Gaussian 09 GINC-KIMIK2028 CBGUSER 000213578 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:21,20,14,19,17,18,8,15,16,7,10,5,13,6,11,9,12,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:38OOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s2s6;s5;s1s9s10;s3s4s6;s4;s8;s13;s13;s15;s16;s17s18;s1;s14;s7;s8;s8;s10;s4;s14;s15;s16;s2;s17;s18;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11251.inp" -scrdir="/scratch/" chk=000213578.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 000213578 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 16 16 16 14 12 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 1 1 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 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 1.0078250 1.0078250 0 0 0 2 0 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 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 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 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 11 20 9 30 12 12 13 26 7 8 10 7 9 12 22 14 23 24 11 11 25 15 16 21 27 17 28 18 29 19 31 19 32 33 34 35 36 37 38 1.3725 1.4518 1.3541 1.0444 1.2368 1.3981 1.4356 1.027 1.388 1.505 1.4124 1.4145 1.4049 1.4854 1.0905 1.5025 1.1137 1.1127 1.4361 1.3902 1.0908 1.404 1.4116 1.331 1.0925 1.3965 1.0952 1.3947 1.0867 1.3979 1.0904 1.3992 1.0899 1.0874 1.095 1.095 1.0959 1.0806 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 11 9 12 12 13 7 7 8 7 7 9 5 5 6 5 5 5 14 14 23 2 2 6 5 5 11 1 1 9 3 3 4 4 4 15 8 8 21 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 34 34 35 14 14 37 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 20 30 13 26 26 8 10 10 9 12 12 6 22 22 14 23 24 23 24 24 6 11 11 11 25 25 9 10 10 4 6 6 15 16 16 21 27 27 17 28 28 18 29 29 19 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 38 118.5543 112.1676 126.4383 118.0528 115.5087 120.373 119.872 119.7511 119.2226 122.5806 118.1967 121.177 119.0815 119.7414 112.0803 110.974 109.1219 108.3715 111.4025 104.6468 124.0425 116.4445 119.513 120.1957 120.869 118.9353 126.7945 113.1873 120.0182 121.1567 121.0252 117.8179 122.8319 116.7056 120.4625 123.5445 114.5121 121.9377 119.2102 120.6293 120.1605 119.2909 121.0001 119.709 120.768 119.3021 119.9299 120.5619 119.5566 119.8815 119.7065 120.1857 120.1078 110.1248 110.1449 101.5205 110.943 111.8688 111.8704 123.0857 124.1282 112.7848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 20 20 11 11 11 30 30 13 13 26 26 12 12 26 26 8 8 10 10 7 7 7 10 10 10 7 7 8 8 9 9 12 12 7 7 12 12 7 7 9 9 5 5 23 23 24 24 2 2 6 6 5 5 25 25 4 4 16 16 4 4 15 15 8 8 27 27 13 13 28 28 13 13 29 29 15 15 31 31 16 16 32 32 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 20 20 20 9 9 12 12 12 12 13 13 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 10 34 35 36 6 11 3 6 3 6 15 16 15 16 6 22 6 22 14 23 24 14 23 24 11 25 11 25 5 22 5 22 2 11 2 11 3 4 3 4 21 27 21 27 21 27 1 10 1 10 1 9 1 9 17 28 17 28 18 29 18 29 37 38 37 38 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 -0.1492 179.8511 61.4673 -61.2102 -179.8768 0.5039 -179.534 -0.2168 179.9424 179.6003 -0.2406 -0.4859 179.5609 179.6929 -0.2602 179.3106 -0.8022 0.0279 179.9152 56.668 177.9844 -67.211 -124.0485 -2.7321 112.0725 0.2192 -179.7591 -179.0679 0.9538 -0.3474 179.7661 179.7159 -0.1706 -179.622 0.417 0.3174 -179.6436 178.6074 -1.5515 -1.3298 178.5112 -138.2924 42.5619 98.9055 -80.2402 -15.6983 165.156 -0.1406 179.8591 179.8234 -0.177 179.856 -0.1437 -0.1653 179.835 -179.9437 0.0785 0.0077 -179.97 179.9453 -0.0812 -0.0091 179.9645 -178.6594 0.8758 0.4246 179.9598 0.0007 -179.998 179.9786 -0.0201 0.002 179.9963 -179.9719 0.0224 -0.0077 179.9993 179.991 -0.002 0.0063 179.9993 -179.988 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10929 LenP2D= 34495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.36D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00223 0.00270 0.00347 0.00570 0.01213 0.01464 0.01501 0.01579 0.01655 0.01672 0.01763 0.01885 0.01939 0.01994 0.01997 0.02044 0.02051 0.02076 0.02094 0.02107 0.02110 0.02120 0.02126 0.02131 0.02133 0.02136 0.02985 0.03346 0.04299 0.04961 0.06220 0.09057 0.10019 0.10290 0.11052 0.13095 0.13700 0.15630 0.15899 0.15989 0.15996 0.16000 0.16002 0.16003 0.16009 0.16016 0.16039 0.16114 0.16228 0.16447 0.19805 0.21852 0.21947 0.22004 0.22046 0.22743 0.23111 0.23571 0.23776 0.24110 0.24356 0.24950 0.25388 0.26591 0.29432 0.30402 0.32227 0.32363 0.32572 0.32973 0.33865 0.34176 0.34300 0.34488 0.34649 0.34719 0.34761 0.34838 0.34960 0.35120 0.35217 0.35629 0.35949 0.36023 0.38143 0.38462 0.40247 0.40993 0.41482 0.42426 0.42604 0.43573 0.43722 0.44610 0.44740 0.45494 0.45725 0.46114 0.46217 0.47096 0.47367 0.56403 0.60282 0.62853 0.67161 0.75564 0.95400 RFO step: Lambda=-1.56005016D-08. 1 2 3 0.00165631 0.00000126 0.00000000 0.00000084 0.00000003 0.00000003 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 R38 R39 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 A61 A62 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 D79 D80 D81 D82 D83 2.64355 2.79768 2.60722 1.97356 2.45427 2.60913 2.69495 1.93057 2.65718 2.89263 2.68071 2.69113 2.71979 2.81165 2.07354 2.86718 2.09473 2.09493 2.70753 2.65974 2.07043 2.68476 2.68741 2.56495 2.08059 2.66768 2.06060 2.66180 2.07533 2.67098 2.07057 2.67344 2.07000 2.06928 2.07859 2.09202 2.07975 2.07092 2.07421 2.08383 1.85134 2.25747 2.02558 2.00010 2.11318 2.06655 2.10328 2.08500 2.15304 2.04494 2.12074 2.04186 2.12048 1.98697 1.89375 1.91610 1.90407 1.90279 1.85556 2.12705 2.07976 2.07627 2.12950 2.10862 2.04505 2.16805 2.02519 2.08737 2.11530 2.10370 2.06415 2.15776 2.03572 2.08971 2.18220 2.01691 2.08408 2.07990 2.08363 2.11965 2.10030 2.09254 2.09035 2.11719 2.07420 2.09180 2.09806 2.08640 2.09872 2.08122 2.10231 2.09966 1.93789 1.92334 1.82184 1.91796 1.94316 1.91782 2.12349 2.12120 2.03839 -0.75471 2.46452 1.10420 -1.02507 -3.08342 0.00183 -3.12367 -0.01966 3.13117 3.11233 -0.02002 -0.00003 3.14141 -3.13214 0.00930 3.10232 -0.02417 -0.01895 3.13774 0.70925 2.83287 -1.42924 -2.45308 -0.32947 1.69161 0.02175 -3.12678 -3.09964 0.03502 -0.01322 3.11259 -3.13243 -0.00662 -3.08277 0.04276 0.03781 -3.11984 3.06651 -0.08426 -0.05318 3.07924 -2.13468 