Gaussian 09 GINC-KIMIK2151 CBGUSER 000154198 EM64L-G09RevD.01 1-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 248.15339999999986 0 1 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22716.inp" -scrdir="/scratch/" chk=000154198.chk nprocshared=12 mem=21GB #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 000154198 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 6 6 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 9 34 5 19 5 8 10 7 17 9 20 21 12 22 11 23 24 13 25 26 14 15 16 27 28 17 29 18 30 31 32 33 19 19 35 1.4269 0.9724 1.2369 1.2831 1.3192 1.4723 1.4582 1.0867 1.3855 1.5335 1.1002 1.1002 1.5129 1.0965 1.5277 1.0994 1.0986 1.5291 1.0977 1.0972 1.3843 1.3842 1.5202 1.0963 1.0962 1.3948 1.0868 1.3949 1.0855 1.0945 1.0947 1.0948 1.3947 1.3949 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 5 5 8 2 4 4 4 9 9 20 1 1 1 8 8 12 4 4 4 11 11 23 10 10 10 13 13 25 9 9 14 11 11 11 16 16 27 12 12 17 12 12 18 13 13 13 31 31 32 6 6 14 15 15 19 3 3 17 1 4 4 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 34 8 10 10 4 9 20 21 20 21 21 8 12 22 12 22 22 11 23 24 23 24 24 13 25 26 25 26 26 14 15 15 16 27 28 27 28 28 17 29 29 18 30 30 31 32 33 32 33 33 14 19 19 19 35 35 17 18 18 107.4877 113.7036 112.3124 109.7309 111.5116 110.8388 111.6156 111.7214 108.909 110.2103 103.2803 110.2856 108.2117 106.4488 111.4876 110.1198 110.1451 110.3238 112.1193 110.9721 111.0023 106.4701 105.7202 111.1874 109.857 110.2744 109.3771 108.9752 107.0728 119.2537 119.1904 121.5557 111.5124 109.8725 109.8896 109.0545 109.1807 107.2278 119.2195 120.9022 119.8783 119.2139 121.9318 118.8472 110.2662 111.0187 110.9867 108.0732 108.0782 108.3113 118.0281 121.9637 120.0083 120.0074 118.4372 121.5551 120.9792 119.0255 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 7 7 6 6 17 17 13 13 -1 -2 180.0067 estimate D2E/DX2|estimate D2E/DX2 180.0098 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 34 34 34 8 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 20 20 20 21 21 21 1 1 8 8 22 22 4 4 4 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 15 15 9 9 14 14 11 11 11 27 27 27 28 28 28 12 12 29 29 12 12 30 30 6 6 14 14 15 15 35 35 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 9 9 9 5 5 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 12 22 2 2 9 20 21 9 20 21 11 23 24 11 23 24 1 12 22 1 12 22 1 12 22 14 15 14 15 14 15 13 25 26 13 25 26 13 25 26 16 27 28 16 27 28 16 27 28 17 29 17 29 18 30 18 30 31 32 33 31 32 33 31 32 33 6 19 6 19 19 35 19 35 3 18 3 18 3 17 3 17 57.591 179.7808 -61.8488 84.6395 -149.9997 -144.4796 -22.892 92.1849 88.796 -149.6163 -34.5394 83.8972 -40.3737 -158.3437 -148.5977 87.1314 -30.8386 -179.7804 59.9818 -62.5925 57.0558 -63.182 174.2437 -55.5789 -175.8167 61.609 116.1592 -63.6711 -122.3903 57.7794 0.1695 -179.6608 179.1294 57.9098 -59.8762 -55.9597 -177.1793 65.0346 58.6315 -62.5881 179.6258 178.5512 57.5135 -60.2402 -59.9486 179.0137 61.26 56.7971 -64.2406 178.0057 -179.8206 0.2196 0.0055 -179.9543 179.8242 0.8128 -0.002 -179.0134 179.8851 -60.3691 60.1537 -58.6013 61.1445 -178.3327 58.2647 178.0105 -61.4668 179.987 -0.0062 -0.0528 179.954 -0.0007 -179.8147 179.0414 -0.7726 0.0558 -179.9894 -179.9513 0.0035 179.9557 0.0 -0.2363 179.808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9513 LenP2D= 30638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.33D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00212 0.00327 0.00409 0.00435 0.00445 0.00901 0.01066 0.01259 0.01692 0.02080 0.02153 0.02161 0.02184 0.02200 0.02248 0.02361 0.02646 0.02955 0.03597 0.03700 0.04059 0.04602 0.04715 0.04873 0.04893 0.04936 0.05472 0.05546 0.05588 0.05600 0.06855 0.08108 0.08234 0.08379 0.09792 0.09984 0.10358 0.12041 0.12277 0.13151 0.13417 0.15564 0.15860 0.15952 0.16002 0.16005 0.16011 0.16171 0.18138 0.19722 0.21361 0.21787 0.21902 0.22170 0.22647 0.23266 0.24046 0.24486 0.25093 0.25375 0.26537 0.28692 0.29476 0.29916 0.30398 0.30443 0.31678 0.33091 0.33662 0.33803 0.33880 0.33963 0.34041 0.34080 0.34115 0.34257 0.34272 0.34299 0.34374 0.34914 0.35209 0.35263 0.35961 0.38267 0.41084 0.41989 0.42812 0.43417 0.44573 0.46567 0.47018 0.48386 0.51891 0.53241 0.55550 0.72287 0.87831 1.70941 RFO step: Lambda=-1.00825609D-08. 1 2 3 0.00187112 0.00000117 0.00000000 0.00000062 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.79656 1.87540 2.42498 2.40895 2.64313 2.78256 2.78752 2.22678 2.53171 2.95760 2.09172 2.09431 2.86141 2.09721 2.92054 2.08800 2.09709 2.92237 2.09537 2.09299 2.61799 2.73699 2.91686 2.09457 2.09616 2.71449 2.07048 2.61298 2.06826 2.08776 2.09002 2.09079 2.86564 2.76088 2.06802 1.91177 2.12418 1.99398 2.15415 2.00620 2.02483 1.86610 1.88579 1.88259 1.89907 1.90274 1.87686 1.85700 1.91869 1.99806 1.90406 1.90779 2.00775 1.84127 1.90329 1.91503 1.91103 1.88070 1.94231 1.92769 1.90479 1.89960 1.91669 1.87143 2.10855 2.09630 2.07826 1.96508 1.90648 1.90939 1.91175 1.91131 1.85667 2.08962 2.11688 2.07663 2.13714 2.06263 2.08328 1.94177 1.93832 1.94039 1.87993 1.88006 1.88062 2.13946 1.99049 2.15319 2.14887 2.11800 2.01624 2.13888 2.18513 1.95917 3.39484 3.31056 1.02108 -3.11373 -1.04983 0.06904 3.05771 -1.76012 0.34035 2.38618 1.54865 -2.63406 -0.58824 2.03896 -0.07404 -2.08995 -1.25853 2.91165 0.89575 3.03985 0.98067 -1.16304 0.94829 -1.11088 3.02858 -1.11347 3.11055 0.96683 2.18910 -0.93911 -2.02366 1.13132 0.11804 -3.01017 -3.06717 1.10406 -0.94913 -0.99490 -3.10685 1.12314 1.06585 -1.04610 -3.09930 -3.13055 1.02471 -1.00113 -1.00222 -3.13014 1.12720 1.04155 -1.08636 -3.11221 -3.13529 -0.00635 -0.00695 3.12199 3.12125 -0.00293 -0.00718 -3.13137 -3.14134 -1.04744 1.04640 -1.01640 1.07749 -3.11185 1.01351 3.10740 -1.08194 -3.13817 0.01480 0.01578 -3.11444 0.01411 -3.14076 3.13810 -0.01677 -0.00063 -3.13920 3.13048 -0.00810 3.13852 -0.00619 0.00949 -3.13521 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00011 0.00002 0.00000 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 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-0.00010 -0.00007 -0.00009 -0.00010 -0.00007 -0.00009 0.00025 0.00020 0.00003 -0.00002 -0.00023 -0.00023 -0.00001 -0.00002 -0.00018 -0.00016 -0.00017 -0.00021 -0.00019 -0.00020 -0.00020 -0.00018 -0.00019 -0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 0.00007 0.00004 0.00006 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00007 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00003 0.00004 -0.00001 0.00000 0.00009 -0.00007 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 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0.00021 0.00020 0.00018 0.00008 0.00010 0.00008 0.00013 0.00015 0.00013 0.00015 0.00017 0.00015 0.00015 0.00021 -0.00001 0.00004 -0.00014 -0.00029 0.00002 -0.00013 -0.00021 -0.00020 -0.00020 -0.00024 -0.00022 -0.00023 -0.00021 -0.00020 -0.00020 0.00005 0.00008 -0.00001 0.00002 -0.00010 -0.00014 0.00005 0.00001 0.00011 -0.00011 0.00008 -0.00014 -0.00008 0.00015 -0.00004 0.00019 2.79661 1.87541 2.42501 2.40893 2.64305 2.78259 2.78750 2.22675 2.53166 2.95757 2.09171 2.09430 2.86141 2.09722 2.92056 2.08802 2.09708 2.92238 2.09538 2.09298 2.61797 2.73705 2.91686 2.09457 2.09616 2.71458 2.07049 2.61296 2.06824 2.08776 2.09002 2.09079 2.86555 2.76094 2.06803 1.91176 2.12421 1.99400 2.15412 2.00620 2.02491 1.86608 1.88577 1.88258 1.89903 1.90273 1.87683 1.85695 1.91867 1.99819 1.90407 1.90774 2.00780 1.84133 1.90320 1.91495 1.91108 1.88071 1.94229 1.92774 1.90474 1.89959 1.91671 1.87145 2.10849 2.09636 2.07826 1.96507 1.90647 1.90940 1.91175 1.91131 1.85669 2.08965 2.11684 2.07662 2.13708 2.06271 2.08327 1.94179 1.93831 1.94038 1.87993 1.88005 1.88063 2.13923 1.99075 2.15315 2.14893 2.11801 2.01618 2.13894 2.18507 1.95917 3.39424 3.31041 1.02203 -3.11267 -1.04888 0.06913 3.05800 -1.76043 0.34007 2.38587 1.54812 -2.63456 -0.58877 2.03789 -0.07508 -2.09098 -1.25939 2.91082 0.89492 3.03936 0.98020 -1.16356 0.94778 -1.11139 3.02804 -1.11395 3.11007 0.96632 2.18812 -0.93992 -2.02463 1.13051 0.11714 -3.01090 -3.06700 1.10422 -0.94900 -0.99468 -3.10664 1.12333 1.06606 -1.04590 -3.09912 -3.13047 1.02481 -1.00105 -1.00210 -3.13000 1.12733 1.04171 -1.08619 -3.11205 -3.13514 -0.00614 -0.00696 3.12204 3.12111 -0.00322 -0.00716 -3.13150 -3.14155 -1.04764 1.04620 -1.01664 1.07727 -3.11208 1.01330 3.10721 -1.08214 -3.13812 0.01488 0.01578 -3.11442 0.01402 -3.14090 3.13816 -0.01676 -0.00052 -3.13931 3.13056 -0.00824 3.13844 -0.00604 0.00945 -3.13503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.007985 0.001871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.316417e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 6 6 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 9 34 5 19 5 8 10 7 17 9 20 21 12 22 11 23 24 13 25 26 14 15 16 27 28 17 29 18 30 31 32 33 19 19 35 1.4799 0.9924 1.2832 1.2748 1.3987 1.4725 1.4751 1.1784 1.3397 1.5651 1.1069 1.1083 1.5142 1.1098 1.5455 1.1049 1.1097 1.5464 1.1088 1.1076 1.3854 1.4484 1.5435 1.1084 1.1092 1.4364 1.0957 1.3827 1.0945 1.1048 1.106 1.1064 1.5164 1.461 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 5 5 8 2 4 4 4 9 9 20 1 1 1 8 8 12 4 4 4 11 11 23 10 10 10 13 13 25 9 9 14 11 11 11 16 16 27 12 12 17 12 12 18 13 13 13 31 31 32 6 6 14 15 15 19 3 3 17 1 4 4 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 34 8 10 10 4 9 20 21 20 21 21 8 12 22 12 22 22 11 23 24 23 24 24 13 25 26 25 26 26 14 15 15 16 27 28 27 28 28 17 29 29 18 30 30 31 32 33 32 33 33 14 19 19 19 35 35 17 18 18 109.5364 121.7063 114.2465 123.4236 114.9467 116.0142 106.9198 108.0476 107.8642 108.8084 109.0187 107.5362 106.3982 109.9327 114.4805 109.0947 109.3085 115.0357 105.4969 109.0505 109.7231 109.4938 107.7563 111.2861 110.4486 109.1364 108.8388 109.8184 107.2251 120.8111 120.1092 119.0754 112.5906 109.2334 109.4001 109.5351 109.5101 106.3792 119.7261 121.288 118.9819 122.4491 118.1802 119.3632 111.2555 111.0575 111.1762 107.712 107.7192 107.7518 122.5818 114.0466 123.3687 123.1213 121.3527 115.522 122.5488 125.1989 112.252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 7 6 17 13 -1 194.5101 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 34 34 34 8 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 20 20 20 21 21 21 1 1 8 8 22 22 4 4 4 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 15 15 9 9 14 14 11 11 11 27 27 27 28 28 28 12 12 29 29 12 12 30 30 6 6 14 14 15 15 35 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 9 9 9 5 5 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 12 22 2 2 9 20 21 9 20 21 11 23 24 11 23 24 1 12 22 1 12 22 1 12 22 14 15 14 15 14 15 13 25 26 13 25 26 13 25 26 16 27 28 16 27 28 16 27 28 17 29 17 29 18 30 18 30 31 32 33 31 32 33 31 32 33 6 19 6 19 19 35 19 35 3 18 3 18 3 17 3 58.5037 -178.4034 -60.1509 3.9554 175.194 -100.8475 19.5005 136.7178 88.7313 -150.9207 -33.7034 116.8237 -4.2423 -119.7451 -72.1085 166.8255 51.3227 174.1705 56.1885 -66.6374 54.333 -63.649 173.525 -63.7969 178.2212 