Gaussian 09 GINC-KIMIK2070 CBGUSER 000227287 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:18,17,13,16,14,15,10,11,12,8,6,7,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s1s3s6;s8;s8;s4s5;s1;s10;s11;s14s15;s12;s13;s6;s5;s10;s11;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13910.inp" -scrdir="/scratch/" chk=000227287.chk nprocshared=4 mem=3800MB #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 000227287 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 8 8 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 9 13 7 9 12 6 12 20 7 9 19 8 10 11 14 21 15 22 17 18 23 24 16 25 16 26 27 28 29 30 31 32 33 1.363 1.4316 1.2305 1.2267 1.2283 1.4415 1.3863 1.0165 1.5201 1.5175 1.0917 1.4895 1.3776 1.3774 1.3949 1.0841 1.3948 1.0858 1.5053 1.5138 1.0956 1.0957 1.3948 1.0861 1.3949 1.086 1.0861 1.0935 1.0934 1.0937 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 12 5 5 5 7 7 9 2 2 6 7 7 10 1 1 3 8 8 14 8 8 15 4 4 5 1 1 1 18 18 23 10 10 16 11 11 16 14 14 15 12 12 12 28 28 29 13 13 13 31 31 32 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 12 20 20 7 9 19 9 19 19 6 8 8 10 11 11 3 6 6 14 21 21 15 22 22 5 17 17 18 23 24 23 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 115.7772 123.2943 117.9476 118.7481 106.3889 111.4194 106.0386 113.2062 113.0339 106.5909 121.6286 118.8483 119.515 118.7324 118.7207 122.5469 125.0681 112.0935 122.7668 118.7259 123.3826 117.841 118.7321 122.1025 119.1644 125.7745 121.8442 112.3725 109.0099 109.4564 109.4474 109.7467 109.749 109.4169 119.9965 120.0311 119.9699 119.9916 120.0153 119.9931 120.0071 119.9999 119.9929 109.7092 109.512 110.1846 109.2145 108.7047 109.4961 110.9685 110.5882 110.5958 108.8554 108.8552 106.8637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 12 12 12 20 20 20 6 6 20 20 5 5 9 9 19 19 5 5 7 7 19 19 2 2 6 6 7 7 11 11 7 7 10 10 8 8 21 21 8 8 22 22 4 4 4 5 5 5 1 1 1 23 23 23 24 24 24 10 10 25 25 11 11 26 26 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 9 13 13 13 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 3 6 18 23 24 7 9 19 7 9 19 4 17 4 17 2 8 2 8 2 8 1 3 1 3 1 3 10 11 10 11 14 21 14 21 15 22 15 22 16 25 16 25 16 26 16 26 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 27 15 27 14 27 14 27 -0.0018 -176.9867 -179.9977 -59.9514 59.9586 88.664 -147.5167 -31.9275 -90.1725 33.6468 149.236 0.0001 178.9339 178.8278 -2.2384 64.8174 -114.1329 -57.8839 123.1658 -179.2075 1.8423 -7.6461 175.2886 112.2186 -64.8467 -122.8952 60.0395 151.0207 -28.9647 -29.9997 150.0148 -179.9861 -2.6298 -0.0013 177.3551 179.9894 -0.3679 0.0045 179.6472 -0.004 179.418 -177.5077 1.9143 -0.0025 179.9389 -179.6558 0.2856 -10.5958 109.2605 -130.2412 170.4225 -69.7212 50.7771 -179.9895 -59.0809 59.0969 60.1435 -178.9479 -60.7701 -60.1322 60.7765 178.9543 0.006 179.8822 -179.4164 0.4598 -0.0027 -179.8789 -179.9441 0.1797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8533 LenP2D= 27582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.05D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00395 0.00580 0.00628 0.00898 0.00961 0.01248 0.01629 0.01840 0.02020 0.02120 0.02152 0.02158 0.02161 0.02196 0.02255 0.02261 0.02319 0.02344 0.03404 0.03552 0.04422 0.04964 0.05497 0.05554 0.05683 0.05836 0.06151 0.06987 0.07355 0.07574 0.11161 0.13560 0.15065 0.15584 0.15976 0.15998 0.16000 0.16002 0.16003 0.16006 0.16015 0.16091 0.16175 0.16270 0.18026 0.21416 0.21936 0.21995 0.22129 0.22322 0.22813 0.23440 0.24351 0.24954 0.25158 0.25452 0.25715 0.26019 0.28608 0.31050 0.31884 0.32572 0.33896 0.34166 0.34223 0.34244 0.34342 0.34405 0.34418 0.34509 0.34640 0.34996 0.35270 0.35271 0.35303 0.35426 0.35523 0.36211 0.39866 0.40628 0.42572 0.44106 0.45211 0.46503 0.46638 0.48323 0.49416 0.50706 0.51378 0.88153 0.90449 0.92834 RFO step: Lambda=-9.65159983D-08. 1 2 3 0.00160558 0.00000175 0.00000000 0.00000218 0.00000186 0.00000186 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 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 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 2.60705 2.83583 2.39588 2.36404 2.40334 2.74569 2.60819 1.93967 2.94627 2.93886 2.08931 2.81210 2.68959 2.69262 2.66576 2.06734 2.65747 2.06902 2.87785 2.87951 2.08705 2.08815 2.67246 2.06906 2.67819 2.06963 2.07078 2.08450 2.08674 2.08468 2.08872 2.08490 2.08460 2.02167 2.11179 2.01449 2.14891 1.87720 1.97249 1.93145 1.94042 1.92009 1.82252 2.05819 2.12839 2.09626 2.14632 2.05260 2.08410 2.17237 1.94525 2.16517 2.09258 2.10794 2.08230 2.10171 2.06466 2.11681 2.11593 2.14444 2.02281 1.86112 1.87967 1.88551 1.96954 1.97008 1.89390 2.10029 2.08781 2.09508 2.09282 2.09515 2.09522 2.09487 2.09406 2.09425 1.90370 1.90459 1.97709 