Gaussian 09 GINC-KIMIK2023 CBGUSER 000283818 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,12,10,13,7,9,14,8,5,6,11,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28O1ONN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;;s3s5;s5;s7;s3;s6;s1s5;s8s10;s9s11;s4s8;s9;s14;s7;s3;s10;s12;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3918.inp" -scrdir="/scratch/" chk=000283818.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 000283818 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 11 4 28 6 9 18 14 6 7 11 10 8 17 12 14 13 15 12 19 13 20 21 16 22 23 24 25 26 27 1.2181 1.3938 1.0137 1.4124 1.4105 1.0163 1.3073 1.4102 1.4055 1.4894 1.4163 1.395 1.0968 1.415 1.4839 1.3565 1.4927 1.3861 1.0866 1.4636 1.0939 1.0887 1.4957 1.1004 1.1005 1.1031 1.1028 1.1008 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 9 2 6 6 7 3 3 5 5 5 8 7 7 12 3 3 13 6 6 12 1 1 5 8 8 10 9 9 11 4 4 8 9 9 9 22 22 23 14 14 14 25 25 26 2 3 3 3 4 5 5 5 6 6 6 7 7 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 16 16 16 28 9 18 18 14 7 11 11 5 10 10 8 17 17 12 14 14 13 15 15 12 19 19 5 13 13 10 20 20 11 21 21 8 16 16 22 23 24 23 24 24 25 26 27 26 27 27 102.2907 120.9113 119.1016 119.9852 113.5848 119.1728 120.821 120.0062 119.7036 119.7339 120.5625 120.5995 118.0298 121.3704 119.5907 120.2259 120.1829 120.744 115.0614 124.1946 119.1868 120.6396 120.1731 121.8252 123.3056 114.869 120.8856 119.204 119.9101 122.9496 121.8397 115.2106 116.5268 125.6608 117.8122 112.2826 112.2422 111.4642 107.93 106.2823 106.2631 111.4078 111.0531 112.2466 106.5826 107.5726 107.7125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 9 9 18 18 6 6 18 18 2 2 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 5 5 17 17 7 7 14 14 7 7 12 12 3 3 15 15 3 3 3 13 13 13 6 6 19 19 1 1 5 5 4 4 4 8 8 8 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 4 6 6 6 6 9 9 9 9 14 14 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 5 10 5 10 13 15 13 15 8 16 3 10 3 10 8 17 8 17 1 13 1 13 12 19 12 19 12 14 12 14 10 20 10 20 4 16 4 16 11 21 11 21 22 23 24 22 23 24 8 20 8 20 9 21 9 21 25 26 27 25 26 27 -179.3848 0.2334 -179.8095 179.7272 -0.3157 -0.3456 179.7061 -179.835 0.2168 -179.5192 0.6744 -179.8277 0.2156 0.1302 -179.8265 -0.4053 179.3858 179.6364 -0.5725 179.4754 -0.363 -0.5671 179.5945 179.9044 0.1573 -0.1389 -179.886 0.5131 -179.7207 -179.2709 0.4953 -0.4357 179.3632 179.798 -0.4031 -138.8219 41.0003 40.9429 -139.2349 0.0825 -179.9401 -179.9742 0.0032 60.6902 -61.1145 179.8138 -119.256 118.9394 -0.1324 0.2476 -179.5499 179.9959 0.1985 -179.5751 0.4462 0.2607 -179.7181 -22.7971 95.8482 -143.5099 157.3987 -83.956 36.6859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6505 LenP2D= 21849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.62D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00559 0.00850 0.01181 0.01486 0.01539 0.01566 0.01609 0.01628 0.01673 0.01825 0.01831 0.01917 0.01976 0.02052 0.02085 0.02126 0.02140 0.02146 0.03644 0.03904 0.07175 0.07216 0.07347 0.07579 0.14619 0.15483 0.15884 0.16000 0.16000 0.16002 0.16003 0.16006 0.16025 0.16036 0.16133 0.17109 0.22258 0.22450 0.23486 0.23720 0.24431 0.24683 0.24953 0.24998 0.25045 0.26215 0.27738 0.29757 0.32691 0.33171 0.33284 0.33355 0.33626 0.33638 0.33731 0.33853 0.33956 0.34059 0.34375 0.34958 0.35197 0.35382 0.37512 0.39307 0.40741 0.42149 0.42711 0.43432 0.43891 0.44915 0.45680 0.46088 0.47440 0.48810 0.52360 0.69966 0.86211 RFO step: Lambda=-7.16611666D-08. 1 2 0.00103460 0.00000098 0.00000087 0.00000005 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 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 2.42026 2.76740 1.87299 2.64665 2.63434 1.93048 2.50478 2.69312 2.67672 2.82259 2.69192 2.66648 2.06869 2.71110 2.81325 2.61664 2.85624 2.63999 2.07359 2.76513 2.06669 2.06531 2.85957 2.09199 2.09208 2.07915 2.07658 2.08865 2.08886 1.77820 2.14036 2.06582 2.07701 1.94911 2.07770 2.10607 2.09941 2.07971 2.10990 2.09357 2.12427 2.02596 2.13296 2.06277 2.11050 2.10991 2.09253 2.02368 2.16698 2.09376 2.09377 2.09566 2.12841 2.14863 2.00614 2.11429 2.06702 2.10188 2.14156 2.08900 2.05263 2.01362 2.17445 2.09511 1.94514 1.94451 1.92552 1.88076 1.88272 1.88272 1.93255 1.92895 1.92881 1.90027 1.90010 1.87177 -3.14030 -0.00031 3.14153 3.14024 -0.00110 -0.00032 3.13987 -3.14086 -0.00067 -3.14143 -0.00038 -3.14075 0.00060 0.00091 -3.14093 -0.00014 -3.14114 3.14139 0.00038 3.14095 -0.00087 -0.00058 3.14079 3.14070 -0.00055 -0.00065 3.14129 -0.00027 -3.14101 3.14070 -0.00004 0.00023 -3.14110 3.14097 -0.00037 -3.13980 0.00231 0.00268 -3.13840 0.00033 -3.14142 -3.13974 0.00170 1.04035 -1.06108 3.13143 -2.10272 2.07904 -0.01163 0.00022 3.14155 3.14148 -0.00038 -3.14157 0.00017 0.00025 -3.14120 0.00148 2.10864 -2.10537 -3.14068 -1.03351 1.03566 -0.00006 0.00009 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00007 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00008 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00007 0.00010 -0.00004 -0.00004 -0.00022 0.00001 0.00004 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00011 0.00024 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00006 -0.00005 0.00007 -0.00004 -0.00004 0.00001 -0.00001 0.00004 0.00005 -0.00002 0.00001 -0.00006 -0.00007 -0.00002 0.00000 0.00005 -0.00050 -0.00084 -0.00057 -0.00091 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00000 -0.00004 -0.00007 -0.00007 0.00004 