Gaussian 09 GINC-KIMIK2034 CBGUSER 000263044 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29840.inp" -scrdir="/scratch/" chk=000263044.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 000263044 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 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 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 6 7 26 8 18 19 9 20 21 10 22 23 11 24 25 12 27 28 13 29 30 16 31 32 17 33 34 35 36 37 38 39 40 1.3768 1.4628 1.3768 1.4628 1.2077 1.2077 1.4957 1.4957 1.0269 1.5367 1.1134 1.1117 1.5367 1.1117 1.1134 1.5311 1.1104 1.111 1.5311 1.1104 1.111 1.5045 1.1119 1.1123 1.5045 1.1123 1.1119 1.5143 1.1044 1.1052 1.5143 1.1052 1.1044 1.0961 1.0975 1.1009 1.0961 1.1009 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 13 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 27 9 9 9 13 13 29 1 1 3 2 2 4 1 1 1 16 16 31 2 2 2 17 17 33 14 14 14 35 35 36 15 15 15 38 38 39 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 26 26 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 27 28 27 28 28 13 29 30 29 30 30 3 10 10 4 11 11 16 31 32 31 32 32 17 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.3017 118.3021 111.5785 109.747 109.7481 108.7257 107.7581 113.2959 109.9555 110.2543 106.7847 108.729 113.2962 107.7545 110.2539 109.9556 106.7848 110.9018 110.6933 109.6157 109.851 110.1853 105.4578 110.9015 110.6935 109.6161 109.8505 110.1848 105.4586 110.6512 110.966 110.8835 108.2965 110.3234 105.5762 110.6505 110.8837 110.9659 110.3234 108.2964 105.577 122.188 108.2588 129.5357 122.1889 108.259 129.5346 109.8784 108.4994 100.8377 112.6292 113.2996 110.9714 109.8794 100.8375 108.4989 113.2998 112.6294 110.9707 111.5217 111.5859 111.115 107.8245 107.4482 107.1262 111.522 111.1153 111.5857 107.449 107.8241 107.1254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 14 14 12 12 12 15 15 13 13 13 7 7 7 26 26 26 6 6 6 26 26 26 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 27 27 28 28 9 9 29 29 30 30 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 10 16 31 32 4 11 17 33 34 8 18 19 8 18 19 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 1 3 1 3 1 3 2 4 2 4 2 4 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -1.4302 179.958 -77.0277 46.505 163.1403 1.4303 -179.9576 77.0183 -163.1492 -46.5149 -177.6272 63.2321 -54.6748 -55.755 -174.8957 67.1974 177.5811 54.6266 -63.2782 55.7094 -67.245 174.8501 -173.6865 64.1172 -51.8008 -55.9311 -178.1273 65.9547 61.5498 -60.6465 -176.5645 173.6827 -64.1218 51.7976 -61.5513 60.6441 176.5635 55.9296 178.125 -65.9556 -172.5734 -52.3283 64.6706 -49.8876 70.3574 -172.6437 65.8745 -173.8804 -56.8815 172.5817 -64.6626 52.3374 49.8964 172.652 -70.348 -65.8662 56.8894 173.8894 -142.6814 38.842 95.4909 -82.9857 -19.6001 161.9233 142.6774 -38.8456 19.5964 -161.9266 -95.4956 82.9814 -171.5433 -50.8874 68.6022 67.3749 -171.9692 -52.4796 -59.6174 61.0386 -179.4719 171.5279 -68.6163 50.8724 59.6015 179.4573 -61.054 -67.3901 52.4657 171.9544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 8151 LenP2D= 25498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.85D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00275 0.00280 0.00322 0.00355 0.00376 0.00425 0.00470 0.00577 0.00652 0.00706 0.00860 0.01681 0.01998 0.02103 0.03534 0.03543 0.03609 0.03825 0.04129 0.04225 0.04292 0.04528 0.04816 0.04839 0.05076 0.05110 0.05334 0.05365 0.05411 0.05464 0.05579 0.05608 0.05654 0.05682 0.05777 0.05839 0.08110 0.08188 0.08923 0.09000 0.09390 0.09553 0.11587 0.11711 0.11761 0.12102 0.12198 0.12607 0.12634 0.13050 0.13090 0.13758 0.13814 0.15809 0.15999 0.16000 0.16002 0.16002 0.16134 0.21223 0.21808 0.21883 0.21894 0.21983 0.22012 0.22091 0.22280 0.23346 0.24467 0.24999 0.25000 0.25028 0.26699 0.28455 0.28813 0.29279 0.29329 0.30215 0.30923 0.31167 0.31444 0.31914 0.32188 0.32240 0.32325 0.32361 0.32415 0.32426 0.32445 0.32458 0.32496 0.32504 0.32560 0.32616 0.32829 0.33078 0.33113 0.33131 0.33198 0.33329 0.33588 0.33862 0.33957 0.34115 0.34360 0.34617 0.36618 0.37277 0.43757 0.49698 0.51015 0.90567 1.01066 RFO step: Lambda=-1.03365165D-08. 1 2 0.00028205 0.00000005 0.00000015 0.00000015 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D84 D85 D86 D87 D88 2.64515 2.82938 2.64515 2.82939 2.36804 2.36804 2.79003 2.79003 1.94710 2.91084 2.09596 2.12082 2.91084 2.12081 2.09595 2.91650 2.09260 2.08914 2.91651 2.09260 2.08915 2.87243 2.09838 2.08642 2.87243 2.08642 2.09838 2.89358 2.08691 2.08217 2.89357 2.08217 2.08692 2.09003 2.08575 2.08401 2.09003 2.08401 2.08575 2.03327 2.03327 2.00929 1.94547 1.94545 1.93432 1.88179 1.97056 1.91452 1.90377 1.85676 1.93429 1.97054 1.88179 1.90380 1.91453 1.85678 1.95302 1.92237 1.89943 1.89909 1.92604 1.86174 1.95310 1.92236 1.89939 1.89907 1.92603 1.86175 1.96582 1.91283 1.95295 1.86938 1.90071 1.85715 1.96578 1.95296 1.91285 1.90071 1.86937 1.85718 2.15013 1.93030 2.20250 2.15013 1.93032 2.20249 1.93131 1.89487 1.80810 1.94199 1.95703 1.92536 1.93133 1.80809 1.89487 1.95703 1.94198 1.92536 1.91568 1.93592 1.93244 1.88881 1.88787 1.90192 1.91564 1.93245 1.93593 1.88787 1.88882 1.90194 0.00332 -3.11556 -1.51146 0.62452 2.67112 -0.00326 3.11569 1.51146 -2.67112 -0.62452 3.11366 1.01811 -1.02783 -0.93160 -3.02715 1.21009 -3.11354 1.02796 -1.01799 0.93171 -1.20997 3.02727 -3.11669 1.05165 -0.98357 -1.04077 3.12756 1.09234 0.98652 -1.12833 3.11964 3.11651 -1.05181 0.98339 -0.98673 1.12814 -3.11985 1.04061 -3.12771 -1.09251 -2.98182 -0.90266 1.15316 -0.85357 1.22560 -3.00177 1.18353 -3.02049 -0.96467 2.98182 -1.15319 0.90269 0.85355 3.00172 -1.22559 -1.18354 0.96463 3.02051 -2.63898 0.52616 1.53992 -1.57812 -0.46187 2.70327 2.63879 -0.52628 0.46170 -2.70337 -1.54012 1.57800 -3.06125 -0.97489 1.13893 1.11373 -3.08310 -0.96929 -1.05202 1.03434 -3.13503 3.06130 -1.13890 0.97495 1.05207 3.13506 -1.03428 -1.11367 0.96932 3.08317 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00008 -0.00011 -0.00011 -0.00004 -0.00007 0.00047 0.00052 0.00056 0.00060 0.00053 0.00057 -0.00037 -0.00050 -0.00041 -0.00055 -0.00043 -0.00057 0.00028 0.00028 0.00024 0.00038 0.00038 0.00034 0.00027 0.00027 0.00023 -0.00031 -0.00026 -0.00032 -0.00029 -0.00025 -0.00030 -0.00041 -0.00037 -0.00042 2.64506 2.82943 2.64506 2.82944 2.36807 2.36807 2.79004 2.79005 1.94709 2.91082 2.09596 2.12081 2.91082 2.12080 2.09596 2.91653 2.09259 2.08914 2.91654 2.09259 2.08915 2.87244 2.09838 2.08642 2.87244 2.08641 2.09838 2.89358 2.08691 2.08217 2.89357 2.08217 2.08691 2.09002 2.08575 2.08401 2.09002 2.08400 2.08575 2.03330 2.03331 2.00927 1.94545 1.94544 1.93433 1.88179 1.97055 1.91454 1.90376 1.85676 1.93430 1.97053 1.88178 1.90379 1.91455 1.85678 1.95303 1.92239 1.89945 1.89908 1.92600 1.86174 1.95311 1.92239 1.89941 1.89906 1.92599 1.86174 1.96582 1.91277 1.95297 1.86938 1.90076 1.85716 1.96578 1.95297 1.91280 1.90075 1.86937 1.85718 2.15012 1.93036 2.20245 2.15013 1.93037 2.20244 1.93124 1.89482 1.80811 1.94201 1.95707 1.92541 1.93123 1.80811 1.89483 1.95707 1.94200 1.92542 1.91574 1.93589 1.93244 1.88880 1.88788 1.90190 1.91571 1.93244 1.93590 1.88788 1.88881 1.90192 0.00348 -3.11535 -1.51190 0.62402 2.67066 -0.00340 3.11542 1.51202 -2.67055 -0.62390 3.11373 1.01815 -1.02778 -0.93158 -3.02716 1.21009 -3.11358 1.02794 -1.01800 0.93173 -1.20994 3.02731 -3.11672 1.05161 -0.98363 -1.04079 3.12754 1.09230 0.98651 -1.12834 3.11960 3.11656 -1.05176 0.98346 -0.98670 1.12817 -3.11980 1.04065 -3.12767 -1.09245 -2.98167 -0.90255 1.15324 -0.85339 1.22573 -3.00166 1.18368 -3.02039 -0.96460 2.98171 -1.15323 0.90261 0.85340 3.00164 -1.22570 -1.18365 0.96459 3.02043 -2.63851 0.52669 1.54047 -1.57752 -0.46135 2.70385 2.63842 -0.52678 0.46129 -2.70392 -1.54055 1.57743 -3.06097 -0.97462 1.13916 1.11411 -3.08273 -0.96895 -1.05175 1.03460 -3.13480 3.06099 -1.13916 0.97463 1.05178 3.13481 -1.03458 -1.11408 0.96895 3.08275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001109 0.000282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.656664e-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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 6 7 26 8 18 19 9 20 21 10 22 23 11 24 25 12 27 28 13 29 30 16 31 32 17 33 34 35 36 37 38 39 40 1.3998 1.4972 1.3998 1.4972 1.2531 1.2531 1.4764 1.4764 1.0304 1.5404 1.1091 1.1223 1.5403 1.1223 1.1091 1.5433 1.1074 1.1055 1.5433 1.1074 1.1055 1.52 1.1104 1.1041 1.52 1.1041 1.1104 1.5312 1.1043 1.1018 1.5312 1.1018 1.1043 1.106 1.1037 1.1028 1.106 1.1028 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 13 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 27 9 9 9 13 13 29 1 1 3 2 2 4 1 1 1 16 16 31 2 2 2 17 17 33 14 14 14 35 35 36 15 15 15 38 38 39 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 26 26 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 27 28 27 28 28 13 29 30 29 30 30 3 10 10 4 11 11 16 31 32 31 32 32 17 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.4978 116.4979 115.1241 111.467 111.4663 110.8284 107.8187 112.9049 109.6937 109.0782 106.3845 110.8267 112.9039 107.8185 109.0795 109.6945 106.3855 111.9001 110.1436 108.8295 108.81 110.3541 106.6698 111.9044 110.1432 108.8271 108.8086 110.3534 106.6702 112.6334 109.5969 111.8958 107.1078 108.9025 106.407 112.6311 111.8963 109.5984 108.9024 107.1068 106.4085 123.1935 110.598 126.1941 123.1934 110.5989 126.1935 110.656 108.5682 103.5966 111.2676 112.1295 110.3151 110.6572 103.596 108.5683 112.1294 111.2671 110.3151 109.7606 110.9202 110.7209 108.2209 108.1672 108.972 109.7582 110.7211 110.9208 108.1672 108.2215 108.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 14 14 12 12 12 15 15 13 13 13 7 7 7 26 26 26 6 6 6 26 26 26 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 27 27 28 28 9 9 29 29 30 30 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 10 16 31 32 4 11 17 33 34 8 18 19 8 18 19 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 1 3 1 3 1 3 2 4 2 4 2 4 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 0.1903 -178.5083 -86.6004 35.7821 153.0438 -0.1868 178.5161 86.6002 -153.0438 -35.7824 178.3995 58.3331 -58.8905 -53.3767 -173.443 69.3333 -178.3925 58.8978 -58.3263 53.3833 -69.3263 173.4495 -178.5731 60.255 -56.3544 -59.632 179.1961 62.5867 56.5236 -64.6483 178.7423 178.5631 -60.2641 56.3441 -56.5352 64.6376 -178.7542 59.6228 -179.2044 -62.5962 -170.8458 -51.7183 66.0713 -48.9059 