Gaussian 09 GINC-KIMIK2028 CBGUSER 000253611 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.13359999999983 0 1 AuxInfo=1/0/N:21,19,16,20,14,12,15,17,13,18,11,10,8,9,5,6,7,1,3,2,4/E:(13,14)(16,17)(18,19,20,21)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1/rA:32O1O1O1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s6s7;s8s9;s11;s11;s12;s13;s13;s5s14;s10s15;s16;s18s19;s17;s12;s12;s14;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12754.inp" -scrdir="/scratch/" chk=000253611.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253611 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 21 21 21 8 9 8 9 17 10 10 11 11 18 12 13 14 22 23 15 16 17 24 25 18 26 19 27 21 20 20 28 29 30 31 32 1.2066 1.2104 1.2124 1.2091 1.21 1.2188 1.2169 1.5687 1.5679 1.4868 1.5371 1.5155 1.5287 1.1178 1.1166 1.4056 1.4047 1.5201 1.1138 1.1138 1.3987 1.1029 1.3989 1.094 1.4969 1.4033 1.3949 1.0928 1.0972 1.0993 1.0984 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 6 6 7 8 8 8 9 9 12 11 11 11 14 14 22 11 11 15 12 12 12 17 17 24 13 13 18 13 13 19 5 5 14 10 10 15 16 16 20 18 18 19 17 17 17 30 30 31 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 11 11 4 11 11 7 18 18 9 12 13 12 13 13 14 22 23 22 23 23 15 16 16 17 24 25 24 25 25 18 26 26 19 27 27 14 21 21 15 20 20 20 28 28 19 29 29 30 31 32 31 32 32 127.3494 116.5842 116.0021 127.3326 116.187 116.4432 125.5352 117.0247 117.44 109.6232 106.8436 109.3767 109.9501 106.3402 114.6684 115.382 109.4989 108.835 109.259 108.1137 105.2621 119.0259 121.702 119.2672 110.714 112.2774 110.4147 109.0482 109.6871 104.5082 119.4109 121.3209 119.2678 120.6017 120.9891 118.4091 121.7296 122.9503 115.3201 119.3019 119.194 121.5036 120.5196 119.6895 119.7904 118.6962 119.9707 121.333 111.9038 112.5902 111.1092 107.0369 106.7789 107.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1 1 1 3 3 3 2 2 2 4 4 4 6 6 7 7 8 8 8 9 9 9 13 13 13 8 8 9 9 12 12 11 11 11 22 22 22 23 23 23 11 11 16 16 11 11 15 15 12 12 24 24 25 25 13 13 26 26 13 13 27 27 5 5 5 14 14 14 10 10 15 15 16 16 28 28 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 9 12 13 9 12 13 8 12 13 8 12 13 15 20 15 20 14 22 23 14 22 23 14 22 23 15 16 15 16 15 16 17 24 25 17 24 25 17 24 25 18 26 18 26 19 27 19 27 5 21 5 21 5 21 10 20 10 20 20 28 20 28 30 31 32 30 31 32 19 29 19 29 18 29 18 29 139.4258 -101.4687 23.1932 -43.2748 75.8307 -159.5074 -43.354 -160.5273 74.7838 138.7009 21.5276 -103.1613 179.7168 -0.5201 -0.1895 179.5736 -63.3081 60.4227 174.9946 55.5852 179.316 -66.1121 175.3255 -60.9436 53.6283 59.2399 -119.9482 -59.0605 121.7514 179.209 0.0209 166.5862 44.447 -71.7426 42.7292 -79.4099 164.4005 -71.3293 166.5315 50.3419 -179.4582 0.7683 -0.25 179.9765 179.486 -0.38 0.2998 -179.5663 -5.1258 174.9476 118.8837 -61.043 -127.2239 52.8494 179.9112 0.1537 -0.3106 179.9319 -0.2496 -179.9852 179.6198 -0.1158 113.8029 -125.5791 -5.455 -66.2714 54.3466 174.4707 -179.8576 0.0749 -0.0999 179.8326 0.1459 -179.7856 179.8813 -0.0503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9499 LenP2D= 30863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.56D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00059 0.00197 0.00399 0.00544 0.00643 0.00678 0.00800 0.01619 0.01650 0.02036 0.02069 0.02073 0.02086 0.02107 0.02126 0.02134 0.02670 0.03436 0.04071 0.04852 0.05205 0.05642 0.05788 0.06981 0.07104 0.07318 0.07477 0.09081 0.09246 0.09671 0.09839 0.12595 0.12714 0.15530 0.15849 0.15989 0.16002 0.16031 0.16083 0.16300 0.16616 0.20139 0.21225 0.21938 0.22090 0.22269 0.23518 0.23683 0.24608 0.24999 0.25005 0.25068 0.25083 0.25282 0.25359 0.26006 0.26921 0.29261 0.29761 0.30113 0.30587 0.30775 0.31764 0.31955 0.32107 0.32284 0.32384 0.32824 0.33382 0.33575 0.33764 0.33855 0.33995 0.34335 0.34498 0.38871 0.41564 0.42185 0.45031 0.45624 0.46047 0.46501 0.62100 0.91175 0.96241 0.97696 0.99424 0.99934 1.00691 RFO step: Lambda=-6.86198063D-08. 