Gaussian 09 GINC-KIMIK2068 CBGUSER 000212990 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.54959999999988 0 1 AuxInfo=1/0/N:13,9,12,10,11,14,15,8,1,6,7,4,5,2,3/E:(4,5)(6,7)(10,11)(12,13)(14,15)/CRV:6.3,7.3,12.1,13.1/rA:30ClOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s1s8;s9;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19758.inp" -scrdir="/scratch/" chk=000212990.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212990 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 35 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 1 34.9688527 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 1.0078250 3 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 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 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 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 12 10 14 11 15 14 15 14 27 28 15 29 30 9 10 11 12 13 16 17 18 19 20 21 22 23 24 25 26 1.7881 1.4595 1.3902 1.4625 1.3884 1.2152 1.2156 1.3901 1.0122 1.0144 1.3891 1.0112 1.0135 1.5475 1.5487 1.5463 1.5391 1.5247 1.1121 1.1093 1.1078 1.1042 1.1076 1.1049 1.1098 1.1051 1.0977 1.0958 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 14 14 27 15 15 29 9 9 9 10 10 11 8 8 8 13 13 16 2 2 2 8 8 18 3 3 3 8 8 20 1 1 1 8 8 22 9 9 9 24 24 25 2 2 4 3 3 5 2 3 6 6 6 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 15 27 28 28 29 30 30 10 11 12 11 12 12 13 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 4 6 6 5 7 7 115.9467 116.1201 118.7048 116.8499 114.8096 119.1322 117.2368 115.2616 109.9851 107.4781 112.7983 110.5089 106.8617 109.2289 114.1664 108.1149 109.8627 109.2264 109.1054 106.0459 107.0762 110.1175 104.1343 112.2525 112.3933 110.4875 107.206 110.1656 104.0556 111.9993 112.7061 110.351 110.2675 107.1727 107.327 110.8392 112.2188 108.8242 110.5781 112.2098 111.8415 107.004 106.826 108.1109 123.4746 108.89 127.5016 123.6508 108.9622 127.2832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 14 14 14 10 10 15 15 15 11 11 27 27 28 28 29 29 30 30 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 8 16 16 16 17 17 17 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 14 14 11 11 11 15 15 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 18 19 4 6 8 20 21 5 7 2 4 2 4 3 5 3 5 13 16 17 13 16 17 13 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 127.065 4.7608 -113.7041 4.1644 -179.7609 127.0194 4.914 -113.371 1.7199 178.2538 16.2783 -167.8492 160.7088 -23.4187 14.7402 -168.8864 161.498 -22.1286 68.7953 -52.9772 -168.2798 -170.8495 67.3781 -47.9245 -50.3921 -172.1645 72.5329 62.2933 -176.7459 -51.4641 -56.2126 64.7482 -169.9699 -174.9504 -53.9896 71.2923 -176.9253 -55.9723 69.1725 -56.9022 64.0508 -170.8044 60.3857 -178.6613 -53.5164 -50.6704 -169.1816 68.9191 -171.654 69.8349 -52.0644 68.779 -49.7322 -171.6315 -174.0688 -54.6828 67.0113 -52.9101 66.4759 -171.83 62.5957 -178.0183 -56.3242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 152 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7158 LenP2D= 23618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.90D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00258 0.00368 0.00581 0.00768 0.00877 0.01064 0.01391 0.01779 0.01831 0.01842 0.01870 0.01959 0.02286 0.03325 0.04329 0.04768 0.04854 0.04961 0.05072 0.05252 0.05369 0.05537 0.05680 0.05750 0.05779 0.07372 0.08528 0.08825 0.11353 0.11425 0.12495 0.13658 0.13874 0.14775 0.15335 0.15481 0.15921 0.16000 0.16000 0.16003 0.16024 0.16037 0.16080 0.17919 0.20721 0.22117 0.22303 0.23425 0.24868 0.24999 0.25001 0.25050 0.25404 0.26752 0.27829 0.27969 0.28345 0.30002 0.31694 0.32419 0.32659 0.32704 0.32838 0.33000 0.33114 0.33212 0.33341 0.33679 0.33956 0.34140 0.34470 0.36830 0.39897 0.44944 0.45302 0.45471 0.45708 0.46125 0.47365 0.47461 0.47919 0.78893 0.97455 RFO step: Lambda=-4.86857360D-08. 1 2 0.00083721 0.00000061 0.00000023 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 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 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 3.58361 2.79269 2.68072 2.80151 2.67501 2.37250 2.37349 2.59450 1.92197 1.91988 2.59619 1.92160 1.91957 2.94893 2.94005 2.92349 2.91576 2.91656 2.09077 2.09185 2.08762 2.08727 2.08501 2.08593 2.07868 2.07952 2.08800 2.08870 2.08761 2.02367 2.02838 2.09823 2.06511 2.10085 2.10156 2.06719 2.10396 1.94010 1.87037 1.97520 1.91887 1.83124 1.92864 2.01973 1.87262 1.88820 1.91023 1.89811 1.86935 1.90811 1.89475 1.86763 1.94572 1.93490 1.91066 1.91985 1.89914 1.86443 1.93498 1.91990 1.92414 1.96142 1.82599 1.82575 1.94235 1.96389 1.93669 1.91654 1.95806 1.94997 1.86993 1.87114 1.89444 2.17405 1.90109 2.20786 2.17613 1.90333 2.20364 2.27679 0.15078 -1.90980 0.03835 -3.12263 2.25878 0.13595 -1.94113 -0.01125 3.11731 0.11696 -3.04449 3.05118 -0.11026 0.06934 -3.08554 3.05684 -0.09805 1.16346 -0.97428 -2.98574 -3.02262 1.12283 -0.88863 -0.89212 -3.02985 1.24187 1.05329 -3.13489 -1.00154 -1.01483 1.08017 -3.06967 -3.08891 -0.99391 1.13944 -3.10300 -1.00167 1.13110 -0.99240 1.10893 -3.04149 1.02084 3.12216 -1.02825 -0.93634 -2.97777 1.11924 -3.05446 1.18730 -0.99887 1.16124 -0.88018 -3.06636 -3.11691 -1.03952 1.09251 -0.99923 1.07815 -3.07299 1.03757 3.11495 -1.03620 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00004 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00016 0.00025 0.00009 0.00008 0.00008 0.00021 0.00029 0.00003 0.00013 0.00009 0.00018 -0.00008 0.00000 0.00009 0.00016 0.00005 0.00002 0.00004 0.00008 0.00005 0.00007 0.00007 0.00004 0.00006 -0.00011 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 0.00022 0.00020 0.00020 0.00021 0.00019 0.00019 0.00021 