Gaussian 09 GINC-KIMIK2033 CBGUSER 000218084 EM64L-G09RevD.01 29-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 322.2351999999998 0 1 AuxInfo=1/0/N:15,19,18,20,16,22,12,14,17,13,21,11,23,10,6,7,8,9,5,3,4,2,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:36SOO1O1O1N2N2NNNC3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;;s1;s6s11;s1s6;s7s11;s12;s13;s2;s16s17;s14;s17;s2s9;s20s21;s5s8s10;s15;s15;s15;s16;s18;s19;s19;s19;s20;s22;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28355.inp" -scrdir="/scratch/" chk=000218084.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 000218084 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 32 16 16 16 16 14 14 14 14 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 2 2 2 0 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 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 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 19 19 19 20 20 21 22 11 13 17 21 9 9 23 12 13 8 14 23 34 21 23 35 36 12 14 15 16 19 24 25 26 18 27 18 20 28 29 30 31 22 32 22 33 1.7412 1.7739 1.402 1.4043 1.2205 1.216 1.21 1.4149 1.3195 1.3737 1.3111 1.4419 1.03 1.4538 1.4206 1.0088 1.0163 1.385 1.4546 1.4758 1.4496 1.5003 1.0993 1.1052 1.1072 1.3462 1.0992 1.4451 1.386 1.1022 1.1017 1.102 1.0975 1.4278 1.076 1.3808 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 11 17 12 8 7 7 23 3 3 4 23 23 35 1 1 12 6 6 11 1 1 6 7 7 11 12 12 12 24 24 25 13 13 18 2 2 18 16 16 17 14 14 14 29 29 30 17 17 22 2 2 9 20 20 21 5 5 8 1 2 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 21 13 14 23 34 34 4 21 21 35 36 36 12 14 14 11 15 15 6 16 16 11 19 19 24 25 26 25 26 26 18 27 27 18 20 20 17 28 28 29 30 31 30 31 31 22 32 32 9 22 22 21 33 33 8 10 10 90.4326 104.732 112.7413 121.9146 114.5562 120.2744 118.6836 125.9825 116.1873 117.8302 120.504 114.8772 112.9891 109.9803 119.8185 130.1984 114.286 118.3579 127.3561 112.5584 119.631 127.8106 115.7181 127.0279 117.2524 112.9763 111.6594 110.9638 108.2802 107.9941 104.5505 122.2246 116.4909 121.2845 116.0795 110.5075 133.413 123.605 121.3896 115.0054 111.1131 111.6717 113.4741 107.4189 106.8014 105.99 107.2252 127.0537 125.7211 114.7955 111.3812 133.8233 106.1541 126.8229 127.023 125.9897 121.7322 112.2691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 11 11 21 21 17 17 13 13 12 12 14 14 8 8 7 7 34 34 3 3 4 4 35 35 36 36 1 1 14 14 1 1 12 12 6 6 6 11 11 11 1 1 6 6 7 7 7 11 11 11 13 13 27 27 2 2 20 20 2 2 18 18 17 17 32 32 2 2 9 9 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 11 11 13 13 17 17 21 21 12 12 13 13 8 8 14 14 23 23 23 23 21 21 21 21 23 23 23 23 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 12 14 6 16 18 20 9 22 11 15 1 16 23 34 11 19 5 10 5 10 2 22 2 22 5 8 5 8 6 15 6 15 7 19 7 19 24 25 26 24 25 26 18 27 18 27 29 30 31 29 30 31 17 28 17 28 16 28 16 28 22 32 22 32 21 33 21 33 20 33 20 33 -0.3133 -179.7558 0.1437 -179.8622 179.9974 0.0013 -179.9927 0.0013 -0.3224 179.5923 0.0676 -179.9259 -163.8483 -12.4755 -176.4815 3.0628 0.4761 179.3914 -151.3826 27.5327 -179.9957 0.0121 0.0087 -179.9836 -152.5973 28.4346 -11.9875 169.0444 0.4204 -179.4851 179.7872 -0.1183 165.2246 -14.3662 -14.0895 166.3197 5.9702 128.3109 -115.4808 -174.1277 -51.787 64.4213 -179.2491 0.7307 0.744 -179.2762 -106.7587 133.3243 13.6059 72.7795 -47.1375 -166.8559 179.9972 0.0 0.0183 -179.9788 0.3161 -179.6866 -179.6889 0.3084 -0.0033 -179.9953 -179.9985 0.0095 0.0039 -179.9949 179.9961 -0.0028 -0.0033 179.9956 179.9892 -0.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 216 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 36 36 36 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= 14196 NPrTT= 72911 LenC2= 10390 LenP2D= 32219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.20D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00117 0.00566 0.00980 0.01258 0.01295 0.01343 0.01431 0.01487 0.01493 0.01517 0.01575 0.01636 0.01660 0.01750 0.01790 0.01805 0.01850 0.01958 0.02071 0.02093 0.02124 0.02136 0.02162 0.02799 0.02845 0.04958 0.05415 0.07059 0.07235 0.07367 0.07486 0.09940 0.13929 0.15365 0.15897 0.15998 0.16000 0.16002 0.16024 0.16033 0.16043 0.16085 0.16138 0.16315 0.16599 0.21985 0.22031 0.22247 0.22756 0.23436 0.23971 0.24902 0.24992 0.25001 0.25018 0.25047 0.25096 0.25282 0.25331 0.25886 0.26206 0.26589 0.27511 0.29717 0.31894 0.32861 0.33036 0.33443 0.33458 0.33575 0.33763 0.33778 0.33930 0.34802 0.36044 0.36337 0.36856 0.36994 0.38278 0.38867 0.39076 0.39769 0.40645 0.41402 0.41703 0.42139 0.42623 0.44369 0.44821 0.45837 0.46222 0.47218 0.48549 0.51131 0.52908 0.56160 0.59945 0.79452 0.82758 0.96325 1.02199 RFO step: Lambda=-1.43611180D-07. 