70.2216 -171.9888 67.8114 -173.0612 -55.2715 170.8459 -66.0727 51.7201 48.9046 171.986 -70.2213 -67.8119 55.2695 173.0623 -151.2025 30.147 88.2308 -90.4197 -26.4634 154.8861 151.1913 -30.1537 26.4533 -154.8918 -88.2422 90.4128 -175.3966 -55.8573 65.2557 63.8118 -176.6489 -55.536 -60.2763 59.263 -179.624 175.3993 -65.2542 55.8604 60.2791 179.6256 -59.2598 -63.8085 55.538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 222.1326999999999 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.898215 0.000000 2.263930 11.261641 0.000000 11.261818 2.263935 10.228523 0.000000 5.997626 5.997602 5.306641 5.306730 0.000000 4.809875 7.250500 4.415765 6.693477 1.495735 0.000000 7.250445 4.809832 6.693554 4.415790 1.495736 2.473872 0.000000 3.587689 8.453937 2.959044 7.689712 2.464651 1.536706 3.813813 0.000000 8.454033 3.587661 7.689647 2.959035 2.464703 3.813829 1.536705 4.924978 0.000000 2.336050 9.741886 2.456685 9.106598 3.827521 2.526765 4.998226 1.531092 6.274460 0.000000 9.741884 2.336053 9.106611 2.456680 3.827550 4.998244 2.526760 6.274444 1.531094 7.517698 0.000000 1.376776 10.947034 1.207662 10.141539 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10.003102 5.108663 10.319509 5.605540 4.681626 4.442127 2.549223 3.100242 4.981619 5.208172 0.000000 8.620415 3.912717 7.689790 3.200162 2.695368 4.084880 2.166556 5.009266 1.105528 6.429402 2.188833 7.524101 2.873731 9.850502 5.057882 9.980594 5.205122 4.268889 4.727330 3.092656 2.517245 5.207966 4.812332 1.775047 0.000000 6.354747 6.354717 5.111304 5.111251 1.030358 2.086837 2.086832 2.666615 2.666621 4.123887 4.123954 5.089991 5.089981 7.522267 7.522177 7.902506 7.902166 2.975733 2.556151 2.556083 2.975731 2.494102 2.935518 2.494173 2.935397 0.000000 2.868582 10.073005 2.975835 9.279861 4.126701 2.736071 5.141719 2.182779 6.518139 1.110416 7.680255 2.129913 8.997068 4.213729 11.430678 5.227951 11.912845 3.049598 2.478534 5.132645 5.299501 2.572294 3.100438 6.670805 6.797604 4.354383 0.000000 2.444388 10.085201 3.298341 9.497998 4.222481 2.881549 5.269095 2.207220 6.603457 1.104087 7.779550 2.148684 9.114654 3.927166 11.460970 4.559330 11.766207 2.678732 3.209061 5.571499 5.144407 3.101752 2.527398 6.965660 6.630574 4.708880 1.773307 0.000000 10.085280 2.444362 9.498084 3.298350 4.222500 5.269134 2.881650 6.603498 2.207229 7.779550 1.104086 9.114708 2.148683 11.461117 3.927136 11.766617 4.559285 5.144448 5.571580 3.209335 2.678806 6.965650 6.630696 3.101744 2.527386 4.708928 7.907360 7.808607 0.000000 10.073152 2.868679 9.280106 2.975772 4.126852 5.141934 2.736197 6.518345 2.182800 7.680384 1.110413 8.997248 2.129901 11.430868 4.213851 11.913309 5.228015 5.299728 5.132920 2.478825 3.049625 6.670968 6.797893 2.572297 3.100448 4.354570 7.604762 7.907474 1.773321 0.000000 2.124706 13.707619 2.444266 12.567344 7.548065 6.467979 8.894406 5.087027 10.003665 4.033843 11.395900 2.579783 12.527844 1.104348 14.942835 2.188822 15.171221 6.809784 6.576680 9.109664 9.128094 4.994757 5.294313 9.972977 10.000462 7.481648 4.314417 4.436152 11.682321 11.504937 0.000000 2.057046 14.317123 3.756924 13.433810 8.213955 6.972852 9.456533 5.752107 10.691466 4.422570 11.996227 3.282695 13.240026 1.101837 15.630417 2.197675 15.860199 7.039426 7.087581 9.681418 9.486890 5.980612 5.912874 10.832157 10.665701 8.360297 4.682201 4.392681 12.130615 12.101344 1.810674 0.000000 14.317124 2.057041 13.433804 3.756916 8.213899 9.456562 6.972933 10.691413 5.752054 11.996177 4.422602 13.240001 3.282693 15.630477 1.101838 15.860478 2.197670 9.486891 9.681641 7.087942 7.039466 10.832069 10.665629 5.980549 5.912678 8.360285 12.101266 12.130546 4.392649 4.682368 15.753917 16.373661 0.000000 13.707649 2.124710 12.567371 2.444257 7.548030 8.894447 6.468048 10.003634 5.087001 11.395857 4.033888 12.527844 2.579792 14.942932 1.104348 15.171580 2.188812 9.128111 9.109884 6.576947 6.809827 9.972902 10.000450 4.994708 5.294180 7.481652 11.504834 11.682272 4.436147 4.314547 14.957421 15.753941 1.810676 0.000000 3.445906 14.865142 4.154788 13.803481 8.867390 7.915101 10.254382 6.471478 11.246352 5.582100 12.676106 4.213569 13.752113 2.170940 16.059851 1.105996 16.068592 8.061985 8.308931 10.693184 10.350218 6.562540 6.253196 11.314995 11.008011 8.895770 6.206339 5.638719 12.844078 12.969915 2.552132 2.540677 16.902684 16.174277 0.000000 2.724693 13.759925 4.031849 12.922901 7.899086 6.907499 9.202782 5.594410 10.241998 4.683489 11.602530 3.641633 12.741565 2.183983 15.001799 1.103734 14.992754 6.850639 7.409100 9.711371 9.142494 5.967546 5.262465 10.465539 9.954725 8.111385 5.447560 4.445533 11.645729 11.937876 3.106483 2.550774 15.793816 15.217658 1.790209 0.000000 2.795961 13.179508 2.884511 12.074053 7.256876 6.444960 8.675067 4.958375 9.576077 4.357264 11.033600 3.058790 12.054264 2.180772 14.339766 1.102812 14.320604 6.662258 6.961528 9.187229 8.820991 5.026362 4.617075 9.626381 9.296699 7.254034 5.162752 4.527677 11.231698 11.381943 2.512621 3.109722 15.205309 14.445920 1.788856 1.796070 0.000000 14.864789 3.445900 13.803012 4.154779 8.867017 10.254044 7.914962 11.245885 6.471273 12.675656 5.582061 13.751673 4.213556 16.059573 2.170905 16.068554 