55.3952 125.4262 -53.8068 -115.9471 64.8199 6.7632 -172.4698 -175.7362 63.2582 -54.3814 -57.0038 -178.0095 64.3509 61.0685 -59.9372 -177.5768 -179.3676 58.7117 -57.3606 -57.4233 -179.344 64.5837 59.6766 -62.2441 -178.3164 -179.6391 -0.3639 -0.3983 178.8769 178.8347 -0.1681 -0.4115 -179.4144 -179.9854 -60.0141 59.9544 -58.2357 61.7356 -178.2959 58.0698 178.0411 -61.9904 -179.8037 0.8478 0.9044 -178.4442 0.8086 -179.9524 179.8001 -0.9609 -0.0359 -179.863 179.3631 -0.464 179.8238 -0.3546 0.5439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15339999999986 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.955769 0.000000 6.156571 5.660681 0.000000 3.725688 2.113496 6.195449 0.000000 4.698204 1.236856 6.521234 1.319240 0.000000 5.705643 5.966489 2.789674 5.630277 6.382107 0.000000 6.657950 6.882653 3.508494 6.502643 7.263719 1.086655 0.000000 2.430022 2.905748 6.288715 1.472338 2.338773 5.889037 6.847876 0.000000 1.426907 3.879621 5.563967 2.475047 3.581158 4.883271 5.832536 1.533513 0.000000 4.393464 3.353284 7.276117 1.458158 2.308089 6.218335 6.944527 2.396582 3.186867 0.000000 5.497557 3.846425 7.211924 2.451036 3.060782 5.849445 6.395435 3.679910 4.154651 1.527717 0.000000 2.382113 3.680222 4.051044 2.959205 3.842761 3.649338 4.684275 2.518012 1.512945 3.954024 4.531657 0.000000 6.490902 5.308111 8.558424 3.806944 4.408131 6.887544 7.279059 4.854912 5.261878 2.522047 1.529120 5.821046 0.000000 3.418227 4.409129 3.592219 3.639501 4.589372 2.383563 3.361299 3.593018 2.500419 4.346526 4.486375 1.384268 5.666011 0.000000 2.963500 3.492846 3.577685 3.537309 4.013270 4.174761 5.261192 3.036239 2.499530 4.813393 5.456668 1.384171 6.863784 2.416109 0.000000 7.718343 6.165950 8.888261 4.971662 5.453283 7.050855 7.241613 6.143592 6.425155 3.875615 2.520762 6.732709 1.520243 6.320618 7.761480 0.000000 4.579199 4.900460 2.331072 4.650901 5.368240 1.385526 2.472181 4.747179 3.781948 5.468714 5.396145 2.397232 6.617684 1.394804 2.789781 7.047377 0.000000 4.250656 4.095662 2.308417 4.571385 4.884912 3.696623 4.742463 4.341128 3.781406 5.846623 6.226145 2.397178 7.668115 2.789672 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13232 0.85944 0.94525 0.91538 1.13115 1.16373 1.16400 0.37358 0.35980 0.37139 1.13268 0.85890 0.99153 0.91416 1.12009 0.99344 1.20149 0.26500 0.34480 0.36577 1.13250 0.85921 0.96821 0.87231 1.02411 1.28182 1.06719 0.29102 0.44123 0.35664 1.15937 0.83060 0.85564 0.69853 1.10099 1.03552 0.91239 0.23327 0.22920 -0.04426 1.16022 0.82974 0.94844 0.85998 1.10590 0.77084 0.89336 0.14207 0.20054 0.05853 1.15948 0.83042 0.89844 0.49682 0.98419 1.05786 0.99385 0.26727 0.02485 0.27825 1.16041 0.82945 0.95796 0.81231 0.81652 1.03484 0.85528 0.14655 0.14347 0.16299 1.17430 0.81407 0.73598 0.65156 0.92137 0.86009 0.87097 0.15468 0.16469 0.17538 1.17437 0.81392 0.74393 0.59770 0.89038 0.84125 0.85140 0.13889 0.08358 0.13442 1.17428 0.81411 0.73684 0.62072 0.85312 0.89260 0.91597 0.11926 0.10117 0.18185 1.17426 0.81418 0.72729 0.60132 0.90101 0.85835 0.91880 0.12375 0.05516 0.18458 1.17426 0.81395 0.75642 0.32281 0.86497 0.91665 0.85915 -0.04616 -0.33458 -0.03626 1.17425 0.81429 0.72538 0.58963 0.89323 0.87830 0.90692 0.13995 0.06879 0.16545 1.17429 0.81396 0.74992 0.57113 0.86347 0.93915 0.84922 0.20157 0.24887 0.23892 1.17436 0.81394 0.75847 0.53861 0.86650 0.94713 0.81662 0.11257 0.18174 0.13835 1.17421 0.81434 0.72659 0.67215 0.92587 0.87755 0.92136 0.22547 0.13734 0.21793 1.17414 0.81396 0.76101 0.23857 0.96281 0.74045 0.96986 0.00910 0.02182 0.06407 1.17433 0.81399 0.75486 0.53935 0.87885 0.91185 0.84657 0.11554 0.08798 0.20000 1.17436 0.81381 0.78975 0.24157 0.83790 0.93567 0.81827 0.11634 0.09153 0.14354 0.51256 0.21315 0.51835 0.25235 0.52663 0.26953 0.51356 0.24028 0.51868 0.27933 0.51635 0.27957 0.51595 0.26478 0.51860 0.27665 0.51950 0.28750 0.51792 0.23115 0.51904 0.23692 0.51547 0.26281 0.51467 0.26602 0.51535 0.27330 0.50022 0.16028 0.51099 0.21993 -6.6798 -0.2970 5.9081 8.9226 -125.9562 -104.3883 -119.2080 0.6443 -1.4283 1.5127 -9.4387 12.1292 -2.6905 0.6443 -1.4283 1.5127 -68.7510 36.2517 22.3742 7.6992 14.9900 46.8414 -0.2608 -5.6696 5.5705 -37.1346 -5110.1019 -2257.9608 -913.4587 4.7341 183.5514 -112.1063 8.8880 -16.7912 42.4246 -1158.0501 -1008.5054 -508.4367 -30.0091 -61.0666 -41.1687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15339999999986 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.477750 0.000000 6.298948 5.608155 0.000000 3.810009 2.262097 6.538439 0.000000 4.689081 1.283245 6.125097 1.398684 0.000000 5.846244 5.846712 2.752218 5.789153 5.802004 0.000000 6.998215 6.875783 3.180155 6.843463 6.794245 1.178363 0.000000 2.456684 2.716545 6.549739 1.472467 2.507847 5.965051 7.107626 0.000000 1.479876 3.587421 5.746005 2.576663 3.521291 4.956945 6.114304 1.565092 0.000000 4.780809 3.572402 7.527705 1.475093 2.413870 6.323856 7.270285 2.595547 3.499529 0.000000 4.917581 4.624081 7.401169 2.548312 3.536628 5.681583 6.533564 3.325420 3.574006 1.545481 0.000000 2.397504 3.374359 4.232389 3.110780 3.543386 3.678465 4.856649 2.589660 1.514191 4.169091 4.147528 0.000000 6.341510 5.948755 8.707488 3.893912 4.752542 6.773178 7.469245 4.748693 5.067477 2.552505 1.546449 5.670514 0.000000 3.516746 4.207819 3.758449 3.762236 4.138174 2.435336 3.593694 3.630167 2.522105 4.484171 4.045992 1.385383 5.434121 0.000000 2.924452 3.120327 3.680922 3.788828 3.789548 4.139846 5.267360 3.229270 2.567258 5.095553 5.368534 