1.87184 1.90357 1.90017 1.91374 1.93795 1.93447 1.89140 1.89088 1.89422 -0.07615 3.09501 -3.10913 -0.99068 1.05178 3.09205 -1.04268 0.99425 -0.18103 1.96742 -2.27883 -0.02368 3.11569 -3.02340 0.11597 0.22074 -2.89351 -1.94727 1.22167 2.32572 -0.78853 -0.61008 2.56093 1.50292 -1.60925 -2.71041 0.46060 -3.07492 0.04705 0.03820 -3.12302 3.11892 -0.05164 -0.00271 3.10991 -3.11974 0.01816 0.00295 3.14085 -0.00071 3.13810 -3.11376 0.02505 0.00024 3.14012 -3.13755 0.00232 -0.91702 1.12276 -3.04058 2.22683 -2.01657 0.10327 -3.14047 -1.05087 1.05595 1.08246 -3.11113 -1.00431 -1.07277 1.01683 3.12365 0.00393 -3.13812 -3.13487 0.00627 -0.00369 3.13836 3.13963 -0.00152 0.00005 -0.00005 -0.00009 -0.00004 -0.00003 0.00002 0.00002 -0.00002 0.00006 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 -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 -0.00001 -0.00001 0.00000 -0.00001 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 0.00014 -0.00021 -0.00001 0.00001 0.00001 0.00012 0.00003 0.00005 0.00005 -0.00030 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00004 -0.00010 -0.00005 -0.00005 0.00013 -0.00004 0.00012 0.00006 0.00007 -0.00013 -0.00004 0.00006 -0.00002 -0.00008 -0.00003 0.00010 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00006 0.00008 0.00007 -0.00005 -0.00007 -0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 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0.00009 -0.00021 -0.00015 -0.00014 0.00017 0.00003 0.00001 -0.00004 -0.00009 -0.00001 0.00010 0.00000 -0.00013 0.00013 -0.00005 0.00010 -0.00005 -0.00005 0.00015 -0.00010 0.00011 -0.00005 -0.00006 0.00000 0.00017 -0.00007 0.00000 -0.00010 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00006 0.00000 -0.00005 0.00005 -0.00002 0.00008 0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00006 -0.00001 0.00021 0.00252 0.00262 0.00268 -0.00102 -0.00100 -0.00086 -0.00091 -0.00088 -0.00075 0.00046 0.00044 0.00035 0.00033 0.00136 0.00125 0.00120 0.00109 0.00116 0.00105 0.00055 0.00078 0.00079 0.00101 0.00065 0.00087 -0.00139 -0.00111 -0.00127 -0.00100 0.00018 0.00009 -0.00010 -0.00019 -0.00014 -0.00012 0.00013 0.00015 0.00001 0.00005 0.00010 0.00014 -0.00006 -0.00003 -0.00008 -0.00005 -0.00058 -0.00055 -0.00048 -0.00056 -0.00053 -0.00045 0.00030 0.00032 0.00024 0.00008 0.00011 0.00003 0.00015 0.00017 0.00010 0.00006 -0.00001 0.00002 -0.00006 -0.00004 0.00004 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-0.00112 -0.00134 -0.00096 0.00034 0.00039 -0.00004 0.00001 -0.00025 -0.00022 0.00011 0.00014 -0.00004 0.00001 -0.00009 -0.00004 -0.00010 -0.00008 -0.00013 -0.00012 -0.00094 -0.00091 -0.00082 -0.00106 -0.00103 -0.00094 0.00037 0.00038 0.00032 0.00005 0.00006 0.00000 0.00030 0.00031 0.00025 0.00005 -0.00003 0.00000 -0.00008 0.00002 0.00009 0.00000 0.00008 2.60734 2.83542 2.39573 2.36399 2.40330 2.74593 2.60826 1.93966 2.94657 2.93858 2.08924 2.81215 2.68956 2.69255 2.66580 2.06736 2.65751 2.06903 2.87788 2.87956 2.08706 2.08820 2.67247 2.06906 2.67820 2.06963 2.07078 2.08451 2.08675 2.08469 2.08871 2.08492 2.08462 2.02166 2.11182 2.01441 2.14897 1.87732 1.97253 1.93118 1.94040 1.91991 1.82282 2.05828 2.12847 2.09610 2.14620 2.05264 2.08418 2.17228 1.94509 2.16539 2.09254 2.10807 2.08222 2.10167 2.06478 2.11673 2.11604 2.14441 2.02273 1.86118 1.87992 1.88550 1.96949 1.96991 1.89384 2.10028 2.08781 2.09510 2.09282 2.09514 2.09522 2.09487 2.09407 2.09424 1.90365 1.90461 1.97706 1.87188 1.90352 1.90025 1.91374 1.93795 1.93449 1.89141 1.89091 1.89417 -0.07651 3.09501 -3.10592 -0.98736 1.05516 3.09145 -1.04319 0.99396 -0.18155 1.96699 -2.27905 -0.02336 3.11612 -3.02316 0.11633 0.22193 -2.89246 -1.94620 1.22259 2.32656 -0.78784 -0.61126 2.56012 1.50191 -1.60989 -2.71147 0.45991 -3.07641 0.04593 0.03686 -3.12398 3.11926 -0.05125 -0.00275 3.10992 -3.12000 0.01794 0.00306 3.14099 -0.00074 3.13812 -3.11385 0.02501 0.00015 3.14003 -3.13768 0.00221 -0.91796 1.12185 -3.04140 2.22578 -2.01760 0.10234 -3.14010 -1.05049 1.05627 1.08251 -3.11107 -1.00431 -1.07247 1.01714 3.12390 0.00398 -3.13815 -3.13487 0.00619 -0.00367 3.13845 3.13963 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.006454 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.550058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 6 6 6 7 8 8 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 9 13 7 9 12 6 12 20 7 9 19 8 10 11 14 21 15 22 17 18 23 24 16 25 16 26 27 28 29 30 31 32 33 1.3796 1.5007 1.2678 1.251 1.2718 1.453 1.3802 1.0264 1.5591 1.5552 1.1056 1.4881 1.4233 1.4249 1.4107 1.094 1.4063 1.0949 1.5229 1.5238 1.1044 1.105 1.4142 1.0949 1.4172 1.0952 1.0958 1.1031 1.1043 1.1032 1.1053 1.1033 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 