Gaussian 09 GINC-KIMIK2031 CBGUSER 000174577 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1026999999999 0 1 AuxInfo=1/0/N:9,10,12,11,13,14,15,16,7,8,6,1,2,4,3,5/CRV:6.3,7.3,8.3,12.1,14.1,16.1/rA:31O1OOO1O1NNNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s6;s8s12;s1s6s10;s2s4s11;s3s5s13;s9;s9;s10;s10;s11;s12;s12;s13;s6;s7;s7;s8;s8;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8883.inp" -scrdir="/scratch/" chk=000174577.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 30 16 31 15 16 12 14 25 11 26 27 13 28 29 10 11 17 18 14 19 20 15 21 13 22 23 16 24 1.228 1.3586 0.981 1.3602 0.9809 1.2246 1.2239 1.4447 1.3873 1.0159 1.4649 1.0198 1.0198 1.4613 1.0196 1.0194 1.5301 1.5327 1.0981 1.0988 1.5192 1.0964 1.0957 1.5181 1.0953 1.5292 1.0964 1.0962 1.5194 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 12 12 14 11 11 26 13 13 28 10 10 10 11 11 17 9 9 9 14 14 19 7 7 7 9 9 15 6 6 6 13 13 22 8 8 8 12 12 16 1 1 6 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 30 31 14 25 25 26 27 27 28 29 29 11 17 18 17 18 18 14 19 20 19 20 20 9 15 21 15 21 21 13 22 23 22 23 23 12 16 24 16 24 24 6 10 10 4 11 11 5 13 13 111.876 111.8397 122.82 117.8817 119.2965 109.3949 109.8942 105.749 109.686 109.6324 106.0893 112.8534 109.1521 108.5901 109.391 110.1892 106.4572 112.4215 109.9859 110.5656 108.2561 107.2465 108.2257 109.52 106.6487 108.5155 111.3083 111.4589 109.2352 111.8088 106.3527 109.0012 110.8194 110.6462 108.0474 110.004 106.6807 108.3586 112.6885 110.5364 108.4093 125.1801 123.259 111.5596 122.6621 112.2596 125.0663 122.7007 112.0723 125.2246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 31 31 14 14 14 25 25 25 12 12 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 19 19 20 20 7 7 9 9 21 21 6 6 6 22 22 22 23 23 23 8 8 12 12 24 24 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 16 16 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 4 11 5 13 13 22 23 13 22 23 1 10 1 10 9 15 21 9 15 21 12 16 24 12 16 24 14 19 20 14 19 20 14 19 20 7 15 21 7 15 21 7 15 21 1 6 1 6 1 6 2 4 2 4 2 4 8 16 24 8 16 24 8 16 24 3 5 3 5 3 5 0.3349 179.1359 -0.277 -179.7388 90.0061 -148.9046 -32.6405 -89.5004 31.5889 147.8531 0.0002 -179.6019 179.5 -0.1022 60.4773 -178.9634 -61.3968 -55.2073 65.3519 -177.0814 173.8923 -63.587 52.9512 57.78 -179.6992 -63.1611 177.0152 56.3074 -63.1588 55.1597 -65.5482 174.9856 -60.5123 178.7798 59.3136 179.9723 62.2908 -59.9367 -58.307 -175.9885 61.784 58.3998 -59.2817 178.4908 0.3906 -179.9983 122.0887 -58.3002 -121.3441 58.267 148.0435 -33.1897 -92.5509 86.2159 30.9531 -150.2801 177.5648 58.6645 -62.811 59.1016 -59.7988 178.7258 -60.7312 -179.6316 58.8929 147.6694 -31.7762 -91.5107 89.0437 31.165 -148.2806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 6952 LenP2D= 22595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.50D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00135 0.00316 0.00340 0.00458 0.00511 0.00616 0.00695 0.00811 0.01283 0.01459 0.01928 0.02226 0.02242 0.02579 0.03321 0.03620 0.04018 0.04129 0.04248 0.04456 0.04503 0.04764 0.05021 0.05200 0.05402 0.05479 0.05680 0.06631 0.06853 0.08719 0.09323 0.09662 0.12435 0.12851 0.13097 0.15530 0.15943 0.16011 0.16018 0.16025 0.16109 0.16521 0.17591 0.18147 0.18225 0.19950 0.21701 0.22070 0.22476 0.22917 0.23837 0.24744 0.25063 0.25286 0.25974 0.27850 0.29448 0.29515 0.30014 0.30753 0.31254 0.33711 0.33844 0.33965 0.34076 0.34113 0.34168 0.34195 0.34254 0.34883 0.36452 0.38480 0.40822 0.44203 0.44369 0.44405 0.44775 0.45513 0.47547 0.49292 0.51229 0.51425 0.52803 0.88111 0.93061 0.93603 RFO step: Lambda=-4.68667968D-08. 1 2 0.00076449 0.00000048 0.00000048 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.40262 2.64520 1.88338 2.65860 1.88140 2.36431 2.35943 2.76764 2.61808 1.93127 2.77694 1.93267 1.93664 2.75441 1.93069 1.92560 2.91952 2.96266 2.09106 2.09250 2.90040 2.09606 2.08985 2.88119 2.08988 2.95826 2.08745 2.08418 2.88660 2.11472 1.90504 1.90038 2.13432 2.04773 2.09509 1.99514 1.98401 1.98744 2.02261 2.02666 2.02313 2.00286 1.87685 1.93344 1.87376 1.90062 1.87083 1.94445 1.90217 1.94735 1.87322 1.93707 1.85554 1.98969 1.87099 1.91824 1.91751 1.88367 1.88116 1.98624 1.94213 1.86369 1.90322 1.87527 1.88948 1.92546 1.88449 1.99378 1.96655 1.85256 1.84134 2.13649 2.13462 2.01170 2.13074 1.95908 2.19298 2.12045 1.96351 2.19917 0.00858 3.12183 0.02111 -3.10956 1.89534 -2.22925 -0.17072 -1.12819 1.03041 3.08893 0.01624 3.12943 3.03665 -0.13334 0.89861 3.02472 -1.21854 -1.42404 0.70207 2.74200 -2.50447 -0.34854 1.69369 1.31483 -2.81242 -0.77019 2.80317 0.73944 -1.30430 0.71999 -1.34374 2.89570 -1.31915 2.90031 0.85657 -3.04916 1.13380 -0.91294 -0.96425 -3.06448 1.17197 1.05580 -1.04442 -3.09116 -0.65756 2.51240 1.42348 -1.68974 -2.83903 0.33093 2.54736 -0.62378 -1.56511 1.54693 0.48319 -2.68795 -2.90035 1.27530 -0.73167 1.20328 -0.90426 -2.91123 -0.84094 -2.94847 1.32774 -2.91198 0.24113 -0.78116 2.37195 1.23258 -1.89750 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00006 