306857 6.855261 1.778927 0.000000 5.204934 2.739413 3.901563 2.229706 3.411222 1.101759 3.426474 2.226585 2.978715 2.917407 4.126184 2.744615 4.951533 3.856026 4.841105 3.839466 4.302744 0.000000 6.289941 3.446123 3.440961 2.186325 2.779649 1.105776 3.005525 2.210365 2.634269 4.152669 5.477121 4.099464 6.480204 5.352918 6.430349 2.687623 3.839242 1.785632 0.000000 5.974360 4.109718 5.538023 3.375475 2.199605 3.246807 1.103790 2.228267 4.512808 5.358626 6.207066 6.159973 7.521493 7.480153 8.091312 2.387754 2.809760 4.239163 3.459823 0.000000 4.300817 3.088674 5.575203 3.037173 2.209190 3.262156 1.104262 2.210530 4.427517 4.250048 4.798197 5.332925 6.126848 6.552444 6.905167 3.068105 2.447099 4.020649 3.970958 1.774217 0.000000 4.563922 3.050915 5.549348 2.979593 3.219284 2.192834 2.206453 1.103501 4.389724 3.637712 4.316557 4.285970 5.362253 5.328565 5.806350 3.955229 3.969464 2.416890 3.074111 2.971584 2.336963 0.000000 6.190053 4.131222 5.594349 3.388048 3.279616 2.203374 2.230425 1.103785 4.553242 4.925435 5.869924 5.317143 6.933386 6.463219 7.197607 3.528319 4.271589 2.777796 2.418197 2.396000 2.944135 1.777706 0.000000 2.467700 1.021980 4.206055 2.135317 2.485627 3.239637 2.933351 3.349560 3.170901 2.063189 2.583124 3.374143 3.980816 4.529937 4.786538 3.534798 2.298190 3.596868 4.160758 3.972039 2.662865 3.267821 4.447618 0.000000 4.996190 2.755554 3.020567 2.784972 4.347855 2.943782 5.011575 4.285012 2.587811 2.186468 3.424255 1.093274 3.922311 2.165265 3.439785 4.786457 4.861380 2.342714 3.408577 5.957306 5.441611 4.365539 5.038542 3.754702 0.000000 2.904000 4.606655 7.203424 5.982399 7.003658 6.470806 7.147939 6.783320 6.546024 3.468181 2.163668 3.923695 1.094049 3.438734 2.190046 7.986764 6.933481 5.943499 7.477723 8.233990 6.715764 6.076780 7.737247 4.657353 5.016127 0.000000 5.723127 4.650037 5.193819 5.139542 6.687337 5.158814 7.177663 6.289670 4.986461 3.451573 3.880055 2.162970 3.433074 1.095305 2.177512 7.230089 7.095172 4.270502 5.682479 8.183445 7.413624 6.039819 6.990558 5.491351 2.473086 4.351627 0.000000 4.976613 5.364871 6.979065 6.390807 7.767908 6.604481 8.067680 7.339730 6.581594 3.969898 3.421562 3.452361 2.178335 2.187682 1.093979 8.561978 7.945230 5.785064 7.407812 9.153917 7.955211 6.771128 8.162947 5.860439 4.343791 2.525303 2.523393 0.000000 0.7406823 0.4003868 0.3184057 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= 180 180 180 180 181 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7260 NPrTT= 36399 LenC2= 6729 LenP2D= 22520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.94D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1033.44346175008 -1033.47440208917 -0.030940339090 -1033.64884975705 -0.174447667879 -1032.96278106257 0.686068694483 -1033.65646271494 -0.693681652370 -1033.73809363632 -0.081630921379 -1033.73829006749 -0.000196431172 -1033.73836879510 -0.000078727611 -1033.73838563043 -0.000016835327 -1033.73838837184 -0.000002741410 -1033.73852015241 -0.000131780574 -1033.73852041297 -0.000000260552 -1033.73852027463 0.000000138335 -1033.73852044294 -0.000000168314 -1033.73852045363 -0.000000010682 -1033.73852045383 -0.000000000203 -1033.73852045391 -0.000000000075 -1033.73852045390 