Gaussian 09 GINC-KIMIK2023 CBGUSER 000039096 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:19,15,12,13,18,20,9,10,16,21,11,17,7,14,6,8,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,18.1,19.1/rA:36OOO1O1N2CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3s6;s7;s7;s2;s9;s10;s5s11;s12s13;s14;s1s4;s16;s17;s18;s5s20;s6;s9;s10;s11;s11;s12;s13;s15;s16;s18;s20;s21;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18436.inp" -scrdir="/scratch/" chk=000039096.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000039096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 6 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 19 20 20 21 6 17 8 11 8 17 14 21 7 8 22 9 10 12 23 13 24 14 25 26 15 27 15 28 16 29 18 30 19 20 31 34 35 36 21 32 33 1.426 1.3633 1.3659 1.431 1.2245 1.2227 1.3484 1.352 1.4916 1.5229 1.0986 1.395 1.3947 1.3949 1.0866 1.3949 1.0868 1.5005 1.097 1.0967 1.3948 1.086 1.3949 1.0861 1.3817 1.086 1.3904 1.0845 1.4852 1.3905 1.0858 1.093 1.093 1.0939 1.3855 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 8 14 1 1 1 7 7 8 6 6 9 2 2 3 7 7 12 7 7 13 2 2 2 14 14 25 9 9 15 10 10 15 5 5 11 12 12 13 14 14 18 1 1 4 16 16 20 17 17 17 34 34 35 18 18 21 5 5 20 1 2 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 17 11 21 7 8 22 8 22 22 9 10 10 3 6 6 12 23 23 13 24 24 14 25 26 25 26 26 15 27 27 15 28 28 11 16 16 13 29 29 18 30 30 4 19 19 20 31 31 34 35 36 35 36 36 21 32 32 20 33 33 115.5967 115.5596 116.0648 109.3454 108.5491 106.6165 113.2252 109.4799 109.4076 119.9984 120.0006 120.0011 125.7281 109.5805 124.6873 119.999 121.5584 118.4376 120.0004 120.7195 119.28 109.0482 109.3052 110.0308 109.4513 110.6144 108.3711 119.9985 120.0166 119.9847 120.0006 120.0038 119.9956 116.3268 124.6329 119.0402 120.0005 120.003 119.9965 117.6176 122.0228 120.3594 126.762 111.6607 121.5774 119.7358 120.1396 120.1246 109.8209 109.7933 109.8119 110.4488 108.4791 108.4587 117.9094 121.0053 121.0853 124.0395 115.1708 120.7897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 17 17 17 6 6 11 11 8 8 8 21 21 14 14 1 1 8 8 22 22 1 1 7 7 22 22 6 6 10 10 6 6 9 9 7 7 23 23 7 7 24 24 2 2 25 25 26 26 9 9 27 27 10 10 28 28 5 5 11 11 14 14 30 30 1 1 1 4 4 4 16 16 31 31 18 18 32 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 6 6 6 17 17 8 8 11 11 11 14 14 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 7 8 22 4 19 3 6 14 25 26 11 16 20 33 9 10 9 10 9 10 2 3 2 3 2 3 12 23 12 23 13 24 13 24 15 27 15 27 15 28 15 28 5 16 5 16 5 16 13 29 13 29 12 29 12 29 18 30 18 30 20 31 20 31 34 35 36 34 35 36 21 32 21 32 5 33 5 33 -179.9978 -56.0352 61.7335 -0.0089 179.9816 -0.0015 -179.2864 -179.998 60.3828 -58.5092 -179.9978 -0.016 -0.0003 -179.9923 31.1538 -148.8371 -90.0138 89.9953 147.6197 -32.3712 143.755 -35.539 -94.6294 86.0766 27.7774 -151.5166 -179.9804 0.847 0.0105 -179.1621 179.9868 -0.1309 -0.0041 179.8781 -0.0066 -179.8051 179.1915 -0.6069 -0.0062 179.9474 -179.8901 0.0635 -90.0159 90.0012 29.5127 -150.4702 148.8507 -31.1322 -0.0036 -179.9318 179.7949 -0.1333 0.01 179.9382 -179.9436 -0.0154 0.0229 179.8682 -179.9958 -0.1504 -0.0133 179.9539 -179.8614 0.1059 60.9115 -60.7167 -179.8816 -119.0974 119.2744 0.1095 -0.0011 179.9939 -179.9683 0.0267 0.0083 180.0 -179.9866 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10488 LenP2D= 33219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.56D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00048 0.00172 0.00214 0.00527 0.00922 0.01663 0.01930 0.02124 0.02150 0.02155 0.02156 0.02157 0.02161 0.02165 0.02182 0.02215 0.02243 0.02250 0.02293 0.02296 0.02489 0.02631 0.02916 0.03485 0.04477 0.04760 0.05815 0.06394 0.06554 0.07019 0.07358 0.07564 0.08215 0.11353 0.14672 0.15322 0.15692 0.15883 0.15950 0.15999 0.16000 0.16005 0.16006 0.16021 0.16060 0.16252 0.16732 0.17973 0.18717 0.21498 0.21642 0.22001 0.22020 0.22084 0.22897 0.23431 0.23813 0.24252 0.24631 0.25064 0.25454 0.25962 0.27841 0.28783 0.31646 0.32902 0.33866 0.33977 0.34076 0.34282 0.34343 0.34511 0.34643 0.34897 0.35200 0.35210 0.35270 0.35282 0.35285 0.35357 0.35403 0.35590 0.35716 0.40822 0.42076 0.42513 0.43652 0.44644 0.45010 0.45119 0.46430 0.46518 0.47188 0.47404 0.49733 0.50495 0.53394 0.54281 0.56190 0.88744 0.93120 RFO step: Lambda=-5.28374614D-09. 