1 2 3 0.00141880 0.00000184 0.00000000 0.00000180 0.00000052 0.00000052 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 R30 R31 R32 R33 R34 R35 R36 R37 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 A54 A55 A56 A57 A58 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 3.42075 3.48419 2.68041 2.64505 2.46243 2.44823 2.37133 2.61703 2.52949 2.59415 2.52119 2.69358 1.94442 2.70056 2.63442 1.92386 1.92200 2.69035 2.75284 2.83996 2.71434 2.87848 2.08077 2.08626 2.08572 2.61343 2.07093 2.70386 2.66428 2.06982 2.09507 2.07829 2.09520 2.69659 2.05619 2.63570 2.05338 1.53092 1.84860 1.99261 2.06635 2.06788 2.12594 2.08935 2.18274 2.02531 2.07513 2.17575 2.03332 2.07411 1.92429 2.10300 2.25590 2.00423 2.07560 2.20335 1.97272 2.09304 2.21742 2.02214 2.14282 2.11823 1.90143 1.94593 1.94665 1.92012 1.92186 1.82714 2.14216 2.05821 2.08282 2.07179 1.89949 2.31190 2.16852 2.07808 2.03659 1.93860 1.96064 1.93861 1.86840 1.88670 1.86710 1.88222 2.18567 2.21530 2.06175 1.93993 2.28151 1.85454 2.24059 2.18806 2.16439 2.15582 1.96298 -0.00044 3.14009 0.00024 3.14041 -3.14088 0.00018 -3.14158 -0.00020 -0.00041 3.14151 0.00004 -3.14001 -3.13838 -0.00182 -3.14008 0.00097 0.00065 -3.14110 -3.13601 0.00542 3.14077 -0.00057 -0.00062 3.14122 -3.13748 0.00427 -0.00015 -3.14159 0.00058 -3.14137 -3.13984 0.00140 3.14131 0.00026 -0.00157 3.14056 -0.01066 2.11176 -2.13573 3.13130 -1.02947 1.00623 -3.14107 -0.00024 -0.00112 3.13971 -1.06701 3.12402 1.03352 2.07400 -0.01815 -2.10865 3.13993 -0.00122 -0.00089 3.14114 -0.00008 3.14108 -3.14100 0.00016 -0.00011 -3.14151 3.14086 -0.00054 -0.00001 3.14137 3.14139 -0.00042 0.00013 -3.14126 3.14148 0.00009 0.00004 0.00002 0.00002 -0.00004 0.00009 0.00007 -0.00013 -0.00001 0.00000 0.00002 0.00013 0.00006 -0.00002 -0.00006 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00010 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00006 0.00003 -0.00003 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00011 0.00005 0.00004 -0.00009 0.00000 0.00000 0.00000 -0.00016 0.00009 0.00006 0.00002 -0.00002 -0.00001 -0.00002 -0.00005 0.00007 -0.00001 -0.00001 0.00002 0.00012 -0.00020 0.00008 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00009 0.00012 -0.00011 0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00007 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00004 0.00006 0.00008 -0.00001 0.00012 0.00009 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00026 0.00029 -0.00003 0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00014 -0.00004 -0.00010 -0.00001 0.00047 0.00051 0.00052 0.00050 0.00054 0.00055 0.00001 0.00000 0.00003 0.00002 0.00082 0.00073 0.00065 0.00072 0.00063 0.00056 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00001 -0.00003 0.00005 0.00004 -0.00006 0.00000 -0.00005 0.00001 0.00010 0.00004 -0.00001 -0.00009 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00007 0.00005 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00005 -0.00003 0.00007 0.00008 -0.00009 -0.00003 0.00012 -0.00002 0.00001 0.00001 -0.00005 0.00001 0.00003 -0.00005 -0.00003 0.00008 0.00003 -0.00004 0.00000 -0.00010 0.00001 0.00009 -0.00001 -0.00003 0.00004 -0.00001 0.00008 -0.00011 0.00021 -0.00021 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00009 -0.00004 -0.00006 0.00002 0.00007 -0.00008 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00005 0.00007 0.00005 -0.00014 -0.00022 0.00014 0.00017 0.00008 0.00005 -0.00010 -0.00007 0.00072 0.00081 -0.00037 0.00007 0.00147 0.00131 0.00138 0.00121 0.00009 0.00005 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-0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00008 -0.00017 0.00008 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00006 -0.00005 -0.00006 0.00005 0.00009 0.00008 -0.00015 -0.00022 0.00014 0.00018 0.00004 0.00004 -0.00009 -0.00008 0.00068 0.00087 -0.00029 0.00006 0.00159 0.00140 0.00140 0.00121 0.00008 0.00003 0.00000 -0.00006 0.00198 0.00217 0.00058 0.00077 0.00003 0.00003 -0.00009 -0.00010 -0.00109 -0.00143 -0.00096 -0.00130 0.00330 0.00365 0.00369 0.00331 0.00366 0.00369 0.00015 0.00017 0.00014 0.00016 -0.00039 -0.00054 -0.00045 -0.00003 -0.00018 -0.00009 0.00007 0.00006 0.00006 0.00005 0.00000 0.00001 0.00010 0.00011 0.00018 0.00008 0.00009 -0.00001 -0.00007 -0.00009 0.00004 0.00001 -0.00007 -0.00005 -0.00002 0.00000 3.42074 3.48443 2.68039 2.64503 2.46248 2.44827 2.37130 2.61702 2.52943 2.59422 2.52131 2.69359 1.94440 2.70048 2.63447 1.92386 1.92197 2.69038 2.75279 2.83999 2.71430 2.87845 2.08077 2.08618 2.08577 2.61346 2.07093 2.70383 2.66429 2.06983 2.09509 2.07823 2.09522 2.69656 2.05618 2.63572 2.05338 1.53095 1.84857 1.99271 2.06633 2.06784 2.12595 2.08938 2.18272 2.02533 2.07514 2.17554 2.03342 2.07421 1.92426 2.10296 2.25597 2.00425 2.07552 2.20342 1.97261 2.09304 2.21754 2.02225 2.14259 2.11835 1.90140 1.94603 1.94654 1.92037 1.92163 1.82717 2.14215 2.05824 2.08280 2.07181 1.89952 2.31185 2.16853 2.07808 2.03657 1.93860 1.96072 1.93844 1.86847 1.88675 1.86708 1.88220 2.18568 2.21531 2.06175 1.93995 2.28148 1.85454 2.24056 2.18809 2.16438 2.15588 1.96292 -0.00050 3.14014 0.00032 3.14048 -3.14103 -0.00004 -3.14144 -0.00001 -0.00037 3.14155 -0.00005 -3.14008 -3.13770 -0.00095 -3.14037 0.00103 0.00224 -3.13970 -3.13462 