12 5 5 5 7 7 9 2 2 6 7 7 10 1 1 3 8 8 14 8 8 15 4 4 5 1 1 1 18 18 23 10 10 16 11 11 16 14 14 15 12 12 12 28 28 29 13 13 13 31 31 32 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 12 20 20 7 9 19 9 19 19 6 8 8 10 11 11 3 6 6 14 21 21 15 22 22 5 17 17 18 23 24 23 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 115.8331 120.9965 115.4216 123.1235 107.5556 113.0152 110.664 111.1776 110.0129 104.4228 117.9258 121.9479 120.107 122.9753 117.6053 119.4099 124.4674 111.4545 124.055 119.8961 120.7763 119.307 120.4192 118.2962 121.2843 121.2339 122.8673 115.8987 106.6344 107.6971 108.0318 112.8464 112.8771 108.5124 120.3376 119.6227 120.0395 119.9095 120.0433 120.0471 120.0271 119.981 119.9919 109.074 109.1252 113.2792 107.2488 109.0665 108.8715 109.6495 111.0366 110.8372 108.369 108.3393 108.5309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 9 12 12 12 20 20 20 6 6 20 20 5 5 9 9 19 19 5 5 7 7 19 19 2 2 6 6 7 7 11 11 7 7 10 10 8 8 21 21 8 8 22 22 4 4 4 5 5 5 1 1 1 23 23 23 24 24 24 10 10 25 25 11 11 26 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 9 9 13 13 13 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 3 6 18 23 24 7 9 19 7 9 19 4 17 4 17 2 8 2 8 2 8 1 3 1 3 1 3 10 11 10 11 14 21 14 21 15 22 15 22 16 25 16 25 16 26 16 26 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 27 15 27 14 27 14 -4.3629 177.3311 -178.1399 -56.762 60.2624 177.1613 -59.7412 56.9661 -10.3725 112.7251 -130.5676 -1.3567 178.5159 -173.2283 6.6443 12.6474 -165.7857 -111.5706 69.9963 133.2539 -45.1792 -34.9551 146.7306 86.111 -92.2033 -155.295 26.3907 -176.1797 2.6957 2.1887 -178.9359 178.7008 -2.959 -0.1553 178.185 -178.7482 1.0405 0.1689 179.9575 -0.0405 179.8001 -178.4051 1.4354 0.014 179.9154 -179.7683 0.1332 -52.5416 64.3293 -174.2125 127.5881 -115.5411 5.9172 -179.9358 -60.2106 60.5012 62.0205 -178.2544 -57.5425 -61.4651 58.2601 178.9719 0.2249 -179.8009 -179.615 0.3592 -0.2112 179.8146 179.8874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:18,17,13,16,14,15,10,11,12,8,6,7,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s1s3s6;s8;s8;s4s5;s1;s10;s11;s14s15;s12;s13;s6;s5;s10;s11;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.595044 0.000000 2.298604 3.580195 0.000000 4.711244 4.358451 5.163860 0.000000 2.563595 2.897083 3.599387 2.328369 0.000000 2.390834 2.405603 2.412942 2.903082 1.441451 0.000000 3.434142 1.230530 3.085654 3.477755 2.371734 1.520138 0.000000 4.793449 2.345507 3.962697 3.681613 3.483847 2.600055 1.489476 0.000000 1.362953 3.020835 1.226682 4.263912 2.445000 1.517450 2.536015 3.706248 0.000000 5.180844 3.526485 3.916599 3.883131 4.063927 2.975708 2.467585 1.377571 3.922738 0.000000 5.901099 2.806828 5.227651 4.369983 4.395058 3.793292 2.467324 1.377438 4.934160 2.415932 0.000000 3.852239 3.855557 4.782315 1.228294 1.386273 2.488647 3.211649 3.891675 3.701160 4.363320 4.616835 0.000000 1.431586 4.653549 2.705369 6.109161 3.991156 3.713932 4.637094 5.965861 2.367301 6.272789 7.080040 5.256218 0.000000 6.571580 4.694664 5.196085 4.724212 5.337195 4.346595 3.746602 2.385470 5.300913 1.394881 2.789717 5.425365 7.642814 0.000000 7.153156 4.181129 6.244080 5.131854 5.593428 4.942389 3.746425 2.385405 6.087534 2.789769 1.394850 5.631234 8.318176 2.416051 0.000000 7.439580 4.956006 6.230770 5.286348 5.989136 5.165064 4.243766 2.754291 6.239669 2.415883 2.415915 5.980742 8.563469 1.394789 1.394927 0.000000 4.523687 4.808943 5.945462 2.392827 2.403366 3.782616 4.448835 5.238903 4.767872 5.835436 5.780490 1.505284 5.818258 6.862431 6.815714 7.300146 0.000000 2.398509 5.570545 4.194915 6.787037 4.634703 4.775924 5.706609 7.125702 3.661319 7.558225 8.147428 5.774274 1.513802 8.947142 9.450148 9.805033 5.958766 0.000000 3.099788 3.306620 2.701132 2.564516 2.034481 1.091694 2.191182 2.697136 2.107245 2.576569 3.984613 2.578779 4.335882 3.850524 4.905632 4.851658 4.016883 5.450514 0.000000 2.213350 3.046872 3.826568 3.207467 1.016464 2.117625 2.906582 4.215356 2.607814 4.923757 5.034856 2.076148 3.545281 6.232486 6.320595 6.833423 2.499182 3.929789 2.907249 0.000000 4.684613 3.861138 3.231889 3.915939 3.924938 2.695904 2.720233 2.171697 3.375621 1.084059 3.411625 4.337371 5.681830 2.129148 3.872708 3.382870 5.840013 7.022087 2.070953 4.778898 0.000000 5.996767 2.580648 5.641929 4.700673 4.479032 4.117356 2.698038 2.160048 5.220093 3.405362 1.085760 4.736817 7.165254 3.875384 2.144886 3.394161 5.690152 8.094791 4.537797 4.943050 4.321969 0.000000 2.072375 5.366584 2.680060 6.377052 4.492849 4.066646 5.144904 6.335061 2.648066 6.409159 7.556582 5.661681 1.095629 7.729393 8.704525 8.779946 6.319475 2.147728 4.440840 4.224350 5.663461 7.779838 