1 2 0.00026081 0.00000004 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D76 D77 D78 2.79791 2.66409 2.63184 2.80528 2.35299 2.36135 2.58585 2.57510 2.87229 2.91899 2.08522 2.67864 2.67414 2.66731 2.06913 2.67137 2.07165 2.87224 2.08172 2.08781 2.67488 2.07026 2.67219 2.07015 2.67225 2.07064 2.67146 2.06570 2.85044 2.67026 2.06964 2.08119 2.08891 2.07858 2.67277 2.06823 2.07147 2.01217 2.05056 2.05687 1.88042 1.90179 1.92061 1.93204 1.94900 1.87979 2.09617 2.09619 2.09039 2.18706 1.88989 2.20556 2.09401 2.08426 2.10485 2.09719 2.09114 2.09486 1.94241 1.84557 1.90942 1.92697 1.92739 1.91024 2.09860 2.09069 2.09390 2.09523 2.09122 2.09671 1.98280 2.14616 2.15422 2.09093 2.09640 2.09585 2.06650 2.10162 2.11502 2.13554 1.92693 2.22065 2.08150 2.09606 2.10563 1.93703 1.90044 1.91664 1.88108 1.93142 1.89619 2.06465 2.11931 2.09922 2.15066 2.02167 2.11086 2.99914 -1.18697 0.87046 -0.06926 3.06060 -0.03459 3.06965 -1.84240 2.34790 0.29228 -3.13220 0.00651 -0.00079 3.14124 0.82853 -2.34501 -1.24934 1.86031 2.93954 -0.23400 2.79688 -0.38257 -1.42139 1.68234 0.71387 -2.46558 3.11564 -0.03759 0.00589 3.13585 -3.11103 0.03010 -0.00128 3.13985 -0.00687 3.13551 -3.13668 0.00570 -0.00237 -3.13659 3.13968 0.00546 -3.03798 0.10651 -0.99402 2.15047 1.12094 -2.01775 0.00321 3.14002 -3.13917 -0.00236 0.00142 -3.13540 3.13561 -0.00120 -0.00731 3.12481 3.13112 -0.01995 0.00231 -3.13969 -3.12973 0.01145 0.63674 -1.43112 2.77786 -2.51730 1.69802 -0.37618 0.00292 -3.14101 -3.13826 0.00100 -0.00385 3.13728 3.14005 -0.00201 0.00003 -0.00003 0.00002 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00006 0.00006 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 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0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00017 -0.00012 -0.00016 0.00012 0.00010 -0.00010 -0.00009 -0.00008 -0.00007 -0.00009 -0.00001 0.00003 -0.00001 -0.00004 0.00014 0.00016 0.00017 0.00018 0.00007 0.00008 -0.00010 -0.00010 -0.00014 -0.00013 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00023 0.00019 0.00025 0.00021 0.00024 0.00020 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00009 0.00008 0.00008 0.00008 0.00006 0.00006 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 2.79807 2.66399 2.63193 2.80529 2.35296 2.36137 2.58586 2.57509 2.87226 2.91895 2.08521 2.67864 2.67414 2.66731 2.06913 2.67137 2.07165 2.87223 2.08172 2.08781 2.67488 2.07026 2.67219 2.07015 2.67225 2.07064 2.67147 2.06570 2.85047 2.67025 2.06964 2.08119 2.08891 2.07858 2.67277 2.06823 2.07147 2.01214 2.05055 2.05687 1.88038 1.90176 1.92056 1.93211 1.94905 1.87981 2.09618 2.09618 2.09039 2.18704 1.88984 2.20563 2.09401 2.08427 2.10484 2.09720 2.09114 2.09485 1.94240 1.84560 1.90942 1.92695 1.92739 1.91024 2.09860 2.09068 2.09390 2.09523 2.09122 2.09671 1.98280 2.14616 2.15422 2.09092 2.09640 2.09585 2.06651 2.10163 2.11501 2.13557 1.92695 2.22060 2.08150 2.09605 2.10564 1.93703 1.90044 1.91663 1.88109 1.93141 1.89619 2.06465 2.11932 2.09921 2.15065 2.02167 2.11086 2.99898 -1.18709 0.87030 -0.06914 3.06071 -0.03468 3.06956 -1.84248 2.34783 0.29219 -3.13221 0.00654 -0.00080 3.14121 0.82868 -2.34485 -1.24917 1.86049 2.93961 -0.23392 2.79678 -0.38267 -1.42153 1.68221 0.71385 -2.46561 3.11567 -0.03758 0.00590 3.13584 -3.11103 0.03008 -0.00126 3.13985 -0.00689 3.13551 -3.13669 0.00571 -0.00240 -3.13660 3.13967 0.00548 -3.03775 0.10670 -0.99377 2.15068 1.12118 -2.01756 0.00322 3.14004 -3.13919 -0.00237 0.00144 -3.13538 3.13561 -0.00121 -0.00734 3.12476 3.13113 -0.01995 0.00232 -3.13968 -3.12971 0.01147 0.63683 -1.43104 2.77794 -2.51722 1.69809 -0.37612 0.00293 -3.14099 -3.13825 0.00102 -0.00387 3.13730 3.14003 -0.00200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.001007 0.000261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.677421e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 6 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 19 20 20 21 6 17 8 11 8 17 14 21 7 8 22 9 10 12 23 13 24 14 25 26 15 27 15 28 16 29 18 30 19 20 31 34 35 36 21 32 33 1.4806 1.4098 1.3927 1.4845 1.2451 1.2496 1.3684 1.3627 1.5199 1.5447 1.1035 1.4175 1.4151 1.4115 1.0949 1.4136 1.0963 1.5199 1.1016 1.1048 1.4155 1.0955 1.4141 1.0955 1.4141 1.0957 1.4137 1.0931 1.5084 1.413 1.0952 1.1013 1.1054 1.0999 1.4144 1.0945 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 8 14 1 1 1 7 7 8 6 6 9 2 2 3 7 7 12 7 7 13 2 2 2 14 14 25 9 9 15 10 10 15 5 5 11 12 12 13 14 14 18 1 1 4 16 16 20 17 17 17 34 34 35 18 18 21 5 5 20 1 2 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 17 11 21 7 8 22 8 22 22 9 10 10 3 6 6 12 23 23 13 24 24 14 25 26 25 26 26 15 27 27 15 28 28 11 16 16 13 29 29 18 30 30 4 19 19 20 31 31 34 35 36 35 36 36 21 32 32 20 33 33 115.2887 117.4886 117.85 107.7403 108.9648 110.0429 110.6975 111.6696 107.7042 120.1015 120.1026 119.7708 125.3092 108.2829 126.3694 119.9777 119.4196 120.5993 120.1602 119.8134 120.0264 111.292 105.7436 109.4019 110.4075 110.4311 109.4488 120.241 119.7875 119.9715 120.0478 119.8183 120.1326 113.6062 122.9661 123.4275 119.8014 120.1147 120.0834 118.402 120.414 121.1817 122.3574 110.4049 127.2338 119.261 120.0955 120.6435 110.9838 108.8872 109.8155 107.7782 110.662 108.6436 118.2959 121.4275 120.2765 123.2235 115.833 120.9435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 17 17 17 6 6 11 11 8 8 8 21 21 14 14 1 1 8 8 22 22 1 1 7 7 22 22 6 6 10 10 6 6 9 9 