1.01065 2.03062 -1.10723 0.01111 -3.12674 0.02438 3.08574 -3.10159 -0.04023 3.07583 0.00807 -0.05906 -3.12683 -3.14090 0.00240 0.00085 -3.13903 -3.14155 0.00067 -0.00010 -3.14107 -3.11885 0.00622 0.01887 -3.13925 -0.00101 3.14116 3.13883 -0.00218 -0.00051 -3.14136 3.14046 -0.00040 0.00041 -3.14129 3.14142 -0.00028 0.00036 -3.14113 3.14121 -0.00028 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00003 -0.00003 -0.00007 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-0.00011 -0.00009 -0.00005 -0.00005 -0.00019 -0.00007 -0.00025 -0.00013 0.00034 0.00078 0.00033 0.00077 -0.00036 -0.00038 -0.00035 -0.00036 0.00113 0.00146 0.00111 0.00145 0.00059 0.00045 0.00061 0.00046 0.00054 0.00040 0.00016 0.00012 0.00018 0.00014 0.00010 0.00015 -0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 -0.00002 -0.00016 -0.00020 -0.00001 -0.00005 0.00003 0.00002 0.00005 0.00003 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 0.00006 0.00002 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00001 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0.00057 -0.00008 -0.00004 -0.00032 -0.00028 -0.00006 -0.00047 -0.00013 -0.00055 -0.00002 -0.00002 0.00002 0.00006 0.00005 0.00009 -0.00024 -0.00009 -0.00031 -0.00016 0.00050 0.00093 0.00059 0.00102 -0.00039 -0.00050 -0.00048 -0.00058 0.00138 0.00171 0.00147 0.00180 0.00045 0.00037 0.00051 0.00043 0.00043 0.00034 0.00018 0.00004 0.00027 0.00014 0.00010 0.00023 -0.00005 0.00009 0.00001 -0.00003 -0.00003 -0.00007 -0.00004 -0.00006 0.00000 -0.00002 -0.00008 -0.00012 0.00001 -0.00004 0.00003 0.00000 0.00008 0.00005 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 2.64359 2.79770 2.60717 1.97370 2.45427 2.60911 2.69497 1.93056 2.65714 2.89268 2.68075 2.69116 2.71980 2.81163 2.07354 2.86719 2.09473 2.09491 2.70759 2.65967 2.07043 2.68476 2.68742 2.56495 2.08057 2.66769 2.06059 2.66181 2.07533 2.67098 2.07057 2.67344 2.07000 2.06928 2.07860 2.09201 2.07975 2.07094 2.07422 2.08371 1.85132 2.25746 2.02562 2.00008 2.11316 2.06657 2.10327 2.08498 2.15309 2.04492 2.12076 2.04181 2.12052 1.98684 1.89373 1.91614 1.90414 1.90282 1.85559 2.12707 2.07974 2.07626 2.12946 2.10858 2.04512 2.16795 2.02524 2.08741 2.11526 2.10368 2.06421 2.15777 2.03570 2.08971 2.18220 2.01690 2.08408 2.07989 2.08365 2.11964 2.10030 2.09255 2.09034 2.11719 2.07420 2.09180 2.09806 2.08641 2.09871 2.08122 2.10231 2.09966 1.93789 1.92332 1.82178 1.91805 1.94312 1.91786 2.12349 2.12124 2.03834 -0.75530 2.46406 1.10340 -1.02595 -3.08430 0.00133 -3.12407 -0.01901 3.13149 3.11323 -0.01945 -0.00011 3.14137 -3.13246 0.00901 3.10226 -0.02464 -0.01909 3.13719 0.70924 2.83284 -1.42923 -2.45302 -0.32942 1.69170 0.02151 -3.12686 -3.09995 0.03486 -0.01272 3.11352 -3.13184 -0.00560 -3.08317 0.04226 0.03733 -3.12042 3.06789 -0.08255 -0.05171 3.08104 -2.13423 1.01102 2.03113 -1.10680 0.01153 -3.12640 0.02456 3.08578 -3.10132 -0.04009 3.07594 0.00830 -0.05911 -3.12674 -3.14089 0.00237 0.00082 -3.13910 -3.14159 0.00062 -0.00010 -3.14109 -3.11892 0.00609 0.01888 -3.13929 -0.00098 3.14116 3.13891 -0.00213 -0.00049 -3.14136 3.14050 -0.00037 0.00039 -3.14132 3.14144 -0.00028 0.00035 -3.14112 3.14121 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.007833 0.001656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.611048e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 11 20 9 30 12 12 13 26 7 8 10 7 9 12 22 14 23 24 11 11 25 15 16 21 27 17 28 18 29 19 31 19 32 33 34 35 36 37 38 1.3989 1.4805 1.3797 1.0444 1.2987 1.3807 1.4261 1.0216 1.4061 1.5307 1.4186 1.4241 1.4393 1.4879 1.0973 1.5172 1.1085 1.1086 1.4328 1.4075 1.0956 1.4207 1.4221 1.3573 1.101 1.4117 1.0904 1.4086 1.0982 1.4134 1.0957 1.4147 1.0954 1.095 1.0999 1.107 1.1006 1.0959 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 11 9 12 12 13 7 7 8 7 7 9 5 5 6 5 5 5 14 14 23 2 2 6 5 5 11 1 1 9 3 3 4 4 4 15 8 8 21 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 34 34 35 14 14 37 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 20 30 13 26 26 8 10 10 9 12 12 6 22 22 14 23 24 23 24 24 6 11 11 11 25 25 9 10 10 4 6 6 15 16 16 21 27 27 17 28 28 18 29 29 19 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 38 119.3948 106.074 129.3437 116.0573 114.5971 121.0764 118.4044 120.5089 119.4619 123.36 117.1664 121.5094 116.9899 121.4948 113.8448 108.504 109.7847 109.0951 109.022 106.3157 121.8707 119.1617 118.9613 122.0113 120.8151 117.1725 124.2199 116.035 119.5975 121.1977 120.5329 118.2672 123.6304 116.6382 119.7314 125.0307 115.5602 119.4088 119.1694 119.3833 121.4473 120.3385 119.8935 119.768 121.3059 118.8428 119.8513 120.2099 119.5422 120.2479 119.245 120.4534 120.3016 111.0332 110.1995 104.384 109.8911 111.3348 109.8829 121.6669 121.5355 116.7912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 20 20 11 11 11 30 30 13 13 26 26 12 12 26 26 8 8 10 10 7 7 7 10 10 10 7 7 8 8 9 9 12 12 7 7 12 12 7 7 9 9 5 5 23 23 24 24 2 2 6 6 5 5 25 25 4 4 16 16 4 4 15 15 8 8 27 27 13 13 28 28 13 13 29 29 15 15 31 31 16 16 32 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 20 20 20 9 9 12 12 12 12 13 13 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 10 34 35 36 6 11 3 6 3 6 15 16 15 16 6 22 6 22 14 23 24 14 23 24 11 25 11 25 5 22 5 22 2 11 2 11 3 4 3 4 21 27 21 27 21 27 1 10 1 10 1 9 1 9 17 28 17 28 18 29 18 29 37 38 37 38 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 -43.2417 141.2067 63.2657 -58.7319 -176.6669 0.1049 -178.973 -1.1266 179.4027 178.3235 -1.1473 -0.0017 179.9895 -179.4584 0.5328 177.7498 -1.3849 -1.086 179.7793 40.6372 162.3113 -81.8896 -140.5514 -18.8773 96.9219 1.2464 -179.151 -177.5963 2.0063 -0.7574 178.3384 -179.475 -0.3793 -176.6297 2.45 2.1664 -178.7539 175.6979 -4.8277 -3.0471 176.4272 -122.3082 57.9062 116.346 -63.4396 0.6364 -179.1492 1.3969 176.7998 -177.7081 -2.3052 176.2323 0.4622 -3.384 -179.1541 -179.9604 0.1377 0.0487 -179.8532 -179.9974 0.0385 -0.0059 -179.97 -178.6967 0.3561 1.0812 -179.8659 -0.0579 179.9752 179.8419 -0.1251 -0.029 -179.9868 179.9351 -0.0228 0.0234 -179.9828 179.99 -0.0161 0.0205 -179.9734 179.978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 266.18679999999983 