Gaussian 09 GINC-KIMIK2019 CBGUSER 000232912 EM64L-G09RevD.01 15-Dec-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 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,10,11,7,13,14,9,16,8,12,15,6,5,3,2,4,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:32OO1O1O1NN2CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s8;s5;s10s12;s11s12;s1s2s9;s3s5;s16;s1;s7;s7;s9;s9;s10;s11;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13201.inp" -scrdir="/scratch/" chk=000232912.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 000232912 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 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 5 5 5 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 16 17 17 17 18 18 18 15 18 15 16 6 6 12 16 8 9 19 20 10 11 15 21 22 13 23 14 24 13 14 25 26 17 27 28 29 30 31 32 1.3799 1.4521 1.2073 1.2055 1.1876 1.3629 1.4632 1.4713 1.5037 1.5333 1.1105 1.1134 1.4034 1.4035 1.5026 1.1125 1.1137 1.3954 1.09 1.3953 1.0897 1.4039 1.4034 1.09 1.0913 1.491 1.1026 1.1028 1.1021 1.094 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 12 4 8 8 8 9 9 19 7 7 10 7 7 7 15 15 21 8 8 13 8 8 14 5 5 13 10 10 12 11 11 12 1 1 2 3 3 5 16 16 16 27 27 28 1 1 1 30 30 31 1 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 12 16 16 5 9 19 20 19 20 20 10 11 11 15 21 22 21 22 22 13 23 23 14 24 24 13 14 14 12 25 25 12 26 26 2 9 9 5 17 17 27 28 29 28 29 29 30 31 32 31 32 32 116.9724 123.7973 117.4378 118.7632 119.6756 110.4811 110.693 110.9501 110.1303 109.7547 104.6887 120.19 120.2349 119.5746 110.8736 110.8834 110.5469 110.6824 108.6971 104.9837 120.499 120.0246 119.4762 120.5287 120.0415 119.4296 119.2005 120.046 120.7508 119.3322 120.0342 120.6312 119.3137 120.2106 120.4607 121.8348 108.1662 129.9973 118.4086 125.268 116.3233 110.5352 112.4064 112.3231 107.5571 107.5482 106.187 108.7749 102.7724 110.2824 111.9615 110.7443 111.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 12 16 6 6 16 16 6 6 12 12 9 9 19 19 20 20 8 8 8 19 19 19 20 20 20 7 7 11 11 7 7 10 10 7 7 21 21 22 22 8 8 23 23 8 8 24 24 5 5 14 14 5 5 13 13 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 18 18 18 6 6 12 12 12 12 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 2 9 30 31 32 4 4 13 14 13 14 3 17 3 17 10 11 10 11 10 11 15 21 22 15 21 22 15 21 22 13 23 13 23 14 24 14 24 1 2 1 2 1 2 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 27 28 29 27 28 29 -1.6305 177.9466 -74.0517 167.1267 47.5804 -0.8094 179.671 50.2229 -129.1891 -130.2635 50.3245 171.8477 -8.2637 -7.6968 172.1917 -92.2446 87.4834 145.493 -34.7791 29.7166 -150.5555 173.1672 -63.4614 52.5485 -64.2407 59.1307 175.1406 50.5049 173.8763 -70.1138 179.8889 -0.2396 0.1591 -179.9694 -179.5978 0.5779 0.1319 -179.6925 148.7501 -31.7189 25.2632 -155.2058 -89.5407 89.9903 -0.3143 -179.7543 179.8135 0.3735 -0.26 -178.8577 179.5654 0.9677 -179.2238 0.2128 0.184 179.6205 179.5045 -1.9013 0.1018 178.6959 0.3831 -119.8072 120.5059 -179.4969 60.3128 -59.3741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7687 LenP2D= 24931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.65D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00129 0.00332 0.00758 0.00788 0.00877 0.00889 0.01088 0.01502 0.01734 0.01966 0.02029 0.02075 0.02083 0.02099 0.02108 0.02112 0.02149 0.02459 0.03562 0.03687 0.04219 0.04473 0.05300 0.05508 0.07265 0.07656 0.09080 0.09372 0.10190 0.10538 0.11090 0.12721 0.13057 0.15077 0.15921 0.16001 0.16004 0.16014 0.16048 0.16081 0.16142 0.16362 0.16659 0.21096 0.21950 0.22036 0.22738 0.23263 0.24214 0.24941 0.24985 0.25159 0.25309 0.26112 0.26575 0.27520 0.29106 0.30822 0.32161 0.32218 0.32250 0.32306 0.32469 0.32566 0.33007 0.33411 0.33418 0.33500 0.34257 0.34277 0.34447 0.34682 0.34817 0.34839 0.34900 0.36986 0.39897 0.40216 0.41684 0.41920 0.44226 0.45397 0.45775 0.45826 0.47562 0.48714 0.76784 1.00640 1.15062 RFO step: Lambda=-4.13719481D-08. 1 2 0.00086180 0.00000085 0.00000040 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.64128 2.80561 2.36662 2.37026 2.38909 2.74057 2.73268 2.73256 2.87206 2.93059 2.08904 2.08723 2.68093 2.68108 2.87325 2.08690 2.09433 2.66316 2.07211 2.66228 2.07195 2.67371 2.67324 2.06664 2.06632 2.86741 2.07889 2.08425 2.08385 2.08431 2.07633 2.08414 2.01877 2.15481 1.98804 2.13968 2.00742 1.94522 1.92753 1.93600 1.89970 1.89315 1.85971 2.10769 2.11092 2.06424 1.95771 1.94851 1.91907 1.90438 1.88102 1.84880 2.11645 2.08471 2.08198 2.11579 2.08568 2.08168 2.08889 2.09416 2.10003 2.08437 2.09936 2.09938 2.08546 2.10304 2.09447 2.14585 1.92893 2.20831 2.08836 2.15947 2.03535 1.87940 1.94315 1.94437 1.91748 1.91812 1.86169 1.92425 1.82818 1.92394 1.94094 1.90451 1.94128 -0.02390 3.10375 -1.04986 -3.13944 1.05391 -0.02047 -3.12414 0.96213 -2.16391 -2.22062 0.93653 3.12250 -0.02113 0.01846 -3.12517 -1.54680 1.56655 2.62246 -0.54738 0.56461 -2.60522 3.05748 -1.08204 0.96467 -1.09563 1.04804 3.09476 0.92121 3.06488 -1.17159 3.11203 -0.03952 -0.00206 3.12958 -3.10761 0.04305 0.00643 -3.12610 2.82467 -0.33149 0.65627 -2.49989 -1.34367 1.78335 -0.00027 3.12829 -3.13193 -0.00336 -0.00838 -3.12758 3.12417 0.00496 -3.12762 0.02700 -0.00164 -3.13020 3.13183 -0.03204 0.00590 3.12521 0.01525 -2.08767 2.11970 -3.12422 1.05604 -1.01976 0.00007 -0.00005 -0.00006 -0.00006 0.00009 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 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-0.00068 -0.00068 -0.00066 -0.00065 0.00034 0.00021 0.00020 0.00033 0.00020 0.00019 0.00036 0.00023 0.00022 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00205 0.00206 0.00212 0.00212 0.00225 0.00225 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00007 0.00006 0.00006 -0.00001 -0.00001 -0.00005 -0.00003 0.00003 0.00005 -0.00003 -0.00006 -0.00002 -0.00001 -0.00005 0.00000 0.00003 -0.00006 -0.00006 -0.00002 0.00004 0.00002 -0.00001 -0.00008 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00009 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00006 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00006 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00040 -0.00037 -0.00038 -0.00008 0.00016 0.00015 0.00002 -0.00011 -0.00024 -0.00024 -0.00030 -0.00001 -0.00006 -0.00040 -0.00038 -0.00039 -0.00037 -0.00038 -0.00036 0.00019 0.00016 0.00012 0.00021 0.00018 0.00014 0.00018 0.00015 0.00011 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00030 0.00035 0.00036 0.00041 0.00035 0.00039 -0.00009 -0.00001 -0.00007 0.00001 0.00003 0.00000 0.00005 0.00002 0.00001 -0.00007 0.00015 0.00007 0.00001 0.00004 -0.00012 -0.00009 0.00004 0.00010 0.00007 0.00010 0.00015 0.00013 0.00025 -0.00020 -0.00006 -0.00007 0.00007 0.00031 -0.00011 0.00005 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00004 -0.00011 -0.00002 0.00002 -0.00003 -0.00001 0.00006 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00005 0.00013 -0.00012 0.00008 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00001 -0.00005 -0.00013 0.00018 -0.00002 0.00013 -0.00012 0.00003 -0.00007 0.00000 0.00000 0.00002 0.00002 0.00006 0.00007 0.00011 -0.00011 -0.00007 -0.00004 0.00012 0.00016 -0.00134 -0.00128 -0.00132 -0.00014 0.00000 0.00014 0.00008 -0.00002 -0.00008 -0.00013 -0.00020 0.00001 -0.00006 -0.00108 -0.00106 -0.00107 -0.00105 -0.00104 -0.00102 0.00053 0.00037 0.00032 0.00054 0.00037 0.00033 0.00055 0.00038 0.00033 0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00004 0.00236 0.00240 0.00248 0.00253 0.00259 0.00264 -0.00009 -0.00002 -0.00007 0.00000 0.00001 -0.00004 0.00000 -0.00004 0.00007 0.00000 0.00013 0.00006 -0.00003 0.00002 -0.00009 -0.00004 0.00001 0.00003 0.00005 0.00009 0.00011 0.00013 2.64153 2.80542 2.36655 2.37019 2.38916 2.74088 2.73257 2.73261 2.87208 2.93055 2.08904 2.08723 2.68093 2.68107 2.87320 2.08692 2.09431 2.66315 2.07211 2.66228 2.07195 2.67373 2.67325 2.06665 2.06633 2.86741 2.07888 2.08426 2.08384 2.08433 2.07635 2.08416 2.01876 2.15481 1.98799 2.13972 2.00731 1.94520 1.92755 1.93596 1.89969 1.89321 1.85970 2.10772 2.11089 2.06423 1.95774 1.94846 1.91920 1.90427 1.88110 1.84872 2.11644 2.08471 2.08199 2.11579 2.08570 2.08167 2.08891 2.09418 2.09999 2.08440 2.09939 2.09932 2.08549 2.10302 2.09446 2.14580 1.92880 2.20849 2.08835 2.15961 2.03523 1.87942 1.94308 1.94437 1.91748 1.91814 1.86172 1.92431 1.82825 1.92405 1.94082 1.90444 1.94124 -0.02378 3.10391 -1.05120 -3.14072 1.05258 -0.02061 -3.12414 0.96227 -2.16383 -2.22064 0.93645 3.12237 -0.02133 0.01847 -3.12522 -1.54788 1.56549 2.62139 -0.54842 0.56357 -2.60624 3.05801 -1.08168 0.96499 -1.09509 1.04841 3.09508 0.92176 3.06526 -1.17126 3.11207 -0.03950 -0.00205 3.12957 -3.10760 0.04306 0.00646 -3.12606 2.82703 -0.32908 0.65875 -2.49736 -1.34108 1.78599 -0.00037 3.12827 -3.13200 -0.00336 -0.00837 -3.12762 3.12417 0.00492 -3.12755 0.02700 -0.00151 -3.13014 3.13180 -0.03202 0.00581 3.12517 0.01527 -2.08764 2.11976 -3.12413 1.05615 -1.01964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000015 0.005171 0.000861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.270334e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 16 17 17 17 18 18 18 15 18 15 16 6 6 12 16 8 9 19 20 10 11 15 21 22 13 23 14 24 13 14 25 26 17 27 28 29 30 31 32 1.3977 1.4847 1.2524 1.2543 1.2643 1.4502 1.4461 1.446 1.5198 1.5508 1.1055 1.1045 1.4187 1.4188 1.5205 1.1043 1.1083 1.4093 1.0965 1.4088 1.0964 1.4149 1.4146 1.0936 1.0934 1.5174 1.1001 1.1029 1.1027 1.103 1.0987 1.1029 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 12 4 8 8 8 9 9 19 7 7 10 7 7 7 15 15 21 8 8 13 8 8 14 5 5 13 10 10 12 11 11 12 1 1 2 3 3 5 16 16 16 27 27 28 1 1 1 30 30 31 1 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 12 16 16 5 9 19 20 19 20 20 10 11 11 15 21 22 21 22 22 13 23 23 14 24 24 13 14 14 12 25 25 12 26 26 2 9 9 5 17 17 27 28 29 28 29 29 30 31 32 31 32 32 115.6671 123.4617 113.9061 122.5949 115.0165 111.4527 110.4394 110.9246 108.8451 108.4696 106.5537 120.7619 120.9469 118.272 112.1683 111.6414 109.9545 109.1131 107.7742 105.9284 121.2636 119.4453 119.2887 121.2259 119.5007 119.2714 119.6844 119.9865 120.3231 119.4257 120.2845 120.2856 119.4881 120.4954 120.004 122.9482 110.5195 126.5268 119.6542 123.7287 116.617 107.6814 111.3345 111.4039 109.8632 109.9004 106.6671 110.2513 104.7468 110.2336 111.2074 109.1205 111.2273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 15 12 16 6 6 16 16 6 6 12 12 9 9 19 19 20 20 8 8 8 19 19 19 20 20 20 7 7 11 11 7 7 10 10 7 7 21 21 22 22 8 8 23 23 8 8 24 24 5 5 14 14 5 5 13 13 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 15 15 18 18 18 6 6 