7 7 23 23 7 7 24 24 2 2 25 25 26 26 9 9 27 27 10 10 28 28 5 5 11 11 14 14 30 30 1 1 1 4 4 4 16 16 31 31 18 18 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 6 6 6 17 17 8 8 11 11 11 14 14 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 7 8 22 4 19 3 6 14 25 26 11 16 20 33 9 10 9 10 9 10 2 3 2 3 2 3 12 23 12 23 13 24 13 24 15 27 15 27 15 28 15 28 5 16 5 16 5 16 13 29 13 29 12 29 12 29 18 30 18 30 20 31 20 31 34 35 36 34 35 36 21 32 21 32 5 33 5 171.8383 -68.0084 49.8738 -3.9683 175.3596 -1.9817 175.8778 -105.5617 134.5248 16.7463 -179.4617 0.3731 -0.0454 179.9801 47.4714 -134.3589 -71.582 106.5877 168.423 -13.4074 160.2496 -21.9197 -81.4395 96.3912 40.9017 -141.2675 178.5132 -2.1536 0.3375 179.6707 -178.249 1.7245 -0.0733 179.9002 -0.3935 179.6515 -179.7187 0.3263 -0.136 -179.7134 179.8905 0.3131 -174.0636 6.1025 -56.9532 123.2129 64.225 -115.6088 0.1838 179.91 -179.8614 -0.1352 0.0814 -179.6449 179.6574 -0.0689 -0.4189 179.0383 179.3997 -1.1431 0.1325 -179.8913 -179.3203 0.6559 36.4825 -81.9973 159.1594 -144.2305 97.2897 -21.5536 0.1671 -179.9665 -179.8089 0.0574 -0.2206 179.7526 179.9114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:19,15,12,13,18,20,9,10,16,21,11,17,7,14,6,8,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,18.1,19.1/rA:36OOO1O1N2CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3s6;s7;s7;s2;s9;s10;s5s11;s12s13;s14;s1s4;s16;s17;s18;s5s20;s6;s9;s10;s11;s11;s12;s13;s15;s16;s18;s20;s21;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.495134 0.000000 2.788058 2.306232 0.000000 2.312746 3.283161 3.052085 0.000000 6.305538 3.142176 4.934111 5.086848 0.000000 1.426003 2.362021 2.437464 2.728408 5.345360 0.000000 2.380702 3.227853 3.254044 4.196389 6.281180 1.491646 0.000000 2.394642 1.365924 1.224549 2.726838 4.372849 1.522879 2.517093 0.000000 2.751581 4.332289 3.649957 4.910065 7.462165 2.500332 1.394973 3.346778 0.000000 3.624045 3.545169 4.263039 5.156333 6.274649 2.500156 1.394735 3.346470 2.415971 0.000000 4.677126 1.431009 2.714677 4.084107 2.421656 3.694334 4.498796 2.366474 5.455670 4.780265 0.000000 4.115982 5.410026 4.862321 6.291801 8.475450 3.782134 2.416082 4.574969 1.394893 2.789788 6.473226 0.000000 4.743780 4.802788 5.337822 6.485765 7.451103 3.781947 2.415859 4.574639 2.789679 1.394853 5.915043 2.415982 0.000000 5.842411 2.387680 4.191175 5.081501 1.348386 4.733672 5.451184 3.650513 6.564788 5.398359 1.500544 7.476980 6.476838 0.000000 4.940347 5.605126 5.588117 6.968828 8.470599 4.281362 2.789716 5.078721 2.415910 2.416046 6.671917 1.394781 1.394948 7.438550 0.000000 6.671181 3.201503 5.003911 6.255122 2.417634 5.411273 5.798692 4.437932 6.885994 5.465241 2.484689 7.579824 6.316956 1.381722 7.327873 0.000000 1.363269 3.738684 3.028669 1.222720 6.061923 2.360457 3.639899 2.803540 4.090921 4.786633 4.720481 5.466836 6.005171 5.856721 6.288802 6.902736 0.000000 7.848758 4.408366 6.347009 7.294827 2.795275 6.572255 6.949472 5.714197 8.105341 6.452837 3.749620 8.743119 7.237598 2.371419 8.353795 1.390425 8.027189 0.000000 2.357748 5.195315 4.130157 2.367004 7.418899 3.673965 4.727837 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5.907654 5.389173 7.144952 7.636472 4.718611 3.441396 5.212438 2.174594 3.920923 6.763700 1.095536 3.441018 6.505976 2.180180 5.484152 6.289669 5.857209 6.786194 7.111746 7.875501 5.592201 2.513101 5.017192 7.747868 6.938115 0.000000 5.709281 5.390428 6.539690 7.238456 7.401428 4.718936 3.442586 5.561647 3.924627 2.176810 6.460735 3.442276 1.095478 6.184952 2.180579 5.046404 6.927871 5.458966 8.003917 6.831943 7.653250 4.750815 5.019502 2.506933 6.984049 7.242073 4.348358 0.000000 6.081630 6.368192 6.746047 8.110362 7.978110 5.448008 3.928380 6.144431 3.443629 3.442618 7.295819 2.181884 2.180264 6.831414 1.095736 5.551557 7.476514 5.692516 8.253964 7.048868 8.047930 5.947745 4.352857 4.348358 8.097958 7.819609 2.512552 2.513244 0.000000 4.904200 2.487144 3.745684 5.885505 3.424363 3.586818 3.095851 3.073028 3.531258 3.093394 2.823724 3.919799 3.528148 2.181664 3.919516 1.093119 5.873518 2.189424 7.152377 3.439534 3.867009 3.967310 4.097349 3.409506 3.604852 3.544727 4.682285 4.093365 4.683101 0.000000 7.254668 4.912903 5.924730 8.396318 3.927931 6.029275 5.229714 5.504731 5.235661 4.967710 4.756298 4.988868 4.702291 3.427566 4.714473 2.179610 8.317193 1.095209 9.506152 2.184890 3.429921 6.447915 5.816066 5.376725 5.422374 5.376552 5.412645 4.939677 4.959187 2.528880 0.000000 9.068967 6.166591 7.110733 9.821975 3.421538 7.853495 7.377377 6.933324 7.408810 7.265912 5.385680 7.337342 7.188179 3.870772 7.225505 3.442495 9.924257 2.192552 11.125972 1.094459 2.181550 8.233420 7.779644 7.530324 5.829840 5.829048 7.653795 7.401503 7.464770 4.364466 2.541948 0.000000 9.039790 5.759695 6.638207 9.228099 2.088134 7.884953 7.895392 6.632880 8.125147 