0.000000000003 -1033.73852045 18 1.030105330256e+03 -4.543505229021e+03 1.420842057294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.89988055e-01 -6.90910714e-01 1.28622562e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012304215 -0.047382965 -0.002903733 0.003677185 -0.002280382 0.013273409 -0.003295313 0.065167754 -0.061022358 -0.009327396 0.001596365 -0.010609339 0.006468544 0.001028819 -0.007740449 0.000450902 0.009379198 0.006124214 0.006840856 -0.011673357 0.002846824 0.003236903 -0.001983758 0.013852235 0.004002422 -0.060046660 0.055853751 0.010693194 -0.007252983 -0.009271258 -0.007547894 0.033114588 0.000756439 0.004875415 0.003740712 -0.001432046 -0.005579551 -0.003905249 0.002822058 -0.003122837 0.010651928 0.002060112 -0.009534897 0.005216226 0.002705666 -0.002602069 0.001655475 0.002216341 -0.003480417 0.001159800 -0.001081198 -0.001113468 -0.000414456 -0.003370522 0.000553854 -0.000575779 -0.002733617 0.000122602 -0.000405519 -0.000849546 -0.000568355 -0.000468913 0.000220361 -0.000013563 -0.000248581 -0.000136750 -0.000218216 0.000661208 0.000298062 -0.003896128 0.000076856 -0.002026082 0.002523830 0.001418322 -0.001858849 -0.000729837 -0.002152291 0.000543666 -0.000112070 0.002880278 -0.000021734 -0.004607912 0.001043364 0.001484341 0.065167754 0.015440446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1033.75423082765 -1033.75428774934 -0.000056921688 -1033.75428755245 0.000000196889 -1033.75427186060 0.000015691851 -1033.75427169379 0.000000166804 -1033.75427212797 -0.000000434181 -1033.75427250690 -0.000000378931 -1033.75427263641 -0.000000129504 -1033.75427263708 -0.000000000673 -1033.75427263720 -0.000000000117 -1033.75427263722 -0.000000000025 -1033.75427263725 -0.000000000028 -1033.75427264 12 1.029426978387e+03 -4.525126583484e+03 1.412060804800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 V V V V V V -100.712268 -14.030699 -14.019903 -10.000129 -9.968353 -9.965098 -9.950253 -9.926154 -9.920001 -9.917571 -9.913421 -9.912874 -9.911816 -9.909504 -9.908230 -9.191219 -7.016549 -7.003561 -7.003093 -0.887888 -0.839815 -0.808405 -0.771502 -0.759581 -0.693834 -0.677456 -0.668452 -0.655835 -0.577363 -0.559492 -0.551894 -0.529899 -0.505514 -0.484474 -0.464527 -0.448183 -0.426927 -0.407562 -0.405452 -0.388131 -0.385590 -0.371266 -0.358132 -0.354415 -0.341691 -0.332705 -0.322709 -0.320871 -0.315544 -0.308949 -0.298044 -0.296434 -0.292461 -0.288722 -0.280130 -0.274733 -0.226349 -0.186191 -0.045504 -0.033580 -0.026719 -0.022375 -0.017788 0.048883 0.058654 0.081113 0.086530 0.092449 0.095817 0.108374 0.118110 0.119814 0.127537 0.137133 0.143327 0.151334 0.157516 0.165761 0.171459 0.182524 0.190971 0.207473 0.214073 0.232439 0.235362 0.246412 0.246657 0.255361 0.261111 0.267313 0.273872 0.278068 0.286295 0.291604 0.300601 0.320293 0.322448 0.334467 0.339633 0.356786 0.362759 0.364300 0.373839 0.376547 0.384546 0.390660 0.395507 0.404070 0.409882 0.421204 0.423835 0.429168 0.438273 0.457527 0.458724 0.466238 0.494488 0.502210 0.511475 0.530596 0.544762 0.553991 0.590976 0.604241 0.611396 0.616251 0.637779 0.657007 0.664095 0.680697 0.688422 0.694178 0.720486 0.751649 0.776931 0.818506 0.843501 0.871230 0.893127 0.913050 