0.00004 0.00115 0.00132 0.00122 0.00152 0.00168 0.00159 -0.00004 0.00029 0.00009 0.00012 0.00006 -0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00002 -0.00007 0.00004 0.00000 -0.00020 -0.00004 -0.00008 -0.00002 -0.00003 -0.00003 0.00002 -0.00003 -0.00010 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00028 -0.00009 0.00001 0.00008 -0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00007 0.00002 -0.00002 -0.00009 0.00011 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00001 -0.00004 0.00010 -0.00006 -0.00002 -0.00001 0.00003 0.00001 0.00007 -0.00008 0.00001 0.00007 -0.00008 -0.00003 0.00015 -0.00012 0.00010 0.00011 0.00006 -0.00002 -0.00013 -0.00013 0.00017 0.00002 0.00019 -0.00006 -0.00016 -0.00018 -0.00038 -0.00006 -0.00004 -0.00008 -0.00006 0.00006 0.00004 0.00008 0.00005 0.00071 0.00015 -0.00003 -0.00005 -0.00005 -0.00007 0.00000 -0.00008 0.00001 -0.00006 -0.00006 0.00014 -0.00008 0.00012 0.00008 0.00014 0.00011 0.00016 0.00001 0.00009 0.00009 0.00017 0.00005 -0.00016 -0.00003 -0.00024 -0.00052 0.00002 -0.00044 0.00010 0.00005 0.00004 0.00008 0.00007 -0.00044 -0.00056 -0.00051 -0.00047 -0.00059 -0.00053 -0.00010 0.00011 -0.00016 0.00005 0.00006 0.00007 -0.00014 -0.00013 0.00174 0.00179 0.00170 0.00114 0.00120 0.00111 -0.00007 0.00021 0.00007 0.00011 0.00006 -0.00003 0.00000 -0.00005 0.00001 0.00001 0.00003 -0.00008 0.00004 0.00002 -0.00019 -0.00005 -0.00008 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00010 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00027 -0.00008 0.00001 0.00008 0.00005 0.00001 -0.00002 0.00001 0.00005 -0.00007 0.00002 -0.00002 -0.00008 0.00010 0.00002 -0.00007 0.00005 0.00002 -0.00004 0.00002 -0.00004 0.00009 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00006 -0.00007 0.00002 0.00007 -0.00009 0.00000 0.00020 -0.00020 0.00010 0.00010 0.00006 -0.00002 -0.00013 -0.00013 0.00021 0.00003 0.00012 0.00004 -0.00020 -0.00023 -0.00059 -0.00005 0.00000 -0.00008 -0.00003 0.00005 0.00001 0.00007 0.00004 0.00060 0.00038 -0.00002 -0.00007 -0.00002 -0.00007 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 0.00009 0.00000 0.00009 0.00005 0.00015 0.00010 0.00020 0.00005 0.00007 0.00009 0.00011 -0.00002 -0.00018 -0.00004 -0.00019 -0.00102 -0.00082 -0.00101 -0.00081 0.00003 0.00003 0.00007 0.00006 -0.00045 -0.00056 -0.00050 -0.00048 -0.00059 -0.00054 -0.00005 0.00011 -0.00016 0.00001 -0.00001 0.00000 -0.00010 -0.00009 0.00289 0.00310 0.00292 0.00267 0.00288 0.00270 2.42019 2.76761 1.87307 2.64676 2.63440 1.93045 2.50478 2.69307 2.67673 2.82261 2.69195 2.66640 2.06873 2.71112 2.81306 2.61659 2.85616 2.63997 2.07356 2.76513 2.06671 2.06529 2.85947 2.09198 2.09208 2.07918 2.07656 2.08866 2.08889 1.77792 2.14027 2.06582 2.07709 1.94916 2.07771 2.10605 2.09942 2.07976 2.10983 2.09359 2.12425 2.02588 2.13305 2.06279 2.11043 2.10997 2.09255 2.02364 2.16699 2.09373 2.09385 2.09561 2.12841 2.14863 2.00615 2.11430 2.06707 2.10182 2.14158 2.08907 2.05254 2.01362 2.17465 2.09492 1.94524 1.94461 1.92559 1.88074 1.88259 1.88259 1.93276 1.92898 1.92893 1.90032 1.89990 1.87154 -3.14089 -0.00036 3.14153 3.14017 -0.00113 -0.00027 3.13989 -3.14079 -0.00063 -3.14083 0.00001 -3.14077 0.00053 0.00089 -3.14100 -0.00015 -3.14119 3.14138 0.00034 3.14095 -0.00078 -0.00058 3.14088 3.14075 -0.00040 -0.00055 3.14149 -0.00022 -3.14094 3.14079 0.00007 0.00021 -3.14128 3.14093 -0.00056 -3.14082 0.00149 0.00167 -3.13921 0.00036 -3.14139 -3.13967 0.00176 1.03990 -1.06164 3.13092 -2.10320 2.07845 -0.01217 0.00017 -3.14152 3.14132 -0.00037 -3.14158 0.00017 0.00015 -3.14129 0.00437 2.11174 -2.10245 -3.13801 -1.03063 1.03836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.006522 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.144617e-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 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 11 4 28 6 9 18 14 6 7 11 10 8 17 12 14 13 15 12 19 13 20 21 16 22 23 24 25 26 27 1.2807 1.4644 0.9911 1.4005 1.394 1.0216 1.3255 1.4251 1.4165 1.4937 1.4245 1.411 1.0947 1.4347 1.4887 1.3847 1.5115 1.397 1.0973 1.4632 1.0936 1.0929 1.5132 1.107 1.1071 1.1002 1.0989 1.1053 1.1054 -DE/DX = -0.0001|-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 = -0.0001|-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 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 4 6 6 9 2 6 6 7 3 3 5 5 5 8 7 7 12 3 3 13 6 6 12 1 1 5 8 8 10 9 9 11 4 4 8 9 9 9 22 22 23 14 14 14 25 25 26 2 3 3 3 4 5 5 5 6 6 6 7 7 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 16 16 16 28 9 18 18 14 7 11 11 5 10 10 8 17 17 12 14 14 13 15 15 12 19 19 5 13 13 10 20 20 11 21 21 8 16 16 22 23 24 23 24 24 25 26 27 26 27 27 101.8831 122.6335 118.3625 119.004 111.6756 119.0436 120.6691 120.2873 119.1586 120.8885 119.9529 121.7118 116.0789 122.2093 118.1883 120.9227 120.889 119.8929 115.9485 124.1586 119.9638 119.9639 120.0723 121.949 123.1076 114.9434 121.1397 118.4313 120.429 122.7025 119.6906 117.6069 115.372 124.5869 120.0411 111.4481 111.412 110.3243 107.7599 107.8718 107.8721 110.7271 110.5208 110.5126 108.8777 108.8676 107.2445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 28 9 9 18 18 6 6 18 18 2 2 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 5 5 17 17 7 7 14 14 7 7 12 12 3 3 15 15 3 3 3 13 13 13 6 6 19 19 1 1 5 5 4 4 4 8 8 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 4 6 6 6 6 9 9 9 9 14 14 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 