0.00662 3.14084 -0.00055 -0.00063 3.14117 -3.13550 0.00644 0.00042 -3.14082 0.00060 -3.14134 -3.13993 0.00131 3.14022 -0.00118 -0.00253 3.13926 -0.00736 2.11541 -2.13204 3.13460 -1.02581 1.00992 -3.14092 -0.00007 -0.00098 3.13987 -1.06740 3.12348 1.03307 2.07398 -0.01833 -2.10874 3.14001 -0.00116 -0.00083 3.14119 -0.00008 3.14109 -3.14090 0.00027 0.00007 -3.14143 3.14095 -0.00055 -0.00008 3.14128 3.14143 -0.00040 0.00006 -3.14131 3.14146 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000024 0.008764 0.001419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.818564e-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 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 19 19 19 20 20 21 22 11 13 17 21 9 9 23 12 13 8 14 23 34 21 23 35 36 12 14 15 16 19 24 25 26 18 27 18 20 28 29 30 31 22 32 22 33 1.8102 1.8438 1.4184 1.3997 1.3031 1.2955 1.2549 1.3849 1.3386 1.3728 1.3342 1.4254 1.0289 1.4291 1.3941 1.0181 1.0171 1.4237 1.4567 1.5028 1.4364 1.5232 1.1011 1.104 1.1037 1.383 1.0959 1.4308 1.4099 1.0953 1.1087 1.0998 1.1087 1.427 1.0881 1.3948 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 11 17 12 8 7 7 23 3 3 4 23 23 35 1 1 12 6 6 11 1 1 6 7 7 11 12 12 12 24 24 25 13 13 18 2 2 18 16 16 17 14 14 14 29 29 30 17 17 22 2 2 9 20 20 21 5 5 8 1 2 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 21 13 14 23 34 34 4 21 21 35 36 36 12 14 14 11 15 15 6 16 16 11 19 19 24 25 26 25 26 26 18 27 27 18 20 20 17 28 28 29 30 31 30 31 31 22 32 32 9 22 22 21 33 33 8 10 10 87.7155 105.9169 114.1683 118.393 118.4809 121.8074 119.7111 125.062 116.0419 118.8961 124.6613 116.5005 118.8378 110.2536 120.4931 129.2533 114.8341 118.9234 126.2425 113.0286 119.9224 127.049 115.8602 122.7744 121.3654 108.9439 111.4939 111.5348 110.0148 110.1146 104.6874 122.7365 117.9265 119.337 118.705 108.8329 132.462 124.2469 119.0651 116.6879 111.0735 112.3361 111.0743 107.0512 108.1002 106.977 107.8431 125.2297 126.9271 118.1295 111.1496 130.7208 106.2574 128.3761 125.3665 124.0101 123.5196 112.4703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 11 11 21 21 17 17 13 13 12 12 14 14 8 8 7 7 34 34 3 3 4 4 35 35 36 36 1 1 14 14 1 1 12 12 6 6 6 11 11 11 1 1 6 6 7 7 7 11 11 11 13 13 27 27 2 2 20 20 2 2 18 18 17 17 32 32 2 2 9 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 11 11 13 13 17 17 21 21 12 12 13 13 8 8 14 14 23 23 23 23 21 21 21 21 23 23 23 23 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 12 14 6 16 18 20 9 22 11 15 1 16 23 34 11 19 5 10 5 10 2 22 2 22 5 8 5 8 6 15 6 15 7 19 7 19 24 25 26 24 25 26 18 27 18 27 29 30 31 29 30 31 17 28 17 28 16 28 16 28 22 32 22 32 21 33 21 33 20 33 20 -0.0252 179.914 0.0137 179.9321 -179.9594 0.0105 -179.9993 -0.0112 -0.0232 179.9953 0.0023 -179.9091 -179.816 -0.1044 -179.9133 0.0553 0.0375 -179.9717 -179.6803 0.3105 179.9526 -0.0327 -0.0358 179.9789 -179.7643 0.2448 -0.0088 -179.9997 0.033 -179.9872 -179.8993 0.0805 179.9837 0.0146 -0.09 179.9409 -0.6108 120.9948 -122.3681 179.4102 -58.9842 57.6528 -179.9701 -0.0135 -0.0642 179.8924 -61.1352 178.9933 59.2162 118.8317 -1.0397 -120.8168 179.905 -0.0697 -0.051 179.9743 -0.0049 179.9704 -179.9663 0.009 -0.0062 -179.9953 179.958 -0.0311 -0.0006 179.9872 179.9882 -0.0239 0.0074 -179.9809 179.9936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 322.2351999999998 AuxInfo=1/0/N:15,19,18,20,16,22,12,14,17,13,21,11,23,10,6,7,8,9,5,3,4,2,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:36SOO1O1O1N2N2NNNC3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;;s1;s6s11;s1s6;s7s11;s12;s13;s2;s16s17;s14;s17;s2s9;s20s21;s5s8s10;s15;s15;s15;s16;s18;s19;s19;s19;s20;s22;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342436 0.000000 8.631426 3.504314 0.000000 6.900540 2.618053 2.170739 0.000000 6.543008 11.284899 14.775769 13.298232 0.000000 2.585325 5.188367 8.690740 7.471849 6.193775 0.000000 3.934121 9.009678 12.434757 10.806499 2.737237 4.313844 0.000000 5.096884 10.300415 13.687694 11.988109 2.365113 5.687307 1.373692 0.000000 7.417680 2.407894 1.220460 1.216006 13.613320 7.579725 11.239549 12.482796 0.000000 7.467999 12.625911 16.040083 14.362438 2.300129 7.820080 3.617012 2.376914 14.839794 0.000000 1.741224 6.684728 10.107645 8.507979 4.829544 2.352067 2.343132 3.639907 8.913734 5.952432 0.000000 2.568723 6.476836 9.977340 8.614066 4.824075 1.414876 2.932997 4.304637 8.833139 6.408490 1.385047 0.000000 1.773921 4.259270 7.740014 6.337174 7.038806 1.319535 4.788877 6.117910 6.577767 8.401551 2.495054 2.277387 0.000000 2.768882 8.020838 11.380617 9.668315 4.021612 3.769269 1.311139 2.347431 10.171765 4.709435 1.454625 2.575856 3.918784 0.000000 4.020168 7.666734 11.165791 9.937613 3.932140 2.482647 2.944990 4.167312 10.061716 5.879534 2.564561 1.475824 3.636506 3.219993 0.000000 2.791253 2.809926 6.297143 4.984539 8.480391 2.487573 6.222468 7.536068 5.146130 9.838637 3.908508 3.687060 1.449647 5.293738 4.957162 0.000000 5.246655 1.402015 4.495712 3.991149 10.614059 