0.00018 0.00019 -0.00018 -0.00016 -0.00016 -0.00015 -0.00013 -0.00014 -0.00018 -0.00016 -0.00016 0.00011 0.00011 0.00012 0.00013 0.00012 0.00013 0.00012 0.00011 0.00012 -0.00044 -0.00004 0.00009 -0.00002 0.00015 -0.00009 -0.00008 -0.00006 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00011 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00001 0.00002 -0.00007 0.00003 0.00009 -0.00008 0.00004 0.00008 0.00010 0.00004 0.00006 -0.00017 0.00005 -0.00009 0.00008 0.00000 -0.00001 -0.00009 0.00003 -0.00002 0.00005 0.00004 -0.00005 -0.00008 0.00010 -0.00006 -0.00005 0.00001 -0.00001 -0.00012 0.00009 0.00007 0.00015 0.00010 0.00020 -0.00018 -0.00011 -0.00011 0.00003 -0.00003 0.00004 0.00002 -0.00008 0.00001 -0.00006 -0.00005 0.00011 -0.00003 -0.00008 0.00012 0.00049 0.00053 0.00061 -0.00060 -0.00049 -0.00004 0.00012 0.00004 -0.00034 -0.00011 -0.00065 -0.00054 -0.00037 -0.00026 -0.00064 -0.00041 -0.00032 -0.00008 0.00048 0.00054 0.00057 0.00037 0.00043 0.00045 0.00031 0.00037 0.00040 -0.00096 -0.00094 -0.00100 -0.00097 -0.00095 -0.00101 -0.00081 -0.00078 -0.00084 0.00083 0.00074 0.00081 0.00088 0.00079 0.00087 0.00079 0.00070 0.00077 -0.00032 -0.00041 -0.00003 -0.00051 -0.00060 -0.00023 -0.00029 -0.00039 -0.00001 -0.00087 -0.00084 -0.00081 -0.00088 -0.00085 -0.00082 -0.00093 -0.00090 -0.00087 -0.00029 -0.00004 0.00006 -0.00002 0.00010 -0.00008 -0.00008 -0.00006 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 0.00003 0.00004 0.00000 0.00008 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00008 -0.00003 0.00003 0.00007 0.00008 0.00004 0.00008 -0.00013 0.00004 -0.00011 0.00008 0.00000 -0.00001 -0.00007 0.00002 -0.00003 0.00010 0.00000 -0.00005 -0.00005 0.00006 -0.00005 -0.00003 -0.00002 0.00001 -0.00010 0.00007 0.00008 0.00018 0.00006 0.00019 -0.00018 -0.00010 -0.00012 0.00002 -0.00001 0.00004 0.00001 -0.00008 0.00001 -0.00005 -0.00006 0.00011 -0.00003 -0.00008 0.00012 0.00052 0.00052 0.00061 -0.00045 -0.00024 0.00004 0.00020 0.00012 -0.00013 0.00017 -0.00062 -0.00041 -0.00029 -0.00008 -0.00072 -0.00042 -0.00023 0.00008 0.00053 0.00057 0.00061 0.00044 0.00048 0.00052 0.00038 0.00042 0.00046 -0.00107 -0.00104 -0.00110 -0.00109 -0.00105 -0.00112 -0.00091 -0.00088 -0.00094 0.00105 0.00094 0.00102 0.00110 0.00098 0.00106 0.00100 0.00088 0.00096 -0.00050 -0.00057 -0.00020 -0.00066 -0.00073 -0.00036 -0.00047 -0.00054 -0.00017 -0.00075 -0.00073 -0.00069 -0.00075 -0.00073 -0.00069 -0.00081 -0.00079 -0.00075 3.58332 2.79265 2.68078 2.80149 2.67511 2.37242 2.37342 2.59443 1.92194 1.91984 2.59616 1.92158 1.91954 2.94896 2.94009 2.92349 2.91585 2.91658 2.09078 2.09182 2.08762 2.08725 2.08498 2.08594 2.07865 2.07950 2.08797 2.08866 2.08759 2.02363 2.02837 2.09820 2.06513 2.10092 2.10154 2.06722 2.10403 1.94018 1.87041 1.97528 1.91874 1.83128 1.92853 2.01981 1.87262 1.88819 1.91016 1.89813 1.86932 1.90820 1.89475 1.86757 1.94567 1.93495 1.91060 1.91982 1.89911 1.86445 1.93488 1.91997 1.92422 1.96160 1.82606 1.82594 1.94216 1.96379 1.93657 1.91656 1.95805 1.95001 1.86994 1.87106 1.89446 2.17400 1.90104 2.20797 2.17610 1.90325 2.20376 2.27731 0.15129 -1.90919 0.03790 -3.12287 2.25883 0.13615 -1.94101 -0.01138 3.11748 0.11634 -3.04490 3.05089 -0.11034 0.06861 -3.08596 3.05661 -0.09797 1.16399 -0.97371 -2.98513 -3.02218 1.12331 -0.88811 -0.89173 -3.02944 1.24233 1.05222 -3.13593 -1.00264 -1.01592 1.07911 -3.07078 -3.08982 -0.99478 1.13850 -3.10194 -1.00074 1.13211 -0.99130 1.10991 -3.04043 1.02184 3.12304 -1.02729 -0.93684 -2.97834 1.11904 -3.05512 1.18657 -0.99923 1.16077 -0.88073 -3.06653 -3.11766 -1.04025 1.09182 -0.99998 1.07743 -3.07368 1.03675 3.11416 -1.03695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.003071 0.000837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079679e-07 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 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 12 10 14 11 15 14 15 14 27 28 15 29 30 9 10 11 12 13 16 17 18 19 20 21 22 23 24 25 26 1.8964 1.4778 1.4186 1.4825 1.4156 1.2555 1.256 1.3729 1.0171 1.016 1.3738 1.0169 1.0158 1.5605 1.5558 1.547 1.543 1.5434 1.1064 1.107 1.1047 1.1045 1.1033 1.1038 1.1 1.1004 1.1049 1.1053 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 14 14 27 15 15 29 9 9 9 10 10 11 8 8 8 13 13 16 2 2 2 8 8 18 3 3 3 8 8 20 1 1 1 8 8 22 9 9 9 24 24 25 2 2 4 3 3 5 2 3 6 6 6 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 15 27 28 28 29 30 30 10 11 12 11 12 12 13 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 4 6 6 5 7 7 115.948 116.2178 120.2198 118.3221 120.3697 120.4108 118.4414 120.5481 111.1596 107.1643 113.1704 109.9432 104.9223 110.5029 115.7221 107.2932 108.1859 109.4481 108.7538 107.106 109.3264 108.5611 107.0071 111.4817 110.8614 109.4726 109.9992 108.8125 106.8242 110.8662 110.0022 110.2452 112.381 104.6218 104.6077 111.2884 112.5225 110.9642 109.8098 112.1888 111.725 107.1389 107.2084 108.5436 124.564 108.9245 126.5011 124.6832 109.053 126.