0.923098 0.933662 0.960371 0.975040 0.987723 1.007569 1.023601 1.025783 1.050619 1.073868 1.103194 1.127732 1.139685 1.145864 1.180711 1.187634 1.221267 1.246232 1.261120 1.289779 1.317824 1.354486 1.463318 1.474072 1.569000 5.870391 5.904767 5.922685 8.832964 22.265557 22.441800 22.530178 22.564761 22.573828 22.594517 22.615787 22.636140 22.645823 22.669361 22.671369 22.769931 31.486337 31.550447 217.736627 137.016897 22.045406 22.047765 15.960383 15.956440 15.955490 15.947506 15.956730 15.955076 15.956784 15.958487 15.955849 15.954733 15.958337 15.956165 21.398237 20.479861 20.496639 20.497880 1.770573 2.208436 1.927019 1.934390 1.887516 1.586663 1.746719 1.488374 1.739179 1.438474 1.555964 1.548512 1.394062 1.353749 1.429279 1.093587 1.268077 1.196187 1.358657 1.306990 1.291438 1.512900 1.223334 1.285068 1.225389 1.268962 1.393152 1.343194 1.422201 1.367433 1.843764 1.595142 1.424534 1.582483 1.576210 2.251493 1.371319 1.458085 1.590319 1.465724 1.592296 2.561657 1.915843 1.879319 1.221872 1.204137 1.334510 1.242807 1.448095 1.572070 1.401988 1.376026 1.276581 1.225043 1.270236 1.371184 1.408036 1.463042 1.279436 1.455241 1.399530 1.487235 1.141481 1.459948 1.423459 1.466186 1.214071 1.509001 1.415076 1.356769 1.350764 1.408955 1.432608 1.585226 1.555871 1.439513 1.684884 1.284997 1.359993 1.514468 1.891390 1.987585 1.426235 1.756739 1.750034 2.005653 2.144131 2.170905 1.842426 2.066049 2.040749 2.307398 2.244213 1.860951 2.055392 1.722382 1.713112 1.983160 1.866971 1.876129 2.694611 2.002345 1.945524 2.070585 2.115257 3.202946 2.139752 2.106522 2.077034 1.913065 2.930625 2.201576 2.502117 2.697681 2.598264 2.946100 3.887075 2.877433 2.878171 2.876097 2.949818 3.023712 3.028382 2.783151 3.085878 2.912476 3.269438 2.907984 3.108509 2.850520 2.712007 2.655212 2.939698 2.687580 2.670982 2.947145 2.816502 3.078887 3.207501 2.841027 2.969681 2.916383 3.681286 2.952880 2.894093 4.045982 16.518083 16.580703 16.515216 34.871965 57.410042 57.420198 57.407398 57.419704 57.406651 57.410199 57.400177 57.374373 57.392171 57.398880 57.375211 57.382363 80.060145 80.070152 561.960106 1.029426978387D+03 PT3350.900S 2018-01-21T10:19:21.000+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 28 Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.028428 -0.440397 0.018477 0.346665 -0.595597 -0.515109 -0.450947 -0.436221 -0.238833 0.557454 -0.418945 -0.301966 -0.217603 -0.259803 -0.249845 0.251263 0.254109 0.268040 0.242278 0.232346 0.235715 0.235871 0.229469 0.298651 0.262936 0.251280 0.232608 0.236531 0.00000 -9.96510 -9.95025 -9.92615 -9.92000 -9.91757 -9.91342 -9.91287 -9.91182 -9.90950 -9.90823 -9.19122 -7.01655 -7.00356 -7.00309 -0.88789 -0.83981 -0.80840 -0.77150 -0.75958 -0.69383 -0.67746 -0.66845 -0.65583 -0.57736 -0.55949 -0.55189 -0.52990 -0.50551 -0.48447 -0.46453 -0.44818 -0.42693 -0.40756 -0.40545 -0.38813 -0.38559 -0.37127 -0.35813 -0.35442 -0.34169 -0.33271 -0.32271 -0.32087 -0.31554 -0.30895 -0.29804 -0.29643 -0.29246 -0.28872 -0.28013 -0.27473 -0.22635 -0.18619 -0.04550 -0.03358 -0.02672 -0.02237 -0.01779 0.04888 0.05865 0.08111 0.08653 0.09245 0.09582 0.10837 0.11811 0.11981 0.12754 0.13713 0.14333 0.15133 0.15752 0.16576 0.17146 0.18252 0.19097 