12 12 12 12 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 2 9 30 31 32 4 4 13 14 13 14 3 17 3 17 10 11 10 11 10 11 15 21 22 15 21 22 15 21 22 13 23 13 23 14 24 14 24 1 2 1 2 1 2 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 27 28 29 27 28 -1.3693 177.8316 -60.1525 -179.8769 60.3843 -1.173 -179.0001 55.1258 -123.9829 -127.2322 53.6591 178.9061 -1.2105 1.0578 -179.0588 -88.6251 89.7567 150.2558 -31.3624 32.3499 -149.2683 175.1805 -61.9966 55.2718 -62.7748 60.0481 177.3165 52.7816 175.6045 -67.1271 178.3062 -2.2642 -0.118 179.3115 -178.0529 2.4666 0.3683 -179.1122 161.8416 -18.9929 37.6014 -143.2331 -76.9869 102.1786 -0.0157 179.2378 -179.4461 -0.1926 -0.48 -179.1973 179.0017 0.2844 -179.1994 1.5471 -0.0938 -179.3473 179.4408 -1.8355 0.3379 179.0616 0.8739 -119.6149 121.4501 -179.0044 60.5069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:17,18,10,11,7,13,14,9,16,8,12,15,6,5,3,2,4,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:32OO1O1O1NN2CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s8;s5;s10s12;s11s12;s1s2s9;s3s5;s16;s1;s7;s7;s9;s9;s10;s11;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262507 0.000000 9.410312 9.222314 0.000000 8.762822 8.789503 4.498429 0.000000 8.678780 8.571257 2.303381 2.206941 0.000000 9.272178 9.254862 3.502951 1.187579 1.362924 0.000000 3.623403 2.938284 6.284238 6.359961 5.762144 6.608160 0.000000 4.795094 4.377845 4.912269 4.979678 4.258465 5.135405 1.503713 0.000000 2.335494 2.459080 7.254727 6.666164 6.453522 7.103681 1.533301 2.495124 0.000000 5.667981 5.033818 4.877227 4.125071 3.750363 4.414295 2.520498 1.403355 3.348297 0.000000 5.399955 5.379453 4.015963 4.890658 3.756789 4.802629 2.521188 1.403498 3.305486 2.425578 0.000000 7.299994 7.123518 2.762315 2.770945 1.463169 2.493388 4.299071 2.795366 5.041153 2.416008 2.415301 0.000000 6.878183 6.413330 3.949356 2.914732 2.473033 3.074812 3.805794 2.429845 4.564386 1.395375 2.804307 1.403853 0.000000 6.655463 6.689089 2.813200 3.926991 2.483238 3.612032 3.806445 2.430279 4.531101 2.804974 1.395317 1.403355 2.440258 0.000000 1.379867 1.207271 8.638388 8.098140 7.921476 8.573061 2.500093 3.823052 1.502557 4.615741 4.672267 6.492350 5.923851 5.966869 0.000000 9.663554 9.516951 1.205456 3.517865 1.471332 2.422894 6.608494 5.139664 7.456764 4.829937 4.401157 2.525372 3.655871 3.065524 8.899054 0.000000 11.070676 10.941067 2.398254 3.952099 2.516611 2.769470 8.054610 6.570776 8.863892 6.127549 5.873181 3.856597 4.843156 4.516645 10.320502 1.490965 0.000000 1.452148 2.688949 10.803331 10.163990 10.111121 10.701073 4.852502 6.141631 3.700133 6.979561 6.787444 8.719038 8.239786 8.074677 2.414629 11.087599 12.503832 0.000000 3.782745 3.134844 6.379513 7.128702 6.246166 7.235221 1.110533 2.162084 2.180903 3.375966 2.693534 4.806610 4.543024 4.059629 2.791531 6.891356 8.373349 4.897232 0.000000 4.006796 2.662179 6.824353 6.753927 6.248242 7.048737 1.113385 2.167493 2.178223 2.675980 3.398804 4.812017 4.048680 4.562567 2.678755 7.111973 8.518714 5.044370 1.760670 0.000000 2.396427 3.289817 7.087244 6.661409 6.377969 7.040303 2.191965 2.790747 1.112477 3.828895 3.124145 5.030789 4.844387 4.303038 2.162412 7.321120 8.723353 3.837784 2.530028 3.108484 0.000000 2.837759 2.985659 7.367173 6.083429 6.225714 6.680539 2.188641 2.699899 1.113741 3.111001 3.645124 4.889329 4.243775 4.649342 2.137990 7.388488 8.715979 4.148717 3.108261 2.595101 1.765985 0.000000 5.625641 4.696175 5.848179 4.676220 4.623117 5.120683 2.728246 2.165212 3.440686 1.089956 3.414905 3.403249 2.152168 3.894929 4.472224 5.743061 6.960424 6.823568 3.698332 2.471368 4.172518 3.046978 0.000000 5.137891 5.335930 4.532630 5.845490 4.632068 5.709573 2.729548 2.165328 3.368757 3.414773 1.089724 3.402038 3.894017 2.151424 4.577557 5.091393 6.557232 6.472039 2.509757 3.730922 2.951183 3.966332 4.317891 0.000000 7.652849 7.077308 4.434508 2.595028 2.694491 2.899773 4.677500 3.416687 5.376186 2.158141 3.894262 2.172115 1.089965 3.429475 6.667879 3.911313 4.841229 8.976203 5.484849 4.744647 5.745620 4.904853 2.477260 4.983977 0.000000 7.307167 7.522313 2.433193 4.371594 2.709103 3.849624 4.681059 3.419406 5.336018 3.896139 2.161071 2.170965 3.429570 1.091296 6.744386 2.860799 4.234364 8.717321 4.763927 5.510624 4.934880 5.531696 4.986088 2.479934 4.332480 0.000000 11.770531 11.614905 2.574231 5.047468 3.454024 3.861868 8.691740 7.245995 9.583224 6.916772 6.450470 4.661459 5.702703 5.125854 11.016487 2.142899 1.102593 13.192520 8.894188 9.164684 9.413506 9.530797 7.775757 7.024346 5.768092 4.696149 0.000000 11.280815 11.345037 3.131153 3.812577 2.831916 2.697397 8.499471 7.005130 9.147113 6.581324 6.255515 4.245030 5.278289 4.863746 10.635257 2.166262 1.102820 12.729300 8.865541 9.040401 8.917103 8.933139 7.428752 6.909077 5.267129 4.499591 1.779194 0.000000 11.462608 11.179288 3.133068 3.878502 2.823597 2.795200 8.353189 6.872102 9.197627 6.219741 6.376706 4.165545 4.877789 5.079372 10.632410 2.164713 1.102134 12.882567 8.758819 8.692845 9.174557 8.965354 6.923050 7.171420 4.637818 4.997574 1.778539 1.763119 0.000000 2.080425 2.867223 11.333600 10.313946 10.459646 10.948580 5.286291 6.546282 4.089625 7.198502 7.342974 9.083706 8.465492 8.587206 2.791166 11.528421 12.911921 1.093994 5.510194 5.321235 