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 14 14 14 10 10 15 15 15 11 11 27 27 28 28 29 29 30 30 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 8 16 16 16 17 17 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 14 14 11 11 11 15 15 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 18 19 4 6 8 20 21 5 7 2 4 2 4 3 5 3 5 13 16 17 13 16 17 13 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 130.4506 8.639 -109.4234 2.1971 -178.9133 129.4188 7.7891 -111.2186 -0.6448 178.6085 6.7012 -174.4363 174.8198 -6.3177 3.9728 -176.7887 175.1439 -5.6176 66.6612 -55.8222 -171.0704 -173.1833 64.3333 -50.9149 -51.1144 -173.5978 71.1539 60.3492 -179.616 -57.3839 -58.1458 61.8891 -175.8789 -176.9815 -56.9467 65.2854 -177.7887 -57.3917 64.807 -56.8603 63.5367 -174.2646 58.4897 178.8867 -58.9146 -53.6486 -170.6136 64.1277 -175.0076 68.0274 -57.2313 66.5341 -50.4309 -175.6896 -178.5856 -59.5603 62.5965 -57.2516 61.7736 -176.0696 59.4483 178.4735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.54959999999988 AuxInfo=1/0/N:13,9,12,10,11,14,15,8,1,6,7,4,5,2,3/E:(4,5)(6,7)(10,11)(12,13)(14,15)/CRV:6.3,7.3,12.1,13.1/rA:30ClOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s1s8;s9;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152528 0.000000 3.820129 3.326120 0.000000 6.414685 2.296331 3.474308 0.000000 5.835486 3.435231 2.296833 3.182525 0.000000 7.222133 2.261943 4.557608 2.337969 3.389898 0.000000 5.922592 4.590347 2.260661 3.486628 2.335165 4.920828 0.000000 2.733639 2.419880 2.422366 3.920417 3.911346 4.527207 4.540924 0.000000 3.069696 2.907823 3.771013 4.960794 4.835826 4.927388 5.916031 1.547525 0.000000 4.090200 1.459479 2.863661 2.716831 3.916324 3.612322 4.424656 1.548657 2.536012 0.000000 3.207720 2.853407 1.462470 3.941904 2.722727 4.387119 3.614840 1.546325 2.494668 2.543119 0.000000 1.788098 3.752867 2.869919 4.806200 4.920890 5.881458 4.889460 1.539104 2.570898 2.479906 2.515474 0.000000 3.467160 3.728979 4.994697 5.763261 6.224223 5.833569 7.102223 2.579016 1.524670 3.143890 3.887264 3.015612 0.000000 6.195111 1.390198 3.543078 1.215244 3.019950 1.390113 4.068319 3.513964 4.240275 2.416240 3.553358 4.709250 5.106765 0.000000 5.189108 3.543398 1.388353 3.069968 1.215561 4.028899 1.389131 3.515626 4.738772 3.560118 2.419535 4.199232 6.035892 3.243858 0.000000 4.127241 2.464975 4.064258 4.699371 4.578444 4.180927 6.023859 2.168328 1.112052 2.692901 2.766240 3.507139 2.162856 3.767405 4.748158 0.000000 2.761345 3.824699 4.016378 5.797157 5.098654 5.679413 6.233186 2.189055 1.109314 3.493001 2.628350 2.927037 2.159252 5.077968 5.029190 1.774598 0.000000 4.428102 2.114129 2.585263 2.229157 3.766632 3.829433 3.720022 2.219227 3.518414 1.107814 2.860362 2.697282 4.125072 2.459568 3.163060 3.742422 4.370077 0.000000 4.427899 2.033787 3.922366 3.348859 4.986410 4.131219 5.446412 2.218192 2.747430 1.104160 3.515285 2.843052 2.783263 3.041155 4.652140 2.936442 3.816565 1.817325 0.000000 4.175425 2.563900 2.117187 3.787857 2.236936 3.668159 3.835649 2.213845 2.724423 2.850271 1.107618 3.498897 4.209378 3.148039 2.466161 2.536818 2.882983 3.292729 3.814645 0.000000 2.769659 3.912074 2.035820 5.014879 3.363333 5.402065 4.120022 2.220586 2.844260 3.519817 1.104922 2.745610 4.207197 4.644532 3.041047 3.287504 2.532600 3.830959 4.398836 1.816287 0.000000 2.366596 4.090236 2.439410 4.600191 4.674263 6.023963 4.153349 2.194496 3.526582 2.809228 2.686827 1.109805 4.093470 4.762165 3.739416 4.344440 3.853556 2.574989 3.346760 3.738067 2.928902 0.000000 2.365475 4.062936 3.824241 5.131128 5.796667 6.276025 5.694043 2.208245 2.927163 2.677429 3.495176 1.105073 2.801643 5.070166 5.082210 3.868645 3.458619 2.920107 2.599133 4.378472 3.811749 1.801193 0.000000 4.254882 4.387095 5.894227 6.560718 6.913403 6.296880 8.012734 3.522515 2.169359 4.071492 4.662279 4.062494 1.097715 5.771499 6.866392 2.457744 2.516432 5.111282 3.676664 4.813448 4.901186 5.152409 3.869370 0.000000 4.151460 3.425359 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4.538963 6.022048 4.416102 3.846112 4.577293 7.070282 4.477940 2.078401 6.288609 6.367906 3.570931 5.354135 4.311242 4.304694 3.683906 5.298454 8.053480 7.049830 7.217703 6.107233 5.556691 0.000000 6.905337 4.994012 3.176361 3.516842 2.614838 4.889776 1.013538 5.342337 6.676339 5.025071 4.441408 5.794166 7.858661 4.204739 2.060506 6.664600 7.052567 4.284193 6.011229 4.486739 5.016315 5.076634 6.541823 8.744784 7.799415 8.208786 5.537945 4.636255 1.710092 0.000000 0.7520008 0.3818156 0.2909253 -14.02054 -14.02048 -10.04876 -10.04815 -9.95591 -9.95080 -9.94967 -9.93302 -9.89692 -9.88325 -9.17208 -6.99742 -6.98403 -6.98375 -1.02885 -1.02347 -0.94621 -0.94162 -0.83975 -0.83838 -0.80604 -0.74425 -0.67811 -0.65688 -0.62122 -0.58602 -0.54392 -0.53525 -0.50597 -0.50122 -0.48735 -0.47005 -0.46422 -0.45589 -0.43284 -0.41461 -0.40378 -0.39888 -0.39548 -0.38959 -0.37760 -0.36709 -0.36052 -0.35763 -0.33982 -0.32008 -0.31320 -0.30274 -0.29493 -0.28813 -0.26164 -0.25384 -0.25031 -0.24632 -0.23949 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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|30 H 1S|2S 0.74381 1.22407 0.97375 1.01170 1.08036 0.92305 1.79615 1.79397 1.79869 0.22792 0.22805 0.22765 0.83885 0.81164 0.87150 0.81812 0.77346 0.87129 1.13231 0.85940 0.94323 0.88626 1.25042 1.00643 1.19306 0.44397 0.17264 0.40017 1.13230 0.85941 0.94198 0.88578 1.25620 1.00462 1.19128 0.44963 0.17174 0.40330 1.13242 0.85927 0.96791 0.83926 1.09033 1.25399 1.07731 0.37039 0.40915 0.26702 1.13242 0.85927 0.96761 0.83944 1.08851 1.25402 1.07966 0.36289 0.40834 0.27637 1.15914 0.83125 0.83066 0.72570 1.16340 0.98634 0.99035 0.49145 0.19351 0.21917 1.15913 0.83127 0.82984 0.72280 1.15553 0.98721 1.00043 0.47743 0.19429 0.23591 1.17437 0.81396 0.72994 0.46111 0.85416 0.86856 0.85945 -0.05532 -0.05371 -0.04233 1.17426 0.81422 0.71952 0.64013 0.90128 0.88629 0.88119 0.13356 0.10585 0.15334 1.17438 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8.8731 -725.6361 -270.6121 -543.9030 -4.9970 54.6977 -41.9470 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 0 223.54959999999988 AuxInfo=1/0/N:13,9,12,10,11,14,15,8,1,6,7,4,5,2,3/E:(4,5)(6,7)(10,11)(12,13)(14,15)/CRV:6.3,7.3,12.1,13.1/rA:30ClOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s1s8;s9;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337197 