Gaussian 09 GINC-KIMIK2031 CBGUSER 000243937 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.18179999999984 0 1 AuxInfo=1/0/N:14,15,17,18,11,10,13,19,12,16,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:31SO1O1OO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s6s7;s1;s1;s8s10;s11;s13;s13;s4s5s12;s14;s15;s9s17s18;s10;s10;s11;s11;s12;s14;s15;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-981.inp" -scrdir="/scratch/" chk=000243937.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 000243937 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 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 1 1 1 1 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 2 3 10 11 16 31 16 9 9 12 27 28 19 12 20 21 13 22 23 16 24 14 15 17 25 18 26 19 29 19 30 1.4505 1.446 1.7821 1.7693 1.3656 0.9988 1.2075 1.2212 1.2205 1.4813 1.0214 1.0196 1.4762 1.5249 1.1176 1.1064 1.4927 1.1196 1.1122 1.5381 1.1364 1.4063 1.4068 1.3934 1.0901 1.392 1.0989 1.4039 1.0959 1.4051 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 16 12 12 27 6 6 7 1 1 1 12 12 20 1 1 1 13 13 22 8 8 8 10 10 16 11 11 14 13 13 17 13 13 18 4 4 5 14 14 19 15 15 19 9 9 17 1 1 1 1 1 1 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 11 10 11 11 31 27 28 28 7 19 19 12 20 21 20 21 21 13 22 23 22 23 23 10 16 24 16 24 24 14 15 15 17 25 25 18 26 26 5 12 12 19 29 29 19 30 30 17 18 18 120.0425 105.8231 107.3605 107.4797 109.7895 105.3708 113.0653 111.5431 111.1775 107.0558 124.6684 117.6061 117.7248 110.5545 109.0347 112.2423 109.7559 111.8023 103.1688 111.6123 110.2031 111.6828 110.9381 108.9327 103.1674 109.6779 111.2538 109.3191 109.0823 109.4888 107.9856 119.9691 120.1024 119.9172 120.2118 120.2371 119.5482 120.2622 120.1266 119.5943 121.3274 110.6636 128.0062 119.314 120.9504 119.7356 119.2896 120.8929 119.8175 119.4397 119.5597 121.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 31 31 27 27 27 28 28 28 6 6 7 7 1 1 1 20 20 20 21 21 21 1 1 22 22 23 23 8 8 10 10 24 24 11 11 15 15 11 11 14 14 13 13 25 25 13 13 26 26 14 14 29 29 15 15 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 12 12 12 12 12 12 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 5 12 10 16 24 10 16 24 17 18 17 18 8 16 24 8 16 24 8 16 24 14 15 14 15 14 15 4 5 4 5 4 5 17 25 17 25 18 26 18 26 19 29 19 29 19 30 19 30 9 18 9 18 9 17 9 17 -165.5805 -44.8339 68.8358 -36.1755 84.5712 -161.7591 80.8696 -158.3838 -44.714 66.0503 -170.2134 -56.1638 -66.0125 57.7237 171.7733 178.5216 -57.7422 56.3074 0.1966 -179.246 -78.5138 42.2592 161.4315 162.0721 -77.1549 42.0174 -0.0901 179.6901 179.6314 -0.5883 -72.4979 165.4237 47.4533 167.186 45.1076 -72.8628 53.3334 -68.7451 173.2845 121.7322 -59.4936 -1.5878 177.1865 -114.4861 64.2881 170.891 -8.5046 -67.9866 112.6178 50.9253 -128.4703 178.404 -2.2219 -0.3725 179.0016 -178.4098 3.0902 0.365 -178.1349 -0.1658 179.8109 -179.5441 0.4326 0.1804 -179.7469 178.6883 -1.239 -179.5002 0.7227 0.5227 -179.2543 179.4932 -0.7301 -0.5787 179.198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8427 LenP2D= 26848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.86D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00246 0.00376 0.00565 0.00686 0.00772 0.00838 0.01568 0.01661 0.02015 0.02061 0.02074 0.02102 0.02107 0.02127 0.02133 0.02155 0.03315 0.03960 0.04394 0.04586 0.04947 0.05123 0.05523 0.05848 0.06194 0.06805 0.07855 0.08100 0.08611 0.09685 0.10346 0.11406 0.11870 0.14810 0.15954 0.15996 0.15999 0.16004 0.16056 0.16158 0.16533 0.17608 0.17929 0.19603 0.21785 0.22002 0.22510 0.23341 0.23490 0.24989 0.24998 0.25036 0.25119 0.25260 0.26261 0.26601 0.27957 0.29145 0.30793 0.31694 0.31860 0.32379 0.33000 0.33754 0.33870 0.34099 0.34189 0.34616 0.34874 0.36431 0.37238 0.41080 0.41906 0.44177 0.44480 0.44784 0.44861 0.45618 0.46994 0.48022 0.51830 0.58674 0.86017 0.93582 0.95034 1.01133 RFO step: Lambda=-1.95599679D-07. 1 2 3 0.00096666 0.00000142 0.00000000 0.00000132 0.00000022 0.00000022 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.08924 3.09898 3.70116 3.81495 2.63273 1.88163 2.36051 2.44063 2.44047 2.77856 1.94355 1.93681 2.80614 2.90400 2.08151 2.08108 2.80284 2.08284 2.07955 2.91374 2.09485 2.68908 2.68892 2.65665 2.06785 2.65688 2.06918 2.66926 2.06509 2.66916 2.06508 2.11350 1.87079 1.88881 1.85146 1.88340 1.83768 1.92812 1.96185 1.97004 1.93419 2.16581 2.05872 2.05866 1.87893 1.79275 1.83369 1.99268 1.98879 1.95641 1.89600 1.72872 1.76419 2.04073 2.00966 1.97559 1.94408 1.96048 1.90797 1.89695 1.86342 1.88760 2.09656 2.10225 2.08388 2.10514 2.08514 2.09285 2.10593 2.08717 2.09005 2.15419 1.94440 2.18449 2.06901 2.13006 2.08411 2.06818 2.12964 2.08535 2.07471 2.07450 2.13397 -2.81915 -0.71043 1.33840 -0.53842 1.57029 -2.66406 1.45551 -2.71896 -0.67012 1.32352 -2.82128 -0.79761 -0.99204 1.14634 -3.11317 -2.96363 -0.82525 1.19843 0.01072 3.13725 -1.58221 0.55052 2.64589 2.49758 -1.65287 0.44250 0.00469 -3.13858 -3.13915 0.00077 -1.22964 2.88454 0.85215 3.07551 0.90651 -1.12588 0.79651 -1.37249 2.87831 1.50258 -1.60481 -0.43370 2.74209 -2.81750 0.35830 3.01972 -0.13725 -1.10422 2.02200 0.91257 -2.24439 -3.13052 0.00031 -0.02277 3.10806 3.13001 -0.00302 0.02237 -3.11066 0.00673 -3.14020 -3.12405 