0.20747 0.21407 0.23244 0.23536 0.24641 0.24666 0.25536 0.26111 0.26731 0.27387 0.27807 0.28630 0.29160 0.30060 0.32029 0.32245 0.33447 0.33963 0.35679 0.36276 0.36430 0.37384 0.37655 0.38455 0.39066 0.39551 0.40407 0.40988 0.42120 0.42384 0.42917 0.43827 0.45753 0.45872 0.46624 0.49449 0.50221 0.51148 0.53060 0.54476 0.55399 0.59098 0.60424 0.61140 0.61625 0.63778 0.65701 0.66410 0.68070 0.68842 0.69418 0.72049 0.75165 0.77693 0.81851 0.84350 0.87123 0.89313 0.91305 0.92310 0.93366 0.96037 0.97504 0.98772 1.00757 1.02360 1.02578 1.05062 1.07387 1.10319 1.12773 1.13968 1.14586 1.18071 1.18763 1.22127 1.24623 1.26112 1.28978 1.31782 1.35449 1.46332 1.47407 1.56900 5.87039 5.90477 5.92268 8.83296 22.26556 22.44180 22.53018 22.56476 22.57383 22.59452 22.61579 22.63614 22.64582 22.66936 22.67137 22.76993 31.48634 31.55045 217.73663 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 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-1.36243 1.18106 -0.34130 -0.80998 0.74027 -0.20747 0.11186 1.05747 0.39013 -0.11970 -0.04653 -0.07090 0.44679 -0.27379 -0.61019 -0.37492 -0.06799 0.72891 -0.19761 -0.42963 0.64245 -0.87640 -0.06049 0.06592 -0.44708 0.02698 2.52666 -1.64632 1.24065 -0.55036 0.24297 -1.13600 0.28491 -1.82082 1.36591 -0.79880 -1.98815 -0.80751 -0.86929 -0.00098 0.06222 -0.00976 -0.12997 -0.06089 -0.00981 -0.10580 0.00406 -0.10031 0.00387 -0.01269 0.00145 0.05807 -0.05191 -0.00032 -0.04263 -0.00769 -0.03145 -0.02893 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74383 1.22403 0.97464 1.01019 1.08470 0.93611 1.80170 1.78336 1.80251 0.22746 0.22893 0.22790 0.90864 0.67492 0.91416 0.95143 0.61032 0.98350 1.15904 0.83121 0.80625 0.76539 0.94840 0.97781 1.20480 0.11640 0.18763 0.47426 1.16045 0.82961 0.95358 0.75771 0.81761 0.93378 0.95473 0.21980 0.19416 0.18408 1.17441 0.81397 0.73657 0.50461 0.83526 0.84821 0.87344 -0.02831 -0.06375 -0.04059 1.17432 0.81412 0.72490 0.67559 0.86752 0.88331 0.89991 0.20539 0.20311 0.13713 1.17433 0.81413 0.72637 0.65731 0.91519 0.89648 0.83897 0.21926 0.14011 0.10580 1.17431 0.81427 0.72420 0.61682 0.92255 0.90054 0.82851 0.21748 0.16598 0.06652 1.17431 0.81427 0.72463 0.62172 0.91063 0.85078 0.89154 0.17043 0.10162 0.14586 1.17467 0.81357 0.78774 0.34888 0.78023 0.85241 0.86931 0.23213 0.19735 0.17447 1.17437 0.81406 0.76688 0.26398 0.84193 0.93161 0.80819 -0.07463 -0.26360 0.15712 1.17443 0.81392 0.73622 0.73448 0.93912 0.71869 0.88888 0.12355 -0.04175 0.26062 1.17431 0.81413 0.75055 0.50280 0.92294 0.89492 0.81830 0.11253 0.08962 0.24397 1.17439 0.81410 0.75557 0.51732 0.89729 0.93689 0.78065 0.05579 0.07417 0.21396 1.17441 0.81412 0.75490 0.53712 0.89657 0.94195 0.76592 0.00872 0.12974 0.22295 1.17438 0.81422 0.75129 0.52728 0.92221 0.89549 0.79854 0.14715 -0.01908 0.24566 0.51303 0.24174 0.51300 0.23349 0.51403 0.22659 0.51266 0.26327 0.51462 0.26567 0.51582 0.24596 0.51488 0.24737 0.51431 0.26968 0.48919 0.19832 0.51501 0.23093 0.51176 0.23632 0.51550 0.25532 0.51475 0.25120 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 Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.088323 -0.471188 -0.005491 0.346198 -0.585317 -0.487959 -0.431173 -0.405776 -0.230765 0.580090 -0.348154 -0.324085 -0.220128 -0.246389 -0.257112 0.245228 0.253510 0.259370 0.224070 0.219708 0.238222 0.237755 0.216009 0.312490 0.254068 0.251923 0.229175 0.234044 0.00000 7.52655512e-01 -5.00675612e-01 1.14715537e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9131 -1.2726 2.9158 3.7123 -82.3597 -99.1873 -106.2994 -6.3019 0.7108 9.3205 13.5891 -3.2385 -10.3506 -6.3019 0.7108 9.3205 -12.3284 50.2063 7.2774 -9.4632 15.9362 13.8011 -6.1802 -7.8168 13.4464 10.6749 -2656.5479 -1358.8588 -781.8199 -76.7999 99.3553 -131.3847 173.8254 210.6317 181.8457 -695.2772 -614.7666 -397.9927 56.3403 67.8112 -51.4750 0 -1033.7542726 3.82E-9 8.613E-6 10.1031631,-2.4077786,-7.6953844,-4.6853256,0.5284374,6.9295543 C01 [X(C12H13Cl1N2)] 0.7526555 -0.5006756 1.1471554 @ -0.000006858 0.000022842 -0.000001590 0.000013428 0.000002842 0.000003736 -0.000002404 0.000004820 0.000001030 -0.000006555 -0.000007037 0.000010024 -0.000005566 0.000010159 -0.000010030 0.000007274 0.000005956 -0.000021617 -0.000008383 -0.000009551 -0.000013613 0.000000573 -0.000018013 0.000011531 0.000001534 0.000006718 -0.000006945 -0.000011884 0.000000653 0.000022407 0.000012259 -0.000023482 0.000008691 -0.000005651 0.000006940 -0.000000034 -0.000004427 0.000012223 0.000001796 0.000003619 0.000005032 0.000008254 0.000007161 -0.000001494 0.000010939 -0.000008091 -0.000001284 -0.000007578 -0.000006329 0.000001288 -0.000009615 0.000001152 -0.000003444 -0.000000662 -0.000005686 -0.000005490 -0.000000078 -0.000000170 -0.000005272 -0.000005418 0.000004044 -0.000000569 -0.000004056 0.000006363 -0.000006197 -0.000003815 0.000007879 -0.000010641 -0.000009387 -0.000003589 0.000006075 -0.000017532 0.000004176 -0.000001108 0.000001177 -0.000000899 0.000004224 0.000006389 0.000003857 0.000001345 0.000012277 0.000003173 0.000002462 0.000013719 207.5947999999999 AuxInfo=1/0/N:15,14,7,8,13,12,5,6,9,11,10,4,1,3,2/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.2,10.3,11.3,14.1/rA:28ClNN1CCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s3s4;s2;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000243098 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.5947999999999 0 1 AuxInfo=1/0/N:15,14,7,8,13,12,5,6,9,11,10,4,1,3,2/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.2,10.3,11.3,14.1/rA:28ClNN1CCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s3s4;s2;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26320.inp" -scrdir="/scratch/" chk=000243098-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243098 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000199 0.000060 0.058123 0.014832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.377806e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1049.8845534106 184 424 184 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.5947999999999 AuxInfo=1/0/N:15,14,7,8,13,12,5,6,9,11,10,4,1,3,2/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.2,10.3,11.3,14.1/rA:28ClNN1CCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s3s4;s2;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018213 0.000000 6.261680 3.510160 0.000000 4.446949 1.470051 2.684569 0.000000 4.907751 2.456629 3.545002 1.563982 0.000000 5.236969 2.526703 3.580810 1.568070 2.423219 