4.398700 4.286181 6.895725 7.164511 9.096715 9.309242 13.658897 13.125743 13.215505 0.000000 2.002645 3.718727 11.217749 10.608383 10.560318 11.134016 5.559674 6.752127 4.326767 7.667309 7.225593 9.209918 8.857088 8.472793 3.255090 11.511997 12.915747 1.094912 5.538313 5.905580 4.196093 4.775743 7.614988 6.805881 9.635093 9.014077 13.590384 13.073519 13.362588 1.814274 0.000000 2.100268 2.520635 10.953362 10.674009 10.441900 11.135762 4.903953 6.312572 4.035699 7.211472 6.969600 9.010911 8.526528 8.320428 2.627460 11.332249 12.782462 1.095298 4.761801 4.984638 4.273829 4.661560 7.040580 6.594565 9.288873 8.959471 13.413394 13.089589 13.160093 1.801482 1.815675 0.000000 1.2642555 0.1355945 0.1305254 -14.08442 -10.04045 -10.02877 -9.95733 -9.94801 -9.92296 -9.91979 -9.91871 -9.91826 -9.91472 -9.91290 -9.91219 -9.90928 -1.13210 -1.03245 -1.02054 -0.95016 -0.90742 -0.80179 -0.74723 -0.71174 -0.69622 -0.69426 -0.66785 -0.63710 -0.60021 -0.56833 -0.55430 -0.51743 -0.50593 -0.47329 -0.46705 -0.46647 -0.45936 -0.44609 -0.43054 -0.42725 -0.41650 -0.41373 -0.40617 -0.39929 -0.39326 -0.38827 -0.37855 -0.37291 -0.36937 -0.36365 -0.35080 -0.34893 -0.33291 -0.32369 -0.32205 -0.30604 -0.29996 -0.27849 -0.26148 -0.25015 -0.23868 -0.23622 -0.22429 -0.19066 -0.11111 -0.06118 -0.04711 -0.03795 -0.02855 0.05466 0.07219 0.07886 0.08947 0.09377 0.10167 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7.101313 6.290206 7.324672 1.105475 2.169196 2.175907 3.417138 2.710489 4.866685 4.600797 4.099146 2.808491 7.016841 8.515400 5.056559 0.000000 4.079697 2.663917 6.954069 6.773056 6.295082 7.163080 1.104516 2.174597 2.170305 2.719310 3.419527 4.872473 4.106935 4.604097 2.723688 7.201872 8.653258 5.107309 1.771383 0.000000 2.502865 3.269185 7.382362 6.522768 6.419829 7.064863 2.210825 2.830355 1.104338 3.835318 3.225787 5.094086 4.866707 4.395492 2.151964 7.448678 8.798154 3.958842 2.536893 3.102006 0.000000 2.778783 3.058834 7.605689 6.037974 6.306212 6.772761 2.192337 2.753503 1.108271 3.133331 3.754811 4.985446 4.292808 4.766001 2.137490 7.510695 8.814757 4.129122 3.095709 2.554974 1.766237 0.000000 5.628555 4.828309 5.888198 4.701545 4.639126 5.210503 2.757871 2.178179 3.449525 1.096515 3.431424 3.429897 2.168039 3.917936 4.542415 5.763595 7.036355 6.841683 3.742538 2.518590 4.157041 3.026355 0.000000 5.430124 5.297244 4.763190 5.794552 4.641901 5.758008 2.762823 2.178780 3.474074 3.431686 1.096428 3.429615 3.918793 2.167357 4.675161 5.186612 6.625014 6.757837 2.508332 3.742641 3.103077 4.099708 4.341100 0.000000 7.684909 7.214226 4.397986 2.703748 2.700751 2.999318 4.730400 3.453518 5.415483 2.176362 3.915999 2.181401 1.093620 3.445956 6.754635 3.877555 4.878552 9.028233 5.548459 4.809599 5.758656 4.943270 2.497250 5.012305 0.000000 7.539139 7.537586 2.710726 4.330143 2.701712 3.869140 4.734271 3.454182 5.430168 3.914811 2.178044 2.178019 3.443897 1.093449 6.844459 2.949199 4.260516 8.963820 4.803927 5.552319 5.047439 5.663481 5.011252 2.499848 4.348025 0.000000 11.963649 11.708808 2.548009 5.067078 3.424338 3.802981 8.801308 7.323497 9.683097 6.956847 6.511057 4.659587 5.713420 5.158729 11.147522 2.127585 1.100099 13.409475 9.035970 9.277910 9.512996 9.630254 7.815975 7.096944 5.754831 4.729562 0.000000 11.285506 11.345453 3.168840 3.846136 2.829450 2.662571 8.494719 6.990327 9.116099 6.585236 6.186751 4.204733 5.288984 4.779662 10.628322 2.176377 1.102939 12.763577 8.855751 9.068355 8.846851 8.938911 7.456269 6.820190 5.318125 4.376082 1.803115 0.000000 11.587415 11.352850 3.178778 3.839602 2.815723 2.652860 8.514200 7.002077 9.295594 6.322052 6.473458 4.203199 4.945694 5.140365 10.776400 2.177082 1.102726 13.037066 8.960730 8.886449 9.235356 9.045654 7.033020 7.273208 4.687419 5.039111 1.803351 1.769221 0.000000 2.134106 2.730047 11.593552 10.278314 10.546951 11.054812 5.238734 6.561558 4.118819 7.163989 7.468353 9.176139 8.472111 8.730662 2.733185 11.670905 13.034349 1.102968 5.457344 5.154998 4.540069 4.285249 6.785987 7.349825 9.073021 9.502077 13.789413 13.160768 13.304246 0.000000 2.059602 3.801688 11.798914 10.460385 10.754904 11.226010 5.787728 6.982204 4.456659 7.760168 7.606507 9.438163 8.960757 8.824043 3.317983 11.856981 13.179530 1.098749 5.886051 6.035282 4.429169 4.720293 7.602173 7.322871 9.662557 9.442330 13.930163 13.174067 13.554900 1.816749 0.000000 2.133818 2.716346 11.346738 10.655328 10.601293 11.279884 5.104333 6.502214 4.142916 7.412872 7.157962 9.202171 8.721182 8.501902 2.734549 11.579663 12.996158 1.102882 4.959656 5.226022 4.313177 4.723148 7.253931 6.784429 9.487114 9.132429 13.652716 13.122571 13.401679 1.797162 1.816893 0.000000 1.2335260 0.1322585 0.1266872 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7642 LenP2D= 24722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.12D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -874.466698358491 -873.555705352611 0.910993005880 -874.128932335999 -0.573226983388 -874.646620220787 -0.517687884788 -874.779013129224 -0.132392908437 -874.885705169385 -0.106692040161 -874.898114867323 -0.012409697938 -874.900433684485 -0.002318817162 -874.900923130020 -0.000489445536 -874.901017280222 -0.000094150202 -874.901037340583 -0.000020060361 -874.901044625798 -0.000007285215 -874.900971796904 