4.423092 8.556639 9.900295 3.574741 12.150899 6.292304 5.808826 3.798069 7.713071 6.825935 2.460497 0.000000 4.056567 2.415632 5.832045 4.971344 9.169566 2.978048 7.148176 8.502326 4.806857 10.728933 4.918217 4.367427 2.448490 6.358606 5.391540 1.346229 1.445087 0.000000 3.033505 8.329958 11.501012 9.619733 5.057434 4.826434 2.517779 2.941687 10.280915 5.144606 2.523001 3.854209 4.611984 1.500307 4.678135 5.806585 8.264304 7.025450 0.000000 6.585681 2.290891 4.281386 4.469879 11.622216 5.473649 9.724086 11.084464 3.689519 13.279890 7.517281 6.887124 5.046492 8.959008 7.743357 3.795423 1.386006 2.600439 9.589250 0.000000 6.744880 1.404265 2.273585 2.289748 12.633953 6.487329 10.400118 11.697571 1.453827 14.016522 8.079349 7.815756 5.633517 9.423575 8.946033 4.185628 2.222370 3.576002 9.724106 2.245476 0.000000 7.413816 2.300530 2.950210 3.627376 12.856790 6.668855 10.819572 12.159804 2.607747 14.414529 8.547526 8.065106 6.052627 9.957414 9.027002 4.670645 2.265286 3.698066 10.434695 1.427761 1.380815 0.000000 6.298706 11.336109 14.783177 13.175149 1.210034 6.437958 2.369044 1.441886 13.593738 1.420629 4.691048 5.026962 7.088217 3.587539 4.459222 8.533970 10.803028 9.371859 4.341396 11.905005 12.716885 13.065389 0.000000 4.685812 7.559154 11.010838 9.975003 4.689095 2.590111 4.036484 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4.998915 7.905936 10.341007 8.983226 2.441870 11.578526 12.114822 12.623910 2.131722 6.091121 4.666185 4.646075 8.213836 8.917922 2.293324 3.531828 2.262299 11.785271 13.692184 0.000000 7.557454 12.941638 16.444539 14.702853 3.264270 8.236399 3.932818 2.563164 15.166756 1.018061 6.160442 6.870377 8.691040 4.767696 6.549080 10.095845 12.488170 11.099436 4.695934 13.674428 14.335020 14.779884 2.143413 7.561779 6.055409 6.032667 10.464858 10.926379 4.363256 5.762062 4.333968 13.795923 15.835598 2.287246 0.000000 8.423316 13.588774 17.154569 15.569336 2.544493 8.573530 4.443429 3.268968 15.908199 1.017077 6.808635 7.191084 9.263647 5.585024 6.505101 10.698930 12.967742 11.544391 5.924578 14.046991 14.957051 15.250953 2.059909 7.378709 5.932332 5.913311 11.220227 11.208234 5.693104 7.023575 5.662665 14.033471 16.272397 3.513784 1.752071 0.000000 0.8863042 0.0625099 0.0584344 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 72911 LenC2= 10288 LenP2D= 31912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.17D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1473.69102380160 -1473.73571636978 -0.044692568182 -1467.25284301792 6.482873351859 -1473.79887785076 -6.546034832837 -1474.17741795333 -0.378540102575 -1474.00256288538 0.174855067952 -1474.28124293566 -0.278680050281 -1474.29644655642 -0.015203620756 -1474.31863214303 -0.022185586617 -1474.32288368878 -0.004251545747 -1474.32311597804 -0.000232289262 -1474.32315846908 -0.000042491041 -1474.32316304471 -0.000004575630 -1474.32313839963 0.000024645083 -1474.32312117220 0.000017227429 -1474.32314090914 -0.000019736936 -1474.32314166574 -0.000000756600 -1474.32314164611 0.000000019630 -1474.32314174981 -0.000000103699 -1474.32314175735 -0.000000007549 -1474.32314175792 -0.000000000561 -1474.32314175807 -0.000000000152 -1474.32314175810 -0.000000000028 -1474.32314176 23 1.469804304723e+03 -7.173316021055e+03 2.373002304261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78483562e+00 -3.88530621e-01 2.31376426e-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 31 32 33 34 35 36 16 8 8 8 8 7 7 7 7 7 6 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 0.015898232 -0.046097963 0.006787382 0.010913785 0.001701283 0.000050781 0.101369581 0.017287170 0.000056944 -0.049523483 -0.089246046 0.011526437 0.015333020 0.058620880 -0.015464989 -0.019857642 0.017062637 -0.003048252 -0.006103438 0.011941378 0.005862419 -0.002771598 0.003749615 -0.011994442 -0.043864707 0.068020323 -0.010823752 0.010308658 0.003140026 0.004060208 -0.016653237 -0.002223386 -0.000652663 0.026937397 0.024749036 -0.003005873 0.016854141 0.000495542 0.000282092 0.006685066 -0.000663394 -0.001723078 -0.017603696 0.011575220 -0.000549397 -0.024564309 -0.022017989 0.002675149 -0.027810535 -0.005080690 -0.000029534 0.024956653 0.031454703 -0.004035513 -0.003133736 -0.011535554 0.000289142 0.008819800 0.002198087 -0.000131628 -0.006034647 -0.009276993 0.001210579 0.003519801 0.001957739 -0.000194529 -0.024938320 -0.058441987 0.016806256 0.005727013 -0.001966870 -0.000078244 -0.001053097 -0.000599102 0.001141382 -0.000374390 -0.000832442 -0.001668417 0.001283930 0.002997567 -0.000368877 -0.001680375 -0.005493248 0.000813229 0.001633708 -0.001754694 0.002474373 0.001921341 0.001057976 -0.000432177 -0.005201786 -0.001733146 -0.000379215 -0.003115863 0.007783464 -0.001184938 0.005686609 0.000344948 0.000102445 -0.003960387 -0.001102510 0.002877624 0.001622226 -0.013178445 0.004776470 -0.001225713 0.005106866 -0.006027393 0.101369581 0.020771891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1474.35614246149 -1474.35616760488 -0.000025143390 -1474.35616708293 0.000000521952 -1474.35616770785 -0.000000624918 -1474.35616774206 -0.000000034213 -1474.35616775649 -0.000000014422 -1474.35616775961 -0.000000003123 -1474.35616776036 -0.000000000755 -1474.35616776038 -0.000000000019 -1474.35616776044 -0.000000000055 -1474.35616776 10 1.468590838880e+03 -7.121908123107e+03 2.348074148858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.136921 -18.861351 -18.789512 -18.787449 -18.746621 -14.206676 -14.083411 -14.056154 -14.040946 -14.019753 -10.049298 -10.021577 -10.001664 -9.983969 -9.978610 -9.963232 -9.962361 -9.951278 -9.943313 -9.943180 -9.940704 -9.932703 -9.886461 -7.738499 -5.759937 -5.755904 -5.750348 -1.100620 -1.052402 -0.989535 -0.941083 -0.940846 -0.904273 -0.854694 -0.800945 -0.779475 -0.773446 -0.747633 -0.744646 -0.708067 -0.694190 -0.661036 -0.633839 -0.607243 -0.580222 -0.571066 -0.565269 -0.550301 -0.528960 -0.525297 -0.512734 -0.492291 -0.476162 -0.471610 -0.460867 -0.453808 -0.434178 -0.432626 -0.431766 -0.415439 -0.408833 -0.403602 -0.402487 -0.393983 -0.391772 -0.384027 -0.376208 -0.369228 -0.367794 -0.351272 -0.349085 -0.342735 -0.339325 -0.328018 -0.305530 -0.286544 -0.277837 -0.254589 -0.252755 -0.248900 -0.248067 -0.245490 -0.239024 -0.230499 -0.228953 -0.228791 -0.192149 -0.141807 -0.109136 -0.075383 -0.035224 -0.030601 -0.006817 0.001644 0.001871 0.018121 0.032911 0.041042 0.044707 0.057515 0.077091 0.084298 0.088953 0.096606 0.104830 0.109975 0.111225 0.114836 0.127154 0.128896 0.135370 0.144307 0.146347 0.155383 0.160094 0.168223 0.175931 0.178775 0.193187 0.201443 0.210510 0.221319 0.223175 0.232236 0.237956 0.240927 0.249680 0.253939 0.254674 0.267909 0.273700 0.276213 0.280925 0.283165 0.289720 0.292981 0.300865 0.307545 0.307981 0.316389 0.323110 0.333323 0.334595 0.345167 0.350533 0.361181 0.369490 0.373636 0.376560 0.380146 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 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 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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 31 32 33 34 35 36 S O O O O N N N N N C 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 0.238439 -0.233866 -0.225883 -0.209704 -0.242592 -0.056896 0.033725 -0.398138 0.046282 -0.645025 -0.380690 0.295825 -0.211237 0.147288 -0.739572 -0.172348 0.408769 -0.322089 -0.805178 -0.363568 0.268985 -0.307368 0.304823 0.232874 0.252247 0.253122 0.278940 0.285002 0.243394 0.272095 0.240817 0.271693 0.293187 0.290779 0.305209 0.350662 0.00000 -3.74723790e+00 -5.77641525e-01 8.32145390e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.5245 -1.4682 0.2115 9.6393 -137.1426 -135.2215 -142.7924 66.5524 -8.3971 -1.3836 1.2429 3.1640 -4.4069 66.5524 -8.3971 -1.3836 -843.7178 35.6222 -62.0025 -13.2412 -42.4958 -9.2005 22.9625 3.7857 -21.8296 13.8793 -18172.7314 -1544.2054 -192.7983 2826.0278 -375.9827 206.0326 70.5229 89.4953 78.9496 -3519.7762 -3346.9651 -304.2219 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-0.000001808 -0.000012907 0.000157715 -0.000022565 -0.000001155 -0.000001860 -0.000005006 -0.000004394 -0.000013706 0.000023759 0.000019856 0.000013250 0.000021717 0.000005646 0.000003183 -0.000003053 -0.000002960 0.000003138 0.000001796 0.000003426 -0.000013753 0.000006293 -0.000006043 0.000015290 -0.000002159 0.000017799 0.000007423 -0.000005433 0.000000985 -0.000004575 0.000003151 -0.000008143 0.000004869 0.000000750 0.000028409 0.000014237 0.000027765 0.000013071 0.000012138 -0.000010306 0.000022392 -0.000022264 -0.000007723 322.2351999999998 AuxInfo=1/0/N:15,19,18,20,16,22,12,14,17,13,21,11,23,10,6,7,8,9,5,3,4,2,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:36SOO1O1O1N2N2NNNC3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;;s1;s6s11;s1s6;s7s11;s12;s13;s2;s16s17;s14;s17;s2s9;s20s21;s5s8s10;s15;s15;s15;s16;s18;s19;s19;s19;s20;s22;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000218084 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H13N5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2351999999998 0 1 AuxInfo=1/0/N:15,19,18,20,16,22,12,14,17,13,21,11,23,10,6,7,8,9,5,3,4,2,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:36SOO1O1O1N2N2NNNC3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;;s1;s6s11;s1s6;s7s11;s12;s13;s2;s16s17;s14;s17;s2s9;s20s21;s5s8s10;s15;s15;s15;s16;s18;s19;s19;s19;s20;s22;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15195.inp" -scrdir="/scratch/" chk=000218084-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 000218084 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 32 16 16 16 16 14 14 14 14 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 2 2 2 0 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 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| 0.000173 0.000049 0.039275 0.007908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.599332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1830.8869367142 