0.000000 3.913129 3.429665 0.000000 6.621699 2.368411 3.648680 0.000000 6.006235 3.594517 2.367434 3.454558 0.000000 7.443951 2.271712 4.695274 2.347732 3.614510 0.000000 6.010315 4.723422 2.271772 3.722446 2.346506 5.080150 0.000000 2.864464 2.475147 2.481917 4.043397 4.020944 4.609346 4.628055 0.000000 3.231034 2.976115 3.825983 5.097222 4.924525 5.027149 5.990338 1.560508 0.000000 4.206285 1.477827 2.921105 2.793452 4.041584 3.634024 4.539953 1.555807 2.570694 0.000000 3.321074 2.921837 1.482497 4.089459 2.801046 4.517467 3.640547 1.547042 2.500687 2.540827 0.000000 1.896366 3.779495 2.942148 4.885666 5.046144 5.932832 4.997653 1.542955 2.590496 2.457145 2.538932 0.000000 3.678848 3.765101 5.099726 5.878661 6.342712 5.872977 7.239264 2.628264 1.543379 3.199210 3.926721 3.085487 0.000000 6.410022 1.418578 3.706485 1.255472 3.274991 1.372949 4.269634 3.611441 4.346365 2.455794 3.690196 4.770818 5.169775 0.000000 5.304631 3.697877 1.415554 3.332649 1.255997 4.226614 1.373846 3.608912 4.818074 3.677894 2.460855 4.303156 6.163225 3.481970 0.000000 4.267452 2.548112 4.079205 4.842690 4.618056 4.296749 6.057446 2.164655 1.106385 2.739778 2.729768 3.512661 2.177887 3.882534 4.786539 0.000000 2.862667 3.912877 4.038517 5.944743 5.176058 5.831691 6.263834 2.176880 1.106960 3.509258 2.629138 2.910327 2.169315 5.213781 5.075468 1.780430 0.000000 4.508086 2.108019 2.600420 2.274707 3.855398 3.815616 3.822819 2.213540 3.540541 1.104723 2.820138 2.677014 4.197306 2.466950 3.249055 3.763594 4.361230 0.000000 4.487380 2.087783 3.955773 3.400739 5.128091 4.182063 5.549374 2.205546 2.806468 1.104534 3.508422 2.739939 2.855305 3.082682 4.765050 3.061395 3.845202 1.803867 0.000000 4.302868 2.606035 2.114258 3.915809 2.286035 3.803278 3.830884 2.196965 2.718816 2.821770 1.103339 3.504806 4.216409 3.271120 2.478905 2.483912 2.909768 3.222238 3.811517 0.000000 2.851219 3.957213 2.088902 5.177389 3.443020 5.532604 4.179459 2.186323 2.769700 3.501709 1.103827 2.773624 4.179376 4.780255 3.097155 3.162784 2.435597 3.802330 4.359020 1.810710 0.000000 2.420607 4.103938 2.531119 4.661061 4.820644 6.066276 4.290345 2.196153 3.541879 2.765303 2.725660 1.099989 4.150406 4.813391 3.864238 4.343126 3.839701 2.525422 3.204690 3.755920 3.012958 0.000000 2.420693 4.089078 3.928791 5.231847 5.949618 6.315248 5.869218 2.211884 2.909864 2.689389 3.514582 1.100435 2.826965 5.131564 5.230947 3.860165 3.390901 2.979370 2.508607 4.373903 3.810597 1.813037 0.000000 4.410123 4.472710 5.976877 6.721604 7.013806 6.392413 8.129373 3.565632 2.181452 4.163813 4.680140 4.113323 1.104922 5.882813 6.974429 2.494485 2.498283 5.210488 3.827609 4.812985 4.820256 5.194562 3.885143 0.000000 4.429064 3.421916 5.348676 5.428671 6.488869 5.469271 7.323993 2.919834 2.211825 2.913660 4.341630 3.415948 1.105291 4.752461 6.313863 2.559476 3.107723 3.901823 2.254069 4.561256 4.824424 4.367536 2.959277 1.778287 0.000000 3.097144 4.540498 5.318919 6.446458 6.892404 6.747939 7.499112 2.935333 2.205591 3.665114 4.273695 2.809674 1.104716 5.901041 6.535237 3.108588 2.526551 4.501420 3.269048 4.797538 4.369615 3.883869 2.348142 1.778620 1.794075 0.000000 7.430880 2.393583 5.011343 3.237592 3.901469 1.017063 5.679301 4.623553 4.727724 3.867218 4.540596 6.067864 5.568325 2.079675 4.650907 3.838672 5.474474 4.298126 4.367880 3.694249 5.463804 6.360247 6.451519 5.930560 5.239175 6.534284 0.000000 8.288141 3.217189 5.236736 2.606389 3.850939 1.015958 5.193239 5.491478 6.004875 4.486362 5.262751 6.759493 6.879492 2.059291 4.528853 5.283312 6.777032 4.489540 5.053391 4.537161 6.268509 6.779597 7.171508 7.408274 6.460007 7.735324 1.763918 0.000000 5.707759 5.087662 2.396640 4.067888 3.239247 5.734699 1.016867 4.669649 6.140130 4.612354 3.876928 4.719440 7.275108 4.749151 2.082259 6.375576 6.409826 3.775647 5.532393 4.319462 4.344136 3.849250 5.537599 8.234119 7.356621 7.393288 6.364252 5.909853 0.000000 7.016351 5.266435 3.217265 3.961416 2.604890 5.196892 1.015795 5.509053 6.819898 5.284011 4.494498 5.973000 8.085837 4.574151 2.061208 6.774410 7.120791 4.552950 6.283551 4.508115 5.055987 5.277715 6.817497 8.949303 8.117327 8.411747 5.857062 5.111758 1.765178 0.000000 0.6921065 0.3670956 0.2758953 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7119 LenP2D= 23367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.13D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1182.99582098932 -1182.94263915541 0.053181833913 -1183.25993913262 -0.317299977215 -1183.27942513258 -0.019485999960 -1183.36621908688 -0.086793954303 -1183.37182097809 -0.005601891203 -1183.37214508952 -0.000324111429 -1183.37218530733 -0.000040217810 -1183.37230920916 -0.000123901838 -1183.37230731330 0.000001895864 -1183.37230989465 -0.000002581356 -1183.37230989002 0.000000004630 -1183.37230990822 -0.000000018191 -1183.37230990897 -0.000000000757 -1183.37230990909 -0.000000000113 -1183.37230990913 -0.000000000044 -1183.37230991 16 1.179478080918e+03 -5.285390588388e+03 1.673604926873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.09576385e-01 -1.54520983e-01 1.56220508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 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 1 0.026147238 0.028085373 -0.011621066 -0.004370868 0.004308673 -0.010413217 0.005280893 0.003282903 0.010530635 0.021704138 -0.029080423 0.048137073 -0.024624341 -0.029097182 -0.046703428 0.008914094 -0.002024070 0.002354762 -0.008686423 -0.002129797 -0.001804497 0.000530257 0.000985554 -0.002624958 -0.001842082 -0.002518911 -0.010208604 0.000761711 0.004605692 0.000823595 -0.000008000 0.003417137 -0.001003527 -0.015554755 -0.020561518 0.020139366 -0.002706807 0.006460536 -0.000560561 -0.028710755 0.006894086 -0.045457030 0.030514123 0.007044147 0.044171188 0.002480031 0.000603036 0.002956419 -0.000023354 -0.001061037 0.002128454 -0.001697191 0.001434353 -0.002078431 0.005229505 0.003503098 0.003592316 0.000974009 0.002125834 0.002877265 -0.005907973 0.005117990 -0.002272604 -0.004049568 0.002323809 -0.003719743 0.000202652 -0.001126092 -0.002164806 -0.002464637 0.002011557 -0.003574642 -0.005008653 -0.001706707 0.003648835 0.002825411 0.003131002 0.002495987 -0.002683815 0.007340167 -0.003721447 -0.001325564 -0.005183087 0.004891985 0.003363535 0.007453757 0.003858392 0.000737189 -0.005639878 -0.004677711 0.048137073 0.013762531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1183.38872860617 -1183.38875206692 -0.000023460744 -1183.38875146704 0.000000599880 -1183.38875225178 -0.000000784736 -1183.38875227043 -0.000000018654 -1183.38875228124 -0.000000010814 -1183.38875228162 -0.000000000372 -1183.38875228161 0.000000000003 -1183.38875228164 -0.000000000027 -1183.38875228 9 1.178751443101e+03 -5.227740994190e+03 1.645424070671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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 -100.687228 -18.799739 -18.797005 -18.745954 -18.743807 -14.026551 -14.025377 -10.049446 -10.047916 -9.956702 -9.956413 -9.948715 -9.936744 -9.900013 -9.888229 -9.165912 -6.991498 -6.978217 -6.977868 -1.005725 -1.001234 -0.927214 -0.922936 -0.839674 -0.837507 -0.785884 -0.735285 -0.674722 -0.651031 -0.622349 -0.584961 -0.548397 -0.538322 -0.508739 -0.504360 -0.486074 -0.469612 -0.460418 -0.451591 -0.429378 -0.411710 -0.396572 -0.391903 -0.387743 -0.381900 -0.369348 -0.361287 -0.358209 -0.354112 -0.334295 -0.316928 -0.311886 -0.299472 -0.296416 -0.286100 -0.257764 -0.251510 -0.246271 -0.242965 -0.236721 -0.234400 -0.230867 -0.228228 -0.034389 -0.007083 -0.001518 0.035249 0.049133 0.074183 0.083172 0.086054 0.099463 0.103512 0.107209 0.114880 0.122093 0.132524 0.142103 0.144927 0.145602 0.150241 0.160022 0.168137 0.175390 0.182316 0.190232 0.204422 0.208989 0.216124 0.230701 0.232389 0.242365 0.257676 0.268114 0.270692 0.289970 0.297901 0.308283 0.317740 0.330435 0.340787 0.363525 0.368520 0.374621 0.377646 0.386933 0.395671 0.403562 0.416195 0.439016 0.454729 0.458921 0.462319 0.484745 0.489736 0.494988 0.511152 0.522222 0.528445 0.549356 0.560244 0.593247 0.600408 0.612409 0.617725 0.651747 0.707333 0.725124 0.728594 0.753283 0.778724 0.786475 0.806763 0.810656 0.818224 0.838046 0.853902 0.872840 0.884390 0.895893 0.917634 0.926041 0.935404 0.951288 0.985733 0.994052 1.014562 1.027075 1.058459 1.069104 1.085851 1.101231 1.127400 1.135983 1.150653 1.187980 1.206559 1.210534 1.238617 1.257790 1.301328 1.322431 1.383905 1.407235 1.422941 1.684711 1.687337 1.751976 1.758871 5.917918 5.920553 5.941892 8.709434 22.348785 22.379564 22.439992 22.588579 22.592600 22.610273 22.657756 22.668323 31.443112 31.452088 41.515516 41.518405 41.537410 41.555075 217.586505 137.017111 29.116361 29.116396 29.117628 29.117640 22.045914 22.045956 15.960259 15.960338 15.957122 15.957868 15.957594 15.958767 15.957809 15.957261 21.398360 20.480003 20.497135 20.497675 2.403965 2.440726 2.742015 2.788994 2.069124 2.081325 1.878532 2.320781 1.454572 1.655476 1.956391 1.533154 1.844445 1.716921 1.539721 1.494009 1.420807 1.445546 1.679851 1.092464 1.429054 1.222317 1.578002 1.967123 1.918695 1.740840 1.801984 1.339702 1.507352 1.412079 1.596899 1.804025 1.582278 1.792003 1.288403 1.741000 2.273197 2.303877 2.304157 2.298734 1.964801 1.979116 2.408859 2.445207 2.473003 2.364908 2.453235 1.857108 1.853703 1.362664 1.443923 1.768252 1.409955 1.429434 1.256682 1.553678 1.623019 1.616423 1.469371 1.418016 1.594693 1.991574 1.176953 1.214364 1.256963 1.291084 1.136655 1.412948 1.343039 1.543099 1.429379 1.684954 1.422807 2.039838 2.032175 1.489799 1.737268 1.811606 1.772634 1.746292 1.850689 1.554203 2.138548 1.773225 1.807414 2.026675 1.980707 1.912733 2.154067 2.577982 1.832431 2.300775 2.408830 1.940380 2.297858 3.064405 2.835166 1.917742 2.042561 2.636451 2.042674 2.268471 2.579406 2.167092 2.369266 2.266706 2.755154 2.901093 2.456858 2.865266 3.082252 2.805153 2.906720 2.801427 2.756060 2.789669 2.901632 2.993384 2.923097 2.923541 2.861807 3.061246 3.099425 3.140519 2.983146 2.917265 2.865674 2.924348 2.931935 2.768269 3.019299 2.749660 2.969119 2.828438 2.746310 2.775763 2.922185 2.664418 2.997665 2.978806 2.783848 3.148288 3.170008 3.045641 3.380671 3.389575 5.116913 5.090071 5.062269 5.255000 16.519219 16.554337 16.540432 34.777389 57.396870 57.391741 57.410139 57.400373 57.401547 57.400234 57.390283 57.377096 80.074198 80.073714 105.846009 105.846242 105.844809 105.847098 561.767770 1.178751443101D+03 PT2489.200S 2017-11-17T19:34:58.000+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 29 30 Cl 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 H -0.014033 -0.287873 -0.296236 -0.267032 -0.268541 -0.590952 -0.593846 0.389807 -0.409650 -0.420278 -0.377612 -0.761774 -0.732728 0.305517 0.305586 0.232192 0.224770 0.265097 0.225292 0.267940 0.243294 0.300370 0.279525 0.226412 0.216462 0.238780 0.322346 0.327568 0.321833 0.327761 0.00000 -14.02655 -14.02538 -10.04945 -10.04792 -9.95670 -9.95641 -9.94872 -9.93674 -9.90001 -9.88823 -9.16591 -6.99150 -6.97822 -6.97787 -1.00573 -1.00123 -0.92721 -0.92294 -0.83967 -0.83751 -0.78588 -0.73529 -0.67472 -0.65103 -0.62235 -0.58496 -0.54840 -0.53832 -0.50874 -0.50436 -0.48607 -0.46961 -0.46042 -0.45159 -0.42938 -0.41171 -0.39657 -0.39190 -0.38774 -0.38190 -0.36935 -0.36129 -0.35821 -0.35411 -0.33429 -0.31693 -0.31189 -0.29947 -0.29642 -0.28610 -0.25776 -0.25151 -0.24627 -0.24296 -0.23672 -0.23440 -0.23087 -0.22823 -0.03439 -0.00708 -0.00152 0.03525 0.04913 0.07418 0.08317 0.08605 0.09946 0.10351 0.10721 0.11488 0.12209 0.13252 0.14210 0.14493 0.14560 0.15024 0.16002 0.16814 0.17539 0.18232 0.19023 0.20442 0.20899 0.21612 0.23070 0.23239 0.24237 0.25768 0.26811 0.27069 0.28997 0.29790 0.30828 0.31774 0.33043 0.34079 0.36352 0.36852 0.37462 0.37765 0.38693 0.39567 0.40356 0.41620 0.43902 0.45473 0.45892 0.46232 0.48475 0.48974 0.49499 0.51115 0.52222 0.52845 0.54936 0.56024 0.59325 0.60041 0.61241 0.61772 0.65175 0.70733 0.72512 0.72859 0.75328 0.77872 0.78648 0.80676 0.81066 0.81822 0.83805 0.85390 0.87284 0.88439 0.89589 0.91763 0.92604 0.93540 0.95129 0.98573 0.99405 1.01456 1.02707 1.05846 1.06910 1.08585 1.10123 1.12740 1.13598 1.15065 1.18798 1.20656 1.21053 1.23862 1.25779 1.30133 1.32243 1.38390 1.40723 1.42294 1.68471 1.68734 1.75198 1.75887 5.91792 5.92055 5.94189 8.70943 22.34879 22.37956 22.43999 22.58858 22.59260 22.61027 22.65776 22.66832 31.44311 31.45209 41.51552 41.51841 41.53741 41.55508 217.58651 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|30 H 1S|2S 0.74383 1.22404 0.97404 1.01198 1.08091 0.92931 1.79397 1.79355 1.79995 0.22850 0.22852 0.22796 0.80604 0.80088 0.88255 0.81253 0.80683 0.92834 1.13236 0.85937 0.94463 0.89904 1.24629 0.99469 1.18466 0.44640 0.19488 0.40855 1.13235 0.85939 0.94334 0.89835 1.25464 0.98903 1.18436 0.45460 0.18930 0.41304 1.13251 0.85920 0.97224 0.85438 1.09156 1.23473 1.05934 0.38916 0.41895 0.28023 1.13251 0.85920 0.97186 0.85479 1.08782 1.23831 1.06001 0.38105 0.42059 0.28764 1.15906 0.83136 0.82417 0.71091 1.16074 0.99379 1.00334 0.47579 0.21147 0.23245 1.15906 0.83137 0.82375 0.71025 1.15087 0.99064 1.01676 0.46142 0.20825 0.25371 1.17439 0.81398 0.72988 0.47352 0.85166 0.86328 0.85927 -0.02974 -0.04938 -0.03278 1.17428 0.81422 0.72067 0.64283 0.89978 0.88356 0.87641 0.11959 0.10073 0.15146 1.17439 0.81408 0.73826 0.67672 0.88985 0.85951 0.83868 0.15867 0.11571 0.10797 1.17441 0.81405 0.74069 0.66791 0.90377 0.84626 0.83674 0.16557 0.08436 0.10275 1.17446 0.81401 0.72574 0.83869 0.84652 0.83886 0.89678 0.19756 0.19229 0.17029 1.17423 0.81436 0.72229 0.70188 0.89999 0.89300 0.91618 0.19642 0.18540 0.22846 1.17457 0.81434 0.80544 0.12621 0.79257 0.80234 0.85511 0.12504 0.11003 0.06974 1.17457 0.81435 0.80505 0.12616 0.79652 0.80391 0.85009 0.12036 0.11114 0.07451 0.51202 0.26080 0.51144 0.26917 0.50478 0.23080 0.51564 0.26432 0.50529 0.23085 0.51230 0.25239 0.50875 0.19630 0.51191 0.21615 0.51013 0.26579 0.51272 0.26789 0.51145 0.25302 0.48762 0.17742 0.48781 0.17177 0.48785 0.17810 0.48794 0.17193 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 30 Cl 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 H -0.073711 -0.310874 -0.318388 -0.292293 -0.293795 -0.603084 -0.606085 0.345926 -0.383533 -0.373845 -0.336512 -0.695204 -0.732203 0.324616 0.323343 0.227178 0.219388 0.264418 0.220048 0.263866 0.235309 0.294950 0.271939 0.224081 0.219387 0.235529 0.334959 0.340419 0.334047 0.340124 0.00000 -5.40149381e-01 -3.40005339e-01 9.15938277e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3729 -0.8642 0.2328 1.6389 -92.7560 -94.7136 -92.9646 -6.5193 10.7935 -0.1083 0.7221 -1.2356 0.5134 -6.5193 10.7935 -0.1083 -31.3674 -144.2398 -4.6894 -28.0206 -62.6969 -5.3803 -8.7347 -16.7970 -5.1926 -41.0806 -1580.0896 -2902.3616 -461.2200 -147.2130 -38.6295 -197.0626 -38.6480 -42.0962 -9.1178 -681.4076 -295.4706 -583.6931 -12.0801 60.2558 -49.7551 0 -1183.3887523 5.95E-9 1.953E-5 0.5368679,-0.9186044,0.3817365,-4.846928,8.0247307,-0.0805493 C01 [X(C8H15Cl1N2O4)] -0.5401494 -0.3400053 0.0915938 @ -0.000007267 -0.000018988 0.000013125 0.000000070 0.000010450 0.000003224 -0.000010579 0.000017716 0.000010092 -0.000005978 0.000035712 -0.000025411 0.000004394 0.000025355 0.000032153 0.000020424 0.000009639 0.000009914 -0.000028018 0.000004921 0.000017668 -0.000014667 0.000005477 -0.000005618 0.000011664 0.000002418 -0.000002047 0.000010274 -0.000011796 -0.000010723 0.000009690 0.000000788 0.000000260 0.000058249 0.000060387 -0.000020160 -0.000012700 0.000007184 -0.000008224 -0.000044127 -0.000070298 0.000022371 0.000021634 -0.000079707 -0.000032042 -0.000003945 -0.000004690 -0.000003762 -0.000008172 -0.000012414 -0.000006395 -0.000004454 0.000001612 -0.000004250 0.000002522 -0.000009714 -0.000003470 -0.000004388 0.000002055 0.000015497 0.000007614 -0.000007795 0.000009038 -0.000015850 0.000001409 -0.000010093 0.000000823 -0.000016006 -0.000005212 0.000012121 0.000000985 0.000003656 0.000009811 0.000008069 -0.000016835 -0.000002806 -0.000001076 -0.000014842 -0.000004865 0.000000084 0.000022201 0.000003524 0.000020898 0.000008344 0.000003661 0.000003506 -0.000007073 -0.000008660 0.000013818 0.000008615 223.54959999999988 AuxInfo=1/0/N:13,9,12,10,11,14,15,8,1,6,7,4,5,2,3/E:(4,5)(6,7)(10,11)(12,13)(14,15)/CRV:6.3,7.3,12.1,13.1/rA:30ClOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s1s8;s9;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000212990 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H15ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.54959999999988 0 1 AuxInfo=1/0/N:13,9,12,10,11,14,15,8,1,6,7,4,5,2,3/E:(4,5)(6,7)(10,11)(12,13)(14,15)/CRV:6.3,7.3,12.1,13.1/rA:30ClOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s1s8;s9;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20463.inp" -scrdir="/scratch/" chk=000212990-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212990 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 35 