1.448352 6.905074 2.442782 0.000000 6.955087 7.128988 9.005700 5.115840 6.000417 6.722427 7.258547 5.796308 5.744911 3.937158 2.570586 6.234613 1.543535 5.718735 7.583456 0.000000 4.678757 4.739648 2.450438 4.825569 4.847995 1.339722 2.490752 4.838736 3.840206 5.594677 5.191877 2.440531 6.490893 1.436445 2.801566 6.692679 0.000000 4.219213 3.806348 2.430346 4.837556 4.555308 3.670867 4.652997 4.522930 3.851643 6.089632 6.278060 2.481682 7.765840 2.863847 1.382731 8.348761 2.472248 0.000000 5.063789 4.638858 1.274760 5.385801 5.116090 2.397935 3.256004 5.308778 4.471511 6.412564 6.311658 2.958204 7.688633 2.599836 2.500829 8.057287 1.516432 1.460996 0.000000 2.625365 2.262299 6.453796 2.083757 2.561470 6.342781 7.499856 1.106888 2.176597 3.422434 4.342356 2.851607 5.757174 4.091792 2.960171 6.859746 5.109035 4.229175 5.260467 0.000000 2.719065 3.636615 7.610584 2.099415 3.295312 6.876286 8.006957 1.108264 2.190025 2.715824 3.447308 3.520150 4.672992 4.499357 4.231501 5.744654 5.800753 5.566368 6.355869 1.803600 0.000000 2.131078 4.387321 6.221783 2.894051 4.037149 4.929010 6.018306 2.194897 1.109796 3.352124 2.989974 2.153071 4.374280 2.598010 3.474035 4.857087 4.030442 4.630124 4.974502 3.089953 2.484765 0.000000 5.734595 3.631513 7.728369 2.065844 2.355716 6.611799 7.472274 3.443218 4.413556 1.104924 2.182187 4.845810 2.770381 5.055702 5.628553 4.218922 5.974769 6.467077 6.715371 4.079639 3.672309 4.347101 0.000000 4.975313 4.192024 8.495962 2.115660 3.141721 7.321621 8.292953 2.830784 3.912502 1.109734 2.182814 4.872162 2.801569 5.340058 5.776670 4.232396 6.543986 6.890103 7.339119 3.626371 2.508533 3.735345 1.788925 0.000000 4.240271 4.987499 7.473838 2.855660 4.076018 5.700834 6.608346 3.116649 3.055740 2.194401 1.108822 3.871371 2.174487 3.845364 5.205404 2.785484 5.149111 6.224960 6.318893 4.215302 3.078953 2.237105 3.104456 2.527755 0.000000 5.044716 4.469585 6.521779 2.768982 3.458710 4.698071 5.496959 3.623789 3.606010 2.176575 1.107564 3.759491 2.186232 3.363497 4.963310 2.818142 4.333531 5.677656 5.510922 4.551172 4.039384 3.092321 2.537617 3.093516 1.784243 0.000000 7.076263 5.964938 8.850578 4.141623 4.705799 7.014026 7.636700 5.249707 5.722895 2.778032 2.179300 6.163871 1.108398 5.890615 7.284012 2.180646 6.793348 8.038308 7.913732 6.158196 5.283143 5.165293 2.535569 3.141279 3.089347 2.529033 0.000000 6.523823 6.337965 9.571122 4.179422 5.151535 7.729269 8.481940 4.897935 5.389101 2.770103 2.182086 6.229230 1.109242 6.181714 7.442218 2.180950 7.343163 8.425770 8.493180 5.894896 4.575321 4.707350 3.075217 2.559001 2.533722 3.099308 1.775493 0.000000 3.839720 4.849267 4.634834 3.899493 4.509437 2.694217 3.705095 3.867780 2.754173 4.269909 3.478311 2.167107 4.725942 1.095653 3.451842 4.801786 2.188377 3.959131 3.577303 4.570220 4.554683 2.362664 4.897392 5.092939 3.183931 2.792276 5.278283 5.505502 0.000000 2.733128 3.005627 4.569234 3.876526 3.874973 5.234300 6.359635 3.082053 2.746581 5.290663 5.798947 2.189245 7.340134 3.419693 1.094475 8.153053 3.895834 2.143353 3.482430 2.484283 3.981217 3.812341 5.852288 5.809311 5.601149 5.571297 7.733946 7.742738 4.342274 0.000000 8.000816 8.054043 10.020225 6.037290 6.874222 7.696155 8.149460 6.775685 6.812032 4.747582 3.532847 7.331892 2.199887 6.808866 8.669225 1.104796 7.740252 9.424623 9.107165 7.831623 6.648498 5.923486 4.892990 4.917377 3.801643 3.830291 2.525214 2.524195 5.886416 9.223466 0.000000 7.089539 7.087221 8.341532 5.281961 6.010390 5.946543 6.366031 6.023187 5.811393 4.271172 2.838485 6.032003 2.198291 5.300932 7.354242 1.105992 6.092143 7.958250 7.492490 7.047374 6.164350 4.960729 4.458941 4.806924 3.149418 2.635400 2.545321 3.107732 4.366972 8.046593 1.785294 0.000000 6.531854 7.405256 9.104098 5.311350 6.367396 6.776848 7.361056 5.715973 5.478313 4.266362 2.840005 6.096355 2.200097 5.621268 7.509408 1.106396 6.700120 8.349173 8.102854 6.815904 5.564810 4.475719 4.789508 4.446888 2.600831 3.188448 3.108671 2.549010 4.636906 8.052876 1.785702 1.787038 0.000000 0.992420 4.979833 7.281177 4.037380 5.073733 6.701837 7.844106 2.618592 2.038918 4.833771 5.009801 3.273384 6.317191 4.331849 3.864070 6.957765 5.579603 5.187777 6.038036 2.874241 2.454108 2.405916 5.853205 4.807026 4.239458 5.340115 7.120110 6.333298 4.488253 3.562095 7.947472 7.240361 6.460560 0.000000 4.918213 4.190051 2.667864 5.588493 5.141225 4.550805 5.417544 5.247405 4.731189 6.918282 7.247255 3.478565 8.738900 3.958189 2.164298 9.388772 3.464233 1.094349 2.170220 4.755754 6.275219 5.600349 7.233751 7.681199 7.225819 6.674039 8.963381 9.370664 5.053473 2.488921 10.457335 9.006443 9.411863 5.859205 0.000000 0.4283000 0.2404935 0.1915805 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= 216 216 217 217 217 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9507 LenP2D= 30630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.01D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -909.618105659788 -907.320988272691 2.297117387097 -905.863134976214 1.457853296477 -907.375251611918 -1.512116635704 -910.040202566340 -2.664950954422 -910.057788390168 -0.017585823828 -910.132295876455 -0.074507486287 -910.155147166529 -0.022851290074 -910.161601118530 -0.006453952000 -910.161875161821 -0.000274043291 -910.162534789651 -0.000659627830 -910.162689604401 -0.000154814750 -910.162724034665 -0.000034430264 -910.162727892340 -0.000003857675 -910.162761608116 -0.000033715776 -910.162760877128 0.000000730988 -910.162761879575 -0.000001002447 -910.162761972476 -0.000000092901 -910.162762073611 -0.000000101135 -910.162762089153 -0.000000015542 -910.162762094257 -0.000000005104 -910.162762094307 -0.000000000050 -910.162762094312 -0.000000000005 -910.162762094347 -0.000000000035 -910.162762094 24 9.078239985353e+02 -4.976980635409e+03 1.733025925833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312083021. IVT= 170468 IEndB= 170468 NGot= 2818572288 MDV= 2512033940 LenX= 2512033940 LenY= 2511984215 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62802627e+00 -1.16835902e-01 2.32441286e+00 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020586969 0.019457835 0.007366233 0.047314155 0.026239409 -0.041917072 0.021039519 -0.015222015 -0.011574923 -0.002469556 -0.008300499 0.100348046 -0.056877233 -0.004481186 -0.067465937 -0.051586221 0.242152459 -0.037461380 0.051502613 -0.216951692 0.029206886 0.026002840 0.009556678 0.004839261 0.000633255 -0.016571462 -0.009986908 -0.012423970 -0.017819811 0.004281557 -0.007208353 0.000853201 -0.000186891 -0.033556971 -0.018965633 0.034835551 0.001902416 0.000004144 -0.002286364 -0.024037129 0.006479454 0.016923694 0.036572305 0.013290468 -0.032019338 -0.003432760 -0.004436244 0.001409767 -0.017987494 -0.051068712 0.030635952 -0.035433791 0.053371384 0.012330721 0.063075381 -0.013182493 -0.046754741 0.005083989 -0.002259648 -0.005888527 -0.010274292 -0.001642124 0.004124227 -0.006683725 -0.012371593 -0.001489839 -0.005565149 0.004139450 -0.005945702 0.005157574 0.004371291 0.004207195 0.006420381 -0.001319076 0.000679044 0.000589199 0.000753088 -0.006664820 -0.006280551 0.005008819 -0.000588087 -0.000004526 0.001486381 0.008591842 -0.004605237 -0.001540313 0.004593663 -0.003361380 0.005238551 0.001172194 -0.004992520 -0.005497648 0.001739572 -0.000503876 -0.001200405 -0.006841905 0.005564609 -0.004606422 0.000707527 -0.010330685 0.011081789 0.012340564 0.006170213 -0.006047424 -0.003261064 0.242152459 0.039208299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.266365156670 -910.266384779835 -0.000019623165 -910.266381660034 0.000003119801 -910.266384964718 -0.000003304684 -910.266385064466 -0.000000099747 -910.266385071823 -0.000000007357 -910.266385083020 -0.000000011197 -910.266385083392 -0.000000000373 -910.266385083449 -0.000000000056 -910.266385083452 -0.000000000003 -910.266385083 10 9.060298676373e+02 -4.944174429008e+03 1.717857326982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312083021. IVT= 170468 IEndB= 170468 NGot= 2818572288 MDV= 2512033940 LenX= 2512033940 LenY= 2511984215 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785170 -18.784594 -18.745468 -14.159013 -14.127270 -14.116217 -14.076771 -9.991169 -9.986583 -9.985200 -9.960714 -9.958178 -9.944256 -9.933239 -9.926961 -9.921055 -9.915895 -9.915046 -9.900763 -1.056778 -1.046954 -0.953136 -0.939434 -0.888725 -0.825953 -0.772906 -0.745774 -0.723943 -0.692716 -0.684780 -0.646484 -0.615384 -0.603530 -0.562927 -0.545752 -0.539637 -0.507986 -0.494343 -0.471615 -0.468921 -0.461716 -0.459752 -0.444028 -0.440362 -0.430883 -0.420095 -0.406330 -0.401342 -0.398324 -0.389932 -0.387687 -0.369577 -0.364732 -0.359832 -0.355055 -0.342843 -0.340386 -0.333192 -0.330251 -0.320416 -0.316592 -0.306662 -0.301596 -0.300650 -0.256506 -0.254238 -0.230980 -0.210767 -0.199301 -0.194782 -0.134417 -0.119872 -0.099381 -0.041207 -0.027213 0.016518 0.051917 0.055999 0.065565 0.068579 0.082399 0.082878 0.090849 0.104620 0.110391 0.113263 0.122364 0.125872 0.127660 0.135770 0.141662 0.148301 0.152472 0.155868 0.163836 0.168511 0.171034 0.178023 0.186148 0.193605 0.197393 0.203870 0.212513 0.215691 0.225450 0.237582 0.241228 0.244767 0.250867 0.259169 0.270327 0.274760 0.289130 0.300203 0.307156 0.314270 0.319575 0.323549 0.326317 0.336536 0.340796 0.346183 0.363154 0.367245 0.368367 0.377258 0.385211 0.388812 0.393722 0.404302 0.411716 0.413657 0.426663 0.439676 0.442878 0.449037 0.455464 0.458274 0.465788 0.486960 0.492922 0.495618 0.508150 0.522482 0.532680 0.545165 0.558106 0.585278 0.593323 0.615134 0.625078 0.634218 0.643085 0.662067 0.671579 0.698776 0.722274 0.734158 0.738356 0.766318 0.773878 0.793681 0.796921 0.802785 0.817224 0.830017 0.849026 0.862684 0.884894 0.897933 0.920385 0.928734 0.946919 0.956537 0.965660 0.975575 1.001005 1.011702 1.017808 1.039800 1.064528 1.078574 1.085985 1.094584 1.105754 1.108117 1.133643 1.153863 1.154817 1.193129 1.226610 1.243021 1.259722 1.292947 1.322774 1.325464 1.361857 1.403134 1.461106 1.476569 1.636534 1.705100 1.725592 22.271954 22.457471 22.502989 22.545531 22.554902 22.569855 22.595149 22.603304 22.640231 22.654194 22.696707 22.753960 31.246194 31.302216 31.451843 31.491468 41.475052 41.499139 41.563495 29.118136 29.117013 29.117397 22.039850 22.048164 22.049424 22.045439 15.956057 15.959320 15.954248 15.956935 15.957835 15.953842 15.954197 15.954452 15.957649 15.958795 15.954205 15.957688 2.422727 2.456580 2.501912 2.589867 2.158210 1.888590 1.700309 1.413430 1.690272 1.701232 1.623605 1.753145 1.749860 1.644341 1.432055 1.243708 1.639969 1.765990 1.363376 1.436053 1.544466 1.427800 1.554207 1.748478 1.279557 1.360821 1.868557 1.567775 1.528207 1.300861 1.208906 1.379359 1.876633 1.459782 1.316562 1.303982 1.805288 1.540552 1.482094 1.638054 1.693997 1.336017 1.253697 1.679533 1.444562 1.319862 2.202642 2.100936 2.343605 1.756219 2.506042 2.275182 1.976171 2.496382 1.782151 1.810511 1.590615 1.302319 