0.01220 -0.00595 3.14003 3.12707 -0.01013 -3.13306 0.01027 0.01372 -3.12613 3.13267 -0.01066 -0.01319 3.12666 0.00003 0.00014 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00009 -0.00009 0.00001 0.00001 0.00003 0.00005 0.00002 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00004 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00007 -0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00018 0.00016 0.00021 -0.00004 0.00001 -0.00004 -0.00004 -0.00004 0.00006 -0.00001 -0.00001 -0.00019 0.00007 -0.00002 -0.00002 -0.00019 0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00004 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00008 0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00007 0.00013 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00019 0.00006 -0.00007 0.00001 0.00008 0.00008 -0.00020 -0.00001 -0.00018 0.00011 0.00006 0.00012 0.00013 0.00006 -0.00014 0.00005 -0.00006 -0.00005 0.00012 -0.00014 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00009 0.00008 0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00002 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0.00013 -0.00006 -0.00002 -0.00004 -0.00011 -0.00011 -0.00005 0.00002 0.00006 -0.00023 0.00003 0.00001 0.00001 0.00008 0.00000 -0.00002 0.00015 0.00001 -0.00002 0.00012 -0.00006 0.00002 -0.00005 0.00000 0.00006 0.00003 0.00009 0.00002 0.00013 0.00011 0.00028 -0.00014 -0.00029 -0.00012 0.00014 -0.00008 -0.00009 -0.00017 0.00004 -0.00001 -0.00004 0.00011 -0.00003 -0.00032 0.00006 0.00012 0.00001 0.00007 0.00002 0.00013 0.00012 -0.00004 -0.00025 -0.00012 0.00024 -0.00017 0.00003 -0.00006 0.00008 0.00015 -0.00002 -0.00012 0.00004 0.00003 -0.00007 0.00005 -0.00001 -0.00004 0.00025 -0.00010 -0.00015 0.00016 -0.00008 -0.00009 0.00012 -0.00006 -0.00006 0.00011 0.00013 -0.00025 0.00055 0.00066 0.00053 0.00069 0.00079 0.00066 0.00024 0.00034 0.00021 0.00025 0.00042 0.00020 0.00009 0.00026 0.00004 0.00044 0.00061 0.00039 -0.00007 0.00014 0.00316 0.00328 0.00342 0.00353 0.00364 0.00378 -0.00002 -0.00003 0.00010 0.00008 0.00096 0.00071 0.00064 0.00089 0.00065 0.00058 0.00071 0.00046 0.00039 -0.00041 -0.00052 -0.00055 -0.00066 -0.00023 -0.00035 -0.00012 0.00010 -0.00009 0.00012 -0.00011 0.00011 0.00001 0.00001 0.00012 0.00013 -0.00002 -0.00018 -0.00013 -0.00029 0.00002 -0.00013 0.00001 -0.00014 0.00001 0.00002 0.00017 0.00017 -0.00016 -0.00014 -0.00002 0.00000 0.00015 0.00013 0.00014 0.00013 3.08943 3.09939 3.70125 3.81508 2.63268 1.88161 2.36047 2.44052 2.44036 2.77851 1.94357 1.93687 2.80591 2.90404 2.08152 2.08109 2.80292 2.08283 2.07952 2.91389 2.09486 2.68906 2.68903 2.65660 2.06786 2.65683 2.06918 2.66933 2.06511 2.66926 2.06510 2.11363 1.87090 1.88910 1.85131 1.88311 1.83755 1.92826 1.96177 1.96996 1.93403 2.16585 2.05871 2.05863 1.87904 1.79272 1.83338 1.99274 1.98891 1.95641 1.89607 1.72874 1.76432 2.04085 2.00962 1.97534 1.94395 1.96072 1.90780 1.89698 1.86336 1.88768 2.09671 2.10222 2.08375 2.10518 2.08517 2.09279 2.10598 2.08716 2.09002 2.15444 1.94430 2.18434 2.06917 2.12998 2.08402 2.06830 2.12958 2.08529 2.07483 2.07464 2.13372 -2.81859 -0.70977 1.33893 -0.53774 1.57108 -2.66340 1.45575 -2.71861 -0.66991 1.32377 -2.82086 -0.79741 -0.99195 1.14660 -3.11313 -2.96319 -0.82464 1.19882 0.01065 3.13739 -1.57905 0.55380 2.64931 2.50111 -1.64923 0.44628 0.00468 -3.13861 -3.13905 0.00085 -1.22868 2.88526 0.85280 3.07640 0.90716 -1.12530 0.79722 -1.37202 2.87870 1.50217 -1.60534 -0.43425 2.74143 -2.81773 0.35795 3.01960 -0.13715 -1.10431 2.02213 0.91247 -2.24429 -3.13051 0.00032 -0.02265 3.10819 3.13000 -0.00319 0.02224 -3.11095 0.00674 -3.14033 -3.12404 0.01206 -0.00593 3.14005 3.12724 -0.00996 -3.13322 0.01012 0.01370 -3.12613 3.13282 -0.01052 -0.01305 3.12679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000024 0.006505 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.456212e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 2 3 10 11 16 31 16 9 9 12 27 28 19 12 20 21 13 22 23 16 24 14 15 17 25 18 26 19 29 19 30 1.6348 1.6399 1.9586 2.0188 1.3932 0.9957 1.2491 1.2915 1.2914 1.4704 1.0285 1.0249 1.4849 1.5367 1.1015 1.1013 1.4832 1.1022 1.1004 1.5419 1.1085 1.423 1.4229 1.4058 1.0943 1.406 1.095 1.4125 1.0928 1.4125 1.0928 -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 = -0.0001|-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 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 2 2 2 3 3 10 16 12 12 27 6 6 7 1 1 1 12 12 20 1 1 1 13 13 22 8 8 8 10 10 16 11 11 14 13 13 17 13 13 18 4 4 5 14 14 19 15 15 19 9 9 17 1 1 1 1 1 1 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 11 10 11 11 31 27 28 28 7 19 19 12 20 21 20 21 21 13 22 23 22 23 23 10 16 24 16 24 24 14 15 15 17 25 25 18 26 26 5 12 12 19 29 29 19 30 30 17 18 18 121.0945 107.1884 108.221 106.0807 107.911 105.2912 110.473 112.4058 112.8752 110.8211 124.0915 117.9557 117.9527 107.6549 102.717 105.063 114.1721 113.9494 112.0938 108.6331 99.0486 101.0807 116.9253 115.1453 113.193 111.3875 112.327 109.3185 108.6872 106.766 108.1517 120.1242 120.4498 119.3973 120.6157 119.4698 119.9116 120.6611 119.5859 119.7512 123.4259 111.406 125.162 118.5453 122.0433 119.4108 118.4981 122.0195 119.482 118.8724 118.8603 