8.023004 4.506200 8.473971 8.372032 3.312556 8.593108 3.869990 9.568204 3.432551 10.779966 2.190078 1.096176 8.171621 8.294355 8.111392 4.669918 4.724638 8.889908 8.718913 9.092366 4.961991 4.355780 2.529815 0.000000 2.520121 6.035757 4.775579 3.282793 9.373029 3.980739 4.733557 4.805786 4.826592 5.834932 7.178700 5.977332 6.821432 8.202793 6.884600 8.188740 2.162848 9.424437 1.101318 10.488582 10.417100 4.357424 4.302409 6.137801 7.735012 6.951364 6.375305 7.732112 7.831936 7.392539 9.665604 11.465439 11.345254 0.000000 2.830879 5.670004 3.938225 3.037126 8.625532 4.149533 5.144892 4.378784 5.152656 6.428721 6.518529 6.434531 7.497981 7.615013 7.502581 7.838883 2.139308 9.086055 1.105403 9.973158 9.720627 4.676150 4.391415 6.751157 7.092531 6.042247 6.760219 8.483717 8.491733 7.233740 9.484278 10.966692 10.550720 1.782762 0.000000 3.316999 6.158150 4.978055 2.664793 9.448062 4.565029 5.721384 5.071850 6.080235 6.781925 7.142271 7.371200 7.963564 8.396719 8.223329 8.669760 2.147084 10.004708 1.099938 10.930433 10.631483 4.687057 5.559778 6.858157 7.497474 6.819723 7.863220 8.826515 9.241031 8.001798 10.416677 11.968985 11.474092 1.810427 1.791413 0.000000 0.4161406 0.2092649 0.1531729 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10700 LenP2D= 34015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.01D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.711889649722 -972.625608685862 0.086280963860 -972.947681089524 -0.322072403662 -972.987123682697 -0.039442593174 -973.088834670468 -0.101710987771 -973.093274500740 -0.004439830272 -973.093913572726 -0.000639071986 -973.094141158967 -0.000227586241 -973.094152041976 -0.000010883009 -973.094125582263 0.000026459713 -973.094125426414 0.000000155849 -973.094125894741 -0.000000468327 -973.094125961552 -0.000000066811 -973.094125982907 -0.000000021356 -973.094125985142 -0.000000002235 -973.094125985174 -0.000000000032 -973.094125985187 -0.000000000013 -973.094125985 17 9.699665796085e+02 -5.440799033687e+03 1.913650323434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42394507e-01 -1.55203524e+00 -2.95310409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025684177 -0.000630131 0.004815894 0.010011423 -0.011117932 -0.020389681 0.004159376 0.010442831 0.033636782 -0.048604810 -0.006246232 -0.006514469 -0.002885760 0.008484269 -0.003463999 -0.015817677 -0.008005386 -0.016691708 0.000709594 0.005997732 0.001928251 0.001138573 -0.005839427 -0.023011872 0.009223280 0.004634374 0.010962833 -0.008733518 -0.003537795 -0.006722849 -0.023259435 0.008799979 0.019107719 0.007440609 -0.000963865 0.004807022 -0.004506811 -0.008588500 -0.004267887 0.026775188 0.014943658 0.010449299 0.006596586 -0.011872727 0.001129311 -0.003889567 -0.017607031 0.002181030 0.027762909 0.028554747 0.002550548 -0.006376452 -0.021509426 0.001822474 0.009040966 0.008078833 0.000266523 -0.010788235 -0.008282474 -0.004721286 -0.003509225 0.021150767 -0.008430254 -0.009180272 -0.002647382 -0.001095028 -0.000990330 0.006630431 -0.000259837 -0.005508966 0.002156863 -0.003386063 0.000726525 0.004785556 0.001136912 0.002897907 -0.002581095 0.005205601 0.005434326 -0.000097759 0.003516748 -0.002374758 -0.005080273 -0.003227960 0.003300889 -0.005979740 0.000379530 0.005117448 -0.002216340 0.003851780 -0.002210220 -0.006421580 0.000559856 -0.006062085 -0.000860990 -0.003348869 -0.004630185 0.005111436 -0.004206055 0.008766001 -0.000988839 -0.001863155 0.007538156 -0.001049953 0.003708527 -0.002995625 0.002353404 -0.000415668 0.048604810 0.011036830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -973.118033101770 -973.118043352620 -0.000010250850 -973.118043242518 0.000000110102 -973.118043383469 -0.000000140951 -973.118043388530 -0.000000005060 -973.118043390718 -0.000000002189 -973.118043390774 -0.000000000056 -973.118043390754 0.000000000020 -973.118043391 8 9.685041210467e+02 -5.456994868890e+03 1.922569643252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819316 -18.814228 -18.775589 -18.768202 -14.004469 -10.042764 -10.037184 -9.988403 -9.963662 -9.955698 -9.943270 -9.934528 -9.930562 -9.922291 -9.921660 -9.920620 -9.920317 -9.920081 -9.919135 -9.917457 -9.911158 -1.026809 -1.012691 -0.948947 -0.938799 -0.873656 -0.795098 -0.741105 -0.736759 -0.719384 -0.690331 -0.687674 -0.669061 -0.636786 -0.582629 -0.570696 -0.563140 -0.548384 -0.537474 -0.499535 -0.483856 -0.475211 -0.469728 -0.448300 -0.443808 -0.430597 -0.423734 -0.417277 -0.415782 -0.409760 -0.408705 -0.403067 -0.390777 -0.386478 -0.384977 -0.366849 -0.363818 -0.358193 -0.353011 -0.339303 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.244538 -0.220384 -0.203895 -0.218577 0.015618 -0.234521 0.419069 0.250565 -0.374166 -0.427843 -0.383480 -0.228890 -0.233219 0.155779 -0.241838 -0.328214 0.300642 -0.183986 -0.779103 -0.175541 -0.380924 