1.293592 1.367716 1.363769 1.809675 1.404575 1.732123 1.630312 1.695322 1.620707 1.284635 1.325941 1.389178 1.657846 1.803183 1.643674 1.547671 1.289464 1.191599 1.739598 1.387863 1.324616 1.525524 1.670473 1.744109 1.349303 1.543518 1.513642 1.920421 1.668181 1.489993 1.691406 1.640290 1.367278 1.445182 1.389618 1.509666 1.812158 1.521085 1.859257 1.610181 1.564208 1.582162 2.155231 1.900891 2.184928 2.417533 2.193898 1.940107 1.814987 1.957106 1.826384 2.131433 1.894195 1.775144 1.886147 1.979783 2.269069 2.161762 2.645052 2.364570 1.949899 1.861525 1.941115 1.991696 2.053792 2.093293 1.973359 2.567998 2.141502 2.071530 2.132428 2.355225 2.284306 2.245137 2.489490 2.554619 2.603001 2.680152 2.658032 2.312314 2.244581 2.401948 2.548194 2.441911 2.512817 2.484596 2.626059 2.656326 2.799828 2.823268 2.823315 2.922844 2.908795 2.936526 3.001981 2.823537 2.878456 2.950675 3.026385 2.824529 2.924753 2.605061 2.807565 2.583419 2.955856 2.776569 2.705838 2.880882 2.792316 2.630428 3.108435 2.600601 2.758396 3.149774 3.481263 3.234418 2.806204 3.087374 3.348763 3.267937 3.514780 3.100074 3.194843 4.691124 5.169708 4.881577 57.415359 57.414625 57.419334 57.405658 57.400910 57.401755 57.392147 57.387401 57.384069 57.378588 57.401776 57.383978 80.077574 80.086809 80.062493 80.058894 105.849615 105.846989 105.842530 9.060298676373D+02 PT11471.300S Fri Sep 1 05:42:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.416027 -0.187855 -0.294245 -0.011231 0.030362 0.008562 0.080227 -0.523092 -0.269841 -0.409906 -0.358683 0.708797 -0.356183 -0.650490 -0.348300 -0.692806 0.244202 -0.323321 0.037253 0.274289 0.229297 0.203840 0.246162 0.201985 0.204075 0.219262 0.204750 0.193007 0.250922 0.244038 0.221714 0.219306 0.211354 0.339501 0.269075 0.00000 -14.11622 -14.07677 -9.99117 -9.98658 -9.98520 -9.96071 -9.95818 -9.94426 -9.93324 -9.92696 -9.92106 -9.91589 -9.91505 -9.90076 -1.05678 -1.04695 -0.95314 -0.93943 -0.88873 -0.82595 -0.77291 -0.74577 -0.72394 -0.69272 -0.68478 -0.64648 -0.61538 -0.60353 -0.56293 -0.54575 -0.53964 -0.50799 -0.49434 -0.47161 -0.46892 -0.46172 -0.45975 -0.44403 -0.44036 -0.43088 -0.42010 -0.40633 -0.40134 -0.39832 -0.38993 -0.38769 -0.36958 -0.36473 -0.35983 -0.35505 -0.34284 -0.34039 -0.33319 -0.33025 -0.32042 -0.31659 -0.30666 -0.30160 -0.30065 -0.25651 -0.25424 -0.23098 -0.21077 -0.19930 -0.19478 -0.13442 -0.11987 -0.09938 -0.04121 -0.02721 0.01652 0.05192 0.05600 0.06557 0.06858 0.08240 0.08288 0.09085 0.10462 0.11039 0.11326 0.12236 0.12587 0.12766 0.13577 0.14166 0.14830 0.15247 0.15587 0.16384 0.16851 0.17103 0.17802 0.18615 0.19360 0.19739 0.20387 0.21251 0.21569 0.22545 0.23758 0.24123 0.24477 0.25087 0.25917 0.27033 0.27476 0.28913 0.30020 0.30716 0.31427 0.31957 0.32355 0.32632 0.33654 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13240 0.85940 0.94775 0.93073 1.12515 1.20362 1.09607 0.39381 0.41816 0.32686 1.13272 0.85893 0.98777 0.93404 0.96961 0.97901 1.35324 0.26511 0.30573 0.47391 1.13255 0.85914 0.97623 0.86965 1.04976 1.27263 1.03746 0.28372 0.40991 0.33215 1.15943 0.83079 0.84628 0.69236 1.02739 1.06888 0.90879 0.21363 0.28700 0.02326 1.16053 0.82956 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-2.79708334e-01 2.20588639e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9290 -0.7109 5.6068 9.7371 -119.2971 -111.2381 -120.7579 4.1977 0.5936 4.9528 -2.1994 5.8596 -3.6602 4.1977 0.5936 4.9528 -84.6098 16.7411 69.0643 0.7570 27.7412 56.2240 -15.6339 -3.1279 37.0707 -32.7851 -4907.4205 -2340.4332 -979.2965 68.6239 501.2212 4.2432 0.2823 284.6692 47.0555 -1142.8328 -1027.8327 -558.2071 -54.8519 82.6565 -28.8607 0 -910.2663851 9.075E-9 7.969E-6 -1.6351806,4.3564357,-2.7212552,3.1208739,0.4413169,3.6823162 C01 [X(C12H16N4O3)] -3.1195065 -0.2797083 2.2058864 @ 0.000002544 0.000012948 -0.000001110 0.000000375 -0.000002051 0.000008546 -0.000009527 0.000009647 -0.000002085 -0.000014757 0.000004940 -0.000003854 -0.000001683 0.000006433 -0.000000202 -0.000005362 -0.000009335 -0.000002409 -0.000010203 0.000018071 0.000001482 -0.000001240 0.000001764 0.000007114 -0.000003238 -0.000007442 -0.000003868 0.000007175 0.000013886 -0.000002301 0.000005228 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AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000154198 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15339999999986 0 1 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23369.inp" -scrdir="/scratch/" chk=000154198-Freq.chk nprocshared=8 mem=21GB #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 000154198 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000501 0.000094 0.085104 0.028741 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.617362e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1410.0208343510 222 520 222 70 70 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15339999999986 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.477751 0.000000 6.298948 5.608155 0.000000 3.810010 2.262098 6.538439 0.000000 4.689082 1.283245 6.125098 1.398685 0.000000 5.846244 5.846712 2.752218 5.789153 5.802004 0.000000 6.998215 6.875783 3.180155 6.843463 6.794245 1.178363 0.000000 2.456684 2.716545 6.549739 1.472467 2.507847 5.965050 7.107626 0.000000 1.479876 3.587422 5.746005 2.576663 3.521291 4.956944 6.114303 1.565093 0.000000 4.780809 3.572402 7.527705 1.475092 2.413870 6.323856 7.270285 2.595547 3.499529 0.000000 4.917581 4.624081 7.401169 2.548311 3.536627 5.681583 