0.000000 2.072304 4.468802 2.680034 6.689306 4.513564 4.033912 4.638685 5.937779 2.648005 6.314172 6.973280 5.863905 1.095684 7.655449 8.207568 8.506005 6.507126 2.147798 4.751834 4.080064 5.800014 7.013063 1.788600 0.000000 7.117520 5.635209 5.573350 5.277245 6.025259 4.987257 4.619975 3.373134 5.811277 2.154474 3.875800 6.071862 8.114226 1.086114 3.400066 2.153741 7.530605 9.465052 4.318738 6.952964 2.445000 4.961466 8.060648 8.165397 0.000000 8.052889 4.863954 7.239323 5.909483 6.422162 5.890560 4.619502 3.372894 7.050211 3.875817 2.154225 6.391311 9.220812 3.400157 1.086049 2.154058 7.448843 10.297815 5.920922 7.090317 4.958667 2.467252 9.668862 9.071005 4.296769 0.000000 8.501960 6.020534 7.218421 6.148552 7.028958 6.221392 5.329854 3.840379 7.282830 3.400128 3.400115 6.934335 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4.862705 6.959362 7.059259 2.205468 5.794268 8.343274 8.424282 8.994902 1.103166 5.854322 4.527338 2.330686 6.656171 6.788501 6.022702 6.666958 9.033285 9.166188 10.082681 1.796874 1.795659 0.000000 3.398557 6.694437 4.893315 5.845163 5.900519 5.824273 6.463387 7.221523 4.569200 7.477978 8.069951 5.902973 2.162471 8.510917 9.032942 9.236258 6.489919 1.105304 6.606779 6.165267 7.081182 8.140387 2.554896 2.552118 8.918188 9.789870 10.122256 7.414021 5.909681 6.876794 0.000000 2.678856 5.257882 4.668090 5.551893 4.927739 4.941113 5.271078 6.135460 3.994568 6.692794 6.818074 5.249605 2.178545 7.780701 7.887255 8.324332 5.778168 1.103281 5.906887 4.943471 6.501436 6.713379 3.115669 2.552152 8.381769 8.559819 9.266235 6.822875 5.358357 5.905958 1.790955 0.000000 2.678249 5.793657 4.666536 4.557428 4.599680 4.903141 5.703381 6.758813 3.975019 7.175729 7.693208 4.434314 2.175917 8.397294 8.840751 9.158845 4.800411 1.103124 5.728469 4.821896 6.741410 7.663547 2.543898 3.114615 8.898638 9.633087 10.147830 5.736628 4.158300 5.179176 1.790493 1.791009 0.000000 0.6304756 0.2457308 0.2173573 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8559 LenP2D= 27612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.94D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -858.517182119626 -858.313439528258 0.203742591368 -858.800625477263 -0.487185949005 -858.790091655824 0.010533821440 -858.875319142726 -0.085227486902 -858.946097105086 -0.070777962360 -858.947279580669 -0.001182475583 -858.947584605200 -0.000305024531 -858.947609663532 -0.000025058333 -858.947614972148 -0.000005308616 -858.947675639242 -0.000060667094 -858.947675488032 0.000000151210 -858.947675924465 -0.000000436432 -858.947675987247 -0.000000062782 -858.947676028954 -0.000000041708 -858.947676030238 -0.000000001283 -858.947676030327 -0.000000000089 -858.947676030327 0.000000000000 -858.947676030345 -0.000000000018 -858.947676030 19 8.561658489949e+02 -4.620932808149e+03 1.598987658935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 498073600 MDV= 252487075 LenX= 252487075 LenY= 252442534 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07470632e+00 -1.72867645e-01 -7.37264083e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003774426 -0.020859924 -0.005778767 -0.024162679 0.003435930 -0.043260849 0.003133338 0.033002529 0.013941828 0.043304106 0.005777686 0.032714897 -0.003075416 -0.014810308 -0.001631223 -0.015512751 -0.009106428 0.011092316 0.032758692 0.013133940 0.019595452 -0.045667251 -0.007323844 -0.000056504 0.016578624 -0.018228492 -0.010746548 0.013188787 0.006714953 0.025866795 0.022174485 -0.004808841 -0.019446789 -0.034696650 -0.000867002 -0.025093754 -0.027972470 0.017799265 -0.000652281 0.002685700 0.005653630 0.012476382 0.006789838 -0.002621118 -0.010763792 0.012272409 0.000739022 0.004338337 -0.001726345 -0.006268220 -0.004159531 0.001972558 -0.009457869 -0.002590279 0.009038153 0.001284344 0.005188903 -0.002735306 0.002173471 -0.002150384 -0.007386939 -0.000101910 0.002380988 -0.006187488 -0.000475004 -0.004064820 0.002319687 0.004921969 0.005624074 0.004043010 0.006736444 -0.000314697 0.001765410 0.001743189 0.005832667 0.004663079 -0.001583396 -0.004171108 0.006354488 -0.000011781 0.001905246 0.001747443 -0.002922278 0.001487309 -0.007648168 -0.002583827 0.001410311 -0.003991721 -0.001345340 -0.007216826 -0.004135204 0.004601024 0.000451742 -0.000448607 -0.000251626 -0.006704641 -0.003217239 -0.004090189 0.004495547 0.045667251 0.013696961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.976476596352 -858.976528285072 -0.000051688720 -858.976527009452 0.000001275620 -858.976528693840 -0.000001684389 -858.976528711756 -0.000000017915 -858.976528726504 -0.000000014749 -858.976528727391 -0.000000000886 -858.976528727462 -0.000000000072 -858.976528727480 -0.000000000017 -858.976528727 9 8.549066768767e+02 -4.604059156161e+03 1.591476851062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 498073600 MDV= 252487075 LenX= 252487075 LenY= 252442534 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= 22155 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 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 -18.812959 -18.780118 -18.768205 -18.728083 -14.026788 -10.038716 -10.014870 -9.999738 -9.972434 -9.960683 -9.937541 -9.930875 -9.927225 -9.926148 -9.925676 -9.924815 -9.900306 -9.898252 -1.017580 -0.977475 -0.943014 -0.938871 -0.848908 -0.798098 -0.727860 -0.709886 -0.696331 -0.691741 -0.654482 -0.598811 -0.583558 -0.563176 -0.549293 -0.522453 -0.513038 -0.481211 -0.473089 -0.446757 -0.441193 -0.433265 -0.421878 -0.414256 -0.406869 -0.397820 -0.393280 -0.390473 -0.386516 -0.371207 -0.364542 -0.357462 -0.354427 -0.350643 -0.336571 -0.331538 -0.330918 -0.322438 -0.315629 -0.309060 -0.306256 -0.262979 -0.250863 -0.246081 -0.243802 -0.235489 -0.215176 -0.199227 -0.116871 -0.055716 -0.052058 -0.025107 -0.014999 0.041677 0.073820 0.084742 0.087322 0.090234 0.103958 0.109014 0.114128 0.119407 0.120686 0.131956 0.147826 0.148647 0.155813 0.159234 0.159830 0.168175 0.173682 0.176315 0.179581 0.187443 0.192348 0.198257 0.203618 0.207558 0.224421 0.226550 0.242356 0.255620 0.256109 0.259412 0.268355 0.271613 0.274400 0.275193 0.279003 0.285924 0.299111 0.304042 0.316708 0.320922 0.325170 0.334923 0.345281 0.351291 0.355295 0.364578 0.371875 0.374690 0.388212 0.393512 0.400260 0.404954 0.416138 0.417928 0.426612 0.441600 0.450830 0.458548 0.468073 0.490900 0.495959 0.503070 0.512938 0.523718 0.540086 0.565386 0.577682 0.581577 0.598865 0.609867 0.628118 0.636052 0.646835 0.662458 0.689107 0.707109 0.725772 0.759096 0.784491 0.790486 0.800881 0.812040 0.844790 0.854853 0.860370 0.870496 0.873679 0.892087 0.909748 0.925769 0.935811 0.953256 0.961328 0.972923 0.990327 1.016841 1.033906 1.044260 1.056908 1.066326 1.072361 1.080465 1.089033 1.098864 1.110181 1.117872 1.152358 1.183640 1.208791 1.224840 1.259912 1.277010 1.321798 1.366520 1.480717 1.519846 1.658012 1.680360 1.700164 1.772914 22.288826 22.405283 22.443128 22.485963 22.501712 22.536331 22.582381 22.611190 22.613167 22.620082 22.661046 22.677350 22.759090 31.506900 41.507394 41.517104 41.556022 41.564453 29.115325 29.116986 29.116670 29.117759 22.044465 15.956706 15.955181 15.958605 15.955862 15.959651 15.953478 15.955985 15.953936 15.954341 15.955636 15.955323 15.955186 15.956509 2.479069 2.578342 2.459854 2.801033 2.184150 1.513216 1.652873 1.592519 1.597797 1.602500 1.548238 1.664841 1.587828 1.484890 1.594744 1.546566 1.599739 1.289084 1.521805 1.437800 1.296107 1.399707 1.445345 1.500911 2.092882 1.409644 1.172786 1.304666 1.764846 1.501301 1.576296 1.327727 1.345098 1.298082 1.989651 1.561896 1.449058 1.286858 1.438731 1.622431 2.065166 2.195274 1.563139 1.314130 2.039486 2.285052 2.151936 2.380642 1.823873 1.445793 2.262232 1.910585 1.999660 2.105479 1.428698 1.366343 1.286106 1.659991 1.227187 1.377035 1.304046 1.197218 1.431893 1.372057 1.520514 1.358321 1.310849 1.249325 1.223137 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85924 0.95332 0.89832 1.04747 1.17062 1.19549 0.21945 0.37209 0.40192 1.13254 0.85915 0.97511 0.87182 1.20403 1.07920 1.08254 0.41732 0.36651 0.24199 1.13253 0.85914 0.97569 0.85942 1.22020 1.11236 1.04472 0.42357 0.32694 0.28439 1.13252 0.85921 0.97169 0.86591 1.15877 1.18480 1.03409 0.41728 0.40978 0.24144 1.15915 0.83111 0.82427 0.72061 1.07676 1.02826 1.01367 0.29417 0.27963 0.18220 1.17427 0.81397 0.72623 0.67317 0.87356 0.81784 0.93855 0.10741 0.03473 0.10057 1.17463 0.81368 0.78757 0.40673 0.83672 0.77367 0.84524 0.10059 0.12871 0.05833 1.17434 0.81388 0.75227 0.46663 0.85800 0.83389 0.92123 0.02428 0.10250 -0.23778 1.17463 0.81393 0.80534 0.24245 0.80278 0.83942 0.79041 0.04481 0.07307 0.10499 1.17440 0.81394 0.75695 0.58259 0.87353 0.79990 0.93029 0.11513 0.16100 0.12051 1.17441 0.81401 0.75642 0.55629 0.85202 0.80377 0.94575 0.09643 0.15862 0.18607 1.17457 0.81420 0.79644 0.22957 0.79157 0.83681 0.84410 0.12593 0.08520 0.04518 1.17445 0.81420 0.75174 0.60669 0.80935 0.81675 0.94603 0.06137 0.11357 0.13228 1.17440 0.81410 0.75475 0.53641 0.85822 0.81516 0.93479 0.06925 0.17365 0.12836 1.17441 0.81414 0.75456 0.53813 0.87129 0.81436 0.92250 0.13028 0.15337 0.05932 1.17446 0.81412 0.76078 0.53575 0.87101 0.80754 0.90969 0.16800 0.20097 -0.02317 1.17419 0.81432 0.72630 0.71420 0.92219 0.89674 0.92003 0.21710 0.18796 0.20516 1.17421 0.81437 0.72628 0.68335 0.88778 0.93241 0.90226 0.15594 0.22019 0.17686 0.50422 0.18665 0.47883 0.17427 0.51086 0.20790 