14 5 10 5 10 13 15 13 15 8 16 3 10 3 10 8 17 8 17 1 13 1 13 12 19 12 19 12 14 12 14 10 20 10 20 4 16 4 16 11 21 11 21 22 23 24 22 23 24 8 20 8 20 9 21 9 21 25 26 27 25 26 -179.9258 -0.0177 179.9965 179.9227 -0.0632 -0.0181 179.9015 -179.9581 -0.0385 -179.9908 -0.0215 -179.9516 0.0344 0.0521 -179.9619 -0.008 -179.9743 179.9883 0.022 179.9632 -0.0496 -0.033 179.9542 179.9488 -0.0317 -0.037 179.9826 -0.0156 -179.9664 179.9486 -0.0022 0.0133 -179.972 179.964 -0.0212 -179.897 0.1322 0.1535 -179.8172 0.0187 -179.9898 -179.8939 0.0975 59.6074 -60.7955 179.4176 -120.4768 119.1203 -0.6666 0.0129 -180.0022 179.9933 -0.0218 -179.9986 0.0097 0.0143 -179.9773 0.0846 120.8161 -120.6289 -179.9475 -59.216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:15,16,12,10,13,7,9,14,8,5,6,11,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28O1ONN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;;s3s5;s5;s7;s3;s6;s1s5;s8s10;s9s11;s4s8;s9;s14;s7;s3;s10;s12;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.263594 0.000000 4.091770 7.752144 0.000000 6.266489 1.393757 6.389702 0.000000 2.369751 5.975809 2.440777 4.735575 0.000000 3.632044 6.357139 1.412381 5.007754 1.410211 0.000000 2.840534 4.689367 3.719563 3.551970 1.405504 2.428255 0.000000 4.234181 3.629764 4.215586 2.375656 2.432640 2.803206 1.395040 0.000000 3.590045 8.673735 1.410481 7.352075 2.835779 2.455817 4.241175 5.085126 0.000000 4.822238 5.617451 2.446426 4.250836 2.454746 1.416308 2.815492 2.436598 3.743756 0.000000 1.218130 7.172385 2.873660 6.019180 1.489429 2.521787 2.507515 3.792791 2.478292 3.823012 0.000000 5.046577 4.248934 3.706223 2.902870 2.809311 2.416989 2.428545 1.414991 4.872711 1.386087 4.298734 0.000000 2.363004 8.435389 2.405386 7.202171 2.488758 2.829881 3.789544 4.920771 1.356534 4.245550 1.463571 5.092684 0.000000 5.181106 2.260419 5.699501 1.307265 3.791467 4.287121 2.496482 1.483925 6.536964 3.789954 5.002825 2.513081 6.259843 0.000000 4.880951 10.088214 2.449784 8.743208 4.323924 3.773281 5.728197 6.510896 1.492739 4.892267 3.874879 6.146725 2.518833 7.979413 0.000000 5.207416 2.737631 6.534464 2.495167 4.380614 5.159373 3.018926 2.551526 7.179849 4.906862 5.317084 3.750716 6.686821 1.495701 8.653385 0.000000 2.513813 4.772134 4.589229 3.865392 2.151132 3.411909 1.096832 2.177669 4.862275 3.912097 2.685147 3.434570 4.127860 2.734990 6.349544 2.778679 0.000000 5.108014 8.198525 1.016268 6.818744 3.354476 2.103288 4.527301 4.793688 2.110697 2.631410 3.889902 4.008620 3.317893 6.257185 2.593994 7.200026 5.472785 0.000000 5.777240 6.280204 2.686429 4.937389 3.440854 2.180616 3.902036 3.421439 4.093307 1.086555 4.700129 2.148435 4.869426 4.660415 4.979061 5.837376 4.998637 2.438823 0.000000 6.118373 3.914287 4.594492 2.675124 3.903117 3.413038 3.414199 2.170086 5.848263 2.151734 5.392519 1.093897 6.158868 2.714673 7.042783 4.030193 4.334773 4.723960 2.477684 0.000000 2.596422 9.320034 3.405921 8.133432 3.461197 3.918138 4.657556 5.880802 2.140992 5.334067 2.164456 6.151310 1.088749 7.153303 2.787093 7.454643 4.808233 4.238544 5.944892 7.226103 0.000000 5.548415 10.461981 2.771781 9.118927 4.821612 4.118124 6.196070 6.868769 2.164427 5.084297 4.518227 6.382507 3.248669 8.339273 1.100376 8.989197 6.880039 2.664554 5.029917 7.208492 3.549398 0.000000 5.548363 10.336374 2.774265 8.964437 4.818619 4.117104 6.190907 6.865255 2.164020 5.083645 4.516342 6.379708 3.246608 8.335475 1.100491 9.154541 6.871578 2.667059 5.030165 7.204245 3.546296 1.779749 0.000000 4.929670 10.803520 3.395436 9.490156 4.894905 4.603809 6.286841 7.223438 2.156424 5.832113 4.122480 7.017032 2.660476 8.658379 1.103097 9.215600 6.758060 3.673764 6.014812 7.966617 2.470184 1.763033 1.762904 0.000000 6.287436 2.380103 7.536824 2.692403 5.455765 6.150488 4.099015 3.460643 8.242046 5.748439 6.418189 4.494847 7.781505 2.158095 9.706179 1.102790 3.868761 8.147465 6.597602 4.542049 8.552005 10.005320 10.196113 10.292368 0.000000 4.821190 3.229878 6.792865 3.073350 4.457206 5.459149 3.090788 3.027946 7.264575 5.433110 5.154604 4.384717 6.595727 2.152131 8.756012 1.100756 2.486600 7.556086 6.437910 4.808446 7.254342 9.198360 9.261791 9.214384 1.766550 0.000000 4.937656 3.695845 6.256028 3.323260 4.176059 4.954684 2.976374 2.719500 6.842553 4.813149 5.029869 3.823555 6.344483 2.164753 8.285380 1.097975 2.776778 6.933117 5.737829 4.208798 7.086756 8.525589 8.891867 8.821882 1.775622 1.775563 0.000000 8.014312 1.013712 8.206353 1.889892 6.605171 6.849226 5.397980 4.265436 9.199408 5.990429 7.851692 4.654439 9.053016 3.055740 10.570016 3.733408 5.571126 8.568745 6.532436 4.153395 9.966382 10.953110 10.725874 11.330049 3.377169 4.192844 4.676021 0.000000 1.3353219 0.2680977 0.2290687 -9.96375 -9.96182 -9.93813 -9.91667 -9.91612 -9.91594 -9.91311 -9.91091 -9.90619 -9.89414 -9.88948 -1.00707 -0.94654 -0.90141 -0.81004 -0.78121 -0.73734 -0.70682 -0.68899 -0.65971 -0.65176 -0.58623 -0.57504 -0.55925 -0.52402 -0.50361 -0.48790 -0.45604 -0.43658 -0.42389 -0.41324 -0.41026 -0.39989 -0.39606 -0.38512 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85928 0.96786 0.84189 1.32194 1.08903 1.00439 0.44151 0.21258 0.35942 1.13246 0.85928 0.96007 0.93529 0.93843 1.20043 1.25978 0.22926 0.42330 0.47511 1.15910 0.83119 0.81971 0.76098 0.97311 0.98658 1.16569 0.10767 0.19073 0.46675 1.16008 0.82991 0.92016 0.78233 0.76957 1.06879 0.97160 -0.01517 0.29157 0.29029 1.17427 0.81374 