1 2 3 0.00191540 0.00000276 0.00000000 0.00000232 0.00000019 0.00000019 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 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 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 2.41653 2.41379 2.41900 2.41697 2.38165 2.43737 2.43464 2.99058 3.02209 2.81724 2.90475 2.87803 2.90909 2.08726 2.08550 2.67697 2.67933 2.90092 2.09343 2.09018 2.65439 2.06565 2.66997 2.06560 2.87234 2.66650 2.65993 2.06726 2.06538 2.09364 2.08759 2.08030 2.19905 2.03645 2.04328 2.19942 2.03680 2.04608 2.17223 2.05240 2.05856 1.81933 1.87483 1.93521 1.93072 1.87408 2.01964 2.04332 1.88019 1.87647 1.90734 1.88506 1.86371 2.09371 2.10596 2.08318 1.93211 1.95830 1.94983 1.87783 1.89450 1.84739 2.07304 2.13508 2.07507 2.10518 2.10653 2.07148 2.11903 2.13251 2.03156 2.06791 2.07345 2.14183 2.10343 2.08757 2.09219 2.05970 2.08828 2.13521 1.90671 1.94965 1.92551 1.86708 1.89094 1.92209 2.62768 -1.60619 0.61617 -0.60856 1.44076 -2.62007 -0.91731 -2.92764 1.13678 2.26679 0.25647 -1.96230 3.13052 -0.01118 -0.01105 3.13043 -0.85796 1.29848 -2.98186 1.11730 -3.00944 -1.00659 -3.03007 -0.87363 1.12923 0.78297 -2.38676 -1.19415 1.91931 2.92344 -0.24629 -3.05814 1.12695 -0.94455 1.08252 -1.01558 -3.08708 -0.93872 -3.03682 1.17486 3.11883 -0.01945 0.00500 -3.13327 -3.11520 0.02870 -0.00157 -3.14086 -0.08292 3.04487 2.06259 -1.09281 -2.22893 0.89886 3.13619 -0.00530 -0.00861 3.13310 -0.00183 -3.14135 3.13750 -0.00202 1.78067 -2.44033 -0.29623 -1.34700 0.71518 2.85928 -3.13955 0.00122 0.00193 -3.14049 0.00168 -3.13907 3.14119 0.00045 -0.00003 0.00003 0.00014 -0.00005 -0.00002 -0.00007 -0.00007 -0.00002 0.00007 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00012 0.00002 0.00020 -0.00008 -0.00003 -0.00007 -0.00008 -0.00013 0.00028 0.00019 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00003 -0.00002 -0.00003 0.00021 -0.00017 0.00005 0.00002 -0.00006 0.00006 -0.00003 -0.00003 -0.00002 0.00018 -0.00007 -0.00007 -0.00011 0.00008 0.00003 -0.00005 0.00002 -0.00005 0.00009 -0.00005 -0.00007 0.00009 -0.00002 0.00004 -0.00018 0.00017 -0.00008 0.00009 -0.00004 -0.00004 -0.00001 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00007 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0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00008 -0.00004 0.00007 -0.00004 -0.00004 0.00004 -0.00002 -0.00002 -0.00009 0.00005 0.00017 -0.00020 0.00007 -0.00001 0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00006 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00006 -0.00006 -0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00010 -0.00001 0.00003 -0.00014 0.00005 0.00011 -0.00013 0.00000 0.00023 -0.00001 0.00012 -0.00027 -0.00019 -0.00009 -0.00031 -0.00023 -0.00013 0.00003 0.00003 0.00000 0.00000 0.00075 0.00079 0.00073 0.00057 0.00062 0.00056 0.00049 0.00054 0.00048 -0.00058 -0.00053 -0.00059 -0.00055 -0.00038 -0.00033 0.00135 0.00126 0.00129 0.00133 0.00124 0.00127 0.00140 0.00131 0.00134 0.00007 0.00004 0.00002 0.00000 -0.00009 -0.00005 -0.00005 0.00000 