0.51035 0.21306 0.51163 0.24756 0.51290 0.25782 0.51475 0.24691 0.51503 0.24862 0.51497 0.24844 0.50404 0.24274 0.50391 0.24649 0.51025 0.26929 0.50690 0.27975 0.50852 0.26017 0.50845 0.25820 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 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.250327 -0.230204 -0.238957 -0.275497 -0.409832 -0.260310 0.074139 0.290768 0.308169 -0.328231 -0.343787 0.256431 -0.226435 -0.259094 -0.232356 -0.219141 -0.778195 -0.673640 0.309128 0.346900 0.281234 0.276588 0.240803 0.229276 0.238341 0.236344 0.236588 0.253214 0.249602 0.220462 0.213354 0.231315 0.233350 0.00000 4.19966386e-01 6.52775693e-01 -9.44651239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0674 1.6592 -2.4011 3.1076 -85.5109 -97.7508 -114.8422 3.8146 7.4712 4.3477 13.8571 1.6171 -15.4742 3.8146 7.4712 4.3477 36.7212 24.4216 -31.2944 6.5006 72.0598 -23.3842 46.7499 39.3441 -21.6720 -18.2194 -3857.7960 -1971.8162 -842.4904 -513.8106 156.0912 -555.2532 83.1023 217.1223 61.9949 -906.7298 -822.6909 -523.4646 53.2199 114.5236 -219.2933 0 -858.9765287 9.822E-9 2.722E-5 10.3024137,1.2022874,-11.5047011,2.8360539,5.5546585,3.2324339 C01[X(C13H15N1O4)] 0.4199664 0.6527757 -0.9446512 @ -0.000044965 0.000052082 -0.000066091 0.000010291 0.000047199 0.000076835 -0.000021509 -0.000024772 -0.000031379 -0.000017122 -0.000004606 -0.000024614 -0.000012937 -0.000030921 -0.000018781 -0.000038736 -0.000015692 0.000017138 0.000043524 -0.000018134 -0.000096699 0.000055256 0.000027998 0.000001255 0.000055657 0.000045466 0.000097002 -0.000033649 -0.000017755 -0.000019212 -0.000049631 -0.000031948 0.000010919 0.000018997 0.000008535 0.000062832 0.000022724 -0.000063888 0.000016539 0.000013299 0.000015205 -0.000007889 0.000009395 0.000005372 -0.000001480 -0.000004125 -0.000002580 0.000005687 -0.000023475 -0.000014114 -0.000005217 -0.000012482 0.000001151 0.000008310 -0.000004613 -0.000012069 -0.000029525 0.000000608 0.000004223 0.000021305 -0.000003451 0.000008336 0.000002987 0.000010196 0.000004789 -0.000003081 0.000006088 0.000012843 -0.000003329 0.000000664 0.000008082 -0.000021389 -0.000000465 0.000000391 -0.000000908 -0.000001763 -0.000000692 -0.000004552 -0.000000930 0.000002488 -0.000005380 0.000011673 0.000002084 0.000004582 0.000000073 0.000001523 0.000014270 0.000007485 0.000004202 0.000009902 0.000000059 -0.000002748 -0.000005198 0.000003733 -0.000006811 -0.000004360 0.000000132 -0.000005238 -0.000000479 234.14339999999987 AuxInfo=1/0/N:18,17,13,16,14,15,10,11,12,8,6,7,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s1s3s6;s8;s8;s4s5;s1;s10;s11;s14s15;s12;s13;s6;s5;s10;s11;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000227287 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,17,13,16,14,15,10,11,12,8,6,7,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s1s3s6;s8;s8;s4s5;s1;s10;s11;s14s15;s12;s13;s6;s5;s10;s11;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15084.inp" -scrdir="/scratch/" chk=000227287-Freq.chk nprocshared=4 mem=3GB #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 000227287 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000137 0.000046 0.140583 0.030137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.076824e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.6991307662 210 492 210 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 234.14339999999987 AuxInfo=1/0/N:18,17,13,16,14,15,10,11,12,8,6,7,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s1s3s6;s8;s8;s4s5;s1;s10;s11;s14s15;s12;s13;s6;s5;s10;s11;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.684327 0.000000 2.328456 4.427130 0.000000 3.296073 4.847736 3.604574 0.000000 2.743711 2.619065 3.626862 2.311444 0.000000 2.427207 2.426875 2.482436 2.792522 1.452955 0.000000 3.223232 1.267848 3.354127 4.307803 2.430730 1.559100 0.000000 4.159432 2.412166 3.566329 5.385423 3.816048 2.640611 1.488099 0.000000 1.379590 3.452801 1.250994 2.976841 2.509293 1.555177 2.569290 3.271823 0.000000 4.509899 3.708433 3.132205 5.454127 4.438328 3.049140 2.558451 1.423273 3.342412 0.000000 5.239120 2.825953 4.869486 6.705407 4.908416 3.925095 2.491939 1.424874 4.553612 2.459202 0.000000 3.165235 3.991290 4.034661 1.271791 1.380195 2.466067 3.749718 5.047863 3.069953 5.443587 6.228813 0.000000 1.500654 5.070481 2.761481 4.222761 4.193281 3.820636 4.575903 5.273633 2.441207 5.413062 6.294751 4.366089 0.000000 5.773543 4.864033 4.221005 6.797609 5.841287 4.459791 3.837789 2.452979 4.639985 1.410659 2.826138 6.842602 6.513879 0.000000 6.357065 4.231450 5.628837 7.833099 6.203654 5.096769 3.794207 2.457026 5.573450 2.835939 1.406274 7.479030 7.260446 2.452435 0.000000 6.587132 5.076267 