0.74948 0.46904 0.93395 0.90194 0.80438 -0.03546 -0.19148 0.23430 1.17435 0.81384 0.76327 0.32783 0.82909 0.95340 0.80419 0.01243 -0.14941 0.18407 1.17433 0.81385 0.74904 0.60750 0.92337 0.96179 0.74519 0.14253 0.19261 0.21517 1.17431 0.81390 0.75386 0.43040 0.90729 0.92360 0.79259 -0.10957 -0.28856 0.21045 1.17443 0.81401 0.77043 0.27549 0.86594 0.90685 0.78059 -0.14936 -0.02805 0.19327 1.17429 0.81407 0.74607 0.52587 0.92538 0.92461 0.80044 0.08232 0.15741 0.26297 1.17445 0.81383 0.78622 0.26146 0.93423 0.88041 0.73067 0.03057 0.08784 0.16978 1.17439 0.81396 0.75531 0.55908 0.94097 0.92823 0.74714 0.12087 0.11486 0.22199 1.17428 0.81402 0.74492 0.54623 0.92376 0.91910 0.81874 0.18715 0.09002 0.27067 1.17436 0.81393 0.76773 0.36952 0.89907 0.86606 0.80980 -0.00624 0.11895 0.15577 1.17414 0.81431 0.72244 0.73129 0.88382 0.93795 0.93307 0.15854 0.26118 0.21294 1.17414 0.81431 0.72424 0.71218 0.95273 0.88782 0.91390 0.23942 0.16596 0.20603 0.50888 0.21158 0.49785 0.19369 0.51930 0.24575 0.51339 0.22588 0.51200 0.23197 0.50848 0.25075 0.50838 0.25037 0.50765 0.23115 0.50474 0.23102 0.50648 0.24640 0.50917 0.24585 0.47304 0.14952 1.9102 5.6782 0.8659 6.0532 -68.6893 -93.7209 -95.0878 10.1230 2.3614 -1.3539 17.1434 -7.8883 -9.2551 10.1230 2.3614 -1.3539 27.5505 60.4452 1.4661 -11.5261 50.8331 -21.2796 -10.5898 -0.9114 7.9222 7.7033 -3968.0824 -1030.4527 -178.4944 -187.4706 181.3255 49.5915 -9.5948 22.5591 -13.6280 -875.5432 -794.6872 -200.4732 -49.7104 15.2634 -13.7102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:15,16,12,10,13,7,9,14,8,5,6,11,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28O1ONN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;;s3s5;s5;s7;s3;s6;s1s5;s8s10;s9s11;s4s8;s9;s14;s7;s3;s10;s12;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.488751 0.000000 4.150816 7.848286 0.000000 6.497882 1.464447 6.422108 0.000000 2.428142 6.121576 2.436709 4.849463 0.000000 3.707834 6.462235 1.400549 5.049602 1.425138 0.000000 2.888968 4.832977 3.724451 3.679295 1.416457 2.448954 0.000000 4.299773 3.686985 4.250857 2.379953 2.469532 2.850399 1.411042 0.000000 3.671782 8.811230 1.394033 7.439911 2.847543 2.451651 4.263661 5.129375 0.000000 4.894031 5.653185 2.457473 4.190383 2.467275 1.424503 2.824032 2.466334 3.749400 0.000000 1.280746 7.354992 2.870071 6.183474 1.493652 2.536451 2.524161 3.831127 2.499540 3.839935 0.000000 5.119574 4.256508 3.727121 2.793386 2.833910 2.443107 2.441671 1.434653 4.894637 1.397024 4.327554 0.000000 2.414260 8.605134 2.405128 7.341837 2.493090 2.839464 3.805670 4.962184 1.384665 4.263715 1.463246 5.122376 0.000000 5.239024 2.309842 5.739561 1.325474 3.832853 4.339104 2.523140 1.488707 6.586369 3.827721 5.045741 2.543108 6.304615 0.000000 4.973428 10.235690 2.464092 8.835189 4.354833 3.787343 5.769452 6.573808 1.511459 4.914957 3.912067 6.185308 2.559693 8.047374 0.000000 5.084133 2.727785 6.625836 2.514725 4.388416 5.263869 2.973030 2.600312 7.235936 5.066640 5.266433 3.918439 6.673708 1.513220 8.742473 0.000000 2.508715 4.987617 4.571958 4.084884 2.137299 3.416885 1.094705 2.199109 4.861095 3.917621 2.668664 3.455446 4.111413 2.781769 6.366669 2.627345 0.000000 5.172357 8.267679 1.021567 6.810617 3.354396 2.089137 4.533833 4.828109 2.089960 2.637060 3.891616 4.025249 3.322342 6.297596 2.592872 7.328717 5.460946 0.000000 5.858938 6.291725 2.703254 4.838587 3.461284 2.189670 3.921326 3.459924 4.095483 1.097294 4.723421 2.166109 4.892006 4.707914 4.992989 6.041912 5.014840 2.445564 0.000000 6.188961 3.847901 4.620041 2.438209 3.927446 3.439210 3.426102 2.179062 5.870198 2.166879 5.421058 1.093647 6.189360 2.737886 7.080933 4.242820 4.359057 4.746491 2.500779 0.000000 2.671304 9.533558 3.394902 8.319692 3.486182 3.932334 4.701610 5.943809 2.147303 5.356481 2.194928 6.193991 1.092917 7.223983 2.790976 7.445378 4.826426 4.225456 5.964141 7.268060 0.000000 5.643686 10.516201 2.776312 9.096973 4.842013 4.115813 6.223859 6.914663 2.175707 5.086325 4.553010 6.399735 3.290627 8.390375 1.107035 9.168637 6.886687 2.647867 5.019193 7.222974 3.563464 0.000000 5.634410 10.518598 2.784142 9.100147 4.840762 4.120733 6.222349 6.916535 2.175293 5.094980 4.546483 6.406008 3.282875 8.391611 1.107084 9.167428 6.882442 2.662403 5.032096 7.231053 3.551403 1.788528 0.000000 4.990462 10.952963 3.389707 9.592611 4.902728 4.600211 6.307127 7.266575 2.156441 5.839695 4.134590 7.039531 2.673542 8.706416 1.100237 9.253571 6.751667 3.663145 6.018285 7.989750 2.448047 1.784273 1.784315 0.000000 6.137870 2.243150 7.664055 2.655303 5.472956 6.284999 4.056515 3.517793 8.319605 5.955767 6.363006 4.703919 7.772581 2.162034 9.823013 1.098881 3.713989 8.324891 6.866578 4.819691 8.538098 10.231585 10.230421 10.348848 0.000000 4.674658 3.497968 6.576270 3.233945 4.271962 5.274054 2.932966 2.892724 7.063097 5.257604 4.977040 4.249289 6.398549 2.164264 8.564454 1.105268 2.398165 7.339510 6.271856 4.704650 7.100224 9.113243 8.934796 9.006612 1.793068 0.000000 4.679434 3.496352 6.577355 3.232952 4.274429 5.274872 2.936216 2.893496 7.065250 5.256821 4.980634 4.248142 6.401689 2.164244 8.566952 1.105378 2.403877 7.340159 6.270353 4.702230 7.103902 8.940299 9.114534 9.007599 1.793046 1.779845 0.000000 8.320342 0.991146 8.296993 1.929959 6.776747 6.944633 5.569289 4.307641 9.355933 5.974428 8.088289 4.595764 9.269710 3.082969 10.731406 3.702446 5.842676 8.611477 6.464817 3.964400 10.239351 10.959183 