AuxInfo=1/0/N:21,20,14,19,17,18,8,15,16,7,10,5,13,6,11,9,12,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:38OOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s2s6;s5;s1s9s10;s3s4s6;s4;s8;s13;s13;s15;s16;s17s18;s1;s14;s7;s8;s8;s10;s4;s14;s15;s16;s2;s17;s18;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.863419 0.000000 5.192122 2.558142 0.000000 6.203338 4.266354 2.296475 0.000000 3.624550 4.170946 4.813411 4.287877 0.000000 3.754189 2.436577 2.372742 2.469724 2.441299 0.000000 4.168634 3.700688 3.659299 2.900083 1.387952 1.414506 0.000000 4.826291 5.675548 6.154557 5.219926 1.504992 3.820248 2.510732 0.000000 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1.09104 1.27133 0.31303 0.31486 0.51505 1.13235 0.85937 0.95439 0.87075 1.28141 1.08426 1.07021 0.43781 0.24084 0.41332 1.15913 0.83111 0.81881 0.77447 0.96661 0.98690 1.16418 0.16670 0.14985 0.48034 1.17433 0.81396 0.75248 0.37081 0.92063 0.91015 0.78007 -0.33521 -0.17485 0.21177 1.17419 0.81385 0.74012 0.45505 0.88685 0.92596 0.85019 -0.03630 -0.30148 0.26442 1.17426 0.81390 0.74006 0.58682 0.93223 0.91612 0.80488 0.14951 0.13844 0.25975 1.17420 0.81413 0.72260 0.71349 0.91798 0.88868 0.89862 0.23007 0.14849 0.14589 1.17433 0.81381 0.76431 0.35142 0.91970 0.82014 0.83034 0.11375 0.02447 0.20731 1.17431 0.81396 0.74842 0.56971 0.94482 0.91244 0.78571 0.23662 0.20356 0.24386 1.17436 0.81389 0.77254 0.28846 0.87725 0.86116 0.82982 -0.02592 -0.04286 0.21053 1.17445 0.81388 0.78813 0.21244 0.92387 0.84113 0.75415 0.07342 0.05669 0.15447 1.17439 0.81407 0.76735 0.29673 0.80282 0.96224 0.81047 -0.12120 -0.19006 0.20059 1.17448 0.81411 0.76360 0.43048 0.75229 0.92778 0.90458 0.20936 -0.01286 0.06104 1.17432 0.81406 0.75242 0.53975 0.92553 0.95027 0.76524 -0.00476 0.17983 0.23349 1.17431 0.81409 0.74794 0.53990 0.93397 0.91512 0.79581 0.14680 0.13535 0.26208 1.17439 0.81408 0.75596 0.52555 0.93128 0.93837 0.74927 0.02768 0.06670 0.24380 1.17439 0.81413 0.75724 0.50181 0.92050 0.94338 0.75680 -0.01939 0.11084 0.23874 1.17437 0.81416 0.75455 0.51571 0.94359 0.91523 0.76741 0.15168 -0.02565 0.24514 1.17435 0.81419 0.75462 0.67335 0.96614 0.69293 0.98298 0.16412 0.06708 0.20797 1.17440 0.81427 0.75444 0.57816 0.77442 0.93096 0.93549 0.27942 0.12112 0.25319 0.52295 0.27992 0.50821 0.26927 0.50805 0.27153 0.51325 0.21801 0.49456 0.18676 0.51682 0.23875 0.50359 0.18271 0.52002 0.25036 0.42592 0.16134 0.51827 0.25050 0.51870 0.25144 0.51928 0.24744 0.51490 0.24775 0.51497 0.24801 0.51837 0.26372 0.51989 0.26005 0.52043 0.25313 0.7552 -2.1742 -0.1093 2.3042 -118.6639 -110.9478 -127.0562 -2.1433 0.9557 0.8783 0.2254 7.9415 -8.1669 -2.1433 0.9557 0.8783 117.9506 18.2952 -75.5939 17.5828 -3.4389 -27.4992 -4.1242 3.7557 -26.8814 -6.1395 -7222.6821 -3132.2244 -240.1642 265.8968 86.6072 131.0175 122.9642 18.3926 104.3198 -1742.0192 -1438.5912 -596.9781 64.0624 34.6946 120.2763 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 0 0 266.18679999999983 AuxInfo=1/0/N:21,20,14,19,17,18,8,15,16,7,10,5,13,6,11,9,12,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:38OOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s2s6;s5;s1s9s10;s3s4s6;s4;s8;s13;s13;s15;s16;s17s18;s1;s14;s7;s8;s8;s10;s4;s14;s15;s16;s2;s17;s18;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892296 0.000000 5.177252 2.490833 0.000000 6.217179 4.230942 2.334679 0.000000 3.706241 4.245927 4.890074 4.332191 0.000000 3.786825 2.464122 2.421541 2.462881 2.469472 0.000000 4.228105 3.746623 3.729507 2.926712 1.406118 1.424087 0.000000 4.935416 5.774798 6.266049 5.305754 1.530716 3.875638 2.557789 0.000000 2.502815 1.379682 2.810179 3.749694 2.867428 1.439253 2.472986 4.397301 0.000000 2.380407 3.706048 5.068914 5.142216 1.418571 2.825500 2.426358 2.561285 2.454750 0.000000 1.398909 2.425445 4.242602 4.934393 2.471857 2.474123 2.833988 3.868146 1.432764 1.407476 0.000000 5.000456 2.851498 1.298742 1.380691 3.850225 1.487862 2.563601 5.120664 2.498121 4.312411 3.814588 0.000000 7.528005 5.272722 2.957630 1.426106 5.741206 3.841958 4.335961 6.630972 5.029567 6.565543 6.294165 2.537061 0.000000 6.124017 6.580805 6.626727 5.223182 2.553995 4.400304 3.012635 1.517244 5.225115 3.773962 4.953640 5.380351 6.399107 0.000000 7.961678 5.368305 2.878217 2.509271 6.761702 4.566011 5.370678 7.807801 5.488107 7.388216 6.871293 3.090408 1.420714 7.698986 0.000000 8.631165 6.581174 4.356699 2.423800 6.349673 4.854675 4.995858 6.961926 6.173029 7.376158 7.323733 3.756135 1.422117 6.463408 2.458626 0.000000 9.365650 6.726726 4.242181 3.776043 8.094244 5.962879 6.692009 9.058248 6.898017 8.778692 8.282871 4.495665 2.442597 8.832225 1.411677 2.814035 0.000000 9.937662 7.724351 5.353440 3.727147 7.757770 6.188076 6.400178 8.347370 7.452561 8.769857 8.660436 4.977976 2.455622 7.789162 2.838233 1.408566 2.439874 0.000000 10.274544 7.795492 5.315577 4.262759 8.542021 6.664987 7.143327 9.309786 7.773656 9.404138 9.092325 5.285274 2.838737 8.886907 2.462544 2.447624 1.413420 1.414723 0.000000 1.480466 2.875292 5.300019 6.717868 4.886274 4.463955 5.188791 6.188920 3.071393 3.651269 2.486314 5.416620 7.911819 7.227882 8.140288 9.117446 9.502874 10.346804 10.527883 0.000000 7.330808 7.574980 7.294139 5.567958 3.654723 5.242924 3.849530 2.551184 6.246800 4.966271 6.115775 6.002221 6.558861 1.357311 7.939250 6.349524 8.938380 7.575326 8.795215 8.473037 0.000000 5.323067 4.659864 4.118042 2.645632 2.140468 2.205608 1.097271 2.714895 3.479636 3.406434 3.930610 2.832203 3.922390 2.681227 5.147034 4.298557 6.357071 5.700754 6.603621 6.272037 3.185645 0.000000 4.859795 6.215268 7.036565 6.275173 2.156117 4.615578 3.430874 1.108484 4.864959 2.634655 4.036419 5.965167 7.629925 2.152011 8.767020 8.004872 10.046496 9.394942 10.340072 6.112851 3.230488 3.747114 0.000000 5.398144 6.201118 6.612818 5.597598 2.172747 4.307539 3.018320 1.108587 4.861958 3.128208 4.375963 5.474224 6.868641 2.151145 8.051537 7.141333 9.267248 8.496209 9.477858 6.756436 2.658466 3.045981 1.774301 0.000000 2.538412 4.564914 6.131524 6.221494 2.192051 3.920757 3.429013 2.782971 3.430901 1.095623 2.142384 5.407127 7.646795 4.096904 8.483784 8.415988 9.873568 9.816602 10.484170 3.850609 5.308516 4.319139 2.413004 3.299406 0.000000 6.318727 4.749078 3.221137 1.021616 3.845102 2.564418 2.485936 4.589855 3.988216 4.878095 4.955691 2.046757 