1.105995 10.349862 10.693040 8.309015 8.061884 11.314460 11.007535 6.562288 6.252858 8.895409 12.969437 12.843648 5.638668 6.206392 16.173881 16.902376 2.540652 2.552064 17.054252 16.007389 15.294895 0.000000 13.179088 2.795970 12.073502 2.884570 7.256416 8.674618 6.444741 9.575516 4.958130 11.033051 4.357206 12.053741 3.058808 14.339435 2.180768 14.320543 1.102809 8.820530 9.186946 6.961484 6.662101 9.625743 9.296161 5.026067 4.616714 7.253579 11.381341 11.231182 4.527620 5.162755 14.445462 15.204947 3.109718 2.512623 15.294878 14.281435 13.529385 1.788854 0.000000 13.759573 2.724745 12.922425 4.031930 7.898714 9.202425 6.907386 10.241522 5.594235 11.602074 4.683496 12.741119 3.641696 15.001525 2.183985 14.992704 1.103732 9.142112 9.711189 7.409232 6.850565 10.465003 9.954236 5.967338 5.262141 8.111031 11.937398 11.645289 4.445527 5.447661 15.217273 15.793521 2.550756 3.106480 16.007373 14.836851 14.281432 1.790214 1.796077 0.000000 1.8217756 0.0761221 0.0752797 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 8004 LenP2D= 25035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.06D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 195 195 195 195 196 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -825.226469901819 -825.373602393799 -0.147132491979 -825.488053053489 -0.114450659690 -824.747208523462 0.740844530027 -825.592709792953 -0.845501269491 -825.651059230741 -0.058349437788 -825.664392864483 -0.013333633742 -825.664683236872 -0.000290372388 -825.664694726853 -0.000011489981 -825.664836148093 -0.000141421240 -825.664836247883 -0.000000099791 -825.664836252973 -0.000000005090 -825.664836279297 -0.000000026324 -825.664836288336 -0.000000009039 -825.664836288568 -0.000000000232 -825.664836288566 0.000000000002 -825.664836289 16 8.223877158960e+02 -4.207640056496e+03 1.420350511586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51517951e-04 9.33371412e-01 4.28028276e-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 37 38 39 40 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000439047 0.020247184 0.006916996 -0.000437755 0.020251343 0.006907055 -0.000502789 -0.066572599 -0.021902771 0.000502528 -0.066585257 -0.021860620 0.000033489 0.011001312 0.018311195 0.004496802 0.000822470 -0.016091658 -0.004563194 0.000817061 -0.016069918 0.003902996 -0.001232490 -0.000070678 -0.003905899 -0.001233842 -0.000051955 0.005768236 0.003918956 0.003709997 -0.005758504 0.003914188 0.003724852 0.002888253 0.054042598 0.023362620 -0.002869721 0.054051173 0.023339373 -0.008016989 0.003446939 0.005599384 0.008033628 0.003463205 0.005568831 0.001506293 -0.004036837 -0.010114684 -0.001541687 -0.004048072 -0.010109301 0.000233852 -0.002978157 -0.000732345 -0.000141782 -0.002640835 0.003756558 0.000158666 -0.002641028 0.003755785 -0.000229528 -0.002981104 -0.000725514 0.000077795 0.001281684 0.002197642 0.001200472 0.001125315 0.003739961 -0.000070095 0.001281733 0.002196687 -0.001188335 0.001126677 0.003741082 0.000000191 -0.005220014 -0.001557067 0.000952468 -0.001992955 -0.001752041 -0.002102065 -0.006182400 -0.001429757 0.002103513 -0.006180643 -0.001434093 -0.000954377 -0.001995271 -0.001745330 -0.002814053 -0.000495472 -0.001831923 -0.004641268 -0.004443985 -0.003859265 0.004630474 -0.004440992 -0.003875017 0.002809705 -0.000493511 -0.001842835 -0.006133568 -0.000469800 -0.001456191 0.000342770 0.005421456 0.000651854 0.000306526 -0.002153950 0.000930210 0.006128321 -0.000461333 -0.001478471 -0.000297642 -0.002153452 0.000931365 -0.000346775 0.005420707 0.000649988 0.066585257 0.012861031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -825.679358964067 -825.679724642333 -0.000365678266 -825.679720247617 0.000004394716 -825.679726983032 -0.000006735415 -825.679698155034 0.000028827998 -825.679695884858 0.000002270176 -825.679698452192 -0.000002567335 -825.679698493517 -0.000000041324 -825.679698508475 -0.000000014959 -825.679698509432 -0.000000000957 -825.679698509435 -0.000000000003 -825.679698509446 -0.000000000010 -825.679698509 12 8.216720796459e+02 -4.170372249490e+03 1.402212696115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S 1.13243 0.85925 0.95337 0.89692 0.98547 1.19062 1.23188 0.16667 0.39696 0.45462 1.13243 0.85925 0.95337 0.89692 0.98596 1.19055 1.23146 0.16721 0.39684 0.45421 1.13253 0.85916 0.97596 0.85471 1.29191 1.04957 1.03615 0.44924 0.24028 0.35708 1.13253 0.85916 0.97596 0.85471 1.29137 1.04964 1.03662 0.44914 0.24033 0.35714 1.15935 0.83100 0.83272 0.76415 0.89373 0.98609 1.16568 0.07657 0.15003 0.42059 1.17434 0.81426 0.73108 0.61844 0.81665 0.91993 0.88754 0.02528 0.20677 0.15827 1.17434 0.81426 0.73108 0.61844 0.81647 0.91987 0.88777 0.02527 0.20675 0.15833 1.17428 0.81424 0.72374 0.62315 0.83946 0.92189 0.90309 0.05964 0.16886 0.16500 1.17428 0.81424 0.72374 0.62315 0.83946 0.92187 0.90312 0.05962 0.16887 0.16499 1.17423 0.81419 0.72523 0.65176 0.85625 0.92336 0.90830 0.07695 0.19504 0.17228 1.17423 0.81419 0.72523 0.65176 0.85627 0.92342 0.90822 0.07695 0.19507 0.17227 1.17469 0.81392 0.80783 0.25713 0.84991 0.82324 0.74657 0.04547 0.07996 0.14963 1.17469 0.81392 0.80783 0.25713 0.84959 0.82314 