10.962650 11.511028 3.222126 4.448531 4.447270 0.000000 1.3213463 0.2647380 0.2211692 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6483 LenP2D= 21758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.20D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.162344866377 -722.578480510180 0.583864356197 -723.175440253446 -0.596959743265 -723.436797218183 -0.261356964738 -723.449253471921 -0.012456253738 -723.464546438147 -0.015292966226 -723.465971627370 -0.001425189222 -723.466164497620 -0.000192870250 -723.466182777972 -0.000018280352 -723.466187958250 -0.000005180278 -723.466193190936 -0.000005232686 -723.466197725276 -0.000004534339 -723.466198861360 -0.000001136084 -723.466257089151 -0.000058227791 -723.466257251565 -0.000000162414 -723.466257173688 0.000000077877 -723.466257274275 -0.000000100588 -723.466257278295 -0.000000004020 -723.466257278427 -0.000000000132 -723.466257278461 -0.000000000033 -723.466257278469 -0.000000000008 -723.466257278 21 7.206580691901e+02 -3.722906252160e+03 1.261286672533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.51526141e-01 2.23397943e+00 3.40679412e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019141130 -0.083269995 -0.008765688 -0.045217247 0.003389811 -0.010164567 -0.002092482 -0.019770879 -0.002242886 0.031167839 0.022341729 -0.006529022 0.003885879 -0.003801376 -0.000619568 0.013674877 0.014984089 0.001130340 0.000024493 -0.007452561 0.002199470 -0.013264356 0.001004132 -0.003169741 -0.003883444 0.029130404 0.003631781 0.005133413 -0.000518313 -0.000794182 0.016909984 0.071561344 0.007387063 -0.007657015 0.008527723 -0.000604456 -0.007403355 -0.019898127 -0.002165799 0.009587952 -0.004785826 0.005971210 0.014254780 -0.001866393 -0.000776817 -0.011687805 -0.008670456 0.005226669 0.002156144 0.000813945 0.000284460 0.001367163 0.002988380 0.000351895 0.002598064 0.006316684 0.000960477 -0.001198405 -0.000868848 -0.000040683 0.004791939 0.000509095 -0.000041007 -0.000675475 0.003235085 0.003635349 -0.000872165 0.003930469 -0.002691507 -0.002515512 -0.001037429 -0.000047232 -0.000977215 0.000764698 -0.001988425 0.000992339 -0.003915415 -0.002076716 0.004317774 0.000997123 0.000818567 0.005722967 -0.014639094 0.011121013 0.083269995 0.015526967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.481711825030 -723.481724447688 -0.000012622658 -723.481724303644 0.000000144044 -723.481724495131 -0.000000191487 -723.481724516578 -0.000000021447 -723.481724519408 -0.000000002830 -723.481724519484 -0.000000000076 -723.481724519501 -0.000000000017 -723.481724520 8 7.200117876879e+02 -3.703718735137e+03 1.252037299450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800103 -18.716241 -14.066217 -14.045237 -9.976734 -9.969930 -9.965007 -9.948625 -9.925457 -9.923184 -9.922744 -9.918734 -9.917534 -9.910752 -9.902526 -9.892350 -0.979083 -0.916443 -0.904860 -0.810939 -0.780974 -0.737339 -0.707307 -0.689359 -0.659486 -0.652741 -0.591094 -0.574572 -0.564304 -0.522144 -0.505297 -0.488821 -0.449155 -0.435274 -0.422271 -0.415913 -0.405507 -0.400003 -0.389263 -0.389202 -0.380938 -0.374403 -0.371738 -0.364004 -0.337325 -0.333034 -0.330905 -0.322327 -0.320673 -0.313526 -0.307042 -0.254452 -0.233947 -0.228807 -0.212587 -0.186740 -0.178632 -0.080420 -0.072418 -0.032283 -0.008759 0.021275 0.029429 0.057107 0.072311 0.077436 0.096254 0.107701 0.113607 0.129298 0.131533 0.132520 0.144529 0.155455 0.155863 0.157539 0.170802 0.183180 0.184572 0.196650 0.200221 0.219158 0.230847 0.238967 0.246787 0.250999 0.253983 0.260806 0.268869 0.278285 0.280733 0.288358 0.295073 0.313347 0.316599 0.322792 0.328123 0.331302 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1.666153 1.653917 1.672963 1.562794 1.499184 1.623806 1.520173 1.705050 1.681656 1.363113 1.524637 1.697431 1.530746 1.491872 1.002789 1.538498 1.263079 1.448880 1.136718 1.538721 1.075769 1.327302 1.420090 1.564051 1.801899 1.451591 1.468982 1.555379 1.296434 1.764749 1.416714 1.276146 2.105253 1.805219 1.828581 2.362285 1.730059 1.686593 1.644895 1.717647 2.550898 1.257031 1.848683 1.876176 1.145765 1.331321 1.125725 1.095036 1.965760 1.686552 1.092228 1.052828 0.995964 1.269179 1.415906 1.428665 1.133956 1.524710 1.446776 1.252466 1.668745 1.332608 1.627134 1.624057 1.578898 1.230903 1.467434 1.272760 1.701046 1.658185 1.598278 1.292957 1.696114 1.790684 1.473818 1.984983 2.167545 1.717007 1.421875 1.832188 2.022028 1.444356 1.749528 2.058409 1.513300 2.265373 2.523109 1.507551 2.743343 1.490636 1.998063 2.340259 2.480545 2.156015 2.093494 1.670555 1.578337 2.932297 2.894383 2.543102 2.060709 2.282990 2.562610 2.018624 2.786854 2.755928 2.550708 2.785018 2.449133 2.400345 2.225940 2.197330 2.788609 2.653390 2.652192 2.520240 2.790513 3.066619 2.606647 2.729741 2.871670 2.838955 2.674570 2.909229 2.768127 2.858201 2.733276 2.532339 2.829322 2.848965 2.533961 2.827620 2.861115 2.926725 3.005381 2.828927 2.652058 2.792076 2.675721 2.838785 2.776488 3.544738 3.841147 3.459519 2.985169 4.582761 5.192619 57.411426 57.410008 57.417161 57.410295 57.404182 57.390446 57.398837 57.400607 57.393031 57.388086 57.396014 57.387171 80.072242 80.064975 105.851841 105.843507 7.200117876879D+02 PT2136.400S 2018-03-26T23:20:28.000+02:00 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.230308 -0.413394 -0.461516 -0.069135 0.145845 0.286933 -0.525380 0.391722 0.396406 -0.413420 0.130555 -0.376794 -0.488869 