2.071311 4.341173 3.379310 2.512393 4.513842 3.918609 4.742089 6.979086 4.585651 1.878981 5.603360 4.873947 5.906933 0.000000 6.147357 6.564078 6.624238 5.287701 2.878683 4.485049 3.248674 2.226144 5.257174 3.937513 5.008605 5.422210 6.438126 1.100999 7.701085 6.526510 8.826203 7.832265 8.898648 7.084212 2.126523 3.009824 2.588231 3.115463 4.267915 4.455203 0.000000 7.342502 4.599477 2.165440 2.755789 6.653459 4.279679 5.322497 7.854103 4.951097 7.078493 6.376686 2.811984 2.174317 7.925500 1.090421 3.443169 2.188154 3.928591 3.455682 7.397244 8.323455 5.322608 8.747925 8.128712 8.165296 3.755257 7.911878 0.000000 8.583312 6.847008 4.866183 2.628733 5.899601 4.817387 4.640934 6.299311 6.223511 7.063454 7.219697 4.005015 2.187524 5.652493 3.453720 1.098217 3.912250 2.173979 3.440965 9.201393 5.401848 3.772126 7.349762 6.457685 8.047105 2.265075 5.756204 4.349687 0.000000 3.913378 1.044361 1.530595 3.578760 4.658467 2.438605 3.853761 6.164856 1.947334 4.401338 3.268927 2.237008 4.442729 6.805244 4.390312 5.809423 5.723525 6.867547 6.839656 3.878399 7.680378 4.588337 6.746739 6.558056 5.359454 4.268737 6.787477 3.573874 6.201413 0.000000 9.851595 7.086408 4.674714 4.666973 8.919212 6.667529 7.532408 9.967723 7.449164 9.491963 8.867959 5.179841 3.431103 9.816129 2.164655 3.909721 1.095696 3.434427 2.177159 9.863347 9.977835 7.293781 10.931592 10.182984 10.586221 5.487240 9.792299 2.509311 5.007937 6.049534 0.000000 10.798658 8.707486 6.387509 4.592402 8.364389 7.018747 7.061146 8.787626 8.341764 9.472067 9.483587 5.909313 3.444817 8.086618 3.933605 2.169212 3.436595 1.095395 2.182341 11.270089 7.706505 6.248250 9.840241 8.899582 10.485979 4.596589 8.143496 5.023934 2.493919 7.886131 4.345523 0.000000 11.345424 8.818914 6.330260 5.357618 9.628759 7.756755 8.232340 10.366770 8.847483 10.499137 10.177242 6.366115 3.933746 9.898467 3.453017 3.440633 2.183047 2.182600 1.095014 11.564066 9.743809 7.669005 11.403050 10.517106 11.578917 5.815647 9.903287 4.360777 4.345664 7.842124 2.513806 2.519012 0.000000 2.137890 2.225374 4.650136 6.362506 5.258345 4.308261 5.288169 6.679461 2.901555 4.176965 2.824335 5.003780 7.442635 7.671886 7.503056 8.731347 8.828315 9.886858 9.938356 1.099944 8.849780 6.338375 6.764279 7.189167 4.587340 6.774199 7.558010 6.672813 8.939136 3.148798 9.099085 10.861924 10.944513 0.000000 2.132875 3.240893 5.431028 6.704551 4.920619 4.549963 5.209290 6.175972 3.310023 3.784434 2.783798 5.480292 7.885250 7.043286 8.155643 9.040860 9.499700 10.264810 10.479095 1.107047 8.334798 6.247736 6.057921 6.896690 3.988167 6.924726 6.735126 7.463765 9.097063 4.140086 9.886661 11.161326 11.509652 1.806663 0.000000 2.052444 3.856393 6.324731 7.784153 5.693089 5.493545 6.142715 6.887831 4.089680 4.356058 3.342484 6.474782 8.981533 8.014690 9.184578 10.192560 10.540482 11.423490 11.589308 1.100558 9.274669 7.236416 6.681918 7.404305 4.317342 8.031736 7.898225 8.410867 10.267251 4.860154 10.866705 12.349463 12.620785 1.817126 1.807073 0.000000 8.206197 8.296287 7.810787 5.911967 4.554858 5.918397 4.592489 3.548294 7.004686 5.870936 6.966519 6.517119 6.745333 2.145932 8.152933 6.343564 9.039974 7.465033 8.754425 9.264207 1.095885 3.814165 4.148699 3.751495 6.237354 4.900634 2.473465 8.641608 5.325348 8.325423 10.106105 7.467695 9.643560 9.624482 9.034216 10.101786 0.000000 7.608886 7.870340 7.577117 5.859037 3.968484 5.558788 4.176898 2.819078 6.554828 5.260269 6.417541 6.299983 6.815829 2.146044 8.184019 6.581889 9.160071 7.775936 8.996681 8.851161 1.097625 3.506713 3.536294 2.465763 5.573128 4.897767 3.114580 8.576791 5.638202 7.969903 10.196200 7.882446 9.928955 9.194970 8.841216 9.615156 1.868183 0.000000 0.4056054 0.1715002 0.1218670 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10902 LenP2D= 34353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.28D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.819132271235 -936.947783702716 -0.128651431481 -937.081533644913 -0.133749942197 -936.288050038735 0.793483606178 -937.114913765744 -0.826863727008 -937.191197149251 -0.076283383507 -937.194104325783 -0.002907176532 -937.194611405001 -0.000507079218 -937.194627965046 -0.000016560045 -937.194640108830 -0.000012143783 -937.194748271546 -0.000108162716 -937.194748387341 -0.000000115795 -937.194748591494 -0.000000204153 -937.194748731827 -0.000000140333 -937.194748743315 -0.000000011488 -937.194748744125 -0.000000000809 -937.194748744245 -0.000000000120 -937.194748744243 0.000000000001 -937.194748744265 -0.000000000022 -937.194748744 19 9.335393190425e+02 -5.289856299997e+03 1.866918377923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.97104463e-01 -8.55392187e-01 -4.29971791e-02 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 8 8 8 7 6 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 1 1 -0.003542059 0.000830855 -0.000033729 0.035704442 0.028877206 0.001255826 0.025332978 0.066940898 0.001383434 0.001498813 0.001699553 -0.000053510 -0.013886488 -0.000510706 -0.002243798 0.009149167 -0.013920819 -0.000215759 0.009170380 -0.000121491 0.000645974 -0.010274772 -0.003384156 -0.009788992 -0.018302339 -0.001503153 -0.000494681 0.006245159 -0.012789011 -0.000290650 0.002821213 -0.006932164 -0.000076096 -0.021958045 -0.061138690 -0.001123952 -0.022362764 -0.004315300 -0.000477020 -0.004446710 0.015189985 -0.002903910 -0.001907350 0.017450162 -0.000104852 -0.001562685 0.000883080 -0.000054823 0.005816233 0.005360813 0.000106989 0.004088573 -0.010643309 0.000094772 0.011594617 -0.000377617 0.000241580 -0.013163839 0.011343449 0.000143921 0.007842392 -0.023754412 0.005155444 -0.001528083 -0.005186793 -0.000278952 0.003012880 0.003680850 0.000833912 0.000265329 -0.002978615 0.004216342 -0.001895801 0.000984684 -0.000128053 0.002558719 0.005932217 0.000321578 0.000281893 -0.000627879 0.005613411 0.000523454 -0.005350521 0.000022772 -0.005167192 -0.005008498 -0.000080435 -0.017438845 -0.013566867 -0.000517962 0.001762401 0.002965119 0.000025078 0.001534004 -0.003670173 0.000038431 0.005375925 -0.000789831 0.000106740 0.001224706 0.005530747 -0.000702184 0.001225282 0.005470691 0.001182054 -0.000413428 0.008109650 0.000289490 0.002414289 -0.003768379 0.011643395 -0.001592450 -0.000911576 -0.013751784 0.066940898 0.012022803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.214472924611 -937.214495158132 -0.000022233521 -937.214495084408 0.000000073724 -937.214495243428 -0.000000159020 -937.214495264894 -0.000000021465 -937.214495267628 -0.000000002734 -937.214495267805 -0.000000000177 -937.214495267812 -0.000000000007 -937.214495267792 0.000000000020 -937.214495268 9 9.325950969889e+02 -5.259609953344e+03 1.852270910346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781372 -18.772488 -18.764601 -14.060665 -10.029361 -9.977470 -9.966190 -9.965636 -9.932988 -9.931641 -9.922194 -9.920071 -9.918168 -9.917637 -9.917394 -9.913266 -9.913101 -9.911323 -9.910616 -9.907527 -9.902952 -0.983245 -0.960147 -0.943790 -0.881656 -0.791359 -0.779177 -0.733976 -0.711209 -0.686350 -0.683626 -0.680324 -0.624776 -0.622507 -0.606885 -0.582517 -0.565300 -0.537420 -0.528234 -0.508483 -0.498604 -0.485421 -0.467483 -0.452353 -0.443678 -0.433235 -0.425427 -0.410165 -0.409369 -0.399162 -0.396567 -0.396195 -0.390431 -0.386815 -0.380226 -0.370684 -0.363860 -0.357007 -0.339378 -0.336223 -0.330081 -0.327091 -0.316030 -0.312650 -0.306828 -0.295526 -0.282897 -0.281501 -0.254685 -0.239414 -0.234940 -0.227868 -0.220177 -0.204740 -0.184650 -0.089851 -0.046052 -0.038776 -0.035233 -0.028401 0.009394 0.033062 0.045377 0.081173 0.091258 0.094073 0.100566 0.105167 0.112777 0.118579 0.125012 0.126891 0.131060 0.136616 0.143364 0.146681 0.152972 0.153916 0.162143 0.169315 0.175909 0.180014 0.184322 0.193670 0.201364 0.213717 0.217370 0.222548 0.228202 0.230087 0.238074 0.238990 0.244581 0.249512 0.262340 0.270808 0.274652 0.276809 0.280767 0.285220 0.288211 0.291932 0.293933 0.308116 0.309719 0.318209 0.321949 0.324085 0.329452 0.340335 0.342698 0.348812 0.350790 0.355382 0.365895 0.370531 0.375004 0.378875 0.385628 0.389702 0.392854 0.402685 0.405424 0.412538 0.414794 0.419637 0.429236 0.429524 0.435711 0.444901 0.452123 0.458560 0.465968 0.485657 0.493597 0.505256 0.512375 0.519129 0.539011 0.551603 0.558190 0.575375 0.585729 0.593600 0.602408 0.606925 0.618294 0.620280 0.631748 0.652368 0.654346 0.680724 0.698327 0.702201 0.728022 0.747369 0.761969 0.779643 0.780781 0.816519 0.829477 0.843197 0.860616 0.877414 0.885228 0.893608 0.909413 0.918247 0.928971 0.946420 0.962777 0.976207 0.981698 1.002579 1.008630 1.019018 1.028364 1.044948 1.060866 1.077395 1.091496 1.099354 1.108170 1.123736 1.142536 1.153724 1.171095 1.181392 1.190962 1.193975 1.221420 1.237763 1.285785 1.300578 1.342475 1.363883 1.386888 1.395048 1.464969 1.482632 1.705210 1.751179 1.788400 22.255733 22.313898 22.426525 22.519094 22.528369 22.537052 22.550402 22.556223 22.618498 22.624475 22.644710 22.667638 22.672591 22.695254 22.717369 22.762597 22.794520 31.501599 41.545904 41.554235 41.564742 29.117159 29.115867 29.117289 22.044056 15.956807 15.955155 15.957137 15.955706 15.952939 15.958488 15.955192 15.954727 15.953142 15.957029 15.956076 15.956272 15.955744 15.956162 15.953278 15.954460 15.956986 2.365065 2.492196 2.636322 2.145240 1.548278 1.553792 1.530030 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21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85942 0.94172 0.90494 1.19804 0.99149 1.24143 0.40498 0.17462 0.44182 1.13229 0.85944 0.94394 0.90530 1.12304 1.08735 1.24832 0.28685 0.33749 0.50489 1.13244 0.85930 0.95562 0.90090 1.26633 1.04660 1.08621 0.45649 0.25061 0.43101 1.15910 0.83111 0.82090 0.76070 0.97520 1.00064 1.15344 0.15798 0.15314 0.45636 1.17437 0.81399 0.75175 0.39201 0.91135 0.89733 0.78084 -0.33362 -0.16719 0.21036 1.17422 0.81390 0.73800 0.48343 0.87662 0.91605 0.84983 -0.04554 -0.28326 0.26842 1.17431 0.81390 0.74042 0.61644 0.92624 0.91463 0.79158 0.16366 0.12512 0.25644 1.17423 0.81415 0.72299 0.71128 0.90931 0.87677 0.90647 0.20603 0.14593 0.16879 1.17441 0.81383 0.76505 0.38395 0.91791 0.81331 0.80592 0.08715 0.04384 0.20024 1.17436 0.81396 0.74925 0.58620 0.94401 0.90821 0.77185 0.23261 0.19464 0.24671 1.17439 0.81396 0.76730 0.32288 0.87065 0.84744 0.82981 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0.25586 0.51539 0.25341 0.50727 0.21611 0.51291 0.27737 0.51437 0.25849 0.51256 0.27047 0.51235 0.26525 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 37 38 O O O N C 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 H H -0.290788 -0.428904 -0.385505 -0.468571 0.568813 0.208329 -0.522742 -0.635948 -0.005597 -0.621791 0.249426 0.206504 0.476532 -0.033673 -0.335382 -0.451609 -0.212135 -0.197668 -0.252267 -0.517272 -0.594515 0.200180 0.221415 0.227188 0.261792 0.323666 0.233805 0.316211 0.220492 0.398746 0.228797 0.228431 0.231192 0.276621 0.209728 0.227140 0.216967 0.222392 0.00000 2.87133448e-01 -1.31457536e+00 6.48542521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7298 -3.3413 1.6484 3.7966 -114.2544 -114.5390 -127.4996 -2.6433 -3.3202 2.6759 4.5099 4.2254 -8.7353 -2.6433 -3.3202 2.6759 113.0371 9.8270 -53.0533 15.7699 -2.8026 -2.8607 -3.1458 -1.8226 -3.0140 -25.8628 -7057.8603 -3247.2627 -265.2263 328.4842 -24.7682 165.1065 236.0895 -14.8577 199.5187 -1737.9728 -1437.1629 -617.9547 102.7797 1.1252 153.3214 0 -937.2144953 4.811E-9 1.164E-5 3.3530193,3.1414527,-6.494472,-1.965264,-2.4684722,1.9894924 C01 [X(C17H17N1O3)] 0.2871334 -1.3145754 0.6485425 @ -0.000040565 0.000005540 -0.000022115 -0.000030968 0.000003089 -0.000001219 -0.000010544 -0.000027076 0.000005964 -0.000010628 -0.000009066 -0.000000209 0.000018500 -0.000002651 0.000005118 0.000003734 -0.000004025 -0.000001377 -0.000012748 -0.000009009 -0.000000649 -0.000014317 -0.000008448 -0.000019955 0.000017907 0.000013772 -0.000000669 -0.000006948 0.000040064 -0.000009556 0.000011008 -0.000050537 0.000017715 0.000013661 0.000031869 -0.000003244 0.000008021 0.000002604 0.000002843 0.000010615 0.000006731 0.000009413 -0.000001467 0.000001777 0.000002687 -0.000008381 0.000000962 0.000001147 -0.000003675 0.000008232 0.000001999 0.000005137 0.000003330 0.000001895 -0.000000614 -0.000005723 0.000004943 0.000020991 0.000011905 0.000029558 0.000000355 0.000003096 -0.000006927 0.000000014 0.000000988 0.000008738 -0.000000468 0.000004285 -0.000003846 -0.000000333 -0.000000846 0.000003968 -0.000000793 -0.000008051 -0.000004293 0.000002732 0.000005008 -0.000004301 -0.000003067 -0.000000234 -0.000004272 0.000001708 0.000000105 0.000001261 0.000001249 -0.000000056 0.000001931 0.000025275 -0.000001880 -0.000000794 0.000001150 0.000000408 0.000003583 0.000001760 -0.000000072 0.000003287 0.000001431 0.000000925 0.000003580 -0.000001325 -0.000000126 -0.000004833 -0.000001739 -0.000002366 -0.000007759 -0.000001751 -0.000005211 -0.000012968 0.000002537 -0.000004352 0.000001632 0.000002548 -0.000004958 -0.000002276 266.18679999999983 AuxInfo=1/0/N:21,20,14,19,17,18,8,15,16,7,10,5,13,6,11,9,12,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:38OOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s2s6;s5;s1s9s10;s3s4s6;s4;s8;s13;s13;s15;s16;s17s18;s1;s14;s7;s8;s8;s10;s4;s14;s15;s16;s2;s17;s18;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000213578 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,20,14,19,17,18,8,15,16,7,10,5,13,6,11,9,12,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:38OOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s2s6;s5;s1s9s10;s3s4s6;s4;s8;s13;s13;s15;s16;s17s18;s1;s14;s7;s8;s8;s10;s4;s14;s15;s16;s2;s17;s18;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13119.inp" -scrdir="/scratch/" chk=000213578-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 000213578 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 16 16 16 14 12 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 1 1 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 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 1.0078250 1.0078250 0 0 0 2 0 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 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 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| 0.000077 0.000028 0.110701 0.028075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.989613e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.5294365632 244 572 244 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 38 38 38 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 0 0 266.18679999999983 AuxInfo=1/0/N:21,20,14,19,17,18,8,15,16,7,10,5,13,6,11,9,12,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:38OOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s2s6;s5;s1s9s10;s3s4s6;s4;s8;s13;s13;s15;s16;s17s18;s1;s14;s7;s8;s8;s10;s4;s14;s15;s16;s2;s17;s18;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892296 0.000000 5.177253 2.490834 0.000000 6.217179 4.230943 2.334679 0.000000 3.706241 4.245926 4.890073 4.332191 0.000000 3.786825 2.464122 2.421541 2.462882 2.469472 0.000000 4.228105 3.746624 3.729507 2.926712 1.406118 1.424087 0.000000 4.935416 5.774798 6.266049 5.305754 1.530717 3.875639 2.557789 0.000000 2.502815 1.379682 2.810180 3.749694 2.867428 1.439252 2.472986 4.397301 0.000000 2.380407 3.706048 5.068914 5.142216 1.418571 2.825500 2.426358 2.561286 2.454750 0.000000 1.398909 2.425445 4.242602 4.934392 2.471856 2.474123 2.833988 3.868146 1.432764 1.407475 0.000000 5.000456 2.851498 1.298742 1.380691 3.850225 1.487862 2.563602 5.120665 2.498121 4.312411 3.814588 0.000000 7.528005 5.272722 2.957629 1.426106 5.741205 3.841958 4.335961 6.630972 5.029566 6.565543 6.294165 2.537060 0.000000 6.124017 6.580805 6.626727 5.223181 2.553995 4.400304 3.012635 1.517244 5.225115 3.773963 4.953640 5.380351 6.399106 0.000000 7.961679 5.368306 2.878217 2.509271 6.761702 4.566012 5.370678 7.807802 5.488107 7.388217 6.871293 3.090409 1.420714 7.698986 0.000000 8.631165 6.581174 4.356699 2.423800 6.349673 4.854675 4.995858 6.961927 6.173029 7.376158 7.323733 3.756135 1.422118 6.463408 2.458626 0.000000 9.365651 6.726726 4.242181 3.776043 8.094244 5.962879 6.692010 9.058248 6.898018 8.778692 8.282871 4.495666 2.442598 8.832225 1.411677 2.814034 0.000000 9.937662 7.724351 5.353439 3.727146 7.757770 6.188076 6.400178 8.347370 7.452561 8.769856 8.660436 4.977975 2.455623 7.789162 2.838232 1.408565 2.439874 0.000000 10.274545 7.795492 5.315577 4.262759 8.542021 6.664987 7.143327 9.309786 7.773656 9.404138 9.092324 5.285274 2.838737 8.886906 2.462544 2.447623 1.413420 1.414724 0.000000 1.480465 2.875291 5.300019 6.717868 4.886273 4.463954 5.188790 6.188920 3.071393 3.651268 2.486314 5.416619 7.911818 7.227882 8.140288 9.117445 9.502874 10.346803 10.527883 0.000000 7.330809 7.574981 7.294139 5.567958 3.654724 5.242924 3.849531 2.551185 6.246801 4.966272 6.115776 6.002221 6.558861 1.357311 7.939250 6.349524 8.938380 7.575325 8.795215 8.473037 0.000000 5.323068 4.659865 4.118042 2.645631 2.140469 2.205609 1.097271 2.714895 3.479637 3.406435 3.930610 2.832203 3.922389 2.681227 5.147035 4.298557 6.357071 5.700753 6.603620 6.272037 3.185646 0.000000 4.859796 6.215269 7.036566 6.275173 2.156118 4.615578 3.430874 1.108484 4.864960 2.634656 4.036420 5.965167 7.629925 2.152011 8.767021 8.004873 10.046496 9.394942 10.340073 6.112852 3.230488 3.747115 0.000000 5.398145 6.201118 6.612818 5.597598 2.172747 4.307539 3.018320 1.108587 4.861957 3.128209 4.375962 5.474224 6.868640 2.151145 8.051537 7.141333 9.267248 8.496208 9.477857 6.756436 2.658467 3.045981 1.774301 0.000000 2.538413 4.564914 6.131525 6.221494 2.192051 3.920757 3.429013 2.782970 3.430902 1.095624 2.142385 5.407127 7.646795 4.096904 8.483785 8.415989 9.873569 9.816602 10.484170 3.850610 5.308516 4.319139 2.413004 3.299406 0.000000 6.318728 4.749079 3.221136 1.021615 3.845101 2.564418 2.485936 4.589856 3.988216 4.878095 4.955690 2.046758 2.071311 4.341172 3.379310 2.512393 4.513842 3.918608 4.742089 6.979085 4.585651 1.878981 5.603360 4.873947 5.906933 0.000000 6.147358 6.564078 6.624238 5.287700 2.878683 4.485049 3.248673 2.226144 5.257174 3.937513 5.008605 5.422210 6.438126 1.100999 7.701085 6.526509 8.826203 7.832264 8.898647 7.084211 2.126523 3.009824 2.588231 3.115464 4.267915 4.455203 0.000000 7.342502 4.599477 2.165440 2.755789 6.653458 4.279679 5.322497 7.854103 4.951096 7.078492 6.376686 2.811984 2.174317 7.925500 1.090422 3.443169 2.188155 3.928592 3.455683 7.397243 8.323455 5.322608 8.747925 8.128711 8.165296 3.755258 7.911878 0.000000 8.583312 6.847008 4.866183 2.628732 5.899600 4.817387 4.640934 6.299312 6.223510 7.063453 7.219697 4.005015 2.187524 5.652493 3.453719 1.098217 3.912249 2.173979 3.440965 9.201393 