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00006 0.00004 0.00003 0.00023 0.00009 0.00007 0.00007 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00005 0.00000 -0.00003 -0.00003 -0.00008 0.00005 0.00005 -0.00001 0.00000 -0.00004 -0.00012 -0.00011 -0.00017 -0.00031 -0.00025 -0.00033 0.00000 -0.00004 0.00001 0.00002 -0.00006 0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00003 -0.00004 -0.00005 0.00006 0.00005 0.00003 -0.00008 0.00008 0.00002 -0.00005 -0.00001 0.00000 -0.00004 -0.00017 0.00002 0.00003 0.00016 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00003 -0.00009 -0.00002 -0.00012 -0.00005 0.00013 -0.00095 -0.00096 -0.00096 -0.00059 -0.00059 -0.00060 0.00012 0.00035 -0.00025 -0.00002 -0.00040 -0.00048 -0.00042 0.00010 0.00003 0.00008 0.00012 0.00012 0.00019 0.00148 0.00149 0.00156 0.00025 0.00023 0.00022 0.00026 0.00024 0.00022 0.00018 0.00017 0.00015 -0.00006 -0.00002 -0.00009 -0.00010 -0.00006 -0.00013 -0.00003 0.00000 -0.00006 0.00043 0.00019 0.00044 0.00020 0.00045 0.00022 -0.00022 -0.00033 -0.00030 -0.00040 -0.00022 -0.00033 0.00004 0.00007 -0.00014 0.00010 0.00013 -0.00008 0.00013 0.00016 -0.00005 0.00001 0.00021 0.00000 0.00020 0.00014 0.00033 -0.00001 -0.00004 -0.00001 0.00007 0.00000 0.00000 -0.00004 -0.00007 0.00003 0.00001 0.00005 0.00001 0.00002 0.00010 0.00003 0.00004 -0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00007 0.00002 0.00001 0.00004 -0.00002 0.00002 0.00009 0.00005 -0.00005 0.00007 -0.00003 -0.00001 -0.00009 -0.00021 -0.00018 -0.00017 -0.00008 0.00008 -0.00007 0.00002 0.00006 0.00000 -0.00007 -0.00003 -0.00012 0.00011 0.00004 0.00008 -0.00002 -0.00003 0.00007 -0.00003 0.00003 -0.00003 -0.00001 0.00011 -0.00001 -0.00005 -0.00001 -0.00005 -0.00015 0.00010 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0.00004 -0.00015 -0.00012 -0.00027 -0.00052 -0.00043 -0.00050 -0.00007 0.00004 -0.00006 0.00003 -0.00001 0.00008 -0.00006 -0.00003 -0.00013 0.00012 0.00002 0.00010 -0.00007 0.00000 0.00004 -0.00007 0.00009 0.00001 0.00002 0.00004 0.00008 -0.00003 -0.00006 -0.00006 -0.00015 0.00006 -0.00018 0.00007 0.00001 0.00020 0.00002 0.00003 -0.00004 0.00009 -0.00007 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00004 0.00060 0.00061 0.00061 0.00018 0.00019 0.00019 -0.00043 -0.00015 0.00000 0.00028 -0.00031 -0.00044 -0.00041 0.00038 0.00024 0.00028 -0.00009 -0.00006 0.00012 0.00211 0.00214 0.00232 0.00066 0.00057 0.00054 0.00063 0.00054 0.00051 0.00054 0.00046 0.00043 -0.00056 -0.00046 -0.00049 -0.00053 -0.00043 -0.00046 -0.00042 -0.00032 -0.00035 0.00064 0.00035 0.00064 0.00035 0.00084 0.00055 -0.00034 -0.00027 -0.00047 -0.00040 -0.00039 -0.00033 -0.00005 -0.00007 -0.00035 -0.00009 -0.00012 -0.00040 0.00002 0.00000 -0.00028 -0.00001 0.00006 -0.00010 -0.00003 0.00006 0.00013 2.40262 2.64515 1.88337 2.65858 1.88138 2.36429 2.35939 2.76759 2.61810 1.93128 2.77706 1.93273 1.93670 2.75473 1.93080 1.92571 2.91956 2.96272 2.09103 2.09248 2.90043 2.09604 2.08986 2.88118 2.08985 2.95838 2.08746 2.08415 2.88661 2.11462 1.90510 1.90051 2.13437 2.04769 2.09513 1.99499 1.98389 1.98718 2.02209 2.02623 2.02263 2.00279 1.87690 1.93338 1.87379 1.90061 1.87090 1.94439 1.90215 1.94722 1.87333 1.93709 1.85564 1.98962 1.87099 1.91827 1.91744 1.88376 1.88117 1.98626 1.94217 1.86377 1.90320 1.87521 1.88942 1.92531 1.88455 1.99360 1.96662 1.85257 1.84154 2.13651 2.13465 2.01167 2.13082 1.95901 2.19296 2.12043 1.96352 2.19918 0.00854 3.12185 0.02108 -3.10952 1.89593 -2.22864 -0.17012 -1.12802 1.03059 3.08912 0.01581 3.12929 3.03665 -0.13306 0.89830 3.02427 -1.21895 -1.42366 0.70231 2.74228 -2.50456 -0.34859 1.69381 1.31694 -2.81028 -0.76787 2.80383 0.74001 -1.30376 0.72062 -1.34320 2.89622 -1.31860 2.90077 0.85700 -3.04972 1.13334 -0.91343 -0.96478 -3.06491 1.17151 1.05538 -1.04474 -3.09151 -0.65693 2.51275 1.42412 -1.68939 -2.83820 0.33148 2.54702 -0.62406 -1.56558 1.54653 0.48280 -2.68828 -2.90040 1.27523 -0.73202 1.20318 -0.90438 -2.91163 -0.84092 -2.94848 1.32746 -2.91199 0.24119 -0.78126 2.37192 1.23264 -1.89737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.003608 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.095967e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 30 16 31 15 16 12 14 25 11 26 27 13 28 29 10 11 17 18 14 19 20 15 21 13 22 23 16 24 1.2714 1.3998 0.9966 1.4069 0.9956 1.2511 1.2486 1.4646 1.3854 1.022 1.4695 1.0227 1.0248 1.4576 1.0217 1.019 1.5449 1.5678 1.1065 1.1073 1.5348 1.1092 1.1059 1.5247 1.1059 1.5654 1.1046 1.1029 1.5275 1.1191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 15 16 12 12 14 11 11 26 13 13 28 10 10 10 11 11 17 9 9 9 14 14 19 7 7 7 9 9 15 6 6 6 13 13 22 8 8 8 12 12 16 1 1 6 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 30 31 14 25 25 26 27 27 28 29 29 11 17 18 17 18 18 14 19 20 19 20 20 9 15 21 15 21 21 13 22 23 22 23 23 12 16 24 16 24 24 6 10 10 4 11 11 5 13 13 109.1508 108.8835 122.2876 117.3262 120.0396 114.3132 113.6756 113.8722 115.8871 116.1189 115.917 114.7556 107.5358 110.7777 107.3584 108.8974 107.1905 111.4088 108.9865 111.5748 107.3275 110.986 106.3148 114.001 107.1997 109.9069 109.8652 107.9262 107.7825 113.8033 111.2757 106.7817 109.0467 107.4449 108.2593 110.3207 107.9733 114.2353 112.6749 106.1439 105.5013 122.4121 122.3048 115.2622 122.0822 112.247 125.6485 121.4926 112.5007 126.