0.276600 0.265289 0.252603 0.264053 0.221305 0.233996 0.233133 0.235261 0.252493 0.245384 0.241495 0.251991 0.243515 0.251199 0.249133 0.00000 -10.04276 -10.03718 -9.98840 -9.96366 -9.95570 -9.94327 -9.93453 -9.93056 -9.92229 -9.92166 -9.92062 -9.92032 -9.92008 -9.91914 -9.91746 -9.91116 -1.02681 -1.01269 -0.94895 -0.93880 -0.87366 -0.79510 -0.74111 -0.73676 -0.71938 -0.69033 -0.68767 -0.66906 -0.63679 -0.58263 -0.57070 -0.56314 -0.54838 -0.53747 -0.49954 -0.48386 -0.47521 -0.46973 -0.44830 -0.44381 -0.43060 -0.42373 -0.41728 -0.41578 -0.40976 -0.40871 -0.40307 -0.39078 -0.38648 -0.38498 -0.36685 -0.36382 -0.35819 -0.35301 -0.33930 -0.33302 -0.32924 -0.32473 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0.07160 0.22923 1.17444 0.81418 0.77044 0.49466 0.93174 0.88421 0.76238 0.16725 0.14594 0.21481 0.50666 0.21297 0.51208 0.22288 0.51490 0.24271 0.50963 0.23156 0.50282 0.22924 0.51531 0.25445 0.51546 0.25258 0.51542 0.25213 0.51120 0.22136 0.51458 0.24377 0.51342 0.25482 0.51633 0.24128 0.50427 0.24528 0.50055 0.23932 0.50472 0.24920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.271216 -0.264044 -0.208049 -0.238565 -0.020485 -0.264237 0.460548 0.250718 -0.358540 -0.440802 -0.355136 -0.219849 -0.228246 0.110538 -0.239232 -0.293993 0.315108 -0.183397 -0.760937 -0.179253 -0.360049 0.280370 0.265045 0.242390 0.258807 0.267944 0.230244 0.231954 0.232452 0.267445 0.241651 0.231768 0.242390 0.250450 0.260133 0.246078 0.00000 4.71267803e-01 -1.67013247e+00 -8.20807613e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1978 -4.2451 -0.2086 4.4157 -112.2424 -114.1736 -120.6676 10.4658 2.3503 1.6284 3.4521 1.5209 -4.9730 10.4658 2.3503 1.6284 2.6730 -88.4183 6.7542 16.2980 -6.9858 36.8836 15.5818 -19.1510 27.0902 20.4921 -5117.9420 -3230.5207 -576.9299 -154.8346 157.9006 -514.4916 69.8558 227.1262 -9.8867 -1229.2648 -1002.3990 -657.6529 -57.1817 117.0069 -216.7295 0 -973.1180434 7.592E-9 1.003E-5 2.5665548,1.1307709,-3.6973257,7.7811018,1.7473764,1.2106722 C01 [X(C16H15N1O4)] 0.4712678 -1.6701325 -0.0820808 @ 0.000027258 0.000038499 0.000013942 -0.000008726 -0.000006292 -0.000020591 -0.000001476 -0.000004107 -0.000019515 -0.000001262 0.000005334 -0.000006575 0.000001863 0.000004662 -0.000006129 -0.000036443 -0.000025731 -0.000022437 0.000004393 0.000004850 0.000005751 0.000028179 0.000013975 0.000035595 -0.000002821 -0.000000189 0.000000957 0.000001546 -0.000002723 0.000002337 -0.000006975 0.000004640 -0.000001954 -0.000001372 -0.000000875 0.000003412 -0.000002439 -0.000003836 0.000004713 0.000000339 0.000003863 0.000001633 -0.000001747 -0.000002463 0.000006174 0.000001060 0.000002099 -0.000001369 0.000000878 -0.000042182 0.000000308 -0.000003230 0.000002326 0.000000682 0.000008355 0.000001762 0.000001463 -0.000001142 0.000004673 -0.000001981 -0.000003952 0.000002515 -0.000002822 0.000003974 -0.000001431 0.000001745 -0.000001089 -0.000000744 0.000002641 0.000001104 -0.000004726 0.000001464 0.000001153 -0.000000195 -0.000005075 0.000001482 0.000001346 -0.000004102 -0.000003847 0.000000978 0.000005874 -0.000000591 -0.000003171 0.000004486 -0.000003012 -0.000001836 0.000007197 -0.000000057 0.000000322 -0.000000624 -0.000001892 0.000002717 0.000001930 -0.000003241 0.000005064 0.000000341 -0.000000887 0.000006204 -0.000003627 0.000001307 -0.000002605 -0.000000638 0.000000475 -0.000000465 -0.000002160 0.000002836 -0.000002259 -0.000003047 270.17549999999983 AuxInfo=1/0/N:19,15,12,13,18,20,9,10,16,21,11,17,7,14,6,8,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,18.1,19.1/rA:36OOO1O1N2CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3s6;s7;s7;s2;s9;s10;s5s11;s12s13;s14;s1s4;s16;s17;s18;s5s20;s6;s9;s10;s11;s11;s12;s13;s15;s16;s18;s20;s21;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000039096 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:19,15,12,13,18,20,9,10,16,21,11,17,7,14,6,8,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,18.1,19.1/rA:36OOO1O1N2CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3s6;s7;s7;s2;s9;s10;s5s11;s12s13;s14;s1s4;s16;s17;s18;s5s20;s6;s9;s10;s11;s11;s12;s13;s15;s16;s18;s20;s21;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20070.inp" -scrdir="/scratch/" chk=000039096-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 000039096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000055 0.103314 0.028881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.322106e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.8030478958 240 564 240 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:19,15,12,13,18,20,9,10,16,21,11,17,7,14,6,8,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,18.1,19.1/rA:36OOO1O1N2CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3s6;s7;s7;s2;s9;s10;s5s11;s12s13;s14;s1s4;s16;s17;s18;s5s20;s6;s9;s10;s11;s11;s12;s13;s15;s16;s18;s20;s21;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641420 