5.401848 3.772126 7.349762 6.457685 8.047105 2.265075 5.756204 4.349687 0.000000 3.913379 1.044362 1.530595 3.578760 4.658467 2.438606 3.853761 6.164856 1.947335 4.401338 3.268927 2.237008 4.442728 6.805244 4.390313 5.809423 5.723525 6.867547 6.839656 3.878398 7.680378 4.588337 6.746740 6.558056 5.359455 4.268737 6.787477 3.573873 6.201413 0.000000 9.851596 7.086409 4.674714 4.666974 8.919212 6.667530 7.532408 9.967724 7.449165 9.491963 8.867959 5.179841 3.431104 9.816129 2.164655 3.909721 1.095696 3.434427 2.177158 9.863346 9.977835 7.293782 10.931593 10.182984 10.586222 5.487240 9.792299 2.509312 5.007937 6.049534 0.000000 10.798658 8.707487 6.387509 4.592402 8.364389 7.018747 7.061146 8.787626 8.341764 9.472067 9.483587 5.909313 3.444817 8.086617 3.933605 2.169212 3.436595 1.095395 2.182341 11.270088 7.706505 6.248249 9.840241 8.899582 10.485979 4.596589 8.143496 5.023935 2.493919 7.886131 4.345523 0.000000 11.345425 8.818914 6.330260 5.357618 9.628759 7.756755 8.232340 10.366770 8.847483 10.499137 10.177242 6.366115 3.933747 9.898467 3.453017 3.440633 2.183047 2.182600 1.095014 11.564065 9.743809 7.669005 11.403050 10.517106 11.578918 5.815647 9.903286 4.360778 4.345664 7.842124 2.513807 2.519012 0.000000 2.137890 2.225373 4.650136 6.362506 5.258345 4.308261 5.288169 6.679461 2.901555 4.176965 2.824336 5.003779 7.442634 7.671886 7.503057 8.731347 8.828315 9.886858 9.938356 1.099944 8.849780 6.338376 6.764280 7.189167 4.587341 6.774199 7.558010 6.672813 8.939135 3.148798 9.099085 10.861924 10.944513 0.000000 2.132874 3.240893 5.431029 6.704551 4.920619 4.549963 5.209290 6.175971 3.310023 3.784433 2.783798 5.480292 7.885249 7.043286 8.155644 9.040860 9.499701 10.264810 10.479095 1.107047 8.334798 6.247737 6.057921 6.896689 3.988167 6.924726 6.735127 7.463765 9.097062 4.140086 9.886661 11.161326 11.509653 1.806662 0.000000 2.052444 3.856393 6.324732 7.784153 5.693089 5.493545 6.142715 6.887831 4.089680 4.356058 3.342484 6.474782 8.981533 8.014690 9.184579 10.192560 10.540482 11.423489 11.589307 1.100559 9.274670 7.236417 6.681919 7.404305 4.317343 8.031736 7.898225 8.410866 10.267251 4.860154 10.866706 12.349463 12.620785 1.817126 1.807072 0.000000 8.206197 8.296287 7.810788 5.911967 4.554858 5.918398 4.592489 3.548294 7.004686 5.870937 6.966518 6.517120 6.745334 2.145932 8.152933 6.343564 9.039975 7.465033 8.754425 9.264206 1.095884 3.814165 4.148699 3.751495 6.237354 4.900634 2.473464 8.641609 5.325349 8.325424 10.106106 7.467696 9.643560 9.624482 9.034216 10.101786 0.000000 7.608887 7.870340 7.577117 5.859036 3.968484 5.558788 4.176898 2.819078 6.554828 5.260269 6.417541 6.299983 6.815829 2.146043 8.184019 6.581889 9.160071 7.775935 8.996680 8.851161 1.097625 3.506712 3.536294 2.465763 5.573127 4.897767 3.114579 8.576790 5.638201 7.969903 10.196200 7.882446 9.928955 9.194970 8.841216 9.615156 1.868183 0.000000 C17H17NO3 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 0 0 266.18679999999983 AuxInfo=1/0/N:21,20,14,19,17,18,8,15,16,7,10,5,13,6,11,9,12,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:38OOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s2s6;s5;s1s9s10;s3s4s6;s4;s8;s13;s13;s15;s16;s17s18;s1;s14;s7;s8;s8;s10;s4;s14;s15;s16;s2;s17;s18;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4056053 0.1715002 0.1218670 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= 12880 NPrTT= 66195 LenC2= 10902 LenP2D= 34353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.28D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 234 234 234 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.860932412247 -936.975101800401 -0.114169388153 -937.075386735409 -0.100284935008 -936.383881074507 0.691505660901 -937.153911567873 -0.770030493366 -937.204216140671 -0.050304572797 -937.213628008597 -0.009411867926 -937.214392902826 -0.000764894230 -937.214431181285 -0.000038278459 -937.214448241823 -0.000017060538 -937.214525906969 -0.000077665146 -937.214525527125 0.000000379844 -937.214526241512 -0.000000714387 -937.214526306080 -0.000000064567 -937.214526346925 -0.000000040845 -937.214526349389 -0.000000002464 -937.214526349510 -0.000000000121 -937.214526349506 0.000000000005 -937.214526349547 -0.000000000042 -937.214526350 19 9.325948927807e+02 -5.259609482592e+03 1.852270626899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085259. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 7.82D+02 1.78D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.44D+02 2.14D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 7.94D-01 6.35D-02. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 5.42D-04 2.35D-03. 81 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 7.52D-08 3.23D-05. 12 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 7.06D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.10D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.061 -21.019 247.751 -1.283 -4.488 97.061 564.478 -55.707 516.067 -3.330 -7.602 153.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3121.700S 2017-11-16T22:56:08.000+01:00 -18.78137 -18.77249 -18.76460 -14.06066 -10.02937 -9.97748 -9.96619 -9.96565 -9.93300 -9.93164 -9.92221 -9.92007 -9.91818 -9.91764 -9.91739 -9.91327 -9.91310 -9.91132 -9.91063 -9.90752 -9.90296 -0.98325 -0.96015 -0.94379 -0.88166 -0.79136 -0.77918 -0.73398 -0.71121 -0.68635 -0.68363 -0.68032 -0.62478 -0.62251 -0.60689 -0.58252 -0.56530 -0.53742 -0.52823 -0.50849 -0.49861 -0.48542 -0.46749 -0.45236 -0.44368 -0.43324 -0.42543 -0.41017 -0.40937 -0.39916 -0.39657 -0.39619 -0.39043 -0.38682 -0.38022 -0.37069 -0.36386 -0.35701 -0.33938 -0.33622 -0.33008 -0.32709 -0.31603 -0.31265 -0.30683 -0.29553 -0.28290 -0.28150 -0.25468 -0.23942 -0.23494 -0.22787 -0.22018 -0.20474 -0.18465 -0.08985 -0.04604 -0.03878 -0.03523 -0.02840 0.00939 0.03306 0.04537 0.08116 0.09125 0.09407 0.10055 0.10517 0.11277 0.11858 0.12501 0.12688 0.13106 0.13661 0.14336 0.14668 0.15297 0.15392 0.16214 0.16932 0.17591 0.18001 0.18432 0.19365 0.20136 0.21373 0.21738 0.22255 0.22821 0.23006 0.23807 0.23896 0.24456 0.24953 0.26235 0.27078 0.27462 0.27682 0.28076 0.28523 0.28820 0.29193 0.29392 0.30808 0.30967 0.31821 0.32195 0.32408 0.32943 0.34031 0.34270 0.34881 0.35080 0.35534 0.36588 