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 31 31 14 14 14 25 25 25 12 12 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 19 19 20 20 7 7 9 9 21 21 6 6 6 22 22 22 23 23 23 8 8 12 12 24 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 15 15 16 16 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 4 11 5 13 13 22 23 13 22 23 1 10 1 10 9 15 21 9 15 21 12 16 24 12 16 24 14 19 20 14 19 20 14 19 20 7 15 21 7 15 21 7 15 21 1 6 1 6 1 6 2 4 2 4 2 4 8 16 24 8 16 24 8 16 24 3 5 3 5 3 0.4917 178.8679 1.2093 -178.1649 108.5948 -127.7265 -9.7817 -64.6407 59.038 176.9828 0.9304 179.3032 173.9875 -7.6398 51.4865 173.3035 -69.8171 -81.5913 40.2257 157.1052 -143.4954 -19.9696 97.0413 75.3345 -161.1398 -44.1288 160.6099 42.3671 -74.7306 41.2522 -76.9907 165.9116 -75.5817 166.1755 49.0778 -174.7041 64.9617 -52.3079 -55.2475 -175.5816 67.1488 60.4932 -59.841 -177.1105 -37.6756 143.9498 81.5595 -96.8152 -162.6647 18.9606 145.9528 -35.7402 -89.6743 88.6326 27.6849 -154.0082 -166.1778 73.0694 -41.9216 68.9427 -51.8102 -166.8012 -48.1823 -168.9351 76.0739 -166.8441 13.8156 -44.7569 135.9027 70.6214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1026999999999 AuxInfo=1/0/N:9,10,12,11,13,14,15,16,7,8,6,1,2,4,3,5/CRV:6.3,7.3,8.3,12.1,14.1,16.1/rA:31O1OOO1O1NNNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s6;s8s12;s1s6s10;s2s4s11;s3s5s13;s9;s9;s10;s10;s11;s12;s12;s13;s6;s7;s7;s8;s8;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.481271 0.000000 4.427733 5.842831 0.000000 5.618999 2.267465 6.370316 0.000000 5.662225 7.557637 2.268713 8.449659 0.000000 2.322903 5.134023 3.107956 6.047186 3.862578 0.000000 5.108723 3.543914 7.643734 2.756194 9.498705 6.180216 0.000000 4.652010 8.523218 3.540198 9.058189 2.752190 3.734779 9.470613 0.000000 2.803284 3.238273 5.506969 3.252037 7.205056 3.760520 2.448583 7.055170 0.000000 2.421272 3.161756 4.345112 3.921289 5.843290 2.404538 3.825419 5.947612 1.530130 0.000000 4.326554 2.390168 6.468048 2.437317 8.228066 4.955493 1.464857 8.413005 1.532747 2.551926 0.000000 2.885562 6.557585 3.246537 7.365431 3.296761 1.444699 7.463049 2.450095 5.015807 3.787707 6.318238 0.000000 3.555138 7.071303 2.390007 7.617737 2.439636 2.463190 8.116626 1.461315 5.711612 4.565813 7.019565 1.529246 0.000000 1.228034 4.618388 3.793465 5.168539 5.035236 1.387324 4.982266 4.607760 2.534311 1.519248 3.904548 2.486857 3.319541 0.000000 5.058870 1.358601 6.096968 1.224642 8.006881 5.301299 2.392614 8.609153 2.518920 3.051080 1.518079 6.693980 7.158023 4.462474 0.000000 4.545825 6.779433 1.360234 7.481754 1.223921 2.973525 8.444296 2.391382 6.137927 4.860898 7.236073 2.537658 1.519415 3.986928 7.074293 0.000000 2.688997 4.176164 6.193606 4.198248 7.715523 4.028286 2.678309 7.230686 1.098140 2.156326 2.161688 5.139133 5.998052 2.735712 3.463181 6.647146 0.000000 2.750661 3.702625 5.305584 3.087335 7.187460 4.047239 2.691549 6.924593 1.098783 2.149557 2.172353 5.168214 5.598279 2.769130 2.764609 6.043685 1.759802 0.000000 3.115610 3.188487 4.929977 4.456940 6.130946 2.639299 4.124178 6.367517 2.165706 1.096430 2.773586 4.026208 5.048030 2.133990 3.386695 5.294565 2.526629 3.062328 0.000000 3.099331 2.645519 3.712878 3.485948 5.413262 2.623062 4.167204 5.947845 2.172523 1.095736 2.835600 4.005045 4.498545 2.120344 2.745168 4.465053 3.070174 2.485616 1.776034 0.000000 4.773559 2.479798 6.928964 3.247191 8.491381 5.120897 2.089175 8.758265 2.185744 2.824289 1.095344 6.507673 7.387788 4.219930 2.144754 7.587737 2.528785 3.090801 2.599872 3.217427 0.000000 3.840968 6.982799 3.725884 8.057902 3.166263 2.044815 8.164078 2.709487 5.747317 4.404751 6.937981 1.096430 2.175463 3.292945 7.295692 2.800919 5.856861 6.038377 4.399794 4.594863 6.981668 0.000000 2.597137 7.096577 4.169709 7.751515 4.256285 2.078450 7.499207 2.719522 5.086104 4.083320 6.491073 1.096164 2.173083 2.630387 7.076527 3.486013 4.986702 5.220106 4.333375 4.534341 6.686244 1.774379 0.000000 3.129143 6.932762 2.465077 7.152797 3.235101 2.756955 7.657869 2.085101 5.331217 4.412380 6.692178 2.172082 1.096674 3.159536 6.827074 2.136297 5.631359 5.026028 5.100425 4.345654 7.205065 3.084848 2.512076 0.000000 3.207704 4.701990 3.060249 5.937944 3.720403 1.015939 6.305626 4.260723 4.010574 2.498922 4.955403 2.119444 2.998299 2.082343 5.122579 3.027366 4.424972 4.424407 2.475628 2.460976 4.999012 2.295631 2.939392 3.446360 0.000000 5.040684 4.337380 8.106236 3.753781 9.849808 6.316291 1.019751 9.582643 2.646683 4.073642 2.043967 7.524680 8.295086 5.063464 3.293738 8.782468 2.438090 2.992500 4.281525 4.642660 2.382363 8.217165 7.422621 7.847568 6.536226 0.000000 5.027168 3.946686 7.486681 2.585747 9.459994 6.306566 1.019792 9.340688 2.612794 4.052986 2.049987 7.516886 8.004735 5.050431 2.630550 8.351859 