122.2673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 31 31 27 27 27 28 28 28 6 6 7 7 1 1 1 20 20 20 21 21 21 1 1 22 22 23 23 8 8 10 10 24 24 11 11 15 15 11 11 14 14 13 13 25 25 13 13 26 26 14 14 29 29 15 15 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 12 12 12 12 12 12 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 5 12 10 16 24 10 16 24 17 18 17 18 8 16 24 8 16 24 8 16 24 14 15 14 15 14 15 4 5 4 5 4 5 17 25 17 25 18 26 18 26 19 29 19 29 19 30 19 30 9 18 9 18 9 17 9 -161.5252 -40.7047 76.6848 -30.8493 89.9712 -152.6393 83.3947 -155.7847 -38.3953 75.8323 -161.6475 -45.6995 -56.8398 65.6803 -178.3716 -169.8035 -47.2834 68.6647 0.6141 179.7512 -90.6539 31.5427 151.5986 143.1008 -94.7026 25.3533 0.2689 -179.8272 -179.8599 0.044 -70.4534 165.272 48.8249 176.2139 51.9393 -64.5079 45.6369 -78.6377 164.9151 86.0915 -91.9491 -24.8491 157.1104 -161.4306 20.5288 173.0173 -7.8636 -63.2669 115.8522 52.2867 -128.5942 -179.3657 0.0176 -1.3046 178.0788 179.3366 -0.1728 1.2819 -178.2275 0.3856 -179.9203 -178.9951 0.699 -0.3406 179.9107 179.168 -0.5807 -179.5113 0.5882 0.7863 -179.1141 179.489 -0.6106 -0.7559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.18179999999984 AuxInfo=1/0/N:14,15,17,18,11,10,13,19,12,16,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:31SO1O1OO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s6s7;s1;s1;s8s10;s11;s13;s13;s4s5s12;s14;s15;s9s17s18;s10;s10;s11;s11;s12;s14;s15;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450547 0.000000 1.446040 2.509057 0.000000 4.437556 5.153619 4.499684 0.000000 5.052856 6.014356 5.344088 2.244453 0.000000 7.397586 7.535354 7.284870 11.618947 11.744880 0.000000 7.150793 6.865616 7.255054 11.558165 11.933617 2.162526 0.000000 3.216961 4.534184 3.447124 3.682352 2.856128 8.976851 9.361134 0.000000 6.641774 6.599563 6.660951 10.987182 11.227434 1.221224 1.220456 8.550977 0.000000 1.782060 2.586407 2.610522 2.944763 3.430128 9.042595 8.857887 2.457773 8.324725 0.000000 1.769326 2.601191 2.637044 5.622874 5.574371 6.413631 6.416977 3.140368 5.756742 2.824495 0.000000 2.721961 3.899484 2.886858 2.390139 2.472065 9.474177 9.607175 1.481302 8.921200 1.524858 3.455462 0.000000 2.702592 3.139394 3.182857 6.941158 7.019183 4.949560 4.952158 4.456717 4.264511 4.175899 1.492652 4.797525 0.000000 3.795077 4.455033 3.876620 7.743878 7.645196 4.127704 4.724828 4.867753 3.762644 5.183515 2.510571 5.471511 1.406328 0.000000 3.205723 2.984876 3.798016 7.630685 7.960708 4.723716 4.131238 5.617405 3.763014 4.801680 2.512695 5.717428 1.406842 2.435259 0.000000 4.078266 5.029325 4.279080 1.365552 1.207540 11.007820 11.103454 2.492342 10.442846 2.494877 4.879488 1.538083 6.279972 6.982633 7.142604 0.000000 4.939068 5.369812 4.915523 9.034161 9.027244 2.735694 3.574652 6.248903 2.487396 6.463815 3.791410 6.809775 2.427187 1.393354 2.809172 8.333905 0.000000 4.499302 4.224538 4.852694 8.935790 9.295848 3.576523 2.740800 6.850262 2.489909 6.159537 3.792001 7.008587 2.427053 2.809801 1.391974 8.467769 2.444792 0.000000 5.218976 5.268240 5.326299 9.563431 9.764704 2.311095 2.311891 7.110865 1.476158 6.871522 4.280711 7.474742 2.788373 2.414080 2.413593 8.990010 1.403897 1.405057 0.000000 2.392472 2.726684 3.066580 2.529363 3.643747 9.786109 9.430313 3.417568 8.999220 1.117614 3.770835 2.174015 5.005205 6.094681 5.416259 2.616741 7.306712 6.747837 7.581873 0.000000 2.427483 2.950544 3.546643 3.471258 3.455689 9.310089 9.073487 2.686405 8.565511 1.106446 2.933319 2.191499 4.361107 5.426528 4.948456 2.834166 6.721859 6.339567 7.101870 1.742619 0.000000 2.398383 3.548189 2.903007 5.479497 5.103951 6.719996 7.051525 2.393229 6.243221 3.006247 1.119597 3.128783 2.162388 2.601180 3.445064 4.546102 3.992219 4.588333 4.794943 4.083563 3.133441 0.000000 2.412773 2.866959 3.581999 5.881527 5.625679 6.903095 6.763545 3.463811 6.189642 3.014415 1.112160 3.840544 2.131232 3.191631 2.833024 5.074788 4.382322 4.126615 4.745301 3.925816 2.702676 1.748625 0.000000 2.813132 4.046971 2.392283 2.584724 3.206782 9.278699 9.475072 2.144660 8.772906 2.184705 3.776573 1.136431 4.898456 5.447625 5.804441 2.176377 6.702480 6.995689 7.381250 2.607003 3.122188 3.465487 4.422037 0.000000 4.043338 4.983800 3.987809 7.511819 7.198559 4.789485 5.685362 4.349131 4.636557 5.176011 2.723974 5.167297 2.170235 1.090053 3.424809 6.637489 2.151207 3.899794 3.402144 6.171843 5.433640 2.339994 3.436228 5.136338 0.000000 2.994011 2.310072 3.841523 7.293647 7.777840 5.693537 4.801329 5.732729 4.645650 4.466436 2.729061 5.614587 2.176850 3.432134 1.098900 6.926790 3.907817 2.157780 3.410459 4.910446 4.546059 3.816175 2.827420 5.781794 4.334898 0.000000 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AuxInfo=1/0/N:14,15,17,18,11,10,13,19,12,16,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:31SO1O1OO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s6s7;s1;s1;s8s10;s11;s13;s13;s4s5s12;s14;s15;s9s17s18;s10;s10;s11;s11;s12;s14;s15;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634757 0.000000 1.639911 2.851457 0.000000 4.576120 5.386405 4.682034 0.000000 5.210955 6.364276 5.451061 2.327779 0.000000 7.343292 7.713701 6.873374 11.458902 11.583722 0.000000 7.373703 