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 1 34.9688527 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 1.0078250 3 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 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 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| 0.000201 0.000067 0.036340 0.012118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.732386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.1767045769 188 432 188 63 63 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 30 30 30 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 0 223.54959999999988 AuxInfo=1/0/N:13,9,12,10,11,14,15,8,1,6,7,4,5,2,3/E:(4,5)(6,7)(10,11)(12,13)(14,15)/CRV:6.3,7.3,12.1,13.1/rA:30ClOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s1s8;s9;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337197 0.000000 3.913129 3.429666 0.000000 6.621700 2.368411 3.648681 0.000000 6.006235 3.594518 2.367434 3.454558 0.000000 7.443952 2.271712 4.695275 2.347731 3.614510 0.000000 6.010315 4.723422 2.271772 3.722445 2.346506 5.080149 0.000000 2.864464 2.475147 2.481917 4.043397 4.020944 4.609346 4.628055 0.000000 3.231035 2.976116 3.825984 5.097222 4.924525 5.027149 5.990338 1.560508 0.000000 4.206285 1.477827 2.921106 2.793452 4.041585 3.634024 4.539953 1.555807 2.570695 0.000000 3.321074 2.921837 1.482496 4.089459 2.801046 4.517467 3.640546 1.547042 2.500687 2.540827 0.000000 1.896366 3.779495 2.942148 4.885666 5.046143 5.932832 4.997652 1.542955 2.590496 2.457145 2.538932 0.000000 3.678849 3.765102 5.099726 5.878662 6.342713 5.872977 7.239264 2.628265 1.543379 3.199211 3.926722 3.085487 0.000000 6.410022 1.418577 3.706486 1.255472 3.274991 1.372950 4.269634 3.611440 4.346365 2.455794 3.690195 4.770818 5.169775 0.000000 5.304631 3.697878 1.415554 3.332650 1.255997 4.226614 1.373846 3.608911 4.818074 3.677894 2.460854 4.303155 6.163225 3.481970 0.000000 4.267453 2.548112 4.079205 4.842690 4.618056 4.296749 6.057446 2.164655 1.106386 2.739778 2.729769 3.512661 2.177887 3.882534 4.786539 0.000000 2.862667 3.912878 4.038517 5.944743 5.176058 5.831691 6.263834 2.176880 1.106960 3.509259 2.629138 2.910327 2.169315 5.213781 5.075468 1.780430 0.000000 4.508086 2.108019 2.600421 2.274707 3.855398 3.815617 3.822818 2.213540 3.540541 1.104723 2.820138 2.677013 4.197307 2.466950 3.249055 3.763594 4.361230 0.000000 4.487381 2.087782 3.955774 3.400739 5.128091 4.182063 5.549374 2.205547 2.806468 1.104534 3.508422 2.739940 2.855305 3.082681 4.765050 3.061395 3.845203 1.803867 0.000000 4.302868 2.606036 2.114258 3.915809 2.286035 3.803278 3.830885 2.196965 2.718816 2.821771 1.103339 3.504806 4.216409 3.271120 2.478905 2.483912 2.909768 3.222239 3.811517 0.000000 2.851220 3.957213 2.088901 5.177389 3.443019 5.532604 4.179459 2.186323 2.769701 3.501709 1.103827 2.773624 4.179376 4.780254 3.097154 3.162784 2.435597 3.802330 4.359020 1.810709 0.000000 2.420607 4.103939 2.531119 4.661062 4.820644 6.066277 4.290345 2.196153 3.541878 2.765304 2.725660 1.099989 4.150406 4.813392 3.864239 4.343126 3.839701 2.525422 3.204690 3.755921 3.012958 0.000000 2.420693 4.089078 3.928791 5.231848 5.949619 6.315248 5.869218 2.211885 2.909863 2.689389 3.514582 1.100435 2.826965 5.131564 5.230947 3.860164 3.390901 2.979370 2.508608 4.373903 3.810598 1.813037 0.000000 4.410124 4.472710 5.976877 6.721603 7.013806 6.392413 8.129373 3.565633 2.181451 4.163813 4.680140 4.113323 1.104922 5.882812 6.974428 2.494485 2.498283 5.210488 3.827608 4.812984 4.820256 5.194562 3.885143 0.000000 4.429064 3.421915 5.348676 5.428671 6.488869 5.469271 7.323993 2.919835 2.211825 2.913660 4.341630 3.415948 1.105291 4.752461 6.313863 2.559476 3.107724 3.901824 2.254069 4.561256 4.824425 4.367537 2.959277 1.778287 0.000000 3.097145 4.540498 5.318920 6.446458 6.892404 6.747939 7.499112 2.935334 2.205590 3.665114 4.273695 2.809674 1.104716 5.901041 6.535237 3.108588 2.526552 4.501421 3.269048 4.797538 4.369616 3.883868 2.348142 1.778620 1.794076 0.000000 7.430881 2.393583 5.011343 3.237592 3.901469 1.017062 5.679300 4.623552 4.727724 3.867218 4.540596 6.067863 5.568326 2.079675 4.650907 3.838672 5.474474 4.298126 4.367879 3.694249 5.463803 6.360247 6.451519 5.930560 5.239175 6.534284 0.000000 8.288142 3.217190 5.236737 2.606389 3.850940 1.015958 5.193239 5.491478 6.004876 4.486363 5.262752 6.759493 6.879493 2.059292 4.528854 5.283313 6.777033 4.489541 5.053391 4.537162 6.268509 6.779598 7.171509 7.408274 6.460007 7.735324 1.763918 0.000000 5.707760 5.087662 2.396640 4.067888 3.239247 5.734699 1.016867 4.669649 6.140130 4.612354 3.876928 4.719440 7.275109 4.749150 2.082259 6.375576 6.409826 3.775647 5.532393 4.319463 4.344136 3.849250 5.537600 8.234119 7.356622 7.393288 6.364251 5.909853 0.000000 7.016351 5.266435 3.217265 3.961415 2.604890 5.196892 1.015795 5.509052 6.819898 5.284011 4.494498 5.973000 8.085837 4.574151 2.061208 6.774410 7.120791 4.552949 6.283551 4.508115 5.055987 5.277715 6.817497 8.949303 8.117327 8.411747 5.857062 5.111758 1.765177 0.000000 C8H15ClN2O4 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 0 223.54959999999988 AuxInfo=1/0/N:13,9,12,10,11,14,15,8,1,6,7,4,5,2,3/E:(4,5)(6,7)(10,11)(12,13)(14,15)/CRV:6.3,7.3,12.1,13.1/rA:30ClOOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s1s8;s9;s2s4s6;s3s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6921065 0.3670956 0.2758953 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= 7750 NPrTT= 38585 LenC2= 7119 LenP2D= 23367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.13D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1183.01035784011 -1182.86898702779 0.141370812324 -1183.24181239451 -0.372825366723 -1183.29310072538 -0.051288330866 -1183.37708373193 -0.083983006548 -1183.38801272193 -0.010928990003 -1183.38859234854 -0.000579626610 -1183.38864998836 -0.000057639817 -1183.38860712355 0.000042864804 -1183.38860720780 -0.000000084252 -1183.38860752858 -0.000000320775 -1183.38860770130 -0.000000172723 -1183.38860776857 -0.000000067272 -1183.38860777060 -0.000000002030 -1183.38860777073 -0.000000000126 -1183.38860777075 -0.000000000025 -1183.38860777078 -0.000000000026 -1183.38860777 17 1.178752046585e+03 -5.227741606179e+03 1.645424247247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.47D-15 1.08D-09 XBig12= 1.50D+02 3.79D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.47D-15 1.08D-09 XBig12= 4.46D+01 1.68D+00. 