0.031063 -0.829684 -0.790729 0.279543 0.308460 0.234954 0.260738 0.256021 0.240768 0.241249 0.261196 0.264238 0.247127 0.244975 0.377438 0.00000 -9.96993 -9.96501 -9.94862 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80010 -18.71624 -14.06622 -14.04524 -9.97673 -9.96993 -9.96501 -9.94862 -9.92546 -9.92318 -9.92274 -9.91873 -9.91753 -9.91075 -9.90253 -9.89235 -0.97908 -0.91644 -0.90486 -0.81094 -0.78097 -0.73734 -0.70731 -0.68936 -0.65949 -0.65274 -0.59109 -0.57457 -0.56430 -0.52214 -0.50530 -0.48882 -0.44916 -0.43527 -0.42227 -0.41591 -0.40551 -0.40000 -0.38926 -0.38920 -0.38094 -0.37440 -0.37174 -0.36400 -0.33733 -0.33303 -0.33090 -0.32233 -0.32067 -0.31353 -0.30704 -0.25445 -0.23395 -0.22881 -0.21259 -0.18674 -0.17863 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85919 0.97161 0.86939 1.31569 1.04672 1.00465 0.45958 0.23715 0.37886 1.13252 0.85925 0.96406 0.93471 0.91054 1.13106 1.33599 0.24132 0.37320 0.54886 1.15909 0.83118 0.82247 0.74942 0.98153 0.99118 1.15981 0.08957 0.18905 0.46069 1.16022 0.82978 0.92508 0.82961 0.74662 1.11729 0.89242 0.01885 0.29074 0.30483 1.17430 0.81375 0.74783 0.48686 0.92997 0.89461 0.79933 -0.04229 -0.20275 0.23878 1.17435 0.81386 0.76260 0.33575 0.82999 0.95176 0.80107 0.01700 -0.14948 0.18998 1.17435 0.81383 0.74800 0.63480 0.91745 0.96537 0.73559 0.13162 0.18214 0.22615 1.17435 0.81387 0.75118 0.47672 0.89823 0.91805 0.78989 -0.10583 -0.30270 0.22290 1.17445 0.81405 0.76924 0.30203 0.86208 0.90285 0.77580 -0.13905 -0.01590 0.20041 1.17432 0.81408 0.74413 0.54397 0.91934 0.91949 0.79707 0.07812 0.14859 0.26796 1.17452 0.81387 0.78267 0.30176 0.92218 0.86428 0.72026 0.03130 0.07240 0.18717 1.17439 0.81399 0.75437 0.57596 0.94002 0.93080 0.73418 0.10654 0.11049 0.21750 1.17432 0.81404 0.74512 0.55596 0.92279 0.90777 0.81005 0.17420 0.07976 0.27321 1.17444 0.81393 0.77199 0.37385 0.89544 0.89119 0.75975 -0.03738 0.04517 0.21434 1.17417 0.81432 0.72230 0.73451 0.87559 0.93629 0.92961 0.15666 0.25568 0.20930 1.17415 0.81431 0.72225 0.72457 0.96085 0.86058 0.92627 0.25800 0.15377 0.20562 0.50963 0.19967 0.49585 0.19217 0.51468 0.25788 0.51142 0.21198 0.51022 0.23867 0.50586 0.25573 0.50576 0.25486 0.50834 0.23023 0.50526 0.21260 0.50541 0.24884 0.50534 0.24887 0.48496 0.14584 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.275369 -0.431505 -0.433980 -0.115432 0.159608 0.273125 -0.529307 0.363342 0.354043 -0.407075 0.129576 -0.358239 -0.457215 0.097308 -0.808429 -0.800371 0.290701 0.311987 0.227435 0.276599 0.251111 0.238407 0.239373 0.261426 0.282138 0.245745 0.245798 0.369201 0.00000 9.12418398e-01 2.41444489e+00 -1.61625815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3191 6.1369 -0.4108 6.5733 -68.9394 -94.0738 -96.8744 10.9652 -0.9850 0.0953 17.6898 -7.4446 -10.2452 10.9652 -0.9850 0.0953 35.8020 63.9137 -21.2719 -18.2940 58.3171 -9.5749 -1.1275 -3.5525 -11.0018 0.7634 -4029.1642 -1122.8131 -121.0196 -222.2065 42.5789 74.1844 34.6288 43.9639 28.0799 -870.1878 -868.1261 -202.6231 8.2975 6.7513 3.2651 0 -723.4817245 9.0E-9 2.965E-5 13.1519234,-5.534864,-7.6170594,8.152358,-0.7322979,0.0708346 C01 [X(C12H12N2O2)] 0.9124184 2.4144449 -0.1616258 @ 0.000014837 0.000059847 -0.000010540 -0.000085322 -0.000078381 0.000009517 0.000034153 0.000064438 0.000009898 0.000089333 0.000057307 -0.000042239 0.000000671 0.000021825 -0.000003774 -0.000033978 -0.000063262 0.000007570 -0.000054262 0.000030556 -0.000001316 -0.000019178 -0.000035477 0.000009566 0.000023891 -0.000044822 0.000007700 0.000004638 0.000027000 0.000008888 -0.000008101 -0.000067373 -0.000007332 0.000007681 -0.000004881 0.000002973 0.000018429 0.000029724 -0.000006773 0.000012196 -0.000016280 0.000031072 -0.000066875 0.000004646 0.000005118 0.000031214 0.000071986 -0.000011431 0.000003665 -0.000019887 -0.000011892 -0.000007244 -0.000010431 0.000008077 -0.000010823 -0.000005478 0.000005875 0.000001934 0.000008616 0.000001848 -0.000012911 -0.000003278 -0.000001142 0.000010315 -0.000004221 0.000004211 0.000014599 -0.000003355 0.000007495 0.000016476 0.000001705 0.000007142 0.000003633 -0.000018490 -0.000010652 0.000010763 -0.000017888 -0.000011186 -0.000008732 -0.000017959 -0.000016719 0.000008997 0.000033813 0.000008045 204.1405999999999 AuxInfo=1/0/N:15,16,12,10,13,7,9,14,8,5,6,11,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28O1ONN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;;s3s5;s5;s7;s3;s6;s1s5;s8s10;s9s11;s4s8;s9;s14;s7;s3;s10;s12;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000283818 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,12,10,13,7,9,14,8,5,6,11,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28O1ONN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;;s3s5;s5;s7;s3;s6;s1s5;s8s10;s9s11;s4s8;s9;s14;s7;s3;s10;s12;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4613.inp" -scrdir="/scratch/" chk=000283818-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 000283818 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000035 0.016692 0.004358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.912816e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.1879405599 184 432 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:15,16,12,10,13,7,9,14,8,5,6,11,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28O1ONN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;;s3s5;s5;s7;s3;s6;s1s5;s8s10;s9s11;s4s8;s9;s14;s7;s3;s10;s12;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.488751 