7.295029 7.334979 11.850741 12.111123 2.281592 0.000000 3.280293 4.801172 3.430493 3.720357 2.844707 8.802904 9.400960 0.000000 6.686454 6.866853 6.470881 11.029153 11.209692 1.291525 1.291442 8.452946 0.000000 1.958569 2.898409 2.881774 2.927159 3.469985 9.146985 9.254188 2.484244 8.537127 0.000000 2.018785 2.968462 2.966665 5.948978 5.835886 6.479489 6.480946 3.344746 5.773621 3.161800 0.000000 2.832523 4.168507 2.992198 2.426186 2.481140 9.317808 9.782448 1.470351 8.902011 1.536733 3.744919 0.000000 2.861598 3.513001 3.315594 7.159578 7.159754 5.026976 5.027035 4.508317 4.290469 4.452682 1.483200 4.945617 0.000000 3.596181 4.516598 3.387885 7.546005 7.475510 4.179155 4.803373 4.685014 3.778237 5.149633 2.518597 5.265995 1.423001 0.000000 3.666388 3.697303 4.310258 8.174789 8.328214 4.802936 4.178879 5.803371 3.777823 5.354477 2.522631 6.108430 1.422914 2.457116 0.000000 4.216468 5.323069 4.399211 1.393183 1.249127 10.847461 11.317718 2.502368 10.443892 2.501461 5.175935 1.541882 6.451037 6.794331 7.577443 0.000000 4.782847 5.459470 4.421493 8.828780 8.842823 2.774116 3.652315 6.053510 2.495168 6.471082 3.811468 6.605287 2.457428 1.405840 2.837712 8.136842 0.000000 4.836392 4.799066 5.167178 9.375575 9.579527 3.652262 2.773731 6.961239 2.494968 6.636534 3.814603 7.299328 2.458009 2.838687 1.405959 8.805827 2.473966 0.000000 5.278675 5.557546 5.192963 9.646346 9.783766 2.381434 2.381328 7.041719 1.484947 7.093471 4.288695 7.489041 2.805575 2.422683 2.422146 9.029025 1.412513 1.412461 0.000000 2.449304 2.872970 3.268991 2.605849 3.827708 9.772356 9.781920 3.464148 9.130600 1.101490 4.029233 2.227347 5.212679 5.942741 5.963129 2.737285 7.190654 7.207723 7.726350 0.000000 2.483916 3.200962 3.724906 3.562289 3.611916 9.426674 9.385201 2.703828 8.734220 1.101261 3.064242 2.224470 4.497669 5.379296 5.302056 2.950677 6.729628 6.667860 7.259455 1.827171 0.000000 2.447489 3.756607 3.080858 5.564033 5.113118 6.893250 7.186649 2.451402 6.350005 3.049717 1.102190 3.202871 2.212520 2.748906 3.464087 4.599786 4.139219 4.648757 4.889098 4.077931 2.960562 0.000000 2.477985 2.958129 3.801095 6.177626 6.027948 7.165716 6.862430 3.853624 6.323950 3.285696 1.100449 4.164711 2.190422 3.454533 2.710611 5.434903 4.632896 4.104844 4.863334 4.073458 2.856892 1.838794 0.000000 2.829558 4.189247 2.393883 2.619132 3.207619 8.943780 9.547200 2.114058 8.619979 2.138513 4.032530 1.108544 4.986991 5.097934 6.167709 2.161308 6.334394 7.229139 7.278814 2.557948 3.083628 3.580121 4.649579 0.000000 3.613818 4.847932 3.125090 7.004277 6.796629 4.840990 5.775356 3.994068 4.661949 4.888258 2.725794 4.694089 2.180467 1.094257 3.446688 6.179332 2.169798 3.932757 3.419224 5.743131 5.206535 2.531183 3.779507 4.471959 0.000000 3.739848 3.408453 4.728653 8.160892 8.371467 5.774534 4.839260 6.061079 4.660774 5.266265 2.734742 6.247014 2.182227 3.448183 1.094962 7.625048 3.932537 2.168765 3.418451 5.783504 5.066993 3.779489 2.485800 6.431337 4.349264 0.000000 4.064069 5.472969 4.420775 3.933413 2.467976 9.559908 10.106746 1.028482 9.185124 2.975314 3.908010 2.091058 5.163758 5.429994 6.407999 2.572954 6.807098 7.615648 7.761338 3.926491 2.872657 2.974046 4.207297 2.952508 4.767672 6.576058 0.000000 3.805822 5.413668 3.524585 4.189733 3.301459 8.547994 9.389613 1.024914 8.347140 3.316803 3.815358 2.093797 4.730531 4.592857 6.112080 3.028444 5.875365 7.134297 7.009569 4.226385 3.685152 2.858249 4.513985 2.279928 3.720955 6.530905 1.690441 0.000000 5.568129 6.358553 4.941258 9.329427 9.300931 2.425620 3.971008 6.520480 2.688883 7.183228 4.707136 7.125864 3.460129 2.191071 3.929988 8.626419 1.092798 3.451622 2.169197 7.909061 7.520402 4.865403 5.602362 6.753268 2.531424 5.024785 7.291068 6.177653 0.000000 5.648015 5.344039 6.077572 10.220593 10.500646 3.972060 2.426401 7.949785 2.689834 7.442228 4.710871 8.226234 3.460386 3.930988 2.190927 9.708491 3.452140 1.092793 2.169917 7.935552 7.422552 5.613166 4.826595 8.176538 5.025041 2.528857 8.577455 8.175718 4.333640 0.000000 5.546421 6.295949 5.672956 0.995714 2.432040 12.438683 12.839771 4.465736 12.016631 3.819857 6.862727 3.304292 8.112308 8.503975 9.126228 1.975552 9.798370 10.346742 10.628518 3.458771 4.312257 6.437569 7.034816 3.550648 7.934535 9.078672 4.511161 4.909202 10.285140 11.185654 0.000000 0.9828784 0.1206359 0.1154313 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8368 LenP2D= 26493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.98D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1344.88969104627 -1344.99790889685 -0.108217850580 -1338.18141993855 6.816488958304 -1345.20274236583 -7.021322427282 -1345.55730165742 -0.354559291589 -1345.61449905569 -0.057197398277 -1345.62809451067 -0.013595454979 -1345.63017972788 -0.002085217207 -1345.63105624905 -0.000876521170 -1345.63136117126 -0.000304922209 -1345.63146586684 -0.000104695584 -1345.63150203536 -0.000036168521 -1345.63151526775 -0.000013232388 -1345.63151815223 -0.000002884482 -1345.63142357612 0.000094576114 -1345.63142377307 -0.000000196948 -1345.63142373829 0.000000034780 -1345.63142381752 -0.000000079231 -1345.63142387056 -0.000000053040 -1345.63142387229 -0.000000001734 -1345.63142387247 -0.000000000175 -1345.63142387247 0.000000000001 -1345.63142387251 -0.000000000041 -1345.63142387 23 1.342709421848e+03 -6.337540192731e+03 2.062564372524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28568951e+00 1.17224197e+00 6.57677391e-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 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.061034569 0.099617570 0.061228348 0.069433025 -0.138888672 0.113917328 0.012288581 -0.019480656 -0.192550191 -0.003479628 -0.030694109 -0.006637694 -0.036289366 0.054380150 0.020006371 0.032839777 0.068609242 -0.058217737 0.050489021 -0.067910084 0.045356116 0.000009330 -0.004708234 -0.005385041 -0.066463577 -0.000180211 0.010057870 -0.063078255 -0.005038607 0.017956537 0.017650872 0.075670473 0.017541778 -0.002896034 0.009972799 -0.012718727 -0.000478711 -0.000805442 -0.001020071 -0.004861890 0.001412616 -0.001865545 -0.002947508 -0.009406789 0.008757205 0.031626572 -0.032426418 -0.016195127 0.011944754 0.008651320 -0.007675476 0.014119675 -0.006529383 0.002918752 -0.013242722 -0.001052137 0.002068492 0.011756726 0.002454633 -0.006300608 0.007914244 0.004675213 -0.002605403 -0.000955353 -0.015214136 -0.000739555 -0.003929981 -0.012419803 -0.002477359 -0.002400152 0.005372519 0.016823833 -0.002502138 0.001853240 -0.001182111 0.000972734 0.003439343 -0.001668195 -0.002720126 0.001803160 0.008856272 0.001907754 0.003218114 -0.008534620 0.000482279 -0.001523111 0.001241909 -0.000172666 0.001859986 -0.001320535 0.004017331 0.003287414 0.000363183 0.192550191 0.038260057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1345.73309492870 -1345.73313631890 -0.000041390196 -1345.73313405347 0.000002265433 -1345.73313651638 -0.000002462909 -1345.73313690242 -0.000000386045 -1345.73313693439 -0.000000031969 -1345.73313694691 -0.000000012522 -1345.73313694931 -0.000000002397 -1345.73313694947 -0.000000000163 -1345.73313694951 -0.000000000033 -1345.73313695 10 1.340498541396e+03 -6.234473374440e+03 2.012935517118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22732 0.97817 1.00559 1.14203 0.59581 1.79753 1.79702 1.79612 0.21015 0.20926 0.20875 0.69572 0.69817 0.69337 0.53444 0.40291 0.32038 1.13288 0.85891 0.97891 1.02163 1.20443 0.92942 1.12113 0.49724 0.34685 0.45844 1.13286 0.85894 0.97679 1.02367 1.22449 1.21045 0.82371 0.51005 0.50647 0.29000 1.13236 0.85938 0.95448 0.88501 1.07488 1.12225 1.25030 0.28277 0.34945 0.49353 1.13256 0.85914 0.97951 0.84947 1.21011 1.13643 1.02449 0.33989 0.32147 0.36591 1.13277 0.85882 0.99172 0.93120 1.34859 1.00828 0.92777 0.44082 0.32300 0.24270 1.13277 0.85882 0.99177 0.93129 1.14403 1.02825 1.11227 0.33018 0.33309 0.34267 1.15930 0.83118 0.83101 0.77814 1.15911 0.90398 1.01813 0.48963 0.16977 0.26355 1.15967 0.83046 0.89538 0.64528 1.00060 0.95423 0.95240 0.17099 0.22602 0.13710 1.17443 0.81399 0.72986 0.76247 0.74077 0.94928 0.92260 0.12794 0.21322 0.17287 1.17440 0.81392 0.72615 0.85646 0.89890 0.82460 0.89963 0.12258 0.22692 0.25046 1.17431 0.81415 0.73116 0.58180 0.84880 0.81814 0.94544 0.07616 -0.01795 0.19146 1.17439 0.81400 0.75777 0.38574 0.89074 0.81938 0.87958 -0.18732 0.04568 -0.12298 1.17440 0.81401 0.75618 0.56608 0.93231 0.80497 0.86810 0.09391 0.19864 0.10459 1.17440 0.81403 0.75551 0.56587 0.91160 0.80703 0.88793 0.02307 0.18821 0.20495 1.17470 0.81388 0.81093 0.24391 0.92014 0.78107 0.71530 0.11996 0.09471 0.16568 1.17438 0.81404 0.75630 0.56007 0.91397 0.80498 0.89670 0.06851 0.18647 0.17160 1.17438 0.81404 0.75631 0.56014 0.94834 0.80391 0.86293 0.12733 0.17754 0.12035 1.17442 0.81399 0.77068 0.36888 0.78507 0.87517 0.90575 -0.07742 0.07970 -0.07309 0.50132 0.16792 0.50551 0.22784 0.49598 0.17490 0.50667 0.22517 0.49864 0.18190 0.51293 0.23619 0.51258 0.23372 0.49288 0.20574 0.49786 0.19778 0.50609 0.20600 0.50595 0.20495 0.46944 0.13743 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 S O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.946186 -0.549824 -0.557432 -0.404407 -0.218960 -0.205658 -0.205122 -0.603792 0.027858 -0.607434 -0.794027 -0.163469 0.543017 -0.313197 -0.332598 0.159706 -0.347018 -0.345290 0.376856 0.330761 0.266652 0.329116 0.268164 0.319465 0.250876 0.253700 0.301382 0.304361 0.287909 0.289098 0.393123 0.00000 -3.20482881e+00 1.15247956e+00 1.05085369e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1459 2.9293 2.6710 9.0593 -132.7537 -124.9812 -115.4292 2.0821 8.4263 -1.7207 -8.3656 -0.5932 8.9588 2.0821 8.4263 -1.7207 -288.8013 9.1987 -3.8284 19.6409 -121.9039 4.7310 13.0173 -2.6692 -19.9319 8.3470 -10298.6087 -950.8074 -619.7809 103.2857 405.7787 -433.1502 112.4953 -5.0857 80.6905 -1717.8732 -1665.9782 -267.8220 88.0586 10.8848 -177.3930 0 -1345.7331369 9.372E-9 4.307E-5 -6.219649,-0.4410265,6.6606755,1.5480124,6.2647811,-1.2793201 C01 [X(C10H12N2O6S1)] -3.2048288 1.1524796 1.0508537 @ -0.000028860 -0.000058137 0.000196983 0.000031797 -0.000020916 0.000006807 -0.000006181 0.000053736 -0.000140086 0.000013177 -0.000024102 -0.000004659 0.000037938 0.000025936 0.000000768 -0.000039770 -0.000035718 0.000069281 -0.000081009 0.000041734 -0.000038246 0.000089641 -0.000038142 -0.000000013 0.000164737 0.000001198 -0.000053785 -0.000010404 0.000023436 -0.000078444 -0.000031586 -0.000030411 -0.000055138 -0.000069884 0.000014303 0.000032485 -0.000001181 0.000015481 -0.000027448 0.000005133 -0.000025939 0.000018432 0.000042103 -0.000021361 0.000003576 -0.000089398 -0.000000415 0.000005211 -0.000019474 -0.000002030 0.000034859 -0.000029817 0.000005654 0.000000062 -0.000003523 0.000006992 -0.000003467 0.000019073 -0.000015790 0.000011978 0.000023168 0.000004031 0.000005161 0.000000230 0.000014185 0.000067217 -0.000011201 0.000025150 -0.000004326 0.000020161 -0.000005934 -0.000023869 0.000009788 0.000016349 -0.000010785 0.000003352 0.000004066 0.000006152 0.000000165 0.000000036 0.000025165 -0.000041667 0.000030188 -0.000024797 -0.000007313 0.000006963 -0.000010106 0.000002884 -0.000001945 0.000003948 0.000007924 -0.000008598 -0.000012915 276.18179999999984 AuxInfo=1/0/N:14,15,17,18,11,10,13,19,12,16,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:31SO1O1OO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s6s7;s1;s1;s8s10;s11;s13;s13;s4s5s12;s14;s15;s9s17s18;s10;s10;s11;s11;s12;s14;s15;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000243937 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.18179999999984 0 1 AuxInfo=1/0/N:14,15,17,18,11,10,13,19,12,16,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:31SO1O1OO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s6s7;s1;s1;s8s10;s11;s13;s13;s4s5s12;s14;s15;s9s17s18;s10;s10;s11;s11;s12;s14;s15;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4722.inp" -scrdir="/scratch/" chk=000243937-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 000243937 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 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| 0.000216 0.000057 0.096860 0.030660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024172e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.3061296776 222 516 222 75 75 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 31 31 31 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 0 276.18179999999984 AuxInfo=1/0/N:14,15,17,18,11,10,13,19,12,16,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:31SO1O1OO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s6s7;s1;s1;s8s10;s11;s13;s13;s4s5s12;s14;s15;s9s17s18;s10;s10;s11;s11;s12;s14;s15;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634758 0.000000 1.639912 2.851458 0.000000 4.576120 5.386405 4.682034 0.000000 5.210954 6.364276 5.451061 2.327778 0.000000 7.343292 7.713702 6.873374 11.458902 11.583721 0.000000 7.373704 7.295029 7.334979 11.850741 12.111122 2.281592 0.000000 3.280293 4.801172 3.430493 3.720357 2.844707 8.802903 9.400960 0.000000 6.686455 6.866854 6.470881 11.029153 11.209691 1.291524 1.291443 8.452945 0.000000 1.958569 2.898409 2.881775 2.927159 3.469985 9.146985 9.254187 2.484244 8.537127 0.000000 2.018785 2.968463 2.966666 5.948979 5.835885 6.479489 6.480946 3.344746 5.773621 3.161800 0.000000 2.832523 4.168507 2.992199 2.426186 2.481140 9.317808 9.782448 1.470351 8.902012 1.536734 3.744920 0.000000 2.861599 3.513001 3.315594 7.159578 7.159754 5.026976 5.027035 4.508317 4.290470 4.452682 1.483200 4.945617 0.000000 3.596181 4.516599 3.387885 7.546004 7.475509 4.179156 4.803374 4.685013 3.778238 5.149633 2.518597 5.265995 1.423001 0.000000 3.666388 3.697304 4.310258 8.174789 8.328213 4.802936 4.178879 5.803370 3.777824 5.354476 2.522631 6.108430 1.422914 2.457117 0.000000 4.216467 5.323069 4.399211 1.393183 1.249127 10.847461 11.317718 2.502368 10.443892 2.501461 5.175935 1.541882 6.451036 6.794330 7.577442 0.000000 4.782847 5.459471 4.421493 8.828780 8.842823 2.774116 3.652315 6.053509 2.495168 6.471082 3.811468 6.605287 2.457428 1.405841 2.837712 8.136842 0.000000 4.836393 4.799067 5.167178 9.375576 9.579527 3.652262 2.773731 6.961238 2.494969 6.636533 3.814603 7.299328 2.458009 2.838688 1.405959 8.805827 2.473966 0.000000 5.278676 5.557547 5.192964 9.646347 9.783765 2.381434 2.381328 7.041718 1.484947 7.093471 4.288695 7.489041 2.805575 2.422684 2.422146 9.029025 1.412514 1.412461 0.000000 2.449303 2.872970 3.268991 2.605849 3.827708 9.772355 9.781920 3.464147 9.130600 1.101490 4.029234 2.227347 5.212679 5.942741 5.963129 2.737285 7.190654 7.207723 7.726350 0.000000 2.483916 3.200962 3.724907 3.562289 3.611915 9.426674 9.385201 2.703828 8.734220 1.101261 3.064242 2.224470 4.497669 5.379295 5.302057 2.950676 6.729628 6.667860 7.259455 1.827171 0.000000 2.447489 3.756607 3.080858 5.564033 5.113117 6.893250 7.186649 2.451401 6.350006 3.049717 1.102190 3.202871 2.212520 2.748906 3.464087 4.599785 4.139220 4.648757 4.889098 4.077930 2.960562 0.000000 2.477985 2.958129 3.801095 6.177626 6.027948 7.165716 6.862430 3.853623 6.323950 3.285696 1.100448 4.164711 2.190422 3.454533 2.710611 5.434902 4.632896 4.104844 4.863334 4.073458 2.856892 1.838794 0.000000 2.829558 4.189248 2.393884 2.619132 3.207618 8.943780 9.547201 2.114057 8.619980 2.138513 4.032530 1.108544 4.986992 5.097934 6.167709 2.161307 6.334394 7.229140 7.278814 2.557947 3.083628 3.580121 4.649579 0.000000 3.613819 4.847933 3.125090 7.004277 6.796628 4.840990 5.775357 3.994067 4.661949 4.888258 2.725795 4.694088 2.180467 1.094257 3.446689 6.179332 2.169799 3.932758 3.419225 5.743131 5.206534 2.531183 3.779507 