0.000072828894 -874.900971780168 0.000000016736 -874.900972139868 -0.000000359700 -874.900972252253 -0.000000112384 -874.900972280521 -0.000000028268 -874.900972281929 -0.000000001408 -874.900972282217 -0.000000000288 -874.900972282254 -0.000000000037 -874.900972282275 -0.000000000021 -874.900972282 21 8.719971549937e+02 -4.506773015119e+03 1.528975318077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70092473e-01 1.75931102e-01 -4.39370248e-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 8 8 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 1 1 0.007463486 -0.001623212 -0.018145969 -0.021939527 0.009739710 0.064856751 -0.021567359 0.064518514 0.004706877 -0.079689962 -0.095684054 0.001982462 -0.030071604 0.038675121 0.010297406 0.109091260 0.062197811 -0.009869331 -0.001938690 0.005477196 0.012383019 -0.008516225 0.005270568 0.005314099 0.008226091 -0.002222056 -0.004323179 -0.001401455 -0.003207739 0.003005994 -0.000823326 0.002595241 -0.003174244 0.011912027 -0.002272365 -0.002996509 0.006455840 -0.007403275 0.002992196 0.005382335 0.003695892 -0.008382442 0.020932079 -0.009712549 -0.054287669 0.014685653 -0.060671036 -0.004198993 0.020063589 -0.004407672 -0.002320694 -0.004032234 0.000856007 -0.005664282 0.000128505 -0.002668070 -0.002686375 0.000716459 -0.001723409 -0.005109649 -0.003943435 -0.000901144 0.005471954 -0.001185489 0.003166677 0.002324885 -0.002435788 -0.001483499 0.002994105 -0.002388403 0.003321191 -0.001476354 0.001546560 -0.000939454 0.001599364 0.000160916 -0.000651051 -0.000777080 -0.004712275 0.002098160 0.000356079 -0.002390707 -0.002022848 0.000090024 -0.002181354 -0.002410779 0.000550034 -0.006316571 -0.003677319 0.002559369 -0.006919460 -0.000448503 -0.000979277 -0.004310936 0.002517947 0.002907428 0.109091260 0.023437246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.925947021246 -874.926008695861 -0.000061674615 -874.926008563303 0.000000132558 -874.926052452049 -0.000043888746 -874.926044732760 0.000007719289 -874.926052964985 -0.000008232225 -874.926053023712 -0.000000058727 -874.926053232820 -0.000000209108 -874.926053233444 -0.000000000624 -874.926053233955 -0.000000000511 -874.926053233944 0.000000000011 -874.926053233954 -0.000000000010 -874.926053234 12 8.709154644228e+02 -4.470654654726e+03 1.511649561338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85926 0.95446 0.88920 1.00128 1.24252 1.16596 0.19260 0.45767 0.36869 1.13254 0.85916 0.97719 0.85637 1.26854 1.02405 1.08261 0.39620 0.36383 0.27904 1.13255 0.85912 0.97974 0.86203 1.31723 1.06585 0.98358 0.41161 0.23803 0.35090 1.13273 0.85885 0.99403 0.92383 1.20288 1.09563 0.99646 0.33455 0.30512 0.35671 1.15946 0.83063 0.84348 0.78431 0.97045 0.94381 1.08806 0.14966 0.10905 0.41935 1.16060 0.82943 0.97222 0.86213 1.07800 0.81124 0.76554 0.14907 0.05407 0.23328 1.17424 0.81420 0.72040 0.70007 0.85733 0.91284 0.91319 0.07670 0.20900 0.19127 1.17443 0.81396 0.75849 0.40890 0.90212 0.84307 0.82419 -0.14356 -0.07727 -0.01662 1.17425 0.81415 0.72777 0.64937 0.83986 0.91813 0.92424 0.08337 0.18959 0.17846 1.17438 0.81403 0.75083 0.56410 0.91116 0.85620 0.84826 0.10042 0.17200 0.21256 1.17438 0.81403 0.75102 0.56265 0.91027 0.86706 0.83854 0.09571 0.20432 0.18201 1.17433 0.81414 0.75829 0.33425 0.79117 0.91317 0.88240 -0.12848 -0.02790 0.01166 1.17439 0.81403 0.75560 0.54117 0.92008 0.86384 0.82766 0.10649 0.17447 0.17085 1.17439 0.81400 0.75628 0.54203 0.92076 0.85365 0.83593 0.07661 0.14990 0.20533 1.17469 0.81398 0.80898 0.24909 0.90382 0.72398 0.79372 0.04315 0.16347 0.07260 1.17465 0.81408 0.80432 0.24504 0.89523 0.83254 0.71745 0.07788 0.06545 0.14975 1.17417 0.81429 0.72797 0.70880 0.85104 0.95689 0.93684 0.15024 0.21365 0.21272 1.17437 0.81434 0.75175 0.67323 0.66814 0.97940 0.98122 0.06020 0.20227 0.20010 0.51204 0.26020 0.50964 0.24616 0.50754 0.23274 0.50558 0.23461 0.51500 0.24323 0.51507 0.24469 0.51352 0.23700 0.51306 0.23250 0.50496 0.24804 0.50234 0.24325 0.50261 0.24128 0.50991 0.24817 0.51289 0.25190 0.50983 0.24727 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 O O 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 H H -0.264069 -0.239523 -0.200640 -0.200783 -0.298285 0.084398 -0.569233 0.512288 -0.499190 -0.403949 -0.399986 0.476974 -0.348565 -0.328891 0.252524 0.223608 -0.746622 -0.505022 0.227764 0.244201 0.259714 0.259809 0.241772 0.240237 0.249474 0.254439 0.247005 0.254409 0.256109 0.241918 0.235211 0.242900 0.00000 -4.08726999e-01 -1.76182781e-01 -5.58382377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0389 -0.4478 -1.4193 1.8150 -85.0228 -114.2339 -105.2199 2.6004 7.8228 -9.7868 16.4694 -12.7417 -3.7277 2.6004 7.8228 -9.7868 -28.1827 5.7565 2.8241 -44.3268 -34.0358 -72.4664 25.6531 -3.8330 4.7277 -9.2502 -7419.7768 -835.4602 -433.0154 148.6684 419.1888 -72.0612 -64.7113 7.4310 -37.2613 -1798.1513 -1655.1197 -192.0943 -98.7942 11.3115 -13.5506 0 -874.9260532 3.844E-9 2.947E-5 12.2445981,-9.4731449,-2.7714532,1.9333449,5.816034,-7.2762764 C01 [X(C12H14N2O4)] -0.408727 -0.1761828 -0.5583824 @ -0.000088120 -0.000027661 -0.000052188 0.000010765 -0.000022237 -0.000058601 0.000007395 -0.000060394 -0.000018019 -0.000071631 -0.000063232 0.000002177 -0.000055012 0.000048521 0.000025457 0.000106516 0.000016345 -0.000008766 -0.000001131 0.000008093 0.000000571 0.000007836 0.000003132 -0.000007639 -0.000018201 -0.000012282 -0.000013456 0.000009649 -0.000004097 0.000002589 -0.000008132 -0.000000841 -0.000003979 0.000039221 -0.000012647 -0.000011357 -0.000026347 0.000012390 0.000013242 -0.000006728 -0.000003996 0.000008641 0.000044165 0.000058373 0.000123491 -0.000000316 0.000080976 0.000001953 -0.000003744 -0.000012157 0.000018522 0.000070489 -0.000002996 -0.000005562 -0.000000948 0.000000543 -0.000003413 -0.000000409 0.000001340 -0.000000597 -0.000000469 -0.000002656 0.000000091 0.000002157 -0.000000155 0.000002421 -0.000000526 0.000006705 0.000000880 0.000001135 -0.000003268 -0.000005114 0.000005515 0.000005486 0.000002212 0.000000501 -0.000000892 -0.000005650 -0.000000975 -0.000002807 -0.000003369 -0.000004526 0.000000359 -0.000004418 0.000000515 0.000002487 -0.000000921 -0.000007939 -0.000002087 0.000001527 -0.000005346 -0.000006195 0.000001185 -0.000005359 -0.000004153 -0.000001910 236.13939999999985 AuxInfo=1/0/N:17,18,10,11,7,13,14,9,16,8,12,15,6,5,3,2,4,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:32OO1O1O1NN2CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s8;s5;s10s12;s11s12;s1s2s9;s3s5;s16;s1;s7;s7;s9;s9;s10;s11;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000232912 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,10,11,7,13,14,9,16,8,12,15,6,5,3,2,4,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:32OO1O1O1NN2CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s8;s5;s10s12;s11s12;s1s2s9;s3s5;s16;s1;s7;s7;s9;s9;s10;s11;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14114.inp" -scrdir="/scratch/" chk=000232912-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 000232912 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 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000124 0.000044 0.102784 0.030087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.029736e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.1635847969 208 488 208 66 66 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 32 32 32 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 0 236.13939999999985 AuxInfo=1/0/N:17,18,10,11,7,13,14,9,16,8,12,15,6,5,3,2,4,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:32OO1O1O1NN2CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s8;s5;s10s12;s11s12;s1s2s9;s3s5;s16;s1;s7;s7;s9;s9;s10;s11;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329385 0.000000 9.799952 9.367511 0.000000 8.634017 8.838415 4.615891 0.000000 8.784932 8.641183 2.336429 2.291774 0.000000 9.333157 9.396780 3.589009 1.264253 1.450247 0.000000 3.753092 2.910399 6.466203 6.340324 5.806069 6.700636 0.000000 4.926038 4.396014 5.064989 4.967212 4.286734 5.220862 1.519829 0.000000 2.399003 2.479296 7.494327 6.591395 6.506442 7.169537 1.550801 2.537497 0.000000 5.726196 5.127648 4.945365 4.131607 3.760352 4.494925 2.555030 1.418685 3.375775 0.000000 5.616233 5.380384 4.212362 4.848027 3.762717 4.855324 2.557436 1.418764 3.388538 2.435632 0.000000 7.435303 7.204911 2.848550 2.782973 1.446072 2.550883 4.360239 2.840734 5.113969 2.438681 2.438835 0.000000 6.945566 6.519644 3.979891 2.950455 2.473744 3.155187 3.856382 2.464542 4.608014 1.409286 2.822439 1.414865 0.000000 6.851751 6.720640 3.015772 3.894612 2.477309 3.652510 3.857212 2.463745 4.615078 2.821453 1.408816 1.414615 2.454381 0.000000 1.397704 1.252361 8.891947 8.058068 8.000868 8.670594 2.548765 3.890674 1.520459 4.690883 4.762353 6.592100 6.009046 6.063462 0.000000 9.872465 9.611518 1.254288 3.563411 1.446009 2.427713 6.711346 5.217433 7.572276 4.858711 4.479957 2.536716 3.656076 3.132610 9.039284 0.000000 11.224481 11.058571 2.447288 3.977681 2.521785 2.713845 8.173326 6.664541 8.957453 6.197736 5.938677 3.881691 4.891091 4.556855 10.446629 1.517370 0.000000 1.484667 2.737171 11.199841 10.073858 10.239356 10.794187 4.971989 6.274736 3.775038 7.052381 7.005564 8.872463 8.325741 8.283340 2.440381 11.314576 12.683843 0.000000 3.960767 3.006367 6.591581 7.101313 6.290206 7.324672 1.105474 2.169197 2.175907 3.417138 2.710489 4.866685 4.600797 4.099146 2.808491 7.016842 8.515400 5.056559 0.000000 4.079697 2.663917 6.954069 6.773057 6.295082 7.163081 1.104516 2.174598 2.170306 2.719311 3.419528 4.872473 4.106936 4.604097 2.723688 7.201873 8.653258 5.107309 1.771384 0.000000 2.502865 3.269185 7.382362 6.522767 6.419829 7.064864 2.210825 2.830356 1.104338 3.835318 3.225787 5.094086 4.866706 4.395491 2.151964 7.448678 8.798154 3.958842 2.536893 3.102007 0.000000 2.778782 3.058833 7.605689 6.037974 6.306212 6.772762 2.192338 2.753503 1.108271 3.133331 3.754811 4.985446 4.292808 4.766000 2.137489 7.510695 8.814757 4.129122 3.095709 2.554974 1.766237 0.000000 5.628555 4.828308 5.888199 4.701545 4.639127 5.210504 2.757871 2.178180 3.449525 1.096516 3.431424 3.429897 2.168039 3.917936 4.542415 5.763596 7.036355 6.841682 3.742538 2.518590 4.157041 3.026355 0.000000 5.430124 5.297244 4.763190 5.794552 4.641901 5.758009 2.762823 2.178780 3.474074 3.431686 1.096428 3.429615 3.918793 2.167357 4.675160 5.186613 6.625014 6.757837 2.508332 3.742642 3.103078 4.099708 4.341100 0.000000 7.684908 7.214226 4.397986 2.703747 2.700750 2.999318 4.730400 3.453517 5.415483 2.176362 3.915998 