0.000000 2.828753 2.344069 0.000000 2.331205 3.735173 3.307699 0.000000 7.060846 3.705595 4.718616 7.149502 0.000000 1.480591 2.382302 2.493472 2.727009 5.903445 0.000000 2.423597 3.091091 3.361236 4.207639 6.101470 1.519950 0.000000 2.462646 1.392710 1.245150 2.982320 4.617871 1.544661 2.521073 0.000000 2.889236 4.001468 3.580642 5.024702 6.494185 2.545696 1.417473 3.191026 0.000000 3.617769 3.566987 4.533742 5.097711 6.341528 2.543671 1.415091 3.507249 2.450236 0.000000 4.900475 1.484490 2.814002 4.749790 2.418333 3.782149 4.403167 2.460066 5.082193 4.856542 0.000000 4.239528 5.060076 4.855633 6.400397 7.081117 3.842122 2.449672 4.463222 1.411481 2.825390 6.037441 0.000000 4.769298 4.724258 5.595634 6.461065 6.938330 3.843759 2.451718 4.695311 2.829159 1.413628 5.847658 2.448006 0.000000 5.814169 2.480425 3.718225 6.089262 1.368374 4.594243 4.744499 3.413074 5.216382 4.993728 1.519924 5.861556 5.661830 0.000000 5.021125 5.365402 5.731662 7.019234 7.289421 4.352281 2.832651 5.087527 2.451195 2.449440 6.376543 1.415487 1.414062 6.065833 0.000000 5.723233 2.848472 4.077774 6.477701 2.444987 4.437518 4.128284 3.610162 4.474401 4.176385 2.584159 4.840947 4.563852 1.414096 4.883112 0.000000 1.409773 4.094487 3.184612 1.249573 7.526458 2.441907 3.722315 3.007564 4.279324 4.800351 5.211873 5.644877 6.052767 6.386591 6.409100 6.571698 0.000000 6.985305 4.261127 5.333272 7.876312 2.832730 5.732926 5.199421 4.972274 5.334197 5.093259 3.854707 5.371445 5.128062 2.428968 5.269551 1.413677 7.913590 0.000000 2.396978 5.512698 4.185245 2.473376 8.782546 3.762837 4.808797 4.309834 5.042289 5.961817 6.541010 6.327842 7.085782 7.685230 7.244841 7.850630 1.508389 9.144590 0.000000 8.080339 5.089644 6.088608 8.747949 2.443224 6.853556 6.488309 5.884754 6.613367 6.447900 4.293453 6.703688 6.536090 2.777001 6.664981 2.438843 8.886404 1.413039 10.112142 0.000000 8.063848 4.817381 5.783851 8.380600 1.362683 6.875557 6.822334 5.689407 7.069420 6.933353 3.684870 7.416438 7.282957 2.339132 7.518980 2.774505 8.667217 2.427313 9.902204 1.414368 0.000000 2.128291 2.474163 3.257532 2.549031 6.153593 1.103454 2.183226 2.154124 3.461221 2.657528 3.934881 4.628030 4.066030 4.864795 4.871822 4.796205 2.655697 6.122004 4.090548 7.216682 7.179351 0.000000 2.647899 4.222649 3.151822 4.801888 6.647000 2.741837 2.175510 3.138624 1.094935 3.438901 5.183052 2.182787 3.924050 5.444290 3.446778 4.901844 3.928216 5.799880 4.476103 6.963693 7.289460 3.800734 0.000000 3.934478 3.467368 4.865592 4.945606 6.377276 2.746865 2.178730 3.692954 3.443240 1.096272 4.784730 3.921661 2.179704 5.058294 3.442806 4.407198 4.889192 5.396553 6.170640 6.677093 7.049302 2.405053 4.342705 0.000000 5.527823 2.074765 3.673441 4.967402 2.690460 4.396706 5.145034 3.220909 5.992178 5.438941 1.101596 6.958206 6.487158 2.165953 7.178959 3.315475 5.653279 4.487490 7.029869 4.766285 3.989798 4.289755 6.145932 5.154952 0.000000 4.881942 2.124616 2.363658 4.639717 2.745003 4.036187 4.799236 2.523556 5.282026 5.508528 1.104820 6.329495 6.518482 2.168680 6.883738 3.275362 5.051662 4.456451 6.230745 4.765618 4.025075 4.356539 5.150505 5.556061 1.801283 0.000000 4.914022 5.907654 5.389173 7.144952 7.636472 4.718612 3.441396 5.212438 2.174594 3.920923 6.763700 1.095537 3.441018 6.505975 2.180180 5.484151 6.289669 5.857210 6.786195 7.111746 7.875501 5.592201 2.513101 5.017192 7.747868 6.938115 0.000000 5.709282 5.390428 6.539690 7.238455 7.401427 4.718936 3.442586 5.561647 3.924628 2.176810 6.460735 3.442276 1.095478 6.184952 2.180580 5.046403 6.927870 5.458966 8.003917 6.831942 7.653249 4.750815 5.019503 2.506933 6.984048 7.242072 4.348358 0.000000 6.081631 6.368193 6.746047 8.110362 7.978111 5.448008 3.928380 6.144431 3.443630 3.442618 7.295820 2.181884 2.180264 6.831414 1.095736 5.551557 7.476515 5.692516 8.253964 7.048867 8.047930 5.947746 4.352857 4.348359 8.097958 7.819609 2.512552 2.513244 0.000000 4.904200 2.487145 3.745684 5.885505 3.424364 3.586819 3.095851 3.073028 3.531258 3.093393 2.823725 3.919799 3.528148 2.181664 3.919516 1.093119 5.873518 2.189424 7.152377 3.439534 3.867009 3.967310 4.097349 3.409506 3.604852 3.544727 4.682285 4.093364 4.683100 0.000000 7.254668 4.912903 5.924730 8.396317 3.927931 6.029275 5.229714 5.504731 5.235661 4.967709 4.756298 4.988868 4.702291 3.427566 4.714473 2.179609 8.317192 1.095208 9.506152 2.184889 3.429921 6.447915 5.816065 5.376724 5.422374 5.376551 5.412645 4.939677 4.959187 2.528879 0.000000 9.068967 6.166591 7.110733 9.821974 3.421538 7.853495 7.377377 6.933324 7.408810 7.265912 5.385680 7.337342 7.188179 3.870772 7.225506 3.442495 9.924257 2.192552 11.125972 1.094459 2.181550 8.233420 7.779644 7.530323 5.829840 5.829048 7.653795 7.401502 7.464770 4.364466 2.541948 0.000000 9.039790 5.759695 