6.533564 3.325420 3.574006 1.545481 0.000000 2.397504 3.374359 4.232389 3.110780 3.543386 3.678465 4.856648 2.589660 1.514191 4.169091 4.147528 0.000000 6.341510 5.948755 8.707488 3.893911 4.752541 6.773178 7.469245 4.748693 5.067477 2.552505 1.546449 5.670513 0.000000 3.516745 4.207820 3.758450 3.762236 4.138174 2.435336 3.593694 3.630166 2.522104 4.484171 4.045992 1.385382 5.434120 0.000000 2.924452 3.120327 3.680922 3.788828 3.789548 4.139845 5.267359 3.229269 2.567258 5.095553 5.368533 1.448352 6.905073 2.442782 0.000000 6.955087 7.128989 9.005701 5.115840 6.000417 6.722427 7.258547 5.796308 5.744911 3.937159 2.570587 6.234613 1.543536 5.718735 7.583456 0.000000 4.678757 4.739648 2.450438 4.825569 4.847996 1.339721 2.490751 4.838736 3.840206 5.594677 5.191877 2.440531 6.490893 1.436446 2.801566 6.692679 0.000000 4.219213 3.806347 2.430346 4.837556 4.555309 3.670867 4.652996 4.522929 3.851642 6.089632 6.278060 2.481682 7.765840 2.863847 1.382730 8.348761 2.472248 0.000000 5.063789 4.638858 1.274760 5.385801 5.116090 2.397934 3.256003 5.308778 4.471511 6.412563 6.311657 2.958203 7.688632 2.599836 2.500828 8.057287 1.516431 1.460996 0.000000 2.625366 2.262299 6.453797 2.083757 2.561470 6.342782 7.499856 1.106888 2.176598 3.422434 4.342355 2.851608 5.757174 4.091792 2.960172 6.859746 5.109035 4.229176 5.260468 0.000000 2.719066 3.636615 7.610584 2.099415 3.295312 6.876286 8.006956 1.108264 2.190026 2.715823 3.447307 3.520150 4.672992 4.499357 4.231501 5.744655 5.800754 5.566368 6.355869 1.803599 0.000000 2.131078 4.387321 6.221784 2.894051 4.037149 4.929010 6.018306 2.194897 1.109796 3.352124 2.989974 2.153071 4.374280 2.598010 3.474036 4.857088 4.030443 4.630124 4.974503 3.089953 2.484766 0.000000 5.734595 3.631512 7.728369 2.065843 2.355715 6.611799 7.472274 3.443218 4.413555 1.104924 2.182187 4.845809 2.770381 5.055701 5.628552 4.218923 5.974769 6.467076 6.715371 4.079639 3.672308 4.347101 0.000000 4.975313 4.192024 8.495963 2.115661 3.141721 7.321622 8.292953 2.830784 3.912503 1.109734 2.182814 4.872162 2.801569 5.340058 5.776671 4.232397 6.543986 6.890103 7.339119 3.626371 2.508533 3.735346 1.788925 0.000000 4.240271 4.987500 7.473838 2.855659 4.076018 5.700835 6.608346 3.116649 3.055740 2.194401 1.108822 3.871371 2.174487 3.845364 5.205404 2.785484 5.149111 6.224960 6.318894 4.215302 3.078953 2.237105 3.104456 2.527756 0.000000 5.044715 4.469585 6.521779 2.768981 3.458709 4.698071 5.496959 3.623788 3.606009 2.176575 1.107564 3.759490 2.186232 3.363496 4.963309 2.818143 4.333531 5.677655 5.510921 4.551171 4.039384 3.092320 2.537617 3.093516 1.784244 0.000000 7.076263 5.964939 8.850578 4.141622 4.705799 7.014026 7.636700 5.249707 5.722895 2.778033 2.179300 6.163871 1.108398 5.890615 7.284012 2.180646 6.793348 8.038307 7.913731 6.158196 5.283143 5.165293 2.535569 3.141279 3.089347 2.529034 0.000000 6.523823 6.337964 9.571122 4.179421 5.151534 7.729268 8.481939 4.897935 5.389101 2.770102 2.182085 6.229229 1.109242 6.181713 7.442217 2.180951 7.343163 8.425769 8.493179 5.894895 4.575321 4.707350 3.075217 2.559001 2.533721 3.099308 1.775493 0.000000 3.839719 4.849267 4.634834 3.899492 4.509437 2.694218 3.705095 3.867779 2.754172 4.269908 3.478310 2.167106 4.725942 1.095653 3.451842 4.801786 2.188378 3.959131 3.577303 4.570220 4.554682 2.362664 4.897391 5.092939 3.183931 2.792276 5.278283 5.505501 0.000000 2.733129 3.005627 4.569234 3.876527 3.874974 5.234299 6.359635 3.082053 2.746582 5.290664 5.798947 2.189246 7.340135 3.419693 1.094476 8.153054 3.895834 2.143353 3.482430 2.484284 3.981217 3.812342 5.852288 5.809312 5.601150 5.571297 7.733947 7.742738 4.342274 0.000000 8.000816 8.054044 10.020225 6.037290 6.874223 7.696155 8.149460 6.775686 6.812032 4.747582 3.532848 7.331892 2.199888 6.808866 8.669226 1.104796 7.740252 9.424623 9.107165 7.831623 6.648498 5.923486 4.892991 4.917377 3.801643 3.830292 2.525214 2.524196 5.886416 9.223467 0.000000 7.089539 7.087221 8.341533 5.281960 6.010390 5.946543 6.366031 6.023187 5.811393 4.271172 2.838485 6.032002 2.198292 5.300932 7.354241 1.105992 6.092143 7.958249 7.492490 7.047374 6.164350 4.960729 4.458941 4.806924 3.149418 2.635400 2.545321 3.107732 4.366972 8.046593 1.785294 0.000000 6.531854 7.405256 9.104099 5.311350 6.367396 6.776848 7.361056 5.715974 5.478313 4.266362 2.840006 6.096355 2.200097 5.621268 7.509408 1.106395 6.700120 8.349173 8.102853 6.815905 5.564811 4.475720 4.789508 4.446889 2.600831 3.188449 3.108671 2.549010 4.636906 8.052876 1.785702 1.787037 0.000000 0.992420 4.979833 7.281178 4.037380 5.073733 6.701837 7.844105 2.618592 2.038918 4.833771 5.009801 3.273384 6.317191 4.331849 3.864071 6.957766 5.579604 5.187777 6.038036 2.874241 2.454108 2.405916 5.853205 4.807026 4.239458 5.340115 7.120110 6.333298 4.488253 3.562095 7.947473 7.240361 6.460560 0.000000 4.918212 4.190051 2.667864 5.588493 5.141225 4.550805 5.417543 5.247404 4.731188 6.918282 7.247255 3.478565 8.738900 3.958189 2.164298 9.388772 3.464233 1.094350 2.170220 4.755755 6.275219 5.600349 7.233751 7.681199 7.225819 6.674038 8.963381 9.370664 5.053473 2.488921 10.457335 9.006443 9.411863 5.859205 0.000000 C12H16N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15339999999986 AuxInfo=1/0/N:16,13,11,15,18,10,14,8,12,17,19,9,7,6,5,4,3,1,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.2,15.2,17.1,19.1/rA:35OO1O1NN2N2N1CCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;;s6;s4;s1s8;s4;s10;s9;s11;s12;s12;s13;s6s14;s15;s3s17s18;s8;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4283000 