2.181401 1.093620 3.445955 6.754635 3.877555 4.878552 9.028233 5.548458 4.809599 5.758655 4.943270 2.497250 5.012304 0.000000 7.539139 7.537586 2.710726 4.330143 2.701712 3.869141 4.734271 3.454182 5.430168 3.914810 2.178044 2.178019 3.443896 1.093449 6.844459 2.949199 4.260516 8.963820 4.803927 5.552320 5.047439 5.663481 5.011253 2.499848 4.348025 0.000000 11.963649 11.708808 2.548010 5.067078 3.424338 3.802981 8.801308 7.323496 9.683098 6.956847 6.511057 4.659587 5.713420 5.158729 11.147522 2.127585 1.100099 13.409475 9.035970 9.277910 9.512996 9.630254 7.815976 7.096944 5.754831 4.729562 0.000000 11.285506 11.345452 3.168839 3.846136 2.829450 2.662570 8.494719 6.990326 9.116099 6.585236 6.186751 4.204733 5.288984 4.779662 10.628321 2.176376 1.102939 12.763577 8.855750 9.068355 8.846851 8.938911 7.456270 6.820189 5.318124 4.376082 1.803115 0.000000 11.587415 11.352850 3.178778 3.839603 2.815723 2.652860 8.514200 7.002077 9.295595 6.322052 6.473458 4.203200 4.945695 5.140365 10.776400 2.177082 1.102725 13.037067 8.960730 8.886450 9.235356 9.045654 7.033021 7.273208 4.687419 5.039111 1.803350 1.769220 0.000000 2.134105 2.730047 11.593552 10.278314 10.546951 11.054813 5.238734 6.561559 4.118819 7.163989 7.468353 9.176139 8.472111 8.730662 2.733185 11.670906 13.034349 1.102968 5.457344 5.154998 4.540069 4.285249 6.785987 7.349825 9.073021 9.502077 13.789413 13.160767 13.304246 0.000000 2.059602 3.801689 11.798914 10.460385 10.754904 11.226010 5.787729 6.982205 4.456659 7.760168 7.606508 9.438163 8.960757 8.824043 3.317983 11.856981 13.179531 1.098749 5.886051 6.035283 4.429169 4.720294 7.602173 7.322871 9.662557 9.442331 13.930163 13.174068 13.554901 1.816749 0.000000 2.133818 2.716347 11.346738 10.655328 10.601293 11.279885 5.104334 6.502214 4.142916 7.412872 7.157962 9.202171 8.721182 8.501902 2.734549 11.579664 12.996159 1.102882 4.959656 5.226022 4.313177 4.723148 7.253931 6.784429 9.487113 9.132429 13.652716 13.122570 13.401679 1.797162 1.816893 0.000000 C12H14N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:17,18,10,11,7,13,14,9,16,8,12,15,6,5,3,2,4,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:32OO1O1O1NN2CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s8;s8;s5;s10s12;s11s12;s1s2s9;s3s5;s16;s1;s7;s7;s9;s9;s10;s11;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2335261 0.1322585 0.1266872 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= 9316 NPrTT= 48006 LenC2= 7642 LenP2D= 24722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.12D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -874.459567674061 -874.395859698581 0.063707975479 -871.898417185193 2.497442513388 -874.482296302885 -2.583879117692 -874.839157470341 -0.356861167455 -874.850794192162 -0.011636721822 -874.912132489430 -0.061338297268 -874.923223224210 -0.011090734779 -874.925490018614 -0.002266794404 -874.925873172072 -0.000383153458 -874.925883361591 -0.000010189519 -874.925887816341 -0.000004454750 -874.925982200303 -0.000094383961 -874.925945277788 0.000036922514 -874.925984028243 -0.000038750454 -874.925986138355 -0.000002110112 -874.925986463903 -0.000000325548 -874.925986477329 -0.000000013426 -874.925986485792 -0.000000008463 -874.925986486415 -0.000000000623 -874.925986486475 -0.000000000060 -874.925986486490 -0.000000000015 -874.925986486 22 8.709158256889e+02 -4.470655369359e+03 1.511649972387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811929. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.47D-15 1.01D-09 XBig12= 4.47D+02 1.14D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 3.61D+02 4.18D+00. 96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 1.80D+00 1.05D-01. 96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 1.54D-03 4.58D-03. 74 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 2.83D-07 6.58D-05. 11 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 1.50D-11 4.48D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 3.06D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.428 -8.022 143.475 7.127 7.299 115.230 337.837 -26.146 364.307 23.491 18.250 228.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1797.200S 2017-12-15T04:33:26.000+01:00 -18.81879 -18.81287 -18.77553 -18.76697 -14.14155 -14.09031 -10.03833 -10.03434 -9.96447 -9.95489 -9.93116 -9.92628 -9.92574 -9.92414 -9.91966 -9.91938 -9.91483 -9.91339 -1.07862 -1.01326 -0.98806 -0.93568 -0.89163 -0.79702 -0.74381 -0.70983 -0.69423 -0.68598 -0.66438 -0.63829 -0.60372 -0.56998 -0.55908 -0.51770 -0.50683 -0.47510 -0.46246 -0.45624 -0.45043 -0.44007 -0.42988 -0.42196 -0.41529 -0.40715 -0.40039 -0.39809 -0.38927 -0.38523 -0.37707 -0.36904 -0.36264 -0.36227 -0.34827 -0.34398 -0.33041 -0.32470 -0.32395 -0.30877 -0.30685 -0.27485 -0.26330 -0.24743 -0.23698 -0.23460 -0.22669 -0.21348 -0.13744 -0.06900 -0.05473 -0.04814 -0.03889 0.03772 0.05895 0.06999 0.08263 0.08895 0.09408 0.09688 0.10883 0.12080 0.12820 0.13131 0.13984 0.14178 0.14570 0.15264 0.15588 0.16225 0.16504 0.16770 0.17372 0.18218 0.18739 0.18869 0.21045 0.21400 0.22110 0.22364 0.22449 0.24215 0.24653 0.25095 0.26552 0.26853 0.27431 0.27852 0.28908 0.29230 0.30540 0.30963 0.31545 0.32748 0.33955 0.34631 0.35344 0.36359 0.37340 0.37814 0.38483 0.38770 0.39351 0.40024 0.40700 0.41491 