6.638207 9.228099 2.088134 7.884953 7.895392 6.632880 8.125147 8.023003 4.506201 8.473970 8.372032 3.312557 8.593108 3.869990 9.568204 3.432551 10.779966 2.190078 1.096176 8.171622 8.294354 8.111392 4.669919 4.724638 8.889908 8.718913 9.092366 4.961991 4.355780 2.529815 0.000000 2.520121 6.035757 4.775579 3.282793 9.373029 3.980739 4.733557 4.805787 4.826592 5.834932 7.178700 5.977333 6.821432 8.202793 6.884600 8.188739 2.162848 9.424438 1.101318 10.488582 10.417099 4.357424 4.302409 6.137801 7.735011 6.951364 6.375305 7.732113 7.831936 7.392539 9.665603 11.465439 11.345254 0.000000 2.830878 5.670004 3.938226 3.037126 8.625533 4.149532 5.144892 4.378784 5.152655 6.428720 6.518529 6.434531 7.497981 7.615012 7.502580 7.838883 2.139307 9.086055 1.105403 9.973158 9.720627 4.676150 4.391415 6.751157 7.092530 6.042247 6.760219 8.483716 8.491733 7.233740 9.484277 10.966692 10.550720 1.782762 0.000000 3.316999 6.158150 4.978055 2.664794 9.448062 4.565029 5.721384 5.071850 6.080234 6.781925 7.142271 7.371201 7.963564 8.396719 8.223329 8.669760 2.147084 10.004708 1.099937 10.930433 10.631483 4.687057 5.559779 6.858158 7.497474 6.819723 7.863220 8.826515 9.241031 8.001798 10.416677 11.968984 11.474092 1.810427 1.791413 0.000000 C16H15NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:19,15,12,13,18,20,9,10,16,21,11,17,7,14,6,8,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.2,18.1,19.1/rA:36OOO1O1N2CC3C3C3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s3s6;s7;s7;s2;s9;s10;s5s11;s12s13;s14;s1s4;s16;s17;s18;s5s20;s6;s9;s10;s11;s11;s12;s13;s15;s16;s18;s20;s21;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4161406 0.2092650 0.1531729 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= 12246 NPrTT= 63321 LenC2= 10700 LenP2D= 34015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.01D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.751885093575 -972.604372069540 0.147513024036 -972.957295489380 -0.352923419841 -973.035152995320 -0.077857505939 -973.112325343375 -0.077172348055 -973.117413562492 -0.005088219117 -973.117778330234 -0.000364767742 -973.117982222237 -0.000203892003 -973.117996156834 -0.000013934598 -973.117999767533 -0.000003610699 -973.118029331590 -0.000029564056 -973.118029622726 -0.000000291137 -973.118029567958 0.000000054768 -973.118029718332 -0.000000150374 -973.118029736472 -0.000000018140 -973.118029736913 -0.000000000441 -973.118029736955 -0.000000000042 -973.118029736977 -0.000000000021 -973.118029737 18 9.685043505824e+02 -5.456995212435e+03 1.922569784219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207034. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.68D+02 6.77D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.39D+02 2.46D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.15D-01 6.12D-02. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.71D-04 1.28D-03. 87 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.49D-08 1.69D-05. 9 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.72D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.09D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.477 -19.832 206.546 -4.261 -4.885 139.491 303.656 -40.181 400.123 -11.961 -16.290 300.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3065.100S Mon May 8 10:01:02 2017 -18.81930 -18.81423 -18.77558 -18.76820 -14.00446 -10.04276 -10.03718 -9.98841 -9.96365 -9.95569 -9.94326 -9.93453 -9.93056 -9.92229 -9.92166 -9.92062 -9.92032 -9.92008 -9.91914 -9.91745 -9.91115 -1.02681 -1.01269 -0.94894 -0.93880 -0.87365 -0.79510 -0.74111 -0.73676 -0.71939 -0.69033 -0.68768 -0.66906 -0.63679 -0.58263 -0.57070 -0.56314 -0.54838 -0.53747 -0.49953 -0.48386 -0.47521 -0.46973 -0.44830 -0.44381 -0.43060 -0.42373 -0.41727 -0.41578 -0.40976 -0.40871 -0.40307 -0.39078 -0.38648 -0.38498 -0.36685 -0.36382 -0.35819 -0.35301 -0.33930 -0.33302 -0.32924 -0.32473 -0.31890 -0.31223 -0.30621 -0.27297 -0.27049 -0.26312 -0.25319 -0.24079 -0.23945 -0.23514 -0.23000 -0.21089 -0.07109 -0.06727 -0.05394 -0.05306 -0.05127 -0.03966 0.03481 0.05710 0.07417 0.08495 0.08712 0.09521 0.10341 0.11004 0.11480 0.12060 0.12259 0.13070 0.13241 0.13269 0.14051 0.14499 0.14795 0.15326 0.15759 0.16383 0.17186 0.18102 0.18996 0.19201 0.19499 0.20038 0.20840 0.21421 0.22102 0.23320 0.23385 0.24724 0.25424 0.25565 0.26347 0.26562 0.27460 0.27836 0.28384 0.29007 0.29597 0.31403 0.31815 0.31950 0.32712 0.33501 0.33819 0.34234 0.35170 0.35548 0.35634 0.36055 0.36394 0.37544 0.37835 0.38186 0.38436 0.39364 0.39847 0.39969 0.41019 0.41184 0.42362 0.42772 0.43221 0.44613 0.45123 0.46404 0.47322 0.47708 0.48961 0.49577 0.50175 0.51337 0.52892 0.54196 0.55351 0.56627 0.58122 0.59174 0.60169 0.60655 0.62345 0.62785 0.63809 0.64876 0.65399 0.66977 0.67435 0.69702 0.69880 0.71007 0.72365 0.75028 0.77467 0.80097 0.82929 0.84157 0.85017 