2.923377 2.416169 4.586427 4.299166 2.941447 8.317314 7.536107 7.424063 6.525126 1.626159 0.000000 5.256188 8.997012 3.621913 9.372303 2.893748 4.492794 9.970526 1.019605 7.608446 6.565581 8.955761 3.339033 2.044229 5.272335 9.042334 2.611246 7.852494 7.352875 7.088098 6.457925 9.389087 3.669034 3.625904 2.329009 4.991773 10.137182 9.753060 0.000000 4.490876 8.924846 4.337334 9.368942 3.749888 3.988704 9.512492 1.019384 7.111383 6.129926 8.546191 2.632532 2.043423 4.678414 8.901924 3.294303 7.139253 6.973291 6.552183 6.295286 8.891619 2.981701 2.467729 2.392071 4.677915 9.522869 9.372494 1.629365 0.000000 6.149876 0.980969 5.867863 2.388086 7.621442 5.657041 4.280298 8.834622 4.058635 3.898817 3.262879 7.034097 7.386024 5.263472 1.949682 6.910642 5.057172 4.356302 4.003681 3.172816 3.437581 7.441576 7.668283 7.246560 5.154602 5.154904 4.555939 9.229091 9.322178 0.000000 5.316502 5.920423 0.980938 6.540640 2.389368 3.863029 8.091038 4.275059 6.090729 4.916672 6.881366 4.079765 3.263125 4.584840 6.318850 1.950700 6.868027 5.916152 5.427110 4.133694 7.312590 4.398378 5.063564 3.419724 3.599199 8.638311 7.952722 4.271396 5.152881 5.793625 0.000000 0.9877518 0.2035223 0.1813663 -14.03000 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1.03214 1.26931 1.09454 0.35411 0.39790 0.25982 1.13250 0.85917 0.97855 0.83290 1.10809 1.25644 1.02720 0.29839 0.37271 0.32255 1.15912 0.83117 0.82176 0.69945 0.96191 1.07195 1.09582 0.08542 0.29825 0.33223 1.15940 0.83095 0.84583 0.79127 1.12398 0.98369 0.95567 0.44684 0.21605 0.15902 1.15940 0.83094 0.84455 0.81867 0.96973 0.95866 1.13309 0.23470 0.16441 0.42806 1.17428 0.81414 0.72805 0.61609 0.84744 0.91069 0.91675 0.04631 0.18613 0.16513 1.17418 0.81412 0.72233 0.65942 0.87250 0.91902 0.91904 0.09158 0.19724 0.20334 1.17429 0.81408 0.73356 0.57751 0.85118 0.84561 0.92876 0.04734 0.07971 0.19175 1.17426 0.81421 0.73549 0.62388 0.79825 0.93893 0.92742 0.08103 0.18289 0.16622 1.17429 0.81410 0.73746 0.56356 0.83924 0.85405 0.93619 -0.02715 0.09600 0.16817 1.17451 0.81409 0.79019 0.21568 0.89962 0.81104 0.78938 0.07470 0.09761 0.09896 1.17460 0.81387 0.81243 0.21031 0.72625 0.91865 0.81052 0.16765 0.11403 0.08399 1.17460 0.81390 0.81161 0.21631 0.78655 0.92261 0.75281 0.11886 0.12146 0.15741 0.51380 0.24945 0.51271 0.25455 0.51374 0.24877 0.51438 0.23483 0.51723 0.22230 0.51419 0.22970 0.51215 0.23317 0.51720 0.21556 0.49953 0.18604 0.51056 0.22899 0.50541 0.22281 0.50933 0.22267 0.50967 0.22329 0.47805 0.14452 0.47836 0.14292 -0.9320 -0.6206 1.2283 1.6620 -124.3265 -85.4816 -93.0904 -1.2528 15.5897 -0.5892 -23.3604 15.4846 7.8758 -1.2528 15.5897 -0.5892 -33.4321 -58.4367 0.0490 16.6641 74.5376 -44.9936 -19.1637 4.6059 8.4671 -21.5219 -7230.2888 -867.4964 -335.2267 -129.3885 422.3719 -29.3830 5.1984 -12.0543 -0.5129 -1021.5267 -982.6609 -240.5876 -65.2645 62.1697 26.2503 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 0 218.1026999999999 AuxInfo=1/0/N:9,10,12,11,13,14,15,16,7,8,6,1,2,4,3,5/CRV:6.3,7.3,8.3,12.1,14.1,16.1/rA:31O1OOO1O1NNNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s6;s8s12;s1s6s10;s2s4s11;s3s5s13;s9;s9;s10;s10;s11;s12;s12;s13;s6;s7;s7;s8;s8;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.600849 0.000000 5.009514 6.680941 0.000000 6.128036 2.320583 7.210645 0.000000 6.233845 8.933835 2.318056 9.287720 0.000000 2.328993 5.335201 2.837928 6.143053 4.429384 0.000000 5.190570 3.585928 8.202958 2.813315 10.066448 6.254995 0.000000 4.662968 8.991598 3.667406 9.342328 2.751995 3.782993 9.320877 0.000000 2.914700 3.244277 5.808785 3.301699 7.631722 3.713341 2.547843 6.870838 0.000000 2.461287 3.200585 4.691986 4.041644 6.636147 2.467801 3.928226 6.050055 1.544942 0.000000 4.330523 2.428987 7.023294 2.472534 9.002844 5.054983 1.469495 8.403721 1.567772 2.621692 0.000000 2.854067 6.798745 2.869706 7.535344 3.661984 1.464574 7.502184 2.481918 4.964362 3.855447 6.392604 0.000000 3.855218 7.609502 2.440790 7.979527 2.476781 2.538948 8.173096 1.457572 5.686562 4.792692 7.179112 1.565444 0.000000 1.271413 4.720748 4.083234 5.421993 5.668482 1.385431 5.056539 4.660871 2.544332 1.534827 3.941267 2.496422 3.540956 0.000000 5.314279 1.399780 6.868198 1.251138 9.001153 5.427426 2.410194 8.867690 2.531204 3.128875 1.524659 6.857669 7.519895 4.611050 0.000000 5.056059 7.782945 1.406870 8.192704 1.248556 3.196779 8.871138 2.414934 6.410637 5.392840 7.785505 2.574415 1.527523 4.430257 7.838146 0.000000 2.466571 4.186526 6.336397 4.238815 7.955125 3.957546 2.743965 6.806114 1.106542 2.154405 2.171980 5.003927 5.788952 2.614348 3.468221 6.738193 0.000000 3.323012 3.698930 5.590124 3.115039 7.318854 3.907793 2.808111 6.696446 1.107305 2.196977 2.192836 5.079399 5.497521 2.935457 2.760396 6.153213 1.781803 0.000000 2.901240 3.032504 5.345796 4.414315 7.324121 3.006645 4.117215 6.696976 2.175360 1.109189 2.736037 4.334517 5.500831 2.144776 3.297692 6.087315 2.594070 3.092630 0.000000 3.339664 2.840289 4.127318 3.715532 6.262043 2.559328 4.372541 6.152211 2.205989 1.105901 3.019198 