0.43338 0.43779 0.44375 0.45116 0.46075 0.47217 0.47662 0.49130 0.51147 0.51792 0.53465 0.54759 0.55032 0.57109 0.61138 0.61488 0.61803 0.62445 0.63531 0.64596 0.65783 0.69653 0.70099 0.71189 0.73736 0.74471 0.76036 0.78618 0.79020 0.81400 0.81976 0.83310 0.83845 0.85435 0.87426 0.88661 0.91076 0.92939 0.93284 0.94288 0.97791 0.99253 1.00175 1.01456 1.03491 1.03830 1.05366 1.05938 1.06349 1.09546 1.10490 1.12105 1.14362 1.16789 1.18724 1.21034 1.28312 1.29757 1.37161 1.39967 1.44013 1.48418 1.60918 1.63313 1.67180 1.69650 22.29764 22.38020 22.39932 22.49784 22.51835 22.56371 22.59473 22.60318 22.63856 22.66362 22.69916 22.76839 31.29549 31.47322 41.46591 41.49251 41.51960 41.53136 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 O O 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 H H -0.264106 -0.239563 -0.200672 -0.200791 -0.298404 0.084418 -0.568956 0.512313 -0.499300 -0.403943 -0.400030 0.477240 -0.348583 -0.329106 0.252627 0.223676 -0.746586 -0.504982 0.227690 0.244123 0.259736 0.259787 0.241764 0.240233 0.249472 0.254454 0.247000 0.254403 0.256096 0.241903 0.235208 0.242880 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 O O O O N N C C C C C C C C C C C C -0.264106 -0.239563 -0.200672 -0.200791 -0.298404 0.084418 -0.097144 0.512313 0.020223 -0.162179 -0.159798 0.477240 -0.099110 -0.074652 0.252627 0.223676 0.010913 0.215008 0.00000 4.10843590e-01 2.69508139e-01 -5.18050532e-01 2.32428150e+02 -8.02170671e+00 1.43474573e+02 7.12659548e+00 7.29920492e+00 1.15230243e+02 -14.9380 -3.5465 -1.3898 -0.0007 -0.0006 0.0004 5.2395 13.9867 30.4666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.6087 13.0135 30.4555 45.2446 52.0172 67.6967 87.2353 90.9621 133.9234 142.2685 147.9058 180.1260 190.5984 228.6152 246.8685 273.0314 315.3578 337.2444 358.8003 403.5293 413.0796 440.0936 460.5951 504.6677 534.1006 566.1370 591.0250 618.6811 635.4072 650.9251 696.9961 736.2742 777.0884 798.8395 817.6936 836.2223 866.4939 873.5710 942.8543 956.5171 969.1615 979.7969 1002.6431 1009.3801 1032.4074 1035.6220 1049.1610 1112.8164 1114.4009 1133.2402 1148.1076 1160.4719 1170.8149 1195.0575 1220.9765 1264.4306 1283.8686 1286.8958 1314.6201 1351.5119 1382.3554 1387.5602 1397.6348 1413.6415 1422.4388 1442.8953 1445.2885 1452.9021 1455.1152 1464.0112 1478.8115 1497.9675 1584.3827 1616.1283 1636.1722 1644.2274 2994.4927 3005.1954 3010.0969 3013.8032 3054.1871 3077.9203 3103.3119 3107.1598 3129.1746 3131.8136 3139.0888 3150.5361 3169.2030 3174.2072 6.0486 4.8343 5.8212 3.0894 3.1942 4.0571 2.5660 1.4062 6.2772 3.8277 1.1214 4.4077 4.9771 6.4488 7.2223 4.5142 3.7003 3.6820 4.1863 2.8565 4.6945 11.4829 4.9606 4.7685 3.0444 2.8624 3.3372 4.3086 6.2106 5.7783 4.9800 3.9979 1.4394 4.0282 2.0806 1.2617 4.4318 3.3798 2.5779 2.4570 1.3912 3.6261 1.9103 3.0712 2.0511 1.6944 4.3125 1.2690 1.5304 1.8725 1.4452 1.4309 2.5660 1.2357 2.3984 1.2176 1.9828 3.2283 1.2972 1.6130 5.7115 1.2292 8.7969 3.3992 1.1898 1.0822 1.0715 1.0501 1.0473 1.0508 1.1026 2.5783 7.1145 6.4386 9.1774 9.0304 1.0640 1.0298 1.0607 1.0363 1.0970 1.1014 1.0968 1.1046 1.0898 1.0900 1.1020 1.1048 1.0954 1.0959 0.0001 0.0005 0.0032 0.0037 0.0051 0.0110 0.0115 0.0069 0.0663 0.0456 0.0145 0.0843 0.1065 0.1986 0.2593 0.1983 0.2168 0.2467 0.3175 0.2741 0.4720 1.3104 0.6200 0.7156 0.5117 0.5405 0.6868 0.9717 1.4774 1.4425 1.4254 1.2769 0.5121 1.5145 0.8196 0.5198 1.9605 1.5196 1.3502 1.3245 0.7699 2.0510 1.1315 1.8436 1.2881 1.0707 2.7968 0.9259 1.1198 1.4168 1.1224 1.1353 2.0724 1.0398 2.1067 1.1469 1.9256 3.1500 1.3209 1.7359 6.4304 1.3944 10.1244 4.0023 1.4183 1.3275 1.3188 1.3061 1.3065 1.3270 1.4207 3.4087 10.5224 9.9082 14.4753 14.3841 5.6211 5.4794 5.6622 5.5458 6.0292 6.1474 6.2234 6.2834 6.2872 6.2988 6.3977 6.4613 6.4822 6.5057 1.1354 0.4194 0.2591 0.1124 0.1437 5.4739 0.7363 0.9817 1.5039 1.7665 0.8499 7.1829 3.4267 12.3043 3.7988 23.1991 4.3118 0.6723 1.4527 0.4696 1.0888 13.6017 2.7841 15.3025 14.7582 6.3884 0.4335 55.7680 0.5822 30.8464 47.6613 2.0035 13.3090 22.7768 23.5217 2.2790 80.1923 105.5365 3.8361 13.2252 0.4041 19.9696 9.0147 1.5156 9.9988 7.0364 41.7327 0.2692 63.2676 143.8918 10.8662 92.5232 83.0048 12.1800 2.6541 18.5158 218.9428 40.6186 4.4278 30.1992 7.6348 54.6166 183.8091 23.9065 23.8945 20.9851 18.4268 14.4376 19.3673 12.2170 14.8190 38.7284 0.5277 21.7426 91.6898 178.6730 4.8341 34.0113 19.7472 0.6296 0.5709 15.4827 4.9063 26.4334 11.0250 16.4187 12.7270 15.6828 6.1115 1.6774 8 8 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 1 1 0.00 -0.23 -0.16 -0.01 0.28 0.16 0.05 -0.02 -0.16 -0.05 0.01 0.16 0.00 -0.01 0.00 -0.03 -0.01 0.08 0.00 0.07 0.07 0.00 0.05 0.06 0.00 -0.01 -0.03 -0.04 -0.01 0.09 0.04 0.09 0.00 0.00 0.01 0.02 -0.04 -0.03 0.07 0.04 0.07 -0.01 0.00 0.04 0.00 0.02 -0.02 -0.09 0.02 -0.04 -0.10 0.00 -0.20 -0.14 0.00 0.04 0.17 0.01 0.18 0.07 0.01 -0.13 -0.03 -0.02 0.02 -0.14 -0.06 -0.05 0.12 0.07 0.14 -0.02 -0.07 -0.08 0.10 0.07 0.11 -0.05 0.04 -0.06 -0.18 0.03 0.02 -0.06 -0.02 -0.11 -0.06 0.00 0.05 -0.26 0.01 -0.42 -0.27 -0.01 -0.20 0.14 0.05 -0.06 0.02 -0.04 0.22 0.18 -0.04 0.02 0.08 0.04 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.01 0.03 0.00 -0.10 -0.21 0.00 -0.07 -0.16 0.01 0.05 -0.01 0.05 -0.07 -0.12 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