0.37054 0.37500 0.37889 0.38566 0.38971 0.39286 0.40266 0.40542 0.41252 0.41477 0.41955 0.42921 0.42955 0.43570 0.44488 0.45215 0.45855 0.46594 0.48565 0.49358 0.50527 0.51240 0.51917 0.53902 0.55157 0.55820 0.57535 0.58571 0.59359 0.60243 0.60691 0.61828 0.62025 0.63171 0.65236 0.65436 0.68072 0.69834 0.70220 0.72801 0.74736 0.76195 0.77964 0.78078 0.81654 0.82947 0.84319 0.86063 0.87740 0.88521 0.89359 0.90936 0.91826 0.92897 0.94642 0.96279 0.97621 0.98169 1.00257 1.00861 1.01901 1.02832 1.04494 1.06083 1.07740 1.09149 1.09936 1.10820 1.12378 1.14254 1.15371 1.17104 1.18140 1.19093 1.19392 1.22142 1.23775 1.28580 1.30059 1.34252 1.36387 1.38689 1.39504 1.46495 1.48261 1.70523 1.75116 1.78840 22.25573 22.31390 22.42652 22.51909 22.52837 22.53705 22.55040 22.55621 22.61849 22.62448 22.64470 22.66764 22.67258 22.69524 22.71736 22.76260 22.79451 31.50160 41.54591 41.55423 41.56474 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 37 38 O O O N C 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 H H -0.290781 -0.428881 -0.385539 -0.468600 0.568747 0.208144 -0.522695 -0.636053 -0.005579 -0.621648 0.249524 0.206545 0.476757 -0.033718 -0.335563 -0.451548 -0.212158 -0.197699 -0.252268 -0.517260 -0.594395 0.200167 0.221440 0.227216 0.261742 0.323676 0.233807 0.316165 0.220487 0.398742 0.228790 0.228443 0.231192 0.276622 0.209728 0.227131 0.216937 0.222386 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 N C C C C C C C C C C C C C C C C C -0.290781 -0.030139 -0.385539 -0.144924 0.568747 0.208144 -0.322528 -0.187398 -0.005579 -0.359907 0.249524 0.206545 0.476757 0.200089 -0.019398 -0.231061 0.016632 0.030744 -0.021075 0.196221 -0.155072 0.00000 -5.50027320e-01 1.30128419e+00 4.85576524e-01 3.27061070e+02 -2.10185304e+01 2.47750557e+02 -1.28250559e+00 -4.48792797e+00 9.70611108e+01 -0.0007 -0.0003 -0.0003 1.8018 6.7327 8.0905 18.7337 37.6860 39.5497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5114 37.6506 39.4924 52.2589 56.5327 79.5906 86.0485 109.3487 128.9748 145.1582 171.1865 204.0550 208.7181 241.3174 246.3769 284.1925 314.5624 339.7136 373.6995 390.1884 406.9958 432.6345 440.9437 459.7571 494.7899 509.5679 525.9985 556.7861 581.9808 614.4625 639.9568 645.4037 673.9433 695.4757 699.6366 753.7927 762.5051 771.2429 784.8180 839.0642 843.2783 847.0405 884.8674 894.6228 919.8859 920.5188 936.2503 952.3639 956.6339 961.3784 975.5432 985.4570 1002.9446 1015.9638 1025.1209 1031.1785 1088.8629 1113.6356 1114.8414 1120.8490 1159.3416 1172.4302 1177.8174 1188.2521 1217.7519 1232.0355 1248.1134 1267.8119 1281.2292 1291.9910 1305.1560 1330.2849 1354.0230 1388.2823 1404.2621 1415.3936 1425.9283 1435.6116 1441.0945 1454.0221 1456.4334 1459.6842 1481.1416 1485.5641 1535.0528 1557.9386 1602.6057 1608.8135 1614.8881 1639.5329 1654.0809 2660.7003 2968.9067 2980.8299 3019.1271 3081.9637 3094.6720 3095.1676 3107.8743 3112.0003 3134.1944 3138.7508 3146.6668 3147.0231 3167.1546 3195.0525 3204.4292 3541.7807 4.1148 4.8582 3.1633 3.6568 1.9543 4.7791 3.8045 2.5360 3.3892 2.4354 3.9484 3.7924 4.2849 4.7336 3.7688 4.2625 4.2537 4.7886 2.9882 4.0963 2.9256 10.4087 6.3096 3.9312 3.6996 2.8404 3.2792 5.0383 2.7437 6.3566 3.4924 1.5277 2.3283 2.0518 5.1120 7.2379 3.0964 1.9197 4.3203 1.8855 2.1334 1.9072 5.2546 1.5053 1.4272 1.5426 2.3164 1.4230 4.5776 1.0712 1.3466 6.1742 1.3066 1.1618 2.5889 3.2358 1.5622 1.2504 1.7435 2.2481 1.4924 1.1168 1.7226 1.1316 1.4049 1.9872 2.6524 1.9461 1.4883 1.6244 2.3873 1.7139 2.1334 8.3580 4.4410 2.1701 1.2095 1.7042 1.9107 1.2783 1.2099 1.7960 1.0534 2.4611 2.2271 5.6230 4.4865 3.5612 6.1733 3.3049 4.6463 1.0724 1.0594 1.0359 1.1001 1.0646 1.0954 1.0890 1.0892 1.0895 1.0867 1.1056 1.0933 1.0918 1.1000 1.1143 1.0946 1.0753 0.0008 0.0041 0.0029 0.0059 0.0037 0.0178 0.0166 0.0179 0.0332 0.0302 0.0682 0.0930 0.1100 0.1624 0.1348 0.2028 0.2480 0.3256 0.2459 0.3674 0.2855 1.1479 0.7228 0.4896 0.5336 0.4345 0.5346 0.9203 0.5475 1.4141 0.8427 0.3749 0.6231 0.5847 1.4743 2.4231 1.0607 0.6728 1.5678 0.7821 0.8938 0.8062 2.4241 0.7098 0.7116 0.7701 1.1963 0.7605 2.4682 0.5833 0.7550 3.5327 0.7744 0.7066 1.6029 2.0272 1.0913 0.9137 1.2767 1.6640 1.1818 0.9045 1.4079 0.9414 1.2275 1.7772 2.4344 1.8430 1.4395 1.5976 2.3960 1.7870 2.3045 9.4909 5.1598 2.5614 1.4489 2.0694 2.3379 1.5923 1.5121 2.2546 1.3616 3.2001 3.0920 8.0412 6.7891 5.4308 9.4853 5.2341 7.4898 4.4731 5.5016 5.4230 5.9079 5.9578 6.1807 6.1466 6.1982 6.2169 6.2897 6.4176 6.3783 6.3708 6.5013 6.7023 6.6224 7.9475 0.4699 0.6826 0.1638 1.2006 5.6713 1.4668 0.2160 1.0840 0.2719 3.6940 0.1906 7.6667 2.2577 3.2151 2.2071 0.4895 1.4471 10.2531 0.7452 2.5819 0.0250 13.2795 17.6433 3.7911 13.1313 8.2980 1.0778 28.3932 12.3955 0.3664 10.0358 21.9862 15.6616 39.7428 5.3490 13.7826 0.2399 113.6080 6.6783 8.6796 1.3509 18.3436 14.4966 13.7977 2.3753 20.6617 14.3011 74.7007 0.4695 137.0077 4.1483 0.0901 7.5301 24.2717 16.6358 77.8374 14.8243 14.1742 5.4537 5.1017 4.9642 4.0945 24.2313 2.1723 9.1576 11.3994 9.5886 123.1017 87.2261 125.1136 34.1920 265.9934 252.5442 38.4241 96.0916 11.0838 3.1755 162.5539 26.0871 61.8529 62.9984 170.1609 33.8189 86.7984 450.7727 16.6644 19.0947 78.6110 31.9035 28.9208 15.7739 661.6620 30.6569 94.1449 11.1557 16.7971 41.9717 7.4183 15.4504 10.0893 0.3093 10.7007 26.3883 4.6758 28.4945 25.4287 8.4328 14.5783 8 8 8 7 6 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 1 1 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 0.16 -0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.06 -0.01 0.00 -0.04 0.03 -0.02 0.08 0.00 -0.01 0.17 -0.02 0.01 -0.25 0.00 -0.01 0.18 -0.01 0.01 -0.24 -0.01 0.00 -0.03 0.03 0.00 -0.10 0.01 0.00 0.13 0.00 0.01 0.10 0.01 0.00 -0.01 -0.04 0.03 0.03 0.00 0.00 -0.09 -0.02 0.02 -0.18 0.07 -0.05 0.07 0.01 -0.02 0.33 -0.02 0.02 -0.41 -0.01 0.00 0.11 0.01 -0.02 0.34 -0.02 0.02 -0.40 -0.01 -0.01 -0.03 0.02 0.00 -0.07 0.08 -0.01 -0.10 0.03 0.00 -0.14 0.04 -0.02 0.17 -0.02 0.03 0.14 0.01 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 0.17 0.01 0.00 0.16 0.00 0.00 0.06 0.00 -0.01 0.13 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.16 0.00 0.00 0.07 -0.06 0.03 -0.06 0.00 0.01 -0.06 0.01 0.00 0.08 0.00 0.02 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