4.016980 4.772308 2.189635 2.964792 5.058824 3.081736 2.496173 1.772707 0.000000 4.433724 2.468729 7.399970 3.283850 9.412291 5.221883 2.118766 8.723519 2.179054 2.792644 1.105918 6.547240 7.534474 4.090695 2.139521 8.173713 2.523784 3.089485 2.453382 3.319741 0.000000 3.686815 7.257047 3.020883 8.242943 3.658315 2.130551 8.308449 2.801445 5.776906 4.503837 7.108175 1.104629 2.190765 3.270324 7.502942 2.753397 5.852774 5.994343 4.782545 4.585258 7.143492 0.000000 2.363134 7.176836 3.935928 7.860481 4.486519 2.072223 7.424783 2.613115 4.969070 4.049945 6.431386 1.102899 2.168452 2.532804 7.125916 3.489903 4.762996 5.157998 4.468711 4.482127 6.534936 1.788859 0.000000 3.583693 7.220800 2.741418 7.295909 3.072226 2.626235 7.468422 2.171614 5.083101 4.443650 6.597856 2.162663 1.119061 3.309273 6.947189 2.121163 5.196563 4.724941 5.314171 4.436618 7.088209 3.071770 2.567106 0.000000 3.236094 4.971154 2.248879 5.853936 4.242977 1.021986 6.416470 4.258169 3.947920 2.605389 5.132259 2.136267 2.888566 2.093194 5.211690 3.037629 4.440126 4.069311 3.133029 2.253788 5.336876 2.524355 2.987698 2.988623 0.000000 4.973950 4.440871 8.537203 3.795300 10.264859 6.391952 1.022726 9.248617 2.765799 4.203589 2.107828 7.520168 8.213406 5.094714 3.341953 9.066669 2.537211 3.078218 4.381587 4.847566 2.533982 8.360357 7.293916 7.503363 6.707581 0.000000 5.711577 3.870914 8.287335 2.432858 10.119588 6.616349 1.024828 9.526801 2.980429 4.395860 2.102181 7.858034 8.354680 5.510510 2.520400 8.969444 3.322655 2.858046 4.766634 4.663452 2.976070 8.716529 7.849170 7.558604 6.702766 1.715979 0.000000 5.649000 9.715394 3.860311 10.008867 2.305828 4.591578 10.161926 1.021676 7.719935 6.889287 9.242264 3.340403 2.113923 5.565692 9.608206 2.467009 7.719592 7.469763 7.564489 6.881740 9.604670 3.502955 3.608041 2.774855 4.914343 10.128903 10.308454 0.000000 4.483460 9.272298 4.511039 9.521940 3.716830 4.138775 9.221401 1.018982 6.860891 6.206729 8.420077 2.883332 2.114367 4.751750 9.035248 3.334190 6.642670 6.688703 6.860460 6.465076 8.743216 3.362506 2.617285 2.476652 4.785418 9.041229 9.445358 1.729793 0.000000 6.401609 0.996643 6.826173 2.394212 9.113447 5.871817 4.309355 9.452077 4.058855 3.952997 3.292830 7.327281 8.029254 5.429037 1.966725 8.025932 5.065868 4.332669 3.873781 3.365200 3.439183 7.744146 7.815911 7.644102 5.360013 5.236587 4.413506 10.104872 9.808379 0.000000 5.984654 7.119591 0.995594 7.641217 2.384571 3.776427 8.897615 4.373238 6.588299 5.474562 7.705857 3.815203 3.299919 5.010515 7.386180 1.969043 7.198036 6.330322 6.091856 4.780278 8.096512 3.818159 4.892490 3.609003 3.070666 9.304042 8.926789 4.372224 5.281339 7.134965 0.000000 0.9656011 0.1802680 0.1636483 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 6826 LenP2D= 22113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.61D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -852.732980335841 -852.544798960855 0.188181374986 -853.019730004956 -0.474931044101 -852.980592063599 0.039137941357 -853.138044864692 -0.157452801093 -853.192372743267 -0.054327878575 -853.193575667745 -0.001202924478 -853.193902818909 -0.000327151164 -853.193914484360 -0.000011665451 -853.194000604393 -0.000086120033 -853.193998233954 0.000002370439 -853.194000987083 -0.000002753130 -853.194001032925 -0.000000045841 -853.194001044825 -0.000000011900 -853.194001047544 -0.000000002720 -853.194001047733 -0.000000000188 -853.194001047760 -0.000000000027 -853.194001048 17 8.504413930477e+02 -4.260932885437e+03 1.426590437682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 983040000 MDV= 818281224 LenX= 818281224 LenY= 818244683 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.66662388e-01 -2.44177505e-01 4.83234284e-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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011725982 0.040321205 -0.033728977 -0.010667582 -0.004376701 0.029978907 0.028336399 -0.000457217 -0.016102970 0.009555193 -0.015163857 -0.034864255 -0.026872586 -0.021232720 0.019974994 0.007066009 0.008062533 -0.001313575 0.012340068 0.007707009 -0.001238802 -0.010463954 0.009955328 -0.000186523 -0.015988911 -0.005851618 0.006523048 0.000899927 0.003984932 -0.002461846 0.005417454 0.002135972 -0.006877078 0.001659444 -0.003629820 0.009810441 -0.009451601 -0.001379903 -0.012926177 0.006973659 -0.039750180 0.033110259 -0.001549075 0.022786098 0.009371064 0.003926532 0.022658697 -0.001275726 0.001671301 0.004436358 0.001131796 0.002103464 -0.000548907 -0.005156342 0.002214966 -0.002650041 0.007510902 0.001479647 -0.007299957 0.001389100 -0.001750870 -0.000627756 0.005599341 -0.010378655 0.000242514 0.001190655 -0.000562540 0.004760855 -0.004348523 0.017470107 -0.001787680 -0.002536451 0.002964357 -0.002781097 0.001132461 0.005012766 0.009354125 0.006500182 0.002911309 -0.008681651 -0.010546256 -0.009852580 -0.008241105 -0.002418753 -0.001537548 0.011906409 0.003990238 0.001123946 -0.011790632 -0.004068563 -0.002324665 -0.012061192 0.002837432 0.040321205 