0.000000 4.150815 7.848286 0.000000 6.497882 1.464447 6.422108 0.000000 2.428142 6.121576 2.436709 4.849463 0.000000 3.707834 6.462234 1.400549 5.049602 1.425138 0.000000 2.888968 4.832977 3.724451 3.679295 1.416457 2.448954 0.000000 4.299773 3.686985 4.250857 2.379953 2.469532 2.850399 1.411042 0.000000 3.671781 8.811230 1.394033 7.439911 2.847543 2.451651 4.263661 5.129375 0.000000 4.894030 5.653185 2.457473 4.190383 2.467275 1.424502 2.824033 2.466334 3.749399 0.000000 1.280745 7.354992 2.870070 6.183474 1.493652 2.536451 2.524161 3.831127 2.499539 3.839934 0.000000 5.119573 4.256507 3.727121 2.793386 2.833910 2.443107 2.441671 1.434652 4.894637 1.397025 4.327554 0.000000 2.414260 8.605134 2.405128 7.341837 2.493090 2.839465 3.805670 4.962184 1.384665 4.263714 1.463245 5.122376 0.000000 5.239024 2.309842 5.739560 1.325474 3.832853 4.339103 2.523139 1.488707 6.586368 3.827721 5.045740 2.543107 6.304614 0.000000 4.973429 10.235690 2.464092 8.835189 4.354834 3.787344 5.769453 6.573809 1.511460 4.914957 3.912068 6.185308 2.559694 8.047374 0.000000 5.084132 2.727785 6.625836 2.514725 4.388416 5.263868 2.973030 2.600312 7.235936 5.066639 5.266432 3.918439 6.673707 1.513220 8.742474 0.000000 2.508715 4.987617 4.571958 4.084884 2.137299 3.416885 1.094705 2.199110 4.861094 3.917621 2.668663 3.455447 4.111413 2.781770 6.366669 2.627346 0.000000 5.172357 8.267678 1.021568 6.810617 3.354396 2.089137 4.533833 4.828108 2.089960 2.637059 3.891616 4.025249 3.322343 6.297595 2.592872 7.328717 5.460945 0.000000 5.858938 6.291725 2.703255 4.838587 3.461284 2.189671 3.921326 3.459924 4.095483 1.097295 4.723421 2.166109 4.892006 4.707914 4.992990 6.041912 5.014841 2.445564 0.000000 6.188960 3.847901 4.620041 2.438210 3.927445 3.439209 3.426102 2.179062 5.870197 2.166879 5.421058 1.093647 6.189360 2.737886 7.080933 4.242820 4.359057 4.746490 2.500778 0.000000 2.671304 9.533559 3.394902 8.319693 3.486182 3.932335 4.701610 5.943809 2.147304 5.356480 2.194928 6.193992 1.092917 7.223983 2.790977 7.445378 4.826426 4.225457 5.964142 7.268060 0.000000 5.643687 10.516202 2.776312 9.096973 4.842014 4.115814 6.223860 6.914664 2.175708 5.086325 4.553010 6.399735 3.290627 8.390375 1.107035 9.168637 6.886687 2.647868 5.019194 7.222974 3.563465 0.000000 5.634410 10.518599 2.784142 9.100148 4.840762 4.120734 6.222350 6.916536 2.175294 5.094980 4.546483 6.406009 3.282876 8.391611 1.107084 9.167429 6.882442 2.662403 5.032097 7.231053 3.551404 1.788529 0.000000 4.990462 10.952963 3.389707 9.592611 4.902728 4.600212 6.307127 7.266576 2.156441 5.839695 4.134590 7.039532 2.673542 8.706415 1.100238 9.253571 6.751667 3.663145 6.018286 7.989749 2.448046 1.784274 1.784316 0.000000 6.137870 2.243150 7.664055 2.655303 5.472956 6.284999 4.056515 3.517793 8.319604 5.955767 6.363006 4.703918 7.772581 2.162035 9.823014 1.098881 3.713990 8.324890 6.866578 4.819691 8.538098 10.231585 10.230422 10.348848 0.000000 4.674658 3.497968 6.576270 3.233945 4.271962 5.274054 2.932966 2.892724 7.063097 5.257604 4.977041 4.249290 6.398549 2.164264 8.564455 1.105268 2.398166 7.339510 6.271856 4.704651 7.100225 9.113244 8.934798 9.006613 1.793068 0.000000 4.679433 3.496352 6.577354 3.232952 4.274429 5.274872 2.936215 2.893495 7.065249 5.256821 4.980633 4.248142 6.401689 2.164245 8.566953 1.105379 2.403877 7.340158 6.270353 4.702230 7.103902 8.940299 9.114534 9.007598 1.793047 1.779845 0.000000 8.320341 0.991146 8.296993 1.929959 6.776747 6.944632 5.569289 4.307641 9.355933 5.974428 8.088289 4.595764 9.269710 3.082969 10.731407 3.702446 5.842677 8.611476 6.464816 3.964400 10.239351 10.959184 10.962650 11.511028 3.222126 4.448530 4.447270 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,12,10,13,7,9,14,8,5,6,11,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28O1ONN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;;s3s5;s5;s7;s3;s6;s1s5;s8s10;s9s11;s4s8;s9;s14;s7;s3;s10;s12;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3213465 0.2647380 0.2211692 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6483 LenP2D= 21758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.20D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.178341734886 -722.496147790669 0.682193944217 -723.190517495945 -0.694369705276 -723.451464419916 -0.260946923971 -723.466525898193 -0.015061478278 -723.480509130039 -0.013983231845 -723.481404001187 -0.000894871148 -723.481660118803 -0.000256117616 -723.481698745442 -0.000038626639 -723.481719421796 -0.000020676354 -723.481759984556 -0.000040562760 -723.481785755212 -0.000025770656 -723.481788431105 -0.000002675893 -723.481745362117 0.000043068988 -723.481745361979 0.000000000138 -723.481745491066 -0.000000129087 -723.481745545046 -0.000000053980 -723.481745558116 -0.000000013071 -723.481745559623 -0.000000001507 -723.481745559623 0.000000000000 -723.481745559684 -0.000000000061 -723.481745559655 0.000000000029 -723.481745560 22 7.200116045086e+02 -3.703718310917e+03 1.252037020289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022822. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 7.68D+02 1.64D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 2.54D+02 3.11D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 1.17D+00 1.63D-01. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 6.34D-04 3.11D-03. 63 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 1.12D-07 3.66D-05. 