4.471959 0.000000 3.739849 3.408454 4.728654 8.160893 8.371467 5.774534 4.839260 6.061079 4.660774 5.266265 2.734742 6.247014 2.182228 3.448184 1.094961 7.625048 3.932537 2.168765 3.418451 5.783504 5.066994 3.779489 2.485800 6.431338 4.349265 0.000000 4.064069 5.472968 4.420775 3.933413 2.467975 9.559907 10.106746 1.028482 9.185124 2.975314 3.908010 2.091057 5.163758 5.429994 6.407998 2.572953 6.807098 7.615648 7.761338 3.926491 2.872656 2.974045 4.207296 2.952508 4.767672 6.576058 0.000000 3.805823 5.413668 3.524586 4.189734 3.301459 8.547994 9.389613 1.024914 8.347140 3.316804 3.815358 2.093797 4.730531 4.592856 6.112080 3.028445 5.875364 7.134297 7.009569 4.226385 3.685151 2.858249 4.513985 2.279929 3.720954 6.530905 1.690441 0.000000 5.568130 6.358553 4.941258 9.329428 9.300931 2.425620 3.971008 6.520480 2.688883 7.183228 4.707137 7.125864 3.460129 2.191071 3.929988 8.626418 1.092798 3.451622 2.169197 7.909061 7.520402 4.865404 5.602362 6.753268 2.531425 5.024785 7.291068 6.177653 0.000000 5.648015 5.344039 6.077572 10.220593 10.500645 3.972060 2.426401 7.949784 2.689834 7.442227 4.710870 8.226234 3.460386 3.930988 2.190926 9.708491 3.452139 1.092792 2.169916 7.935551 7.422552 5.613166 4.826594 8.176537 5.025041 2.528857 8.577454 8.175717 4.333640 0.000000 5.546420 6.295949 5.672956 0.995714 2.432040 12.438683 12.839771 4.465736 12.016631 3.819857 6.862727 3.304291 8.112307 8.503974 9.126228 1.975552 9.798370 10.346742 10.628518 3.458771 4.312257 6.437569 7.034816 3.550647 7.934534 9.078673 4.511161 4.909202 10.285140 11.185654 0.000000 C10H12N2O6S 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 0 276.18179999999984 AuxInfo=1/0/N:14,15,17,18,11,10,13,19,12,16,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:31SO1O1OO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;;;s6s7;s1;s1;s8s10;s11;s13;s13;s4s5s12;s14;s15;s9s17s18;s10;s10;s11;s11;s12;s14;s15;s8;s8;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9828782 0.1206359 0.1154313 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= 10153 NPrTT= 51794 LenC2= 8368 LenP2D= 26493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.98D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1344.91739629283 -1344.96042507659 -0.043028783765 -1330.83762847926 14.122796597333 -1344.94954726144 -14.111918782186 -1345.32744513266 -0.377897871213 -1345.54497842369 -0.217533291034 -1345.71822981048 -0.173251386786 -1345.72179300609 -0.003563195611 -1345.72998612038 -0.008193114290 -1345.73214541701 -0.002159296636 -1345.73231871347 -0.000173296460 -1345.73280784088 -0.000489127404 -1345.73305298425 -0.000245143377 -1345.73309675828 -0.000043774029 -1345.73311682884 -0.000020070552 -1345.73309131001 0.000025518822 -1345.73309093363 0.000000376380 -1345.73309156990 -0.000000636267 -1345.73309159166 -0.000000021760 -1345.73309168241 -0.000000090747 -1345.73309169725 -0.000000014840 -1345.73309169818 -0.000000000936 -1345.73309169879 -0.000000000608 -1345.73309169881 -0.000000000016 -1345.73309169884 -0.000000000029 -1345.73309170 25 1.340498699788e+03 -6.234473641202e+03 2.012935720038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921943. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.15D-14 1.04D-09 XBig12= 8.46D+02 1.50D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.15D-14 1.04D-09 XBig12= 5.13D+02 3.69D+00. 93 vectors produced by pass 2 Test12= 1.15D-14 1.04D-09 XBig12= 1.63D+00 1.39D-01. 93 vectors produced by pass 3 Test12= 1.15D-14 1.04D-09 XBig12= 1.89D-03 4.57D-03. 84 vectors produced by pass 4 Test12= 1.15D-14 1.04D-09 XBig12= 3.78D-07 6.94D-05. 19 vectors produced by pass 5 Test12= 1.15D-14 1.04D-09 XBig12= 2.52D-11 9.10D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.04D-09 XBig12= 4.79D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.077 5.111 157.817 6.768 10.978 115.328 522.326 -2.990 429.616 23.136 59.378 264.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2036.200S 2018-01-20T03:26:18.000+01:00 -88.28616 -18.84619 -18.80488 -18.80319 -18.80318 -18.76987 -18.76795 -14.21377 -14.02098 -10.07253 -9.99394 -9.98381 -9.97245 -9.96513 -9.96022 -9.94513 -9.94499 -9.94370 -9.94336 -7.87886 -5.89901 -5.89674 -5.89559 -1.11219 -1.05354 -0.97503 -0.96720 -0.95697 -0.87950 -0.85726 -0.82803 -0.76937 -0.74449 -0.71551 -0.70812 -0.66969 -0.62887 -0.58958 -0.58885 -0.56980 -0.54481 -0.51625 -0.50270 -0.48316 -0.47133 -0.46996 -0.46386 -0.45761 -0.45331 -0.44081 -0.43775 -0.42535 -0.42374 -0.41373 -0.41142 -0.40664 -0.39527 -0.38316 -0.37315 -0.36450 -0.35936 -0.35671 -0.33667 -0.31204 -0.27759 -0.27402 -0.27284 -0.26306 -0.25946 -0.25204 -0.24554 -0.24113 -0.24100 -0.23511 -0.23273 -0.14568 -0.10468 -0.08451 -0.07177 -0.05602 -0.03298 -0.01712 0.00033 0.00914 0.03292 0.04970 0.06042 0.07073 0.08160 0.09274 0.09987 0.10442 0.11931 0.12712 0.12796 0.13772 0.14444 0.15058 0.15356 0.15491 0.16637 0.17785 0.18920 0.19885 0.20248 0.21222 0.22593 0.23621 0.25204 0.25839 0.26968 0.27541 0.28061 0.29595 0.30519 0.31216 0.31669 0.31773 0.32840 0.33237 0.33410 0.34680 0.35133 0.36440 0.37295 0.37513 0.38744 0.39190 0.39804 0.40470 0.42033 0.42166 0.44670 0.45715 0.46848 0.47711 0.49015 0.49487 0.52621 0.53467 