0.012704269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.223806350921 -853.223816865284 -0.000010514363 -853.223816823598 0.000000041686 -853.223816915055 -0.000000091457 -853.223816935382 -0.000000020327 -853.223816939898 -0.000000004516 -853.223816939970 -0.000000000072 -853.223816940030 -0.000000000060 -853.223816940031 -0.000000000002 -853.223816940 9 8.493989350483e+02 -4.203643182434e+03 1.398673111258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 983040000 MDV= 818281224 LenX= 818281224 LenY= 818244683 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= 18145 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 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 -18.838027 -18.822058 -18.792798 -18.776815 -18.731743 -14.027187 -13.985717 -13.976808 -10.060154 -10.044617 -10.001424 -9.968584 -9.953000 -9.941212 -9.913020 -9.905697 -1.042409 -1.027202 -0.963034 -0.946878 -0.944644 -0.849407 -0.819883 -0.814972 -0.722227 -0.693333 -0.659026 -0.627574 -0.587550 -0.558848 -0.539291 -0.528616 -0.491438 -0.483794 -0.473691 -0.449083 -0.440554 -0.427268 -0.418439 -0.416022 -0.414631 -0.407546 -0.398360 -0.393370 -0.382210 -0.377366 -0.364858 -0.358236 -0.345236 -0.337445 -0.332032 -0.328358 -0.313559 -0.302721 -0.299906 -0.284872 -0.259923 -0.243844 -0.222621 -0.204807 -0.190555 -0.181263 -0.074738 -0.060034 -0.023407 0.013489 0.027470 0.056291 0.063294 0.071914 0.102102 0.104767 0.107933 0.111927 0.118735 0.125758 0.132195 0.134861 0.147058 0.154668 0.157842 0.161480 0.173397 0.176689 0.187660 0.194843 0.199575 0.208839 0.210720 0.218211 0.224548 0.252691 0.267035 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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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|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 1.13251 0.85921 0.97161 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9.59049546e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3616 -2.6758 0.2438 3.0122 -115.8939 -89.4334 -93.9030 0.4457 4.3784 -10.5828 -16.1504 10.3100 5.8404 0.4457 4.3784 -10.5828 -26.6775 -77.1399 -11.2026 4.8735 35.2475 4.0821 -3.9883 1.7118 2.5088 -4.8701 -7665.7631 -884.6126 -398.6485 -255.2399 -31.0405 -9.0813 -94.8159 -133.9042 -26.0697 -1119.7866 -1128.6090 -229.7682 -219.1789 12.5508 -0.7499 0 -853.2238169 3.87E-9 2.536E-5 -12.0074468,7.6652371,4.3422097,0.3313548,3.25522,-7.868078 C01 [X(C8H15N3O5)] -0.535696 -1.0527591 0.095905 @ -0.000003889 -0.000018205 -0.000014060 0.000011435 0.000019239 -0.000032933 0.000010614 -0.000041075 0.000001725 0.000002409 0.000022194 0.000010057 0.000054971 0.000008301 0.000019606 -0.000031860 -0.000001632 -0.000023912 0.000005074 -0.000003717 0.000008348 -0.000027021 0.000044914 0.000050924 -0.000019764 0.000027856 -0.000034858 -0.000025169 -0.000022542 0.000048796 0.000016659 -0.000002587 0.000037362 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AuxInfo=1/0/N:9,10,12,11,13,14,15,16,7,8,6,1,2,4,3,5/CRV:6.3,7.3,8.3,12.1,14.1,16.1/rA:31O1OOO1O1NNNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s6;s8s12;s1s6s10;s2s4s11;s3s5s13;s9;s9;s10;s10;s11;s12;s12;s13;s6;s7;s7;s8;s8;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000174577 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H15N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1026999999999 0 1 AuxInfo=1/0/N:9,10,12,11,13,14,15,16,7,8,6,1,2,4,3,5/CRV:6.3,7.3,8.3,12.1,14.1,16.1/rA:31O1OOO1O1NNNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s6;s8s12;s1s6s10;s2s4s11;s3s5s13;s9;s9;s10;s10;s11;s12;s12;s13;s6;s7;s7;s8;s8;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9857.inp" -scrdir="/scratch/" chk=000174577-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 000174577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 (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| 0.000092 0.000029 0.054537 0.019720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.283519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.3473096819 190 444 190 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1026999999999 AuxInfo=1/0/N:9,10,12,11,13,14,15,16,7,8,6,1,2,4,3,5/CRV:6.3,7.3,8.3,12.1,14.1,16.1/rA:31O1OOO1O1NNNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s6;s8s12;s1s6s10;s2s4s11;s3s5s13;s9;s9;s10;s10;s11;s12;s12;s13;s6;s7;s7;s8;s8;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.600850 0.000000 5.009514 6.680941 0.000000 6.128036 2.320582 7.210644 0.000000 6.233845 8.933835 2.318057 9.287720 0.000000 2.328993 5.335202 2.837928 6.143053 4.429383 0.000000 5.190571 3.585928 8.202959 2.813315 10.066448 6.254996 0.000000 4.662968 8.991598 3.667406 9.342327 2.751994 3.782993 9.320876 0.000000 2.914701 3.244278 5.808785 3.301698 7.631722 3.713341 2.547843 6.870837 0.000000 2.461287 3.200585 4.691985 4.041643 6.636146 2.467800 3.928227 6.050054 1.544943 0.000000 4.330524 2.428987 7.023295 2.472533 9.002844 5.054984 1.469495 8.403722 1.567773 2.621693 0.000000 2.854066 6.798745 2.869707 7.535344 3.661984 1.464573 7.502184 2.481918 4.964361 3.855446 