264 616 264 87 87 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 36 36 36 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 0 0 0 0 0 0 322.2351999999998 AuxInfo=1/0/N:15,19,18,20,16,22,12,14,17,13,21,11,23,10,6,7,8,9,5,3,4,2,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:36SOO1O1O1N2N2NNNC3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;;s1;s6s11;s1s6;s7s11;s12;s13;s2;s16s17;s14;s17;s2s9;s20s21;s5s8s10;s15;s15;s15;s16;s18;s19;s19;s19;s20;s22;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.478854 0.000000 8.904331 3.586920 0.000000 7.162951 2.716872 2.305645 0.000000 6.754525 11.518875 15.105774 13.706460 0.000000 2.668712 5.249900 8.822886 7.664617 6.335765 0.000000 4.045343 9.154397 12.713315 11.143636 2.786867 4.303603 0.000000 5.166758 10.441580 13.977147 12.325893 2.367970 5.674561 1.372764 0.000000 7.617761 2.426428 1.303063 1.295546 13.903305 7.670068 11.464817 12.713573 0.000000 7.509316 12.760916 16.308873 14.669695 2.334561 7.853726 3.612643 2.343950 15.050119 0.000000 1.810185 6.807002 10.353812 8.786318 4.976824 2.366606 2.365902 3.635847 9.100791 5.956268 0.000000 2.662304 6.532137 10.118331 8.820620 4.992941 1.384873 2.941133 4.313841 8.931117 6.469790 1.423670 0.000000 1.843754 4.328458 7.907495 6.535229 7.215981 1.338551 4.839635 6.154955 6.689248 8.451976 2.531822 2.286370 0.000000 2.841661 8.174538 11.682339 10.001658 4.119324 3.775601 1.334156 2.325135 10.410199 4.668273 1.456740 2.602589 3.965455 0.000000 4.136012 7.725110 11.283095 10.147343 4.073537 2.487883 2.900083 4.142528 10.149453 5.950547 2.610593 1.502843 3.675404 3.235002 0.000000 2.846872 2.892125 6.473010 5.183017 8.640080 2.484283 6.270040 7.573352 5.263909 9.880775 3.938959 3.672288 1.436369 5.343110 4.964336 0.000000 5.328615 1.418413 4.562096 4.106210 10.758050 4.423031 8.598375 9.939110 3.598706 12.203192 6.337179 5.787920 3.808877 7.774152 6.806773 2.487368 0.000000 4.154429 2.451259 5.915912 5.114980 9.327321 2.992227 7.193117 8.543164 4.850985 10.790498 4.971547 4.359475 2.474713 6.421870 5.390357 1.382967 1.430820 0.000000 3.178706 8.646771 12.006415 10.124417 5.063526 4.940759 2.510062 2.812453 10.708038 4.920875 2.598502 3.962284 4.775828 1.523227 4.751772 5.995228 8.482422 7.234011 0.000000 6.687504 2.300161 4.268485 4.554335 11.745966 5.477607 9.753031 11.113231 3.667589 13.329028 7.567326 6.862468 5.072792 9.019827 7.706570 3.841626 1.409875 2.599756 9.813597 0.000000 6.877585 1.399701 2.318476 2.347342 12.846415 6.534076 10.530478 11.827659 1.429077 14.140670 8.191851 7.853479 5.693784 9.569100 8.979342 4.260470 2.249443 3.600397 10.042643 2.257422 0.000000 7.533856 2.305048 2.913277 3.686898 13.010799 6.688028 10.890703 12.231823 2.566754 14.493954 8.625651 8.063309 6.094686 10.057052 9.011055 4.732829 2.292796 3.706775 10.708657 1.426973 1.394752 0.000000 6.431009 11.532249 15.101826 13.548051 1.254853 6.524856 2.404655 1.425381 13.860412 1.394075 4.768408 5.140554 7.205619 3.620425 4.558240 8.641411 10.910127 9.488304 4.237470 12.001800 12.898375 13.195074 0.000000 4.753129 7.516179 10.997171 10.072440 4.870961 2.535865 3.997397 5.213004 9.934407 6.904604 3.477829 2.131988 3.864507 4.292079 1.101097 4.952258 6.446782 5.088850 5.794089 7.181914 8.678739 8.547013 5.512057 0.000000 4.576349 8.405979 11.958990 10.784230 3.523766 3.232406 2.680230 3.770879 10.817486 5.419412 2.952161 2.166374 4.327753 3.251827 1.104000 5.637029 7.515758 6.107419 4.731523 8.419314 9.667238 9.715288 4.049716 1.806474 0.000000 4.573855 8.414967 11.968031 10.790244 3.507781 3.240466 2.660038 3.749311 10.825660 5.398874 2.944759 2.166665 4.333401 3.237184 1.103714 5.644821 7.527268 6.118881 4.717364 8.432615 9.676993 9.727322 4.029678 1.807340 1.747824 0.000000 2.937618 2.559085 5.979779 4.397954 9.308705 3.426917 6.779304 8.010433 4.705104 10.349544 4.413718 4.454856 2.176823 5.705195 5.848284 1.095890 2.734574 2.144452 6.091934 4.142768 3.951368 4.729936 9.182011 5.949007 6.474518 6.480130 0.000000 4.536189 3.423648 6.713130 6.130813 8.877075 2.690862 6.993636 8.365146 5.745940 10.523001 4.958419 4.060903 2.703487 6.407809 4.831367 2.141039 2.157470 1.095304 7.414317 2.875222 4.405920 4.205730 9.175466 4.345671 5.567264 5.581316 3.109785 0.000000 3.912290 9.307220 12.629598 10.721388 5.119638 5.627483 2.863452 2.842139 11.332940 4.692929 3.322858 4.616297 5.489996 2.182612 5.286538 6.692140 9.162591 7.924932 1.108666 10.490564 10.695107 11.374905 4.188888 6.339090 5.349115 5.028754 6.766723 8.099687 0.000000 2.594200 7.911599 11.163043 9.202348 6.090306 4.839564 3.415972 3.895037 9.860253 6.018458 2.708983 4.131272 4.380110 2.191583 5.197693 5.430489 7.898289 6.748548 1.099781 9.271428 9.292357 10.059577 5.319891 6.155343 5.296292 5.291222 5.357348 7.081497 1.775871 0.000000 3.934666 9.334169 12.659307 10.752035 5.095899 5.641835 2.851694 2.818214 11.362529 4.662738 3.334534 4.625592 5.509701 2.182670 5.288389 6.715001 9.186550 