0.53652 0.55806 0.56691 0.57358 0.57802 0.59115 0.60892 0.62339 0.63480 0.64789 0.65955 0.66272 0.67009 0.67713 0.69045 0.69160 0.71045 0.73134 0.73444 0.74753 0.76300 0.76758 0.78516 0.79655 0.81839 0.82474 0.83525 0.84254 0.86485 0.88013 0.88755 0.89946 0.91311 0.92453 0.93649 0.96050 0.97997 1.00242 1.02377 1.02574 1.03745 1.06465 1.10150 1.16133 1.17254 1.17885 1.21268 1.22999 1.28424 1.30320 1.37242 1.40217 1.41785 1.44564 1.52779 1.54200 1.54838 1.64748 1.73593 5.09485 5.13297 5.16387 7.30978 22.25808 22.35032 22.49462 22.52209 22.53950 22.57243 22.58881 22.63502 22.68138 22.74214 31.33907 31.43464 41.40799 41.41784 41.43810 41.44566 41.48808 41.54929 191.53994 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 S O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.946197 -0.549801 -0.557449 -0.404403 -0.218977 -0.205661 -0.205129 -0.603791 0.027849 -0.607379 -0.794067 -0.163502 0.543196 -0.313417 -0.332605 0.159762 -0.346919 -0.345394 0.376910 0.330759 0.266612 0.329131 0.268152 0.319459 0.250923 0.253692 0.301370 0.304354 0.287874 0.289135 0.393120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O O N N C C C C C C C C C C 0.946197 -0.549801 -0.557449 -0.011283 -0.218977 -0.205661 -0.205129 0.001933 0.027849 -0.010009 -0.196784 0.155957 0.543196 -0.062494 -0.078913 0.159762 -0.059046 -0.056259 0.376910 0.00000 3.08535381e+00 -6.57151910e-01 1.65930366e+00 3.10077334e+02 5.11056722e+00 1.57816727e+02 6.76820975e+00 1.09779472e+01 1.15328117e+02 -6.1409 -3.6278 -1.9948 -0.0016 -0.0012 0.0007 14.5126 23.0258 24.1776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4281 22.9636 24.1077 44.6201 51.2772 66.4350 80.2666 113.9694 117.4568 121.6030 168.7898 200.7722 226.2381 239.9108 244.0386 267.5051 285.2037 336.4641 349.9617 359.9776 380.1737 406.1826 408.1752 437.5147 483.2539 506.5084 535.2554 551.9945 584.9686 615.2175 621.4726 627.0159 667.2055 705.7091 741.3008 752.2803 763.9541 788.2787 825.3750 840.2987 844.2718 860.8853 870.3385 886.9236 955.5952 982.0793 985.5060 992.1568 1006.0688 1045.5800 1086.2468 1091.1205 1098.7014 1132.6513 1158.7131 1183.0250 1190.7525 1196.0539 1218.7922 1227.8916 1236.8947 1269.4085 1300.5732 1304.4515 1367.0688 1386.2093 1405.2679 1406.1006 1421.6758 1449.6345 1481.9674 1593.2904 1607.7789 1652.2517 1660.1820 3002.4229 3032.8015 3049.8621 3134.8450 3148.4812 3153.2504 3160.7858 3186.7092 3189.2565 3441.6477 3512.6709 3566.7433 8.9586 7.0849 5.1929 10.4454 7.0114 6.8202 5.5491 6.9046 7.1079 5.3172 10.2532 6.5809 2.9224 4.5214 3.2298 3.0510 2.9109 8.2947 6.8352 2.5866 3.4430 3.3239 3.9334 5.7282 4.1967 6.7673 3.5249 3.5322 2.7145 2.6474 2.9044 6.7669 4.1141 4.2374 4.7871 1.5898 6.1495 9.3958 5.2606 3.3394 1.2950 1.7939 2.1115 2.3389 2.4728 2.2918 1.3932 1.3798 3.0245 2.4043 1.1510 3.2512 1.2612 1.1373 2.3309 1.3778 1.3047 1.1759 4.4732 1.5422 2.8890 1.4985 1.7489 1.2899 8.0808 1.3350 1.1079 9.0140 3.3306 1.1513 2.5042 7.6792 6.2132 2.0926 1.8201 1.0836 1.0587 1.0556 1.1111 1.1110 1.0910 1.0903 1.0950 1.0963 1.0471 1.0644 1.0952 0.0011 0.0022 0.0018 0.0123 0.0109 0.0177 0.0211 0.0528 0.0578 0.0463 0.1721 0.1563 0.0881 0.1533 0.1133 0.1286 0.1395 0.5533 0.4932 0.1975 0.2932 0.3231 0.3861 0.6460 0.5774 1.0229 0.5950 0.6341 0.5473 0.5904 0.6609 1.5675 1.0791 1.2434 1.5499 0.5301 2.1146 3.4399 2.1115 1.3893 0.5438 0.7833 0.9424 1.0840 1.3304 1.3023 0.7973 0.8003 1.8037 1.5487 0.8002 2.2805 0.8970 0.8596 1.8439 1.1361 1.0899 0.9911 3.9150 1.3699 2.6041 1.4227 1.7429 1.2932 8.8979 1.5115 1.2890 10.5003 3.9662 1.4255 3.2404 11.4856 9.4627 3.3659 2.9557 5.7553 5.7376 5.7853 6.4336 6.4885 6.3910 6.4180 6.5516 6.5699 7.3072 7.7380 8.2093 0.0948 0.2925 0.1050 4.7201 1.3888 0.2510 5.1310 6.9602 2.6115 6.2006 1.4076 4.7547 5.7237 2.6212 6.9501 12.6581 6.2985 16.6567 34.1428 2.1531 1.9568 11.2676 24.2929 38.8684 3.6873 0.8258 7.7735 48.9414 47.4575 41.0052 60.6261 0.4691 28.0547 36.8706 6.4286 252.4565 14.3762 25.0500 15.6111 50.9248 1.3504 7.3406 73.7806 24.1703 32.6322 48.2022 0.8114 0.0925 3.6097 240.7833 11.6150 21.0745 13.9395 3.6624 9.9041 80.5307 47.1790 7.0222 363.3132 2.8938 1.1738 3.3712 78.0019 0.1307 97.5644 7.7298 12.4739 0.9252 54.3189 7.2405 2.4228 0.7266 37.4246 286.1862 47.1077 26.1289 9.4491 4.6079 13.8005 1.5081 3.4672 3.0861 0.0941 4.1778 8.0072 36.5119 14.6133 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.16 0.05 0.13 0.18 0.08 -0.08 0.19 0.04 -0.06 -0.17 -0.05 -0.13 -0.23 -0.10 0.14 -0.19 0.02 0.02 -0.17 -0.11 -0.15 0.01 -0.02 0.07 -0.14 -0.04 0.02 0.01 0.01 0.00 0.20 0.06 -0.10 -0.03 -0.02 0.02 0.12 0.04 0.09 0.07 0.09 -0.04 0.08 -0.03 -0.10 -0.15 -0.06 0.11 -0.02 0.06 -0.02 0.00 -0.06 0.05 -0.05 -0.01 0.07 -0.02 0.01 0.06 -0.01 0.01 0.03 0.22 0.12 -0.04 0.24 0.03 -0.14 0.02 -0.02 0.14 0.09 0.14 -0.09 0.12 -0.07 -0.14 -0.06 -0.04 -0.24 0.04 -0.03 0.17 -0.06 0.10 -0.06 -0.03 -0.11 -0.06 -0.25 -0.08 0.03 0.04 -0.10 0.06 0.04 -0.11 0.06 0.04 -0.11 0.15 0.05 0.27 -0.11 -0.11 0.16 -0.04 -0.03 0.09 -0.06 -0.09 0.22 -0.11 -0.04 -0.19 -0.04 -0.05 0.12 0.01 0.01 -0.03 0.02 0.05 -0.12 0.01 0.01 -0.06 0.01 0.04 -0.10 0.01 0.05 -0.13 -0.01 0.00 -0.01 0.01 -0.03 0.13 0.00 0.03 -0.07 -0.02 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