5.361620 7.874450 6.597709 5.313869 4.321136 2.834398 5.610808 2.450555 2.444121 7.744774 7.359097 1.414205 1.417235 0.000000 4.249741 4.758799 5.497047 2.457405 2.461762 3.826690 4.863425 6.269153 4.465194 6.832299 7.307203 1.522892 5.349389 8.233305 8.628202 9.038194 0.000000 2.425494 5.647586 4.247572 4.993981 4.838387 4.835013 5.467377 6.337393 3.706608 6.702398 7.206620 4.918926 1.523774 7.824081 8.257723 8.537319 5.522960 0.000000 3.278143 3.214989 2.576618 2.756574 2.113580 1.105615 2.198416 2.838056 2.120730 2.822547 4.206031 2.767286 4.521409 4.168855 5.203349 5.189158 4.197281 5.680233 0.000000 3.180024 2.102541 4.380056 3.246683 1.026430 2.108327 2.438401 3.916701 3.192425 4.820588 4.762973 2.122915 4.644880 6.181279 6.135046 6.740658 2.658723 5.065247 2.896962 0.000000 4.107609 4.070630 2.369237 4.688992 4.111048 2.692125 2.810529 2.194529 2.791311 1.093988 3.457378 4.894377 4.945798 2.167388 3.929579 3.435939 6.364382 6.335229 2.235605 4.706882 0.000000 5.403969 2.463200 5.484032 6.956798 4.921624 4.212137 2.657284 2.169807 4.948741 3.441149 1.094880 6.295124 6.523469 3.920752 2.185282 3.445877 7.190497 7.233718 4.677651 4.550422 4.351195 0.000000 2.116443 5.764519 2.701194 3.909232 4.473364 4.105342 5.129208 5.792253 2.675499 5.712560 6.947496 4.361381 1.104421 6.802120 7.864337 7.802768 5.390815 2.201916 4.586706 5.108084 5.054956 7.281547 0.000000 2.121222 5.232528 2.700667 5.038143 4.817143 4.155433 4.648765 5.053476 2.706290 5.092596 5.966601 5.194906 1.105002 6.022743 6.775743 6.802949 6.285299 2.202742 4.811248 5.231149 4.729406 6.277956 1.793250 0.000000 6.316943 5.833867 4.452556 7.142170 6.505425 5.092576 4.725637 3.443749 5.112045 2.171551 3.921027 7.365494 6.913519 1.094897 3.444836 2.179228 8.814249 8.311785 4.644671 6.966765 2.487462 5.015630 7.055296 6.387887 0.000000 7.245078 4.882449 6.666567 8.825718 7.076168 6.061463 4.663683 3.449575 6.562404 3.931135 2.172379 8.392136 8.129009 3.444696 1.095199 2.182289 9.461093 9.028254 6.226721 6.894660 5.024734 2.523176 8.800708 7.612160 4.349673 0.000000 7.602104 6.147469 6.265044 8.891635 7.683123 6.384415 5.416802 3.930202 6.619810 3.441856 3.436445 8.810069 8.286293 2.179353 2.182198 1.095808 10.117959 9.479707 6.206421 7.834312 4.336770 4.354134 8.704420 7.656611 2.509904 2.513386 0.000000 5.175274 5.561262 6.136205 2.737981 3.223141 4.498081 5.593004 6.927316 5.219406 7.383890 7.998776 2.152646 6.241197 8.756090 9.276860 9.615002 1.103070 6.490775 4.631278 3.507192 6.851525 7.931633 6.147776 7.179723 9.269477 10.128366 10.673664 0.000000 4.242323 5.397662 5.744965 2.809625 3.151952 4.429511 5.513447 6.929816 4.735295 7.473891 7.977198 2.154187 5.094931 8.883596 9.307529 9.712227 1.104257 5.028708 4.903569 3.341708 6.963716 7.846159 5.094962 6.121660 9.442557 10.142012 10.794932 1.777222 0.000000 4.584209 4.356243 6.001020 3.367416 2.574472 4.027268 4.737334 6.192858 4.862706 6.959363 7.059260 2.205468 5.794268 8.343275 8.424282 8.994903 1.103166 5.854322 4.527339 2.330687 6.656173 6.788502 6.022702 6.666958 9.033286 9.166189 10.082682 1.796874 1.795660 0.000000 3.398556 6.694437 4.893315 5.845163 5.900518 5.824273 6.463387 7.221522 4.569200 7.477978 8.069951 5.902973 2.162471 8.510917 9.032942 9.236258 6.489919 1.105304 6.606779 6.165267 7.081182 8.140387 2.554895 2.552118 8.918187 9.789870 10.122256 7.414021 5.909681 6.876793 0.000000 2.678856 5.257883 4.668090 5.551892 4.927739 4.941113 5.271078 6.135460 3.994568 6.692794 6.818074 5.249605 2.178546 7.780701 7.887256 8.324332 5.778168 1.103280 5.906886 4.943471 6.501436 6.713379 3.115668 2.552153 8.381769 8.559820 9.266235 6.822875 5.358357 5.905958 1.790954 0.000000 2.678249 5.793658 4.666537 4.557429 4.599681 4.903142 5.703381 6.758813 3.975019 7.175729 7.693208 4.434314 2.175917 8.397295 8.840751 9.158846 4.800412 1.103124 5.728469 4.821897 6.741411 7.663547 2.543898 3.114615 8.898638 9.633087 10.147830 5.736629 4.158301 5.179177 1.790492 1.791008 0.000000 C13H15NO4 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 0 234.14339999999987 AuxInfo=1/0/N:18,17,13,16,14,15,10,11,12,8,6,7,9,5,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s7;s1s3s6;s8;s8;s4s5;s1;s10;s11;s14s15;s12;s13;s6;s5;s10;s11;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6304757 0.2457308 0.2173573 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= 9591 NPrTT= 49251 LenC2= 8559 LenP2D= 27612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.94D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -858.563906272491 -858.568160169993 -0.004253897502 -858.269299304708 0.298860865285 -858.592247463040 -0.322948158332 -858.898950420135 -0.306702957095 -858.944157337118 -0.045206916984 -858.968938945364 -0.024781608246 -858.976312784940 -0.007373839576 -858.976604581841 -0.000291796901 -858.976635426842 -0.000030845001 -858.976643726910 -0.000008300068 -858.976547263268 0.000096463642 -858.976547024443 0.000000238825 -858.976547616609 -0.000000592166 -858.976547673894 -0.000000057285 -858.976547725752 -0.000000051858 -858.976547728372 -0.000000002619 -858.976547728502 -0.000000000131 -858.976547728513 -0.000000000010 -858.976547728493 0.000000000019 -858.976547728 20 8.549065635646e+02 -4.604058965933e+03 1.591476723874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139772. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 3.91D+02 9.58D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 1.08D+02 1.61D+00. 99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 3.70D-01 8.24D-02. 99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 7.38D-05 6.88D-04. 73 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 1.37D-08 1.31D-05. 6 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 1.34D-12 7.64D-08. 2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 6.75D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 477 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.704 -14.154 122.717 4.953 -19.310 144.538 354.494 -39.465 198.931 17.386 -79.213 334.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2081.100S Mon Jan 8 01:55:03 2018 -18.81296 -18.78013 -18.76821 -18.72808 -14.02678 -10.03872 -10.01489 -9.99974 -9.97245 -9.96068 -9.93755 -9.93088 -9.92723 -9.92615 -9.92568 -9.92481 -9.90031 -9.89825 -1.01758 -0.97748 -0.94301 -0.93887 -0.84891 -0.79810 -0.72786 -0.70988 -0.69633 -0.69174 -0.65448 -0.59881 -0.58356 -0.56318 -0.54929 -0.52245 -0.51304 -0.48121 -0.47309 -0.44676 -0.44119 -0.43327 -0.42188 -0.41426 -0.40687 -0.39782 -0.39328 -0.39048 -0.38652 -0.37121 -0.36454 -0.35746 -0.35443 -0.35064 -0.33657 -0.33154 -0.33092 -0.32244 -0.31563 -0.30906 -0.30626 -0.26298 -0.25087 -0.24608 -0.24381 -0.23549 -0.21518 -0.19923 -0.11688 -0.05572 -0.05205 -0.02511 -0.01500 0.04167 0.07382 0.08474 0.08733 0.09023 0.10395 0.10901 0.11412 0.11941 0.12068 0.13195 0.14784 0.14866 0.15582 0.15923 0.15983 0.16818 0.17369 0.17632 0.17958 0.18746 0.19234 0.19824 0.20362 0.20755 0.22441 0.22655 0.24238 0.25563 0.25612 0.25936 0.26836 0.27161 0.27440 0.27519 0.27901 0.28592 0.29911 0.30407 0.31668 0.32087 0.32515 0.33488 0.34528 0.35128 0.35530 0.36459 0.37187 0.37471 0.38822 0.39351 0.40027 0.40494 0.41612 0.41790 0.42660 0.44159 0.45087 0.45855 0.46805 0.49087 0.49592 0.50297 0.51292 0.52370 0.54009 0.56539 0.57768 0.58153 0.59886 0.60982 0.62812 0.63603 0.64686 0.66244 0.68908 0.70709 0.72575 0.75908 0.78447 0.79050 0.80090 0.81203 0.84476 0.85485 0.86037 0.87048 0.87367 0.89207 0.90972 0.92580 0.93582 0.95325 0.96136 0.97293 0.99032 1.01686 1.03392 1.04427 1.05691 1.06634 1.07235 1.08048 1.08905 1.09886 1.11013 1.11788 1.15235 1.18355 1.20879 1.22485 1.25992 1.27700 1.32177 1.36653 1.48067 1.51982 1.65801 1.68037 1.70017 1.77290 22.28882 22.40528 22.44312 22.48596 22.50170 22.53633 22.58238 22.61119 22.61316 22.62008 22.66104 22.67734 22.75909 31.50690 41.50739 41.51709 41.55602 41.56445 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 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.250294 -0.230153 -0.238953 -0.275500 -0.409640 -0.260676 0.074022 0.290640 0.308195 -0.328048 -0.343755 0.256424 -0.226345 -0.259117 -0.232340 -0.219109 -0.778146 -0.673585 0.309253 0.346880 0.281171 0.276579 0.240780 0.229272 0.238356 0.236327 0.236565 0.253192 0.249575 0.220464 0.213335 0.231298 0.233335 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C C C C C C -0.250294 -0.230153 -0.238953 -0.275500 -0.062761 0.048576 0.074022 0.290640 0.308195 -0.046877 -0.067176 0.256424 0.243707 -0.020761 0.003987 0.017456 -0.054915 0.004382 0.00000 -7.38500779e-01 3.00239619e-01 9.26963199e-01 2.19704410e+02 -1.41536947e+01 1.22717236e+02 4.95346320e+00 -1.93099749e+01 1.44537525e+02 -15.1154 -3.9905 -0.0008 -0.0006 0.0002 4.6717 11.2493 26.3763 41.2834 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.1016 26.3304 41.1988 51.0064 59.4022 72.9348 83.8690 88.1997 115.2518 145.3061 164.9658 176.7049 198.8409 239.2162 250.2965 291.4284 338.5211 349.8939 384.4193 400.9223 425.0465 467.4446 485.0494 562.6027 601.9208 610.7106 614.2897 654.9043 676.2417 688.4896 693.6320 727.5280 778.6474 797.9329 800.8092 831.9322 858.5817 910.9422 951.8999 965.3295 968.4813 988.2105 995.2889 998.8793 1011.6243 1023.2926 1029.6301 1043.6306 1092.3646 1112.4727 1131.0540 1136.1898 1160.4007 1175.5574 1199.8249 1204.7421 1251.2956 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