6.392604 0.000000 3.855217 7.609502 2.440790 7.979527 2.476782 2.538947 8.173096 1.457571 5.686561 4.792691 7.179113 1.565445 0.000000 1.271413 4.720748 4.083234 5.421992 5.668482 1.385431 5.056539 4.660871 2.544332 1.534827 3.941267 2.496422 3.540956 0.000000 5.314279 1.399780 6.868198 1.251137 9.001153 5.427426 2.410194 8.867690 2.531204 3.128875 1.524659 6.857669 7.519894 4.611049 0.000000 5.056058 7.782944 1.406870 8.192703 1.248557 3.196778 8.871137 2.414933 6.410637 5.392839 7.785505 2.574414 1.527523 4.430257 7.838145 0.000000 2.466571 4.186527 6.336397 4.238816 7.955124 3.957546 2.743966 6.806113 1.106543 2.154406 2.171981 5.003927 5.788952 2.614347 3.468221 6.738192 0.000000 3.323013 3.698930 5.590124 3.115038 7.318854 3.907793 2.808111 6.696446 1.107305 2.196977 2.192836 5.079399 5.497521 2.935457 2.760396 6.153213 1.781803 0.000000 2.901241 3.032505 5.345797 4.414315 7.324121 3.006645 4.117215 6.696976 2.175360 1.109189 2.736037 4.334516 5.500830 2.144775 3.297692 6.087314 2.594070 3.092630 0.000000 3.339664 2.840289 4.127318 3.715531 6.262043 2.559328 4.372541 6.152211 2.205989 1.105901 3.019198 4.016980 4.772308 2.189634 2.964791 5.058824 3.081737 2.496173 1.772707 0.000000 4.433724 2.468730 7.399970 3.283850 9.412291 5.221884 2.118766 8.723519 2.179054 2.792644 1.105918 6.547239 7.534473 4.090695 2.139522 8.173713 2.523785 3.089485 2.453382 3.319741 0.000000 3.686815 7.257047 3.020883 8.242942 3.658314 2.130550 8.308449 2.801445 5.776906 4.503837 7.108175 1.104629 2.190765 3.270325 7.502942 2.753396 5.852774 5.994343 4.782545 4.585258 7.143492 0.000000 2.363134 7.176836 3.935927 7.860480 4.486518 2.072223 7.424783 2.613115 4.969070 4.049945 6.431386 1.102898 2.168451 2.532805 7.125916 3.489902 4.762996 5.157998 4.468711 4.482127 6.534936 1.788859 0.000000 3.583692 7.220800 2.741419 7.295908 3.072226 2.626235 7.468422 2.171613 5.083100 4.443649 6.597856 2.162663 1.119061 3.309273 6.947189 2.121162 5.196562 4.724941 5.314170 4.436618 7.088208 3.071770 2.567106 0.000000 3.236095 4.971155 2.248879 5.853936 4.242977 1.021986 6.416471 4.258169 3.947921 2.605389 5.132260 2.136267 2.888566 2.093194 5.211690 3.037628 4.440126 4.069312 3.133029 2.253789 5.336876 2.524355 2.987698 2.988623 0.000000 4.973950 4.440872 8.537204 3.795301 10.264860 6.391952 1.022727 9.248617 2.765800 4.203590 2.107829 7.520168 8.213406 5.094714 3.341954 9.066669 2.537211 3.078219 4.381587 4.847566 2.533983 8.360357 7.293917 7.503364 6.707582 0.000000 5.711578 3.870914 8.287336 2.432858 10.119588 6.616349 1.024828 9.526801 2.980429 4.395860 2.102181 7.858034 8.354680 5.510509 2.520401 8.969444 3.322656 2.858046 4.766634 4.663452 2.976070 8.716529 7.849170 7.558604 6.702767 1.715979 0.000000 5.648999 9.715394 3.860311 10.008866 2.305828 4.591577 10.161926 1.021676 7.719934 6.889286 9.242265 3.340403 2.113924 5.565692 9.608205 2.467009 7.719591 7.469763 7.564489 6.881740 9.604670 3.502955 3.608041 2.774856 4.914343 10.128904 10.308454 0.000000 4.483459 9.272298 4.511040 9.521940 3.716830 4.138775 9.221401 1.018982 6.860891 6.206728 8.420078 2.883332 2.114367 4.751750 9.035248 3.334190 6.642670 6.688703 6.860460 6.465076 8.743216 3.362506 2.617285 2.476652 4.785418 9.041229 9.445358 1.729793 0.000000 6.401609 0.996642 6.826173 2.394212 9.113447 5.871817 4.309355 9.452076 4.058855 3.952997 3.292829 7.327281 8.029254 5.429036 1.966725 8.025932 5.065868 4.332668 3.873781 3.365199 3.439183 7.744145 7.815911 7.644102 5.360013 5.236587 4.413506 10.104872 9.808379 0.000000 5.984654 7.119591 0.995594 7.641217 2.384572 3.776427 8.897614 4.373238 6.588299 5.474561 7.705857 3.815203 3.299920 5.010515 7.386179 1.969044 7.198036 6.330322 6.091856 4.780278 8.096511 3.818158 4.892489 3.609003 3.070665 9.304042 8.926789 4.372224 5.281339 7.134965 0.000000 C8H15N3O5 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 0 218.1026999999999 AuxInfo=1/0/N:9,10,12,11,13,14,15,16,7,8,6,1,2,4,3,5/CRV:6.3,7.3,8.3,12.1,14.1,16.1/rA:31O1OOO1O1NNNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s6;s8s12;s1s6s10;s2s4s11;s3s5s13;s9;s9;s10;s10;s11;s12;s12;s13;s6;s7;s7;s8;s8;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9656011 0.1802680 0.1636483 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= 8001 NPrTT= 40851 LenC2= 6826 LenP2D= 22113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.61D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -852.771093374380 -852.889890486921 -0.118797112541 -852.959316955765 -0.069426468845 -852.283597645833 0.675719309933 -853.178901373677 -0.895303727845 -853.220522480741 -0.041621107064 -853.223455939035 -0.002933458294 -853.223672747511 -0.000216808475 -853.223710249605 -0.000037502094 -853.223714728951 -0.000004479346 -853.223791763434 -0.000077034483 -853.223791201831 0.000000561603 -853.223791988455 -0.000000786624 -853.223792009167 -0.000000020712 -853.223792018788 -0.000000009621 -853.223792019381 -0.000000000593 -853.223792019493 -0.000000000112 -853.223792019488 0.000000000006 -853.223792019 18 8.493990878346e+02 -4.203643478837e+03 1.398673289301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122639. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.27D-15 1.04D-09 XBig12= 1.65D+02 5.20D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.27D-15 1.04D-09 XBig12= 9.48D+01 4.06D+00. 93 vectors produced by pass 2 Test12= 8.27D-15 1.04D-09 XBig12= 1.11D-01 4.58D-02. 93 vectors produced by pass 3 Test12= 8.27D-15 1.04D-09 XBig12= 8.25D-05 7.86D-04. 62 vectors produced by pass 4 Test12= 8.27D-15 1.04D-09 XBig12= 5.80D-09 5.63D-06. 6 vectors produced by pass 5 Test12= 8.27D-15 1.04D-09 XBig12= 3.82D-13 5.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.663 2.613 125.808 2.884 5.251 94.485 222.554 10.648 224.128 5.980 8.190 172.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1503.100S 2017-09-22T23:18:23.000+02:00 -18.83802 -18.82205 -18.79280 -18.77682 -18.73174 -14.02718 -13.98572 -13.97681 -10.06015 -10.04461 -10.00142 -9.96858 -9.95300 -9.94121 -9.91302 -9.90569 -1.04241 -1.02720 -0.96303 -0.94688 -0.94464 -0.84941 -0.81988 -0.81497 -0.72222 -0.69333 -0.65902 -0.62757 -0.58755 -0.55885 -0.53929 -0.52862 -0.49144 -0.48379 -0.47369 -0.44908 -0.44055 -0.42727 -0.41844 -0.41602 -0.41463 -0.40755 -0.39836 -0.39337 -0.38221 -0.37737 -0.36486 -0.35823 -0.34523 -0.33744 -0.33203 -0.32836 -0.31356 -0.30272 -0.29991 -0.28487 -0.25992 -0.24384 -0.22262 -0.20480 -0.19056 -0.18126 -0.07473 -0.06003 -0.02340 0.01349 0.02747 0.05629 0.06329 0.07191 0.10211 0.10476 0.10794 0.11193 0.11874 0.12576 0.13220 0.13487 0.14706 0.15468 0.15784 0.16148 0.17340 0.17669 0.18766 0.19485 0.19959 0.20885 0.21072 0.21823 0.22455 0.25269 0.26704 0.27088 0.27599 0.28513 0.29106 0.29995 0.31412 0.32348 0.33899 0.35839 0.36212 0.37096 0.37773 0.38098 0.39420 0.40112 0.40682 0.42982 0.43845 0.45526 0.46288 0.46761 0.47310 0.48204 0.49111 0.49690 0.51192 0.51359 0.53910 0.55388 0.57310 0.58273 0.60396 0.61003 0.61897 0.63466 0.63649 0.66596 0.68992 0.71749 0.74238 0.75476 0.76055 0.77183 0.77636 0.79946 0.81012 0.81672 0.82597 0.83196 0.83937 0.88049 0.89181 0.89303 0.92065 0.93701 0.96152 0.97275 0.97792 1.00543 1.01537 1.01719 1.03043 1.04747 1.08195 1.09528 1.11442 1.15113 1.17249 1.19349 1.21767 1.26286 1.29345 1.36448 1.38693 1.45847 1.47392 1.56137 1.61675 1.67671 1.69215 1.71317 22.35432 22.36865 22.45558 22.55010 22.57358 22.61182 22.62826 22.66359 31.47055 31.48249 31.49668 41.42541 41.44828 41.50405 41.52587 41.56259 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 O O O O O N N N C C C C C C C C H H H H H H H H H H H H H H H -0.280046 -0.414384 -0.443580 -0.236201 -0.227384 -0.369180 -0.592638 -0.650015 -0.398763 -0.530153 -0.160581 -0.388742 -0.095142 0.242527 0.175705 0.170742 0.254521 0.219103 0.242892 0.218065 0.241235 0.239559 0.261709 0.248708 0.328848 0.273381 0.297837 0.317403 0.288152 0.376164 0.390258 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 O O O O O N N N C C C C C C C C -0.280046 -0.038220 -0.053323 -0.236201 -0.227384 -0.040331 -0.021420 -0.044460 0.074861 -0.069195 0.080654 0.112526 0.153565 0.242527 0.175705 0.170742 0.00000 5.44149114e-01 1.04040902e+00 1.61198056e-01 1.54662678e+02 2.61325787e+00 1.25808088e+02 2.88429696e+00 5.25089333e+00 9.44850471e+01 -4.4229 -0.0008 -0.0005 -0.0003 2.5544 9.7429 14.6742 25.5783 34.8591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4294 25.5522 34.8188 44.0496 46.9936 62.4671 78.9320 97.2522 147.1127 171.0271 207.6627 229.3943 238.8851 263.7951 282.7038 289.4822 307.7564 331.5685 340.9814 376.4247 440.0709 487.6395 496.0072 507.9185 561.1568 572.8050 598.2064 611.2796 614.0272 626.8261 656.0584 675.5818 689.7009 714.1571 757.0508 782.9208 819.5284 878.2262 978.5610 993.9472 1017.2743 1028.5956 1046.3365 1049.9678 1053.9902 1092.5266 1117.5191 1136.7304 1143.2764 1178.6785 1181.8309 1216.6832 1223.7376 1256.3753 1261.2511 1270.7165 1288.6999 1299.6546 1319.4229 1335.5176 1352.7510 1380.9054 1398.4289 1437.9310 1454.4534 1466.2998 1486.8238 1609.2723 1613.1536 1613.2407 1672.0391 1673.0297 2870.6304 2979.9564 2990.8307 3016.7212 3020.7700 3036.5673 3065.1536 3094.3263 3469.6493 3499.6972 3509.2921 3514.2681 3547.5195 3606.2414 3651.6325 5.6419 6.4040 7.0682 6.6849 6.9578 7.2811 4.9007 3.4558 3.4733 3.0824 5.4609 1.5124 1.2283 2.5789 3.3742 2.7681 3.1466 3.2809 3.4904 3.9494 4.1311 3.2876 1.4386 2.8659 2.0659 1.7104 2.6547 1.8219 1.3248 3.0807 1.1971 3.3565 2.9023 3.0950 2.4911 3.2419 1.8542 3.4351 2.2489 2.5609 3.6693 2.8720 3.6890 2.9495 2.8468 2.7384 1.8398 1.4275 1.3985 1.6624 1.7628 1.4640 1.6665 1.3269 1.5321 1.6508 1.2351 1.3087 1.2012 1.3585 1.6506 1.6981 1.7805 1.0890 1.1157 1.0980 1.9019 1.3138 2.2372 2.0531 3.6921 3.9345 1.0797 1.0612 1.0599 1.0846 1.0616 1.0991 1.1037 1.1031 1.0448 1.0638 1.0457 1.0640 1.0775 1.0987 1.1004 0.0007 0.0025 0.0050 0.0076 0.0091 0.0167 0.0180 0.0193 0.0443 0.0531 0.1388 0.0469 0.0413 0.1057 0.1589 0.1367 0.1756 0.2125 0.2391 0.3297 0.4714 0.4606 0.2085 0.4356 0.3833 0.3306 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