0.86929 0.87212 0.88834 0.89117 0.89281 0.90614 0.91471 0.91756 0.93299 0.95612 0.96932 0.98689 1.00287 1.01758 1.03110 1.05175 1.05596 1.06592 1.08146 1.10337 1.11257 1.11539 1.14590 1.15367 1.16568 1.20153 1.23963 1.25940 1.29217 1.32770 1.34553 1.40527 1.42819 1.46499 1.49076 1.63744 1.69105 1.76023 1.78040 22.29232 22.32802 22.37296 22.44392 22.47520 22.52304 22.53509 22.54573 22.60108 22.60707 22.60895 22.62999 22.65258 22.67272 22.73119 22.76534 31.52790 41.49374 41.51618 41.53147 41.54975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.271143 -0.264095 -0.208051 -0.238520 -0.020577 -0.264209 0.460500 0.250688 -0.358647 -0.440661 -0.354914 -0.219835 -0.228329 0.110819 -0.239223 -0.294257 0.315001 -0.183420 -0.760923 -0.179294 -0.360002 0.280376 0.265074 0.242376 0.258753 0.267843 0.230243 0.232008 0.232445 0.267499 0.241665 0.231764 0.242396 0.250450 0.260131 0.246071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.271143 -0.264095 -0.208051 -0.238520 -0.020577 0.016167 0.460500 0.250688 -0.093573 -0.198286 0.171682 0.010409 0.003679 0.110819 -0.006778 -0.026758 0.315001 0.058244 -0.004271 0.052470 -0.117607 0.00000 -2.80892457e-01 1.71357901e+00 -6.31736044e-02 1.99476639e+02 -1.98316796e+01 2.06545686e+02 -4.26062704e+00 -4.88521331e+00 1.39491253e+02 -8.5615 -3.2457 0.0000 0.0004 0.0005 6.9690 9.9100 22.4735 23.7255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0213 22.4184 23.6342 32.6216 39.2612 61.6291 64.8762 81.2966 82.8162 102.9982 168.1431 199.1148 217.0412 230.0177 259.9909 270.8256 287.3430 321.2476 400.8862 402.2840 422.4903 456.1580 488.6399 505.5847 558.5660 574.0475 584.7619 613.4011 614.7766 625.9758 669.0547 697.9602 708.4103 741.0738 760.2838 770.0402 803.9430 830.7354 855.9898 865.3120 878.0279 907.5536 932.3238 945.9827 958.2148 963.7583 981.1279 983.6789 990.5792 999.8992 1003.0998 1007.1544 1024.5549 1027.4512 1040.4867 1043.1054 1084.4140 1090.7270 1114.2952 1167.5910 1174.0947 1187.2870 1193.6691 1197.2504 1227.6982 1238.9093 1262.3695 1278.3283 1299.9505 1316.6450 1332.6825 1349.0988 1383.8810 1385.7285 1413.9130 1441.8644 1442.0906 1453.1130 1454.1619 1456.6534 1483.7459 1568.9944 1585.7349 1594.9212 1612.8985 1654.9714 1664.0663 3007.6639 3026.4757 3055.2700 3101.0268 3101.8571 3126.0097 3129.3602 3133.3045 3142.7456 3142.9827 3145.4842 3157.2929 3165.7115 3168.9380 3178.3195 4.7096 4.1608 6.1319 4.6362 5.4567 2.7615 1.7061 2.7579 4.2163 7.8893 4.7293 5.3288 5.3861 4.8047 4.7209 4.7253 4.8298 6.2118 2.8420 3.2832 4.3884 2.7278 4.4134 4.9231 3.5578 4.8495 6.5132 6.4015 5.9245 5.9512 6.2977 3.2796 2.1171 3.4477 1.3305 1.9354 4.7746 4.5955 1.2677 5.2829 4.1778 1.2799 1.6317 4.2704 1.5548 6.5035 1.3899 3.1511 6.2904 1.4451 2.1887 1.3859 2.2346 2.1506 2.3484 1.6550 1.6146 1.6393 3.8427 1.0789 1.0580 1.2645 1.8326 2.2373 1.1359 2.7243 2.2517 1.5259 1.3689 5.9780 1.2841 1.4543 1.4776 3.9982 1.8640 1.9996 1.2189 1.0556 1.0552 2.1464 2.3236 5.9278 5.6470 6.2097 6.0442 10.0158 10.3265 1.0381 1.0586 1.0850 1.0945 1.1047 1.0856 1.0882 1.0884 1.1022 1.0903 1.0926 1.0963 1.0963 1.1012 1.0989 0.0002 0.0012 0.0020 0.0029 0.0050 0.0062 0.0042 0.0107 0.0170 0.0493 0.0788 0.1245 0.1495 0.1498 0.1880 0.2042 0.2350 0.3777 0.2691 0.3130 0.4615 0.3344 0.6209 0.7414 0.6540 0.9416 1.3122 1.4191 1.3193 1.3740 1.6609 0.9413 0.6260 1.1156 0.4531 0.6762 1.8182 1.8686 0.5473 2.3306 1.8976 0.6211 0.8357 2.2516 0.8411 3.5591 0.7883 1.7965 3.6367 0.8513 1.2976 0.8283 1.3820 1.3376 1.4979 1.0610 1.1187 1.1491 2.8112 0.8666 0.8593 1.0502 1.5384 1.8895 1.0087 2.4637 2.1141 1.4691 1.3629 6.1058 1.3437 1.5596 1.6672 4.5234 2.1955 2.4493 1.4935 1.3133 1.3147 2.6834 3.0139 8.5978 8.3662 9.3068 9.2641 16.1627 16.8478 5.5328 5.7131 5.9674 6.2013 6.2624 6.2504 6.2788 6.2956 6.4140 6.3455 6.3693 6.4389 6.4730 6.5156 6.5404 0.1374 0.7486 0.4183 1.0394 1.2944 0.7284 1.7196 1.7204 2.3104 1.4125 3.5373 0.6699 8.2321 6.5155 7.1897 2.3158 5.5943 9.4415 1.1146 3.3529 10.4452 4.3652 12.6867 22.4943 1.8779 1.6006 12.9388 0.4151 3.0929 4.5543 9.8119 10.6084 61.8957 12.6808 52.6539 49.9001 2.2692 9.6035 0.6057 26.6168 9.5835 0.4534 8.4834 38.3135 4.6445 3.1744 0.0665 43.7909 3.6602 32.2365 133.2912 10.0347 7.0121 3.3301 3.2351 11.1641 9.9177 7.5852 414.0508 5.4810 0.3267 70.6550 148.7214 123.9038 10.7248 1.0187 21.4696 0.5397 22.2241 4.5639 0.7521 7.5892 43.5335 17.5110 15.4945 8.8307 31.6802 20.4658 20.5928 34.5649 13.7606 11.5184 34.8221 3.8033 3.4854 211.0255 121.8145 1.0874 15.1055 3.1994 7.5116 2.4938 1.4434 11.1188 2.0807 8.4392 14.4610 21.2702 20.7944 23.6218 12.5152 5.8529 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.01 -0.06 0.02 0.02 0.15 -0.11 -0.01 0.09 0.01 0.00 -0.06 0.05 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.03 -0.04 0.01 0.09 -0.07 0.00 0.02 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