0.74698 0.04571 0.07990 0.14945 1.17445 0.81421 0.75082 0.60532 0.72637 0.95326 0.89331 0.08975 0.16607 0.08999 1.17445 0.81421 0.75082 0.60532 0.72687 0.95347 0.89260 0.09009 0.16614 0.08958 1.17423 0.81440 0.72811 0.67350 0.92904 0.93161 0.85717 0.22250 0.22265 0.11011 1.17423 0.81440 0.72811 0.67350 0.92912 0.93163 0.85709 0.22263 0.22268 0.10996 0.51617 0.27779 0.51240 0.31552 0.51240 0.31550 0.51617 0.27779 0.51033 0.27042 0.51127 0.25994 0.51033 0.27042 0.51127 0.25995 0.50559 0.25053 0.50547 0.26311 0.50875 0.24630 0.50875 0.24630 0.50548 0.26310 0.51032 0.25619 0.51613 0.26153 0.51613 0.26154 0.51032 0.25619 0.50710 0.27698 0.50871 0.26471 0.50840 0.24089 0.50710 0.27698 0.50840 0.24089 0.50871 0.26471 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 39 40 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.268196 -0.268199 -0.246599 -0.246603 -0.279919 -0.352571 -0.352593 -0.393350 -0.393332 -0.497602 -0.497618 0.251647 0.251652 -0.263549 -0.263540 -0.663345 -0.663343 0.206043 0.172084 0.172100 0.206041 0.219252 0.228781 0.219257 0.228775 0.243876 0.231419 0.244945 0.244947 0.231419 0.233497 0.222342 0.222340 0.233496 0.215923 0.226587 0.250712 0.215922 0.250711 0.226587 0.00000 4.26486886e-04 9.45672693e-01 5.26304974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0011 2.4037 1.3377 2.7508 -73.9138 -111.0343 -101.4160 0.0156 -0.0543 -2.8158 21.5409 -15.5796 -5.9613 0.0156 -0.0543 -2.8158 -0.3660 -22.9032 -23.1997 0.0373 42.2411 -47.7161 0.1462 -12.7026 -6.1955 -0.1217 -12898.7548 -381.8982 -614.0876 -2.5137 8.5248 -4.8635 -31.1759 14.9162 -27.6748 -3091.8462 -2808.1651 -168.4894 -104.8319 5.4712 -1.0843 0 -825.6796985 2.796E-9 9.148E-6 16.015127,-11.5830558,-4.4320712,0.0115685,-0.0403946,-2.0934822 C01 [X(C12H23N1O4)] 0.0004265 0.9456727 0.526305 @ 0.000028905 -0.000013827 -0.000010351 -0.000029311 -0.000013294 -0.000010669 -0.000003294 -0.000018905 -0.000003083 0.000003574 -0.000019323 -0.000001045 0.000000291 -0.000001213 -0.000004711 -0.000007134 0.000002711 -0.000002637 0.000007517 0.000002712 -0.000002380 0.000006838 -0.000009135 0.000013242 -0.000006147 -0.000008721 0.000013219 0.000009124 0.000004959 -0.000009749 -0.000009167 0.000002371 -0.000007297 -0.000024162 0.000039457 0.000005469 0.000021344 0.000040563 -0.000001286 -0.000022057 -0.000002687 0.000002024 0.000023745 -0.000004211 0.000004751 0.000001455 -0.000007197 0.000001279 -0.000000152 -0.000005763 0.000000681 0.000001483 0.000001975 -0.000000287 -0.000000630 0.000000660 -0.000000833 0.000000631 0.000000847 -0.000000931 -0.000001688 0.000001959 -0.000000148 -0.000003754 0.000004284 -0.000001212 -0.000000540 0.000000596 -0.000001226 0.000003417 0.000004443 -0.000001622 0.000000775 -0.000000014 -0.000001064 -0.000000194 0.000000822 0.000002643 0.000000671 0.000001030 0.000003385 -0.000001744 -0.000001202 0.000004521 0.000001778 -0.000000729 0.000004432 -0.000000544 0.000002485 0.000003781 0.000009458 0.000000241 0.000000860 -0.000000265 -0.000002417 0.000002530 0.000000251 -0.000003109 0.000002280 -0.000009104 0.000000896 0.000000074 0.000002016 0.000002052 -0.000001117 0.000001957 -0.000001017 -0.000000565 -0.000002108 -0.000001515 -0.000000631 -0.000002309 0.000002196 -0.000001963 0.000001864 -0.000001771 0.000000060 -0.000002792 -0.000001211 -0.000000427 222.1326999999999 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000263044 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30701.inp" -scrdir="/scratch/" chk=000263044-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 000263044 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000036 0.078615 0.027349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.314552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.8077444975 216 500 216 67 67 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 40 40 40 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 0 0 222.1326999999999 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.260458 0.000000 2.334562 11.402349 0.000000 11.402360 2.334562 10.159776 0.000000 6.164639 6.164571 5.291484 5.291410 0.000000 4.934185 7.409510 4.419131 6.696840 1.476419 0.000000 7.409518 4.934234 6.696883 4.419107 1.476421 2.492115 0.000000 3.716256 8.638692 2.950499 7.687766 2.483902 1.540350 3.838585 0.000000 8.638753 3.716199 7.687831 2.950469 2.483878 3.838563 1.540350 4.960433 0.000000 2.401427 9.943744 2.475960 9.126208 3.857500 2.554994 5.045217 1.543343 6.328784 0.000000 9.943820 2.401441 9.126318 2.475955 3.857530 5.045276 2.555063 6.328842 1.543348 7.594489 0.000000 1.399755 11.187115 1.253113 10.181109 5.029258 3.908366 6.349497 2.549110 7.506018 1.520024 8.866802 0.000000 11.187148 1.399754 10.181143 1.253114 5.029217 6.349496 3.908392 7.505993 2.549081 8.866738 1.520026 10.047960 0.000000 1.497245 13.574665 2.769181 12.590075 7.445728 6.303796 8.760051 4.964858 9.914508 3.795394 11.276557 2.463976 12.460050 0.000000 13.574597 1.497250 12.589978 2.769183 7.445601 8.759991 6.303816 9.914367 4.964774 11.276413 3.795410 12.459940 2.463980 14.846823 0.000000 2.490750 13.818488 3.348924 12.818338 7.822038 6.849171 9.190473 5.429581 10.209225 4.538092 11.620410 