0.2404935 0.1915805 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= 10731 NPrTT= 55062 LenC2= 9507 LenP2D= 30630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.01D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 218 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -909.729983454478 -909.724287463396 0.005695991082 -909.727995736056 -0.003708272660 -906.890669768957 2.837325967099 -909.948516276312 -3.057846507355 -909.503951240197 0.444565036115 -910.185591378139 -0.681640137942 -910.239303250647 -0.053711872508 -910.258377910352 -0.019074659705 -910.265500555189 -0.007122644838 -910.266252174242 -0.000751619053 -910.266266808731 -0.000014634489 -910.266276188508 -0.000009379777 -910.266313012312 -0.000036823803 -910.266312527668 0.000000484643 -910.266313119191 -0.000000591523 -910.266313265874 -0.000000146683 -910.266313393116 -0.000000127242 -910.266313414560 -0.000000021444 -910.266313417309 -0.000000002748 -910.266313417396 -0.000000000087 -910.266313417431 -0.000000000035 -910.266313417436 -0.000000000005 -910.266313417 23 9.060302833808e+02 -4.944175085324e+03 1.717857654175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082501. IVT= 169948 IEndB= 169948 NGot= 2818572288 MDV= 2512034460 LenX= 2512034460 LenY= 2511984735 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922946. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.09D+03 1.98D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.26D+03 5.78D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 7.02D+00 2.77D-01. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.74D-03 4.12D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 9.09D-07 9.12D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.21D-10 1.00D-06. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 8.64D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 508 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.887 -11.311 213.526 27.202 -3.627 128.181 391.358 -2.955 591.377 106.303 5.142 251.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1971.600S Fri Sep 1 05:47:37 2017 -18.78517 -18.78460 -18.74546 -14.15901 -14.12726 -14.11623 -14.07678 -9.99116 -9.98658 -9.98518 -9.96071 -9.95818 -9.94423 -9.93322 -9.92695 -9.92106 -9.91589 -9.91503 -9.90076 -1.05677 -1.04696 -0.95313 -0.93943 -0.88873 -0.82595 -0.77290 -0.74577 -0.72394 -0.69271 -0.68478 -0.64648 -0.61538 -0.60353 -0.56292 -0.54576 -0.53964 -0.50798 -0.49434 -0.47161 -0.46892 -0.46171 -0.45975 -0.44403 -0.44036 -0.43088 -0.42009 -0.40633 -0.40134 -0.39832 -0.38993 -0.38769 -0.36958 -0.36473 -0.35982 -0.35506 -0.34284 -0.34038 -0.33319 -0.33025 -0.32042 -0.31659 -0.30666 -0.30159 -0.30064 -0.25650 -0.25424 -0.23098 -0.21076 -0.19929 -0.19479 -0.13441 -0.11986 -0.09939 -0.04120 -0.02720 0.01652 0.05191 0.05600 0.06557 0.06858 0.08239 0.08288 0.09085 0.10464 0.11041 0.11327 0.12240 0.12588 0.12766 0.13577 0.14167 0.14830 0.15247 0.15587 0.16383 0.16852 0.17104 0.17804 0.18615 0.19361 0.19740 0.20391 0.21251 0.21570 0.22547 0.23761 0.24125 0.24477 0.25091 0.25919 0.27039 0.27477 0.28915 0.30021 0.30718 0.31426 0.31960 0.32357 0.32633 0.33656 0.34081 0.34618 0.36316 0.36726 0.36842 0.37731 0.38525 0.38883 0.39374 0.40433 0.41174 0.41368 0.42667 0.43970 0.44290 0.44905 0.45548 0.45827 0.46579 0.48695 0.49292 0.49564 0.50816 0.52251 0.53268 0.54517 0.55809 0.58526 0.59332 0.61511 0.62509 0.63425 0.64312 0.66206 0.67162 0.69876 0.72229 0.73417 0.73833 0.76631 0.77390 0.79372 0.79696 0.80278 0.81722 0.83002 0.84906 0.86268 0.88490 0.89794 0.92040 0.92875 0.94694 0.95655 0.96567 0.97558 1.00101 1.01172 1.01781 1.03983 1.06452 1.07864 1.08604 1.09458 1.10575 1.10820 1.13366 1.15387 1.15481 1.19312 1.22661 1.24304 1.25973 1.29295 1.32281 1.32547 1.36187 1.40313 1.46110 1.47659 1.63653 1.70512 1.72561 22.27197 22.45747 22.50300 22.54554 22.55491 22.56986 22.59516 22.60331 22.64023 22.65420 22.69672 22.75398 31.24620 31.30221 31.45184 31.49148 41.47505 41.49914 41.56350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.433900 -0.260040 -0.223207 -0.057814 0.059514 -0.008166 0.015230 -0.458175 -0.241182 -0.364015 -0.329984 0.605841 -0.343966 -0.607631 -0.269025 -0.687600 0.213352 -0.284396 -0.009015 0.268754 0.213808 0.201415 0.243408 0.207769 0.183543 0.213748 0.205438 0.194901 0.250985 0.249898 0.225069 0.214897 0.208755 0.341113 0.260678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N C C C C C C C C C C C C -0.092787 -0.260040 -0.223207 -0.057814 0.059514 -0.008166 0.015230 0.024387 -0.039767 0.087162 0.067307 0.605841 0.056373 -0.356646 -0.019127 -0.038879 0.213352 -0.023718 -0.009015 0.00000 3.45794700e+00 6.18414868e-02 1.64793857e+00 1.99887329e+02 -1.13107080e+01 2.13526169e+02 2.72024133e+01 -3.62692503e+00 1.28181057e+02 -12.5862 -6.0426 -0.0006 -0.0004 0.0004 0.6045 8.2504 20.8069 31.7828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4420 20.7019 31.4730 50.1922 66.2191 74.8712 81.6408 96.5325 110.3282 122.2574 141.9322 168.8447 215.4343 226.1440 240.0797 261.3556 284.4709 301.2134 323.6110 364.3819 375.3722 390.4122 391.6314 426.9330 433.7545 452.0954 487.5560 513.1577 550.2812 604.3712 613.4587 668.0378 698.1655 736.6793 741.6508 743.0260 784.8928 829.6544 848.5038 867.1651 886.8578 902.2643 905.5643 924.3842 964.5641 976.5687 983.4507 1022.3006 1049.9403 1069.1520 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