7.946577 1.108729 10.513983 10.722805 11.400778 4.162306 6.345664 5.043185 5.327459 6.792482 8.118122 1.795048 1.775070 0.000000 7.157829 3.347494 5.168424 5.633790 11.648702 5.562413 9.863680 11.235740 4.697966 13.374974 7.806493 6.926789 5.417216 9.261384 7.575628 4.372379 2.222960 3.008119 10.192020 1.088087 3.314426 2.255188 12.016041 6.915813 8.285138 8.300221 4.882115 2.871943 10.868257 9.750651 10.889521 0.000000 8.619552 3.346197 2.811930 4.224584 13.999086 7.699670 11.934949 13.282696 2.962533 15.530952 9.688311 9.081322 7.160219 11.125237 9.970118 5.812088 3.351441 4.741925 11.793409 2.267640 2.209173 1.086603 14.220356 9.446243 10.673142 10.685772 5.811839 5.140104 12.456977 11.145890 12.483003 2.755339 0.000000 5.290141 10.716988 14.191229 12.420973 3.270299 6.242194 2.105269 1.028942 12.907330 2.499518 4.011697 4.939892 6.532176 2.567001 4.998915 7.905935 10.341006 8.983226 2.441870 11.578526 12.114821 12.623910 2.131722 6.091121 4.666185 4.646075 8.213836 8.917922 2.293323 3.531827 2.262299 11.785270 13.692184 0.000000 7.557454 12.941638 16.444540 14.702854 3.264270 8.236398 3.932819 2.563164 15.166756 1.018060 6.160442 6.870378 8.691041 4.767697 6.549080 10.095845 12.488170 11.099437 4.695935 13.674429 14.335020 14.779885 2.143413 7.561779 6.055409 6.032667 10.464858 10.926380 4.363256 5.762062 4.333969 13.795923 15.835599 2.287247 0.000000 8.423315 13.588773 17.154569 15.569336 2.544493 8.573530 4.443429 3.268968 15.908198 1.017077 6.808635 7.191084 9.263647 5.585025 6.505100 10.698929 12.967741 11.544391 5.924577 14.046990 14.957050 15.250953 2.059909 7.378709 5.932332 5.913311 11.220226 11.208234 5.693103 7.023574 5.662664 14.033471 16.272398 3.513783 1.752070 0.000000 C13H13N5O4S 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 0 0 0 0 0 0 322.2351999999998 AuxInfo=1/0/N:15,19,18,20,16,22,12,14,17,13,21,11,23,10,6,7,8,9,5,3,4,2,1/E:(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:36SOO1O1O1N2N2NNNC3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;;s1;s6s11;s1s6;s7s11;s12;s13;s2;s16s17;s14;s17;s2s9;s20s21;s5s8s10;s15;s15;s15;s16;s18;s19;s19;s19;s20;s22;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8863041 0.0625099 0.0584344 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= 14196 NPrTT= 72911 LenC2= 10288 LenP2D= 31912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.17D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1473.71048867403 -1473.75414260095 -0.043653926923 -1467.42860816605 6.325534434900 -1473.78953517212 -6.360927006069 -1474.15411579953 -0.364580627406 -1474.04548999341 0.108625806118 -1474.18005367292 -0.134563679514 -1474.31869015825 -0.138636485332 -1474.34468419964 -0.025994041385 -1474.35478384576 -0.010099646124 -1474.35576469302 -0.000980847258 -1474.35611774791 -0.000353054893 -1474.35613982678 -0.000022078870 -1474.35614321919 -0.000003392404 -1474.35617474662 -0.000031527430 -1474.35617403192 0.000000714693 -1474.35617482431 -0.000000792386 -1474.35617481310 0.000000011212 -1474.35617504024 -0.000000227143 -1474.35617505654 -0.000000016297 -1474.35617505782 -0.000000001276 -1474.35617505800 -0.000000000185 -1474.35617505802 -0.000000000017 -1474.35617506 23 1.468590790208e+03 -7.121907917528e+03 2.348074015548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133362. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 8.72D+03 8.86D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.44D+03 9.38D+00. 108 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 7.43D+00 3.27D-01. 108 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 9.22D-03 1.20D-02. 96 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.06D-06 1.30D-04. 29 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 3.33D-10 2.03D-06. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.56D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 559 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 380.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 824.828 15.443 228.535 0.024 -0.074 88.271 2132.743 39.184 574.011 0.032 -0.224 136.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2710.600S 2017-11-29T18:01:50.000+01:00 -88.13692 -18.86135 -18.78951 -18.78745 -18.74662 -14.20668 -14.08341 -14.05616 -14.04095 -14.01976 -10.04930 -10.02158 -10.00167 -9.98397 -9.97861 -9.96323 -9.96236 -9.95128 -9.94331 -9.94318 -9.94070 -9.93270 -9.88646 -7.73850 -5.75994 -5.75591 -5.75035 -1.10062 -1.05240 -0.98953 -0.94108 -0.94085 -0.90427 -0.85469 -0.80095 -0.77948 -0.77345 -0.74763 -0.74465 -0.70807 -0.69419 -0.66104 -0.63384 -0.60724 -0.58022 -0.57107 -0.56527 -0.55030 -0.52896 -0.52530 -0.51273 -0.49229 -0.47616 -0.47161 -0.46087 -0.45381 -0.43418 -0.43263 -0.43177 -0.41544 -0.40883 -0.40360 -0.40249 -0.39398 -0.39177 -0.38403 -0.37621 -0.36923 -0.36779 -0.35127 -0.34909 -0.34274 -0.33933 -0.32802 -0.30553 -0.28654 -0.27784 -0.25459 -0.25275 -0.24890 -0.24807 -0.24549 -0.23903 -0.23050 -0.22895 -0.22879 -0.19215 -0.14181 -0.10914 -0.07538 -0.03522 -0.03060 -0.00682 0.00164 0.00187 0.01812 0.03291 0.04104 0.04470 0.05752 0.07709 0.08430 0.08896 0.09660 0.10483 0.10997 0.11123 0.11484 0.12716 0.12890 0.13536 0.14432 0.14635 0.15538 0.16008 0.16822 0.17593 0.17877 0.19318 0.20144 0.21050 0.22132 0.22320 0.23223 0.23794 0.24092 0.24966 0.25393 0.25466 0.26790 0.27371 0.27621 0.28094 0.28316 0.28971 0.29300 0.30083 0.30755 0.30796 0.31638 0.32311 0.33333 0.33459 0.34516 0.35052 0.36117 0.36948 0.37365 0.37656 0.38014 0.38621 0.39343 0.39828 0.40456 0.40976 0.42061 0.42599 0.43886 0.44507 0.44945 0.45592 0.45651 0.47061 0.48070 0.48117 0.49015 0.50549 0.51607 0.52988 0.53148 0.54861 0.55234 0.56000 0.56531 0.57184 0.57717 0.58953 0.60119 0.60881 0.61279 0.62242 0.63166 0.64353 0.65623 0.66164 0.68669 0.70561 0.72638 0.72719 0.74582 0.76253 0.76708 0.76917 0.77172 0.78800 0.79542 0.82480 0.82609 0.84631 0.84774 0.86657 0.87139 0.89522 0.90135 0.90919 0.92189 0.93167 0.94125 0.95036 0.98710 1.00783 1.02537 1.03880 1.04906 1.06832 1.09102 1.09916 1.10024 1.10868 1.13644 1.15169 1.15683 1.17608 1.26440 1.29180 1.29798 1.32779 1.33467 1.35922 1.36192 1.38369 1.44846 1.53436 1.56859 1.65193 1.71688 1.73768 5.07729 5.11816 5.24994 7.50334 22.28666 22.32985 22.36290 22.39993 22.44716 22.52425 22.56481 22.60471 22.62248 22.65134 22.69450 22.69870 22.73028 31.34457 31.39675 31.42172 31.52272 31.53487 41.45892 41.48610 41.52851 41.55568 191.78018 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 31 32 33 34 35 36 S O O O O N N N N N C 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 0.238493 -0.233843 -0.225884 -0.209706 -0.242622 -0.056841 0.033736 -0.398140 0.046298 -0.645028 -0.380631 0.295732 -0.211322 0.147211 -0.739536 -0.172348 0.408760 -0.322051 -0.805173 -0.363608 0.268945 -0.307330 0.304876 0.232870 0.252249 0.253127 0.278950 0.284982 0.243389 0.272075 0.240818 0.271710 0.293183 0.290784 0.305210 0.350663 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 16 17 18 19 20 21 22 23 S O O O O N N N N N C C C C C C C C C C C C C 0.238493 -0.233843 -0.225884 -0.209706 -0.242622 -0.056841 0.033736 -0.107356 0.046298 0.010845 -0.380631 0.295732 -0.211322 0.147211 -0.001290 0.106602 0.408760 -0.037069 -0.048891 -0.091898 0.268945 -0.014147 0.304876 0.00000 -3.75033276e+00 -5.62789227e-01 2.68957043e-03 8.24828434e+02 1.54427425e+01 2.28534927e+02 2.40631170e-02 -7.38677576e-02 8.82713673e+01 -1.9819 0.0003 0.0010 0.0015 0.7438 4.5924 16.3108 28.3919 31.0703 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1931 28.3900 31.0590 38.8367 43.2979 62.0974 64.3860 91.5259 113.8197 114.7932 127.1815 149.6788 160.2779 171.4113 189.3589 205.6746 221.8737 242.4730 266.5468 283.0257 304.6373 319.7713 338.1667 341.8511 394.8470 400.1262 426.4488 472.0170 486.5816 491.8981 508.5573 521.5361 542.1382 558.9694 568.0189 598.7496 611.8617 632.5111 657.6033 666.3557 668.5226 673.7463 700.1091 710.1283 730.1615 804.2653 816.0008 879.7163 904.1965 904.4637 915.6069 921.6930 955.7376 963.2975 966.1939 984.7446 1026.0419 1030.0467 1034.3417 1037.0549 1051.7757 1094.8337 1126.9832 1154.7969 1178.9328 1226.0083 1260.2924 1284.8563 1289.0427 1293.1155 1300.4520 1336.2587 1354.1611 1373.3390 1399.6598 1402.6906 1421.4075 1448.1485 1449.9391 1454.7560 1466.3428 1479.4116 1501.4094 1515.2951 1523.0184 1545.4420 1606.4392 1613.9119 1683.7574 2963.1677 3001.9935 3035.3380 3078.4845 3110.7820 3122.4575 3142.2205 3154.1640 3230.0247 3258.8225 3405.4571 3537.6507 3692.9089 8.2098 8.5644 5.2190 4.8558 4.7037 8.4839 7.2233 4.1123 3.7687 4.1255 1.4289 1.2252 5.0175 7.7515 4.4223 6.7370 3.0278 5.1388 1.8964 4.6493 1.8643 4.0905 4.6367 3.9891 4.0043 7.5961 7.1982 6.1358 3.5860 1.6209 1.3713 5.7686 5.8316 5.2510 2.6299 2.8896 5.4907 6.6269 4.5594 7.3539 5.7376 7.9620 4.2253 8.5326 11.6210 1.3150 4.7365 1.8527 9.2508 1.3936 3.3885 6.2486 3.9993 1.0975 3.0807 2.1788 1.2571 1.5318 1.5207 2.1732 2.4715 3.2395 4.2779 5.0373 1.9615 3.8348 1.6402 3.3391 2.5287 3.5816 2.6190 10.3541 4.7849 3.6667 1.2252 1.2635 4.3711 1.0467 1.3222 1.1710 4.5508 1.0465 6.4040 1.7760 7.5175 6.7832 1.2298 5.6897 5.1903 1.0407 1.0369 1.0981 1.0952 1.0944 1.1018 1.0945 1.0880 1.0958 1.1032 1.0747 1.0460 1.1037 0.0013 0.0041 0.0030 0.0043 0.0052 0.0193 0.0176 0.0203 0.0288 0.0320 0.0136 0.0162 0.0759 0.1342 0.0934 0.1679 0.0878 0.1780 0.0794 0.2194 0.1019 0.2464 0.3124 0.2747 0.3678 0.7165 0.7713 0.8055 0.5002 0.2311 0.2090 0.9245 1.0099 0.9666 0.4999 0.6104 1.2111 1.5621 1.1617 1.9239 1.5108 2.1294 1.2202 2.5351 3.6503 0.5012 1.8582 0.8448 4.4561 0.6717 1.6737 3.1275 2.1524 0.6000 1.6945 1.2448 0.7798 0.9576 0.9586 1.3771 1.6109 2.2878 3.2012 3.9578 1.6063 3.3961 1.5350 3.2478 2.4756 3.5286 2.6096 10.8929 5.1697 4.0745 1.4142 1.4647 5.2033 1.2933 1.6377 1.4601 5.7652 1.3495 8.5054 2.4026 10.2738 9.5453 1.8698 8.7318 8.6697 5.3838 5.5054 5.9606 6.1151 6.2398 6.3292 6.3671 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