3.239609 12.724164 1.531218 15.035367 0.000000 13.818165 2.490767 12.817911 3.348962 7.821681 9.190146 6.849041 10.208786 5.429388 11.619983 4.538065 12.723757 3.239628 15.035123 1.531212 15.068137 0.000000 5.027183 7.453798 4.989564 7.070558 2.100519 1.109132 2.717813 2.180441 4.124058 2.797859 5.156431 4.251324 6.549422 6.471800 8.863356 6.964970 9.259008 0.000000 5.135245 7.677387 4.650457 6.972514 2.174657 1.122288 2.807058 2.182270 4.235500 2.768469 5.276350 4.133907 6.616811 6.507549 9.043816 7.272968 9.639654 1.786603 0.000000 7.677261 5.135514 6.972470 4.650468 2.174643 2.807095 1.122283 4.235492 2.182282 5.276238 2.768666 6.616721 4.134049 9.043699 6.507803 9.639801 7.273059 3.123234 2.656441 0.000000 7.453822 5.027209 7.070599 4.989563 2.100518 2.717758 1.109130 4.124076 2.180450 5.156372 2.797882 6.549427 4.251343 8.863438 6.471803 9.259354 6.964874 2.470265 3.123070 1.786610 0.000000 4.061434 8.807436 2.633982 7.586087 2.747303 2.184885 4.145875 1.107355 5.092829 2.170305 6.522507 2.703838 7.573971 5.108769 10.002916 5.605770 10.319007 3.100239 2.549286 4.442032 4.681581 0.000000 3.912865 8.620388 3.200160 7.689839 2.695517 2.166587 4.085045 1.105526 5.009405 2.188837 6.429557 2.873772 7.524164 5.058091 9.850368 5.205451 9.980156 2.517207 3.092669 4.727454 4.269065 1.775039 0.000000 8.807543 4.061356 7.586221 2.633882 2.747338 4.145924 2.184880 5.092891 1.107356 6.522500 2.170293 7.574053 2.703766 10.003103 5.108663 10.319509 5.605540 4.681626 4.442128 2.549223 3.100243 4.981619 5.208172 0.000000 8.620415 3.912717 7.689790 3.200163 2.695368 4.084880 2.166556 5.009266 1.105529 6.429401 2.188834 7.524101 2.873731 9.850502 5.057882 9.980594 5.205122 4.268889 4.727331 3.092657 2.517245 5.207967 4.812332 1.775048 0.000000 6.354747 6.354717 5.111304 5.111251 1.030358 2.086838 2.086832 2.666615 2.666622 4.123887 4.123954 5.089991 5.089981 7.522267 7.522177 7.902506 7.902167 2.975733 2.556152 2.556084 2.975732 2.494102 2.935518 2.494173 2.935398 0.000000 2.868582 10.073005 2.975835 9.279861 4.126702 2.736071 5.141719 2.182779 6.518140 1.110416 7.680255 2.129913 8.997068 4.213729 11.430678 5.227951 11.912846 3.049598 2.478534 5.132645 5.299501 2.572294 3.100438 6.670805 6.797605 4.354383 0.000000 2.444389 10.085200 3.298342 9.497998 4.222481 2.881549 5.269094 2.207220 6.603457 1.104088 7.779550 2.148684 9.114654 3.927166 11.460970 4.559329 11.766207 2.678732 3.209061 5.571499 5.144407 3.101752 2.527398 6.965660 6.630573 4.708880 1.773308 0.000000 10.085280 2.444361 9.498084 3.298351 4.222500 5.269134 2.881650 6.603498 2.207230 7.779550 1.104086 9.114708 2.148683 11.461117 3.927136 11.766617 4.559285 5.144448 5.571580 3.209335 2.678806 6.965650 6.630696 3.101745 2.527387 4.708929 7.907361 7.808607 0.000000 10.073153 2.868678 9.280106 2.975772 4.126852 5.141934 2.736198 6.518345 2.182800 7.680384 1.110413 8.997248 2.129901 11.430869 4.213850 11.913308 5.228014 5.299728 5.132920 2.478826 3.049626 6.670969 6.797893 2.572297 3.100449 4.354570 7.604762 7.907474 1.773321 0.000000 2.124706 13.707619 2.444266 12.567344 7.548066 6.467979 8.894406 5.087028 10.003665 4.033843 11.395901 2.579784 12.527845 1.104348 14.942835 2.188823 15.171222 6.809784 6.576680 9.109664 9.128094 4.994757 5.294313 9.972978 10.000463 7.481648 4.314417 4.436153 11.682322 11.504937 0.000000 2.057046 14.317122 3.756925 13.433811 8.213955 6.972852 9.456532 5.752107 10.691467 4.422570 11.996227 3.282695 13.240027 1.101837 15.630417 2.197676 15.860199 7.039427 7.087581 9.681418 9.486890 5.980611 5.912874 10.832158 10.665701 8.360297 4.682201 4.392682 12.130616 12.101344 1.810675 0.000000 14.317123 2.057041 13.433803 3.756916 8.213898 9.456562 6.972933 10.691412 5.752053 11.996176 4.422601 13.240001 3.282692 15.630477 1.101838 15.860477 2.197670 9.486891 9.681641 7.087941 7.039466 10.832068 10.665628 5.980548 5.912677 8.360285 12.101266 12.130545 4.392648 4.682367 15.753917 16.373660 0.000000 13.707649 2.124711 12.567371 2.444257 7.548030 8.894448 6.468049 10.003634 5.087001 11.395857 4.033888 12.527844 2.579792 14.942933 1.104349 15.171580 2.188812 9.128111 9.109884 6.576948 6.809828 9.972903 10.000450 4.994709 5.294181 7.481652 11.504834 11.682272 4.436147 4.314547 14.957422 15.753942 1.810676 0.000000 3.445906 14.865142 4.154789 13.803482 8.867390 7.915101 10.254382 6.471479 11.246353 5.582100 12.676107 4.213569 13.752114 2.170940 16.059852 1.105996 16.068593 8.061986 8.308932 10.693185 10.350218 6.562540 6.253197 11.314996 11.008011 8.895771 6.206339 5.638720 12.844079 12.969916 2.552133 2.540677 16.902684 16.174278 0.000000 2.724692 13.759924 4.031849 12.922901 7.899086 6.907499 9.202781 5.594409 10.241998 4.683489 11.602530 3.641632 12.741566 2.183983 15.001799 1.103733 14.992754 6.850639 7.409100 9.711371 9.142494 5.967545 5.262465 10.465539 9.954725 8.111385 5.447559 4.445533 11.645729 11.937876 3.106483 2.550774 15.793815 15.217658 1.790209 0.000000 2.795961 13.179507 2.884511 12.074053 7.256876 6.444960 8.675066 4.958375 9.576077 4.357263 11.033600 3.058790 12.054265 2.180772 14.339766 1.102812 14.320604 6.662258 6.961528 9.187229 8.820990 5.026361 4.617075 9.626381 9.296699 7.254034 