0.000000 4.965523 3.037404 4.900623 2.470417 1.555830 2.493635 0.000000 5.146433 3.049254 4.914419 2.460243 2.490724 1.553326 1.566140 0.000000 5.360420 2.450131 1.193566 1.491065 2.512059 2.537555 3.781331 3.786658 0.000000 2.811586 1.396059 3.999153 2.564425 3.816572 3.216289 4.265841 3.905259 3.159397 0.000000 1.843120 2.443144 5.302827 3.837827 4.851552 4.466408 5.107342 4.843581 4.508124 1.426371 0.000000 4.123376 2.491412 3.772788 3.080267 4.588072 3.381698 5.122576 4.452467 3.208076 1.427498 2.423341 0.000000 2.798299 3.746108 6.194442 5.046070 6.189377 5.510585 6.421308 5.977192 5.546591 2.488878 1.400933 2.829874 0.000000 4.627936 3.767956 4.935754 4.486716 5.980929 4.661008 6.429709 5.656184 4.541368 2.469235 2.784851 1.409653 2.437535 0.000000 4.121206 4.271020 6.044499 5.315039 6.676715 5.594363 7.001420 6.330861 5.565748 2.875922 2.428971 2.458698 1.415232 1.413008 0.000000 5.984221 3.384358 3.390209 2.178588 1.103611 2.781999 2.203644 3.020679 2.598531 4.676731 5.823641 5.234564 7.121539 6.644063 7.482143 0.000000 4.602453 2.623673 3.835550 2.223565 1.104853 3.413365 2.244738 3.424921 2.934282 3.999812 4.837069 4.957676 6.213807 6.306857 6.855262 1.778927 0.000000 5.204934 2.739413 3.901563 2.229706 3.411222 1.101759 3.426474 2.226585 2.978715 2.917407 4.126184 2.744614 4.951533 3.856026 4.841105 3.839466 4.302745 0.000000 6.289941 3.446123 3.440961 2.186325 2.779648 1.105777 3.005525 2.210365 2.634269 4.152669 5.477121 4.099464 6.480204 5.352918 6.430350 2.687622 3.839242 1.785632 0.000000 5.974359 4.109718 5.538023 3.375474 2.199605 3.246807 1.103790 2.228267 4.512809 5.358626 6.207066 6.159973 7.521492 7.480153 8.091313 2.387754 2.809760 4.239163 3.459823 0.000000 4.300817 3.088675 5.575203 3.037173 2.209190 3.262156 1.104263 2.210531 4.427518 4.250048 4.798198 5.332926 6.126848 6.552444 6.905168 3.068105 2.447099 4.020649 3.970958 1.774216 0.000000 4.563922 3.050916 5.549348 2.979593 3.219284 2.192833 2.206454 1.103500 4.389725 3.637712 4.316557 4.285970 5.362253 5.328565 5.806350 3.955229 3.969465 2.416889 3.074111 2.971584 2.336963 0.000000 6.190053 4.131222 5.594349 3.388048 3.279616 2.203373 2.230425 1.103785 4.553243 4.925435 5.869924 5.317142 6.933385 6.463219 7.197607 3.528318 4.271589 2.777796 2.418197 2.396000 2.944135 1.777705 0.000000 2.467700 1.021980 4.206055 2.135317 2.485627 3.239636 2.933351 3.349560 3.170901 2.063189 2.583125 3.374143 3.980815 4.529936 4.786538 3.534799 2.298191 3.596868 4.160758 3.972039 2.662865 3.267822 4.447618 0.000000 4.996189 2.755555 3.020567 2.784973 4.347856 2.943782 5.011575 4.285013 2.587811 2.186468 3.424255 1.093274 3.922310 2.165265 3.439785 4.786458 4.861381 2.342715 3.408577 5.957307 5.441611 4.365539 5.038542 3.754702 0.000000 2.904000 4.606655 7.203423 5.982399 7.003658 6.470805 7.147939 6.783320 6.546024 3.468181 2.163668 3.923696 1.094049 3.438734 2.190046 7.986764 6.933482 5.943498 7.477723 8.233990 6.715765 6.076780 7.737246 4.657353 5.016127 0.000000 5.723126 4.650037 5.193818 5.139542 6.687336 5.158814 7.177663 6.289670 4.986460 3.451573 3.880054 2.162970 3.433074 1.095305 2.177511 7.230089 7.095172 4.270502 5.682479 8.183444 7.413624 6.039819 6.990558 5.491350 2.473086 