15 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 9.90D-12 3.06D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.93D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 416 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.340 8.150 165.907 -0.007 -0.002 68.766 505.206 29.013 421.577 -0.095 0.039 106.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1447.800S 2018-03-26T23:26:42.000+02:00 -18.80010 -18.71625 -14.06622 -14.04524 -9.97674 -9.96993 -9.96501 -9.94863 -9.92546 -9.92319 -9.92274 -9.91874 -9.91754 -9.91076 -9.90253 -9.89235 -0.97908 -0.91645 -0.90486 -0.81094 -0.78098 -0.73734 -0.70731 -0.68936 -0.65949 -0.65274 -0.59110 -0.57457 -0.56431 -0.52215 -0.50530 -0.48882 -0.44916 -0.43528 -0.42227 -0.41592 -0.40551 -0.40001 -0.38926 -0.38920 -0.38094 -0.37441 -0.37174 -0.36401 -0.33733 -0.33304 -0.33091 -0.32233 -0.32068 -0.31353 -0.30705 -0.25445 -0.23395 -0.22881 -0.21259 -0.18674 -0.17864 -0.08042 -0.07242 -0.03229 -0.00876 0.02127 0.02943 0.05710 0.07231 0.07743 0.09624 0.10770 0.11360 0.12929 0.13153 0.13252 0.14452 0.15546 0.15586 0.15753 0.17080 0.18317 0.18456 0.19665 0.20021 0.21914 0.23084 0.23895 0.24678 0.25095 0.25392 0.26080 0.26883 0.27827 0.28073 0.28835 0.29501 0.31333 0.31659 0.32279 0.32812 0.33128 0.34668 0.35379 0.35930 0.36930 0.37247 0.38126 0.39049 0.41011 0.41281 0.41856 0.42025 0.43803 0.44868 0.45074 0.45605 0.46602 0.47885 0.49034 0.51292 0.52202 0.54678 0.55887 0.57044 0.58416 0.58757 0.60082 0.62350 0.62949 0.63819 0.65595 0.66787 0.67537 0.68154 0.72934 0.76563 0.79802 0.80064 0.80224 0.83431 0.84411 0.84725 0.87653 0.89981 0.92337 0.94671 0.95105 0.96907 0.99147 1.00310 1.01069 1.03993 1.05590 1.07083 1.07980 1.08641 1.09852 1.14391 1.15231 1.17301 1.20601 1.23127 1.25167 1.30271 1.32433 1.35503 1.42048 1.43595 1.46093 1.63778 1.70966 22.28604 22.46477 22.51810 22.54429 22.58839 22.61645 22.62914 22.64493 22.69143 22.72330 22.74107 22.79515 31.47864 31.48728 41.44988 41.58723 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.275338 -0.431501 -0.433931 -0.115414 0.159686 0.273060 -0.529271 0.363309 0.353921 -0.407126 0.129487 -0.358177 -0.457147 0.097252 -0.808392 -0.800395 0.290716 0.311985 0.227454 0.276591 0.251120 0.238400 0.239372 0.261419 0.282147 0.245763 0.245810 0.369201 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 O O N N C C C C C C C C C C C C -0.275338 -0.062300 -0.121946 -0.115414 0.159686 0.273060 -0.238555 0.363309 0.353921 -0.179672 0.129487 -0.081587 -0.206028 0.097252 -0.069201 -0.026675 0.00000 9.37934150e-01 -2.40999762e+00 1.10243922e-03 2.72339777e+02 8.15008163e+00 1.65907177e+02 -7.12766564e-03 -1.56197199e-03 6.87660885e+01 0.0006 0.0007 0.0008 4.3274 8.7215 14.1258 42.1571 54.8916 92.5390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1468 54.8811 92.5096 116.2283 137.4719 150.9416 162.3604 191.7890 241.8794 253.6416 254.9374 321.8937 345.5643 351.7935 426.6392 428.9052 432.4057 487.6499 494.5526 510.9293 543.8701 577.8063 578.1387 583.0728 596.0091 650.7630 705.8850 711.3842 775.6052 809.3217 835.8274 860.8232 864.4175 905.7893 954.0641 975.2641 985.2242 986.0116 1007.4301 1038.0811 1049.2873 1072.3056 1100.7339 1146.0145 1179.3716 1238.7105 1253.8298 1271.4741 1286.3435 1340.7388 1358.4736 1385.0113 1395.1511 1403.5983 1423.0633 1456.4138 1464.0640 1468.3157 1480.7894 1487.1768 1499.6759 1547.3125 1574.0772 1597.7905 1618.0882 1644.3199 2976.6835 2993.9925 3051.1550 3070.2392 3116.6182 3117.6138 3135.2517 3157.4679 3169.7588 3177.1008 3544.5337 3572.2419 4.2742 4.1290 1.0886 5.4000 5.4632 1.6179 1.7655 3.4458 6.3293 6.1404 3.7373 4.0432 3.4178 4.3951 1.6119 4.7161 2.4834 4.9391 6.8411 2.7018 6.6400 5.0526 3.7631 1.8589 1.6620 5.5285 3.6227 4.5510 3.1685 4.9343 1.5063 1.5311 5.4193 5.3270 1.4595 3.2208 2.3478 1.3443 1.6267 1.5880 1.5165 1.8282 3.7074 1.5540 1.6835 1.7322 1.6333 1.5943 2.2817 2.5471 2.3189 2.6172 1.5005 1.3313 4.8675 1.3818 1.0964 1.0438 1.0466 2.1755 4.1749 7.9072 4.5761 4.8573 6.5215 6.0751 1.0395 1.0390 1.0979 1.0972 1.0961 1.0905 1.0971 1.0907 1.0946 1.0926 1.0773 1.0673 0.0045 0.0073 0.0055 0.0430 0.0608 0.0217 0.0274 0.0747 0.2182 0.2327 0.1431 0.2468 0.2405 0.3205 0.1729 0.5112 0.2736 0.6920 0.9858 0.4155 1.1572 0.9939 0.7411 0.3723 0.3478 1.3794 1.0635 1.3570 1.1230 1.9042 0.6200 0.6685 2.3858 2.5751 0.7827 1.8049 1.3427 0.7700 0.9727 1.0083 0.9837 1.2385 2.6466 1.2025 1.3796 1.5660 1.5129 1.5186 2.2245 2.6976 2.5213 2.9580 1.7208 1.5453 5.8077 1.7269 1.3846 1.3259 1.3521 2.8348 5.5321 11.1540 6.6804 7.3060 10.0601 9.6777 5.4265 5.4876 6.0220 6.0936 6.2727 6.2447 6.3537 6.4069 6.4795 6.4980 7.9744 8.0247 0.5287 4.0432 0.0035 4.4389 0.0016 0.0103 0.0142 0.0197 0.1635 0.2492 0.6297 5.4666 23.6335 4.1116 75.7533 3.8068 45.9434 14.3390 12.1403 6.9456 0.2211 12.2634 4.2306 74.5478 11.9915 17.3128 8.2780 14.3988 0.3117 16.9453 48.6461 38.8624 40.2210 94.6639 13.7532 38.4502 61.8766 0.0632 4.0990 0.5069 9.3404 1.4972 4.7012 34.8613 2.5804 124.8246 10.9306 21.8727 5.3249 2.6507 7.1731 21.1410 53.5893 23.6340 2.0168 87.4465 16.3118 17.9990 21.0359 15.9353 190.4063 131.1887 16.6266 35.0295 60.3916 163.7830 29.7966 7.4587 16.5686 11.4164 7.3145 17.8453 8.5333 5.7587 4.2937 4.7301 44.7297 88.5714 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 -0.04 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 -0.06 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