5.162751 4.527676 11.231698 11.381943 2.512621 3.109722 15.205309 14.445920 1.788856 1.796070 0.000000 14.864789 3.445900 13.803011 4.154779 8.867017 10.254044 7.914962 11.245885 6.471273 12.675655 5.582061 13.751672 4.213555 16.059573 2.170904 16.068554 1.105994 10.349862 10.693040 8.309015 8.061884 11.314460 11.007535 6.562288 6.252857 8.895408 12.969437 12.843648 5.638668 6.206391 16.173881 16.902376 2.540652 2.552064 17.054252 16.007389 15.294894 0.000000 13.179088 2.795971 12.073501 2.884570 7.256416 8.674618 6.444741 9.575515 4.958129 11.033050 4.357206 12.053740 3.058808 14.339435 2.180768 14.320542 1.102810 8.820530 9.186946 6.961484 6.662101 9.625743 9.296161 5.026067 4.616714 7.253579 11.381341 11.231182 4.527620 5.162755 14.445462 15.204947 3.109718 2.512623 15.294878 14.281435 13.529385 1.788854 0.000000 13.759573 2.724746 12.922425 4.031931 7.898714 9.202425 6.907386 10.241522 5.594235 11.602074 4.683496 12.741119 3.641697 15.001526 2.183985 14.992704 1.103732 9.142113 9.711190 7.409233 6.850566 10.465004 9.954236 5.967338 5.262141 8.111031 11.937398 11.645289 4.445527 5.447661 15.217273 15.793522 2.550756 3.106481 16.007374 14.836851 14.281432 1.790213 1.796077 0.000000 C12H23NO4 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 0 0 222.1326999999999 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s1;s2;s14;s15;s6;s6;s7;s7;s8;s8;s9;s9;s5;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8217756 0.0761221 0.0752797 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= 11026 NPrTT= 55041 LenC2= 8004 LenP2D= 25035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.06D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 195 195 195 195 195 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -825.234726777297 -825.370349929114 -0.135623151816 -825.428348230730 -0.057998301617 -824.898400132027 0.529948098703 -825.642509444279 -0.744109312251 -825.677407421215 -0.034897976936 -825.679567466364 -0.002160045149 -825.679636685539 -0.000069219175 -825.679651993310 -0.000015307771 -825.679695446573 -0.000043453264 -825.679695525814 -0.000000079240 -825.679695559771 -0.000000033958 -825.679695596822 -0.000000037051 -825.679695615458 -0.000000018636 -825.679695615682 -0.000000000224 -825.679695615709 -0.000000000027 -825.679695615721 -0.000000000012 -825.679695616 17 8.216721361653e+02 -4.170372341261e+03 1.402212764983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755608. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 1.63D+02 3.90D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 5.09D+01 1.97D+00. 120 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 1.08D-01 3.13D-02. 120 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 3.21D-05 4.87D-04. 52 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.61D-09 2.92D-06. 3 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 8.97D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 535 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.921 -0.002 127.075 0.000 6.978 124.874 253.456 -0.005 213.658 0.001 38.073 241.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1878.200S Wed Mar 7 00:19:03 2018 -18.80119 -18.80119 -18.75689 -18.75689 -13.97628 -10.02522 -10.02522 -9.95419 -9.95419 -9.91859 -9.91858 -9.91254 -9.91254 -9.89525 -9.89524 -9.89276 -9.89276 -1.00151 -1.00151 -0.92505 -0.92505 -0.82004 -0.73115 -0.72088 -0.69815 -0.69049 -0.64808 -0.61423 -0.58379 -0.57075 -0.54074 -0.53094 -0.49095 -0.49026 -0.45152 -0.45035 -0.43946 -0.42887 -0.42023 -0.41799 -0.41067 -0.40425 -0.39254 -0.39137 -0.38316 -0.37563 -0.36806 -0.35821 -0.35190 -0.34786 -0.33684 -0.33295 -0.32769 -0.32485 -0.31838 -0.31016 -0.30824 -0.29756 -0.29471 -0.28929 -0.28810 -0.28390 -0.25311 -0.25311 -0.22496 -0.22461 -0.16572 -0.04212 -0.04207 0.05225 0.05591 0.07040 0.08455 0.08716 0.09706 0.09752 0.10272 0.10531 0.11260 0.11903 0.12453 0.13525 0.13598 0.14553 0.15389 0.15754 0.15765 0.15895 0.16856 0.16925 0.17158 0.17171 0.17554 0.18849 0.18985 0.19399 0.19583 0.19862 0.20520 0.20673 0.20809 0.21563 0.22897 0.23163 0.24636 0.25268 0.25363 0.26254 0.26499 0.26544 0.26659 0.27216 0.27278 0.28738 0.29033 0.29506 0.29907 0.30720 0.30811 0.31429 0.31737 0.34552 0.34638 0.35651 0.35951 0.36872 0.38690 0.39421 0.40359 0.41435 0.42928 0.44004 0.44112 0.45497 0.46353 0.48069 0.48071 0.48931 0.49180 0.50399 0.52803 0.53918 0.54093 0.59490 0.61069 0.66402 0.67567 0.71152 0.73451 0.75046 0.77667 0.78910 0.80863 0.80908 0.81064 0.81333 0.83464 0.84473 0.86822 0.86829 0.87452 0.89718 0.90554 0.91116 0.93544 0.95553 0.96264 0.98073 0.98295 0.99613 1.01308 1.01419 1.02762 1.03199 1.05643 1.07615 1.07822 1.08278 1.08566 1.10038 1.10224 1.11589 1.11596 1.15685 1.16190 1.18653 1.19839 1.21229 1.23097 1.24989 1.26163 1.29447 1.40148 1.43805 1.58129 1.66261 1.66332 1.72373 1.73202 22.39011 22.41416 22.48739 22.48763 22.52993 22.55959 22.61346 22.61361 22.61832 22.63869 22.66436 22.67062 31.52653 41.50777 41.50792 41.54664 41.54873 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 39 40 O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.268209 -0.268210 -0.246640 -0.246645 -0.279875 -0.352638 -0.352662 -0.393361 -0.393343 -0.497624 -0.497638 0.251750 0.251757 -0.263540 -0.263540 -0.663374 -0.663369 0.206060 0.172099 0.172115 0.206058 0.219257 0.228791 0.219262 0.228784 0.243864 0.231426 0.244948 0.244949 0.231426 0.233495 0.222337 0.222336 0.233496 0.215926 0.226596 0.250708 0.215925 0.250706 0.226596 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 O O O O N C C C C C C C C C C C C -0.268209 -0.268210 -0.246640 -0.246645 -0.036010 0.025520 0.025511 0.054687 0.054704 -0.021250 -0.021263 0.251750 0.251757 0.192292 0.192292 0.029856 0.029859 0.00000 6.06275279e-05 -7.22990518e-01 -8.05291184e-01 2.12921258e+02 -2.14317898e-03 1.27074613e+02 4.65663885e-04 6.97781262e+00 1.24873609e+02 -15.6923 -9.3943 -2.0086 -1.3550 -0.0013 -0.0012 0.0011 10.0076 22.8533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.3565 9.2823 22.8511 23.6291 39.0654 56.8088 62.4329 71.7762 74.8402 97.8659 110.6076 123.5568 142.9993 151.2813 157.9324 176.0263 208.7902 222.7952 274.9707 303.1193 305.1947 327.8607 377.9572 423.4699 427.6055 467.9797 489.4969 579.6298 590.4753 653.2400 663.6600 682.8581 753.1993 756.4656 783.1779 786.5211 814.2388 814.8701 857.4150 870.0912 892.9800 895.9352 1001.9424 1010.6555 1024.4054 1029.5327 1063.3235 1071.6555 1074.0367 1088.0184 1094.8630 1095.8054 1098.1759 1116.7359 1148.9565 1153.9566 1155.0599 1156.5266 1159.6095 1202.0865 1240.6813 1267.8319 1271.6968 1274.5495 1278.1195 1278.4493 1279.8065 1285.6765 1326.9671 1346.6237 1354.6702 1359.9643 1368.0426 1388.3466 1388.3729 1398.2460 1444.6465 1444.9097 1455.6036 1455.9428 1456.0193 1462.6631 1462.6706 1472.8530 1476.8276 1484.3377 1484.3757 1488.9394 1498.4023 1640.3914 1640.8958 2827.4556 2836.3460 2975.4720 2975.5668 2985.8153 2987.6867 2992.0325 2992.0512 2999.7180 3000.2464 3027.6200 3027.6511 3049.8378 3049.9573 3073.4616 3073.7229 3087.1308 3087.1617 3092.1797 3092.1832 3118.1731 3118.1885 3425.3876 4.2266 4.1484 3.5711 3.6754 2.9384 2.8937 3.7309 3.2309 2.7371 1.9721 3.1676 3.6093 2.2613 2.4022 6.7345 2.5510 1.2502 1.3617 2.3299 4.9874 2.5680 3.7525 3.7852 3.4841 3.1396 3.1205 3.3744 3.3184 3.2462 2.1561 3.9564 1.7501 1.1577 1.1771 2.2053 2.0610 1.6039 1.6706 1.3571 1.4058 3.5221 3.6687 3.0005 2.8450 3.3249 3.6027 2.2664 2.0527 2.2661 2.8356 2.4906 2.1638 2.1265 1.8767 2.5455 2.3683 2.2281 1.7919 1.5924 1.4398 1.2877 1.2359 1.2106 1.3030 1.1088 1.1221 1.1041 1.1911 1.3694 1.3672 1.2957 1.4719 1.6472 1.2337 1.2336 1.5158 1.0858 1.0861 1.1853 1.0925 1.1188 1.0434 1.0433 1.0763 1.0796 1.0512 1.0513 1.0958 1.0851 9.0261 9.0507 1.0715 1.0713 1.0656 1.0657 1.0847 1.0830 1.0360 1.0360 1.0624 1.0625 1.0594 1.0594 1.0959 1.0958 1.1003 1.1003 1.0974 1.0974 1.1033 1.1033 1.1058 1.1058 1.0741 0.0002 0.0002 0.0011 0.0012 0.0026 0.0055 0.0086 0.0098 0.0090 0.0111 0.0228 0.0325 0.0272 0.0324 0.0990 0.0466 0.0321 0.0398 0.1038 0.2700 0.1409 0.2377 0.3186 0.3681 0.3382 0.4027 0.4764 0.6569 0.6668 0.5421 1.0267 0.4808 0.3870 0.3969 0.7970 0.7512 0.6265 0.6536 0.5878 0.6271 1.6548 1.7351 1.7747 1.7122 2.0558 2.2499 1.5098 1.3890 1.5402 1.9777 1.7591 1.5309 1.5110 1.3789 1.9798 1.8581 1.7514 1.4122 1.2616 1.2258 1.1678 1.1705 1.1535 1.2471 1.0672 1.0805 1.0655 1.1600 1.4207 1.4608 1.4009 1.6040 1.8164 1.4011 1.4009 1.7460 1.3351 1.3360 1.4797 1.3645 1.3975 1.3152 1.3151 1.3757 1.3872 1.3646 1.3647 1.4313 1.4354 14.3101 14.3581 5.0471 5.0777 5.5586 5.5592 5.6975 5.6956 5.4645 5.4646 5.6326 5.6351 5.7215 5.7217 6.0059 6.0055 6.1239 6.1246 6.1621 6.1622 6.2154 6.2155 6.3350 6.3350 7.4254 0.0895 0.7713 0.8521 0.5082 0.5291 2.4971 0.0312 0.8702 0.7886 0.8542 4.2723 0.0974 3.8429 2.9209 1.3399 6.5037 3.7691 0.4098 0.2962 18.7763 5.0794 12.7127 17.0619 0.4094 6.8561 0.3729 1.7319 4.2198 7.7196 38.2531 0.3211 75.8709 1.6429 22.8946 1.9590 10.3569 4.9242 2.0170 1.1047 1.3656 2.6754 34.7837 4.7130 57.0926 17.6139 112.9062 3.9446 2.0068 87.9463 1.9103 7.6759 54.7123 25.6229 208.8751 33.3932 11.7776 73.2874 21.1499 267.9020 7.1547 79.1939 29.8214 0.5957 2.9993 4.4446 1.9025 8.5823 4.7513 133.3075 2.5981 8.9428 2.2932 4.2190 2.1420 43.5027 0.8129 2.2500 34.5522 48.1101 16.8718 0.4375 10.0649 20.1206 0.6467 15.6760 14.6919 11.3264 7.3180 5.8209 8.2150 290.9367 56.0944 195.1467 8.7689 13.2991 0.0302 36.8643 12.1512 28.1821 3.9798 61.7075 46.3534 21.2168 0.0014 9.3672 1.4543 78.9797 54.4485 21.7124 0.8955 0.7269 19.4610 49.9192 0.8651 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.06 0.10 0.01 0.06 -0.10 -0.04 0.21 -0.08 -0.04 -0.21 0.08 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.02 0.03 0.01 -0.02 -0.03 -0.01 -0.01 0.02 0.06 -0.01 -0.02 -0.06 -0.02 0.07 0.02 -0.02 -0.07 -0.02 0.01 -0.02 0.06 0.01 0.03 -0.06 0.07 -0.12 -0.16 0.07 0.12 0.16 0.01 -0.01 0.02 0.00 0.02 0.04 0.00 -0.02 -0.04 0.01 0.01 -0.02 -0.04 0.06 0.01 -0.01 0.01 -0.02 -0.04 -0.06 -0.01 -0.01 -0.01 0.02 -0.03 0.00 0.00 0.01 0.05 0.12 0.00 -0.04 0.07 0.00 0.04 -0.07 0.01 -0.05 -0.12 -0.05 0.15 0.06 0.01 -0.11 0.21 0.01 0.11 -0.21 -0.05 -0.15 -0.06 0.06 -0.10 -0.18 0.11 -0.29 -0.16 0.06 -0.03 -0.30 0.07 0.10 0.18 0.06 0.03 0.30 0.12 0.29 0.16 0.04 -0.06 0.08 -0.04 -0.06 0.08 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