4.351627 0.000000 4.976613 5.364871 6.979065 6.390807 7.767907 6.604480 8.067679 7.339730 6.581594 3.969898 3.421562 3.452361 2.178335 2.187682 1.093978 8.561978 7.945230 5.785063 7.407812 9.153916 7.955211 6.771128 8.162947 5.860438 4.343790 2.525303 2.523392 0.000000 C12H13ClN2 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 0 207.5947999999999 AuxInfo=1/0/N:15,14,7,8,13,12,5,6,9,11,10,4,1,3,2/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.2,10.3,11.3,14.1/rA:28ClNN1CCCCCC2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s3s4;s2;s1s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7406823 0.4003868 0.3184057 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= 7260 NPrTT= 36399 LenC2= 6729 LenP2D= 22520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.94D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1033.47787480370 -1033.48640403897 -0.008529235270 -1033.64358032861 -0.157176289641 -1033.08557842973 0.558001898880 -1033.69680781647 -0.611229386740 -1033.75299558417 -0.056187767698 -1033.75398390091 -0.000988316738 -1033.75406580495 -0.000081904043 -1033.75408017881 -0.000014373861 -1033.75430414605 -0.000223967239 -1033.75430425501 -0.000000108955 -1033.75430430673 -0.000000051720 -1033.75430455717 -0.000000250440 -1033.75430464831 -0.000000091144 -1033.75430464987 -0.000000001556 -1033.75430464990 -0.000000000037 -1033.75430464992 -0.000000000022 -1033.75430465 17 1.029426807508e+03 -4.525126610339e+03 1.412060944771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022780. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 2.89D+02 1.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.13D+02 1.72D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 6.43D-01 1.09D-01. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 5.71D-04 2.53D-03. 57 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 8.38D-08 2.48D-05. 5 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 7.27D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.08D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.646 -6.760 157.936 -11.335 5.947 100.515 294.923 -8.729 316.360 -29.543 18.199 167.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1570.400S 2018-01-21T10:26:05.000+01:00 -100.71228 -14.03070 -14.01990 -10.00013 -9.96834 -9.96510 -9.95025 -9.92615 -9.92000 -9.91757 -9.91342 -9.91287 -9.91181 -9.90951 -9.90823 -9.19123 -7.01656 -7.00357 -7.00310 -0.88789 -0.83981 -0.80841 -0.77150 -0.75958 -0.69383 -0.67745 -0.66845 -0.65583 -0.57736 -0.55949 -0.55189 -0.52990 -0.50552 -0.48447 -0.46452 -0.44818 -0.42693 -0.40756 -0.40545 -0.38813 -0.38559 -0.37126 -0.35813 -0.35441 -0.34169 -0.33271 -0.32271 -0.32087 -0.31554 -0.30895 -0.29804 -0.29643 -0.29246 -0.28872 -0.28013 -0.27473 -0.22635 -0.18620 -0.04551 -0.03357 -0.02672 -0.02237 -0.01779 0.04888 0.05865 0.08110 0.08653 0.09244 0.09582 0.10839 0.11811 0.11982 0.12755 0.13713 0.14333 0.15134 0.15752 0.16577 0.17146 0.18253 0.19098 0.20749 0.21407 0.23245 0.23535 0.24642 0.24666 0.25536 0.26111 0.26731 0.27392 0.27811 0.28631 0.29160 0.30059 0.32028 0.32246 0.33446 0.33960 0.35680 0.36278 0.36431 0.37384 0.37652 0.38454 0.39064 0.39553 0.40410 0.40993 0.42120 0.42381 0.42916 0.43826 