90 vectors produced by pass 2 Test12= 8.47D-15 1.08D-09 XBig12= 2.11D-01 4.66D-02. 90 vectors produced by pass 3 Test12= 8.47D-15 1.08D-09 XBig12= 8.74D-05 8.32D-04. 60 vectors produced by pass 4 Test12= 8.47D-15 1.08D-09 XBig12= 1.07D-08 9.69D-06. 4 vectors produced by pass 5 Test12= 8.47D-15 1.08D-09 XBig12= 9.03D-13 7.52D-08. 2 vectors produced by pass 6 Test12= 8.47D-15 1.08D-09 XBig12= 2.43D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 426 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.941 0.887 113.077 1.622 11.899 101.493 226.456 -8.095 177.522 3.454 37.458 195.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1612.300S 2017-11-17T19:41:49.000+01:00 -100.68723 -18.79972 -18.79699 -18.74594 -18.74381 -14.02655 -14.02538 -10.04943 -10.04791 -9.95670 -9.95641 -9.94871 -9.93674 -9.90001 -9.88823 -9.16591 -6.99150 -6.97822 -6.97787 -1.00572 -1.00123 -0.92721 -0.92293 -0.83967 -0.83751 -0.78588 -0.73529 -0.67473 -0.65103 -0.62235 -0.58496 -0.54840 -0.53832 -0.50874 -0.50436 -0.48607 -0.46961 -0.46041 -0.45157 -0.42938 -0.41170 -0.39657 -0.39190 -0.38774 -0.38189 -0.36935 -0.36129 -0.35821 -0.35412 -0.33430 -0.31693 -0.31189 -0.29947 -0.29642 -0.28610 -0.25776 -0.25150 -0.24627 -0.24296 -0.23672 -0.23440 -0.23086 -0.22823 -0.03439 -0.00709 -0.00151 0.03528 0.04913 0.07419 0.08318 0.08606 0.09946 0.10352 0.10722 0.11488 0.12211 0.13254 0.14211 0.14493 0.14560 0.15024 0.16002 0.16816 0.17540 0.18232 0.19024 0.20449 0.20903 0.21612 0.23070 0.23237 0.24236 0.25768 0.26816 0.27075 0.29000 0.29792 0.30836 0.31772 0.33045 0.34081 0.36354 0.36860 0.37466 0.37767 0.38694 0.39575 0.40357 0.41620 0.43903 0.45478 0.45892 0.46231 0.48478 0.48974 0.49500 0.51114 0.52223 0.52844 0.54941 0.56023 0.59326 0.60042 0.61241 0.61773 0.65175 0.70734 0.72517 0.72859 0.75329 0.77874 0.78647 0.80679 0.81068 0.81823 0.83808 0.85391 0.87283 0.88439 0.89593 0.91763 0.92604 0.93540 0.95131 0.98576 0.99405 1.01458 1.02708 1.05846 1.06910 1.08586 1.10123 1.12741 1.13598 1.15067 1.18800 1.20657 1.21052 1.23862 1.25780 1.30130 1.32246 1.38391 1.40723 1.42293 1.68474 1.68737 1.75198 1.75893 5.91794 5.92058 5.94189 8.70943 22.34879 22.37957 22.44000 22.58858 22.59260 22.61028 22.65776 22.66832 31.44311 31.45209 41.51554 41.51842 41.53742 41.55508 217.58651 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 30 Cl 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 H -0.073745 -0.311043 -0.318574 -0.292399 -0.293881 -0.603050 -0.606054 0.345676 -0.383530 -0.373629 -0.335876 -0.695151 -0.732242 0.324811 0.323427 0.227183 0.219384 0.264309 0.220046 0.263736 0.235225 0.294950 0.271891 0.224086 0.219384 0.235518 0.334949 0.340418 0.334051 0.340128 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 O O O O N N C C C C C C C C -0.073745 -0.311043 -0.318574 -0.292399 -0.293881 0.072317 0.068125 0.345676 0.063037 0.110726 0.163086 -0.128310 -0.053252 0.324811 0.323427 0.00000 4.33122036e-01 -4.42560946e-01 1.79543432e-01 1.49941409e+02 8.87109842e-01 1.13077499e+02 1.62196497e+00 1.18986809e+01 1.01492654e+02 -20.6542 -10.9820 -2.4063 -0.0017 -0.0010 0.0010 38.2838 41.6890 49.9732 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0945 41.6350 49.4042 54.1035 71.6291 77.7393 82.6839 108.2029 147.5322 174.8315 196.1805 232.4725 242.4530 263.0370 273.4797 301.2098 325.0186 342.0965 462.5361 478.8064 494.4059 498.6809 508.7675 512.3583 520.6510 543.9114 608.5514 613.3199 680.6286 693.5376 702.5329 757.7885 774.9774 806.0112 820.4826 863.6823 896.1905 937.0663 996.0103 1003.4494 1017.0058 1040.7114 1058.1464 1062.7474 1064.2962 1103.1380 1158.9810 1201.3194 1219.5510 1249.9432 1265.6273 1277.0905 1296.0520 1313.6744 1324.0021 1353.5190 1367.6570 1382.1604 1391.9946 1439.2417 1458.3760 1468.3777 1475.1708 1483.0079 1490.3167 1591.4316 1592.3851 1690.4193 1698.9365 2981.0046 2994.2690 3012.9203 3024.0478 3045.2728 3055.8844 3074.3915 3077.5815 3080.3553 3097.1640 3137.2667 3558.5491 3560.1781 3713.9780 3716.3439 7.3847 5.5202 4.6715 8.8424 4.9436 3.9323 5.1991 2.3718 4.5237 2.6232 3.3318 2.4059 4.0668 4.8371 2.5107 2.9215 3.0841 2.0361 2.8920 2.2946 1.1639 1.1715 1.1771 1.2438 2.5858 2.6841 5.7043 5.8497 5.7465 11.1490 11.1155 3.1911 1.2560 4.0878 4.5631 2.0592 2.0478 1.7534 3.0232 3.8706 3.2566 1.6643 2.4673 2.0081 2.0494 1.6017 1.9426 1.3187 4.3978 1.1248 1.2731 1.2593 2.0932 2.5005 1.3783 1.5631 1.4410 1.5389 1.2228 1.0940 1.0804 1.0702 1.0697 1.0580 1.0570 1.2012 1.2108 7.2774 7.5069 1.0362 1.0599 1.0562 1.0571 1.1002 1.0571 1.1011 1.1035 1.1020 1.1072 1.1105 1.0448 1.0448 1.1053 1.1055 0.0063 0.0056 0.0067 0.0153 0.0149 0.0140 0.0209 0.0164 0.0580 0.0472 0.0756 0.0766 0.1408 0.1972 0.1106 0.1562 0.1920 0.1404 0.3645 0.3099 0.1676 0.1716 0.1795 0.1924 0.4130 0.4678 1.2446 1.2965 1.5685 3.1596 3.2323 1.0797 0.4445 1.5647 1.8099 0.9050 0.9690 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