0.45754 0.45871 0.46624 0.49447 0.50224 0.51153 0.53059 0.54476 0.55400 0.59101 0.60418 0.61140 0.61622 0.63774 0.65701 0.66407 0.68070 0.68839 0.69414 0.72047 0.75163 0.77697 0.81849 0.84351 0.87121 0.89313 0.91306 0.92310 0.93368 0.96038 0.97502 0.98773 1.00758 1.02360 1.02578 1.05062 1.07386 1.10321 1.12773 1.13971 1.14586 1.18073 1.18764 1.22127 1.24625 1.26112 1.28980 1.31783 1.35450 1.46330 1.47408 1.56902 5.87038 5.90476 5.92270 8.83297 22.26556 22.44180 22.53018 22.56476 22.57383 22.59452 22.61579 22.63614 22.64583 22.66936 22.67137 22.76994 31.48634 31.55044 217.73662 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 Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.088273 -0.471160 -0.005506 0.345892 -0.585270 -0.488051 -0.431157 -0.405685 -0.230761 0.580264 -0.348314 -0.324065 -0.220092 -0.246439 -0.257045 0.245225 0.253518 0.259388 0.224115 0.219720 0.238218 0.237734 0.216001 0.312509 0.254108 0.251919 0.229187 0.234021 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 Cl N N C C C C C C C C C C C C -0.088273 -0.158651 -0.005506 0.345892 -0.086527 -0.004548 0.026781 0.048050 -0.230761 0.580264 -0.348314 -0.069957 0.031827 -0.017252 -0.023024 0.00000 5.10708273e-01 -8.58598193e-01 1.06541661e+00 1.74646496e+02 -6.76035841e+00 1.57935522e+02 -1.13349612e+01 5.94663180e+00 1.00514798e+02 -9.3822 -0.0025 -0.0023 -0.0023 7.7184 8.5156 39.0489 45.1516 56.7976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4005 44.1208 56.0572 103.5461 114.2158 148.6488 151.8910 185.1720 227.4595 264.5397 303.7007 361.5524 391.0688 418.5131 439.1150 442.0035 487.3711 520.7174 542.4487 575.9547 619.6478 640.4231 679.2279 707.2085 738.0704 745.8374 795.7298 806.7410 837.2448 843.5205 891.7496 924.0598 943.7323 961.4175 969.5422 1002.7790 1025.9167 1033.9674 1038.7241 1053.8704 1088.4507 1103.4731 1135.0886 1173.9219 1194.8610 1198.1004 1226.2706 1233.0806 1259.8453 1284.7525 1305.2195 1313.2446 1326.0045 1330.9721 1368.7736 1432.4805 1453.9404 1463.0769 1473.0134 1477.3365 1491.0772 1508.8772 1572.2304 1619.4801 2177.1845 3008.6654 3014.5211 3017.4317 3029.0864 3058.0724 3077.3582 3086.9695 3098.4214 3138.3662 3155.0979 3167.8954 3178.5617 3527.8579 4.6993 2.5103 3.2194 4.6094 5.6839 3.9535 4.6662 4.2987 6.0133 4.6880 3.3806 3.3892 7.2823 2.1542 1.9002 2.7965 6.6350 6.3929 3.7732 4.8457 3.4800 3.7861 5.3319 3.7407 2.0251 1.2671 1.8741 1.7116 1.4269 3.8172 2.5650 1.3623 1.8556 2.2138 1.3348 6.0574 4.2283 1.8818 2.2939 1.7419 2.3738 3.3343 1.5673 1.0854 1.3802 1.3663 1.1602 1.6532 1.6227 1.2827 1.3421 1.3602 1.5083 1.8199 4.5324 2.5687 1.6973 1.1214 1.0884 1.1912 1.1705 1.9521 4.7835 6.6933 12.6660 1.0589 1.0626 1.0607 1.0653 1.1031 1.1037 1.1026 1.1043 1.0861 1.0898 1.0940 1.1003 1.0765 0.0041 0.0029 0.0060 0.0291 0.0437 0.0515 0.0634 0.0868 0.1833 0.1933 0.1837 0.2610 0.6562 0.2223 0.2159 0.3219 0.9286 1.0213 0.6542 0.9471 0.7873 0.9149 1.4493 1.1023 0.6500 0.4153 0.6991 0.6563 0.5893 1.6002 1.2018 0.6854 0.9737 1.2056 0.7393 3.5888 2.6221 1.1853 1.4582 1.1398 1.6569 2.3921 1.1897 0.8813 1.1610 1.1556 1.0279 1.4810 1.5175 1.2474 1.3471 1.3821 1.5625 1.8994 5.0032 3.1056 2.1140 1.4143 1.3913 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