0.00043 0.00025 0.00049 0.00030 0.00044 0.00026 -0.00002 -0.00002 0.00000 0.00001 0.00006 0.00006 0.00002 0.00002 -0.00183 -0.00175 -0.00163 -0.00164 -0.00156 -0.00144 0.00003 -0.00004 0.00003 -0.00004 -0.00005 0.00002 -0.00005 0.00002 -0.00011 0.00002 0.00025 -0.00012 -0.00003 -0.00010 -0.00012 -0.00021 0.00046 0.00016 -0.00013 -0.00002 -0.00001 0.00004 0.00001 0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00006 0.00029 -0.00021 0.00012 -0.00002 -0.00010 0.00010 -0.00005 -0.00005 -0.00011 0.00023 0.00010 -0.00027 -0.00004 0.00007 0.00006 -0.00006 0.00005 -0.00002 0.00006 -0.00011 -0.00003 0.00008 -0.00004 0.00004 -0.00017 0.00020 -0.00002 0.00002 -0.00008 -0.00002 -0.00004 0.00006 0.00006 -0.00005 0.00000 0.00002 0.00003 -0.00005 -0.00003 -0.00003 0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00016 -0.00016 0.00002 -0.00002 0.00009 -0.00008 -0.00100 -0.00126 -0.00094 -0.00069 -0.00095 -0.00063 0.00052 0.00043 0.00056 0.00043 0.00034 0.00047 0.00003 0.00000 0.00003 0.00000 0.00043 0.00039 0.00026 0.00029 0.00025 0.00012 0.00007 0.00003 -0.00010 0.00025 0.00037 0.00036 0.00047 0.00070 0.00081 0.00263 0.00275 0.00283 0.00269 0.00280 0.00288 0.00280 0.00291 0.00299 0.00014 0.00014 0.00003 0.00002 -0.00020 -0.00023 -0.00008 -0.00011 0.00015 0.00027 -0.00005 0.00007 -0.00015 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00008 0.00007 0.00011 0.00010 0.00133 0.00131 0.00111 0.00120 0.00118 0.00098 -0.00001 -0.00003 -0.00003 -0.00005 -0.00002 -0.00001 -0.00002 0.00000 2.41642 2.41381 2.41925 2.41685 2.38162 2.43727 2.43452 2.99038 3.02255 2.81740 2.90462 2.87801 2.90909 2.08730 2.08551 2.67703 2.67933 2.90090 2.09343 2.09014 2.65436 2.06566 2.66994 2.06561 2.87236 2.66648 2.65995 2.06726 2.06538 2.09361 2.08760 2.08030 2.19899 2.03675 2.04307 2.19954 2.03678 2.04598 2.17234 2.05234 2.05851 1.81922 1.87506 1.93531 1.93045 1.87404 2.01971 2.04338 1.88013 1.87652 1.90731 1.88512 1.86359 2.09368 2.10603 2.08314 1.93215 1.95812 1.95003 1.87781 1.89452 1.84731 2.07302 2.13504 2.07512 2.10523 2.10648 2.07147 2.11905 2.13254 2.03151 2.06788 2.07342 2.14188 2.10340 2.08758 2.09220 2.05968 2.08828 2.13522 1.90686 1.94950 1.92553 1.86706 1.89103 1.92201 2.62668 -1.60745 0.61523 -0.60925 1.43981 -2.62070 -0.91680 -2.92721 1.13734 2.26722 0.25681 -1.96183 3.13055 -0.01117 -0.01103 3.13044 -0.85754 1.29887 -2.98160 1.11759 -3.00919 -1.00647 -3.03000 -0.87359 1.12912 0.78322 -2.38639 -1.19379 1.91978 2.92413 -0.24547 -3.05550 1.12970 -0.94172 1.08521 -1.01278 -3.08420 -0.93592 -3.03391 1.17786 3.11897 -0.01931 0.00503 -3.13325 -3.11540 0.02847 -0.00165 -3.14097 -0.08277 3.04514 2.06253 -1.09274 -2.22908 0.89883 3.13619 -0.00526 -0.00860 3.13313 -0.00175 -3.14128 3.13761 -0.00192 1.78200 -2.43902 -0.29512 -1.34580 0.71636 2.86027 -3.13956 0.00119 0.00190 -3.14054 0.00165 -3.13907 3.14118 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000018 0.009724 0.001915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.538102e-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 1 2 3 4 5 6 7 8 9 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 21 21 21 8 9 8 9 17 10 10 11 11 18 12 13 14 22 23 15 16 17 24 25 18 26 19 27 21 20 20 28 29 30 31 32 1.2788 1.2773 1.2801 1.279 1.2603 1.2898 1.2884 1.5825 1.5992 1.4908 1.5371 1.523 1.5394 1.1045 1.1036 1.4166 1.4178 1.5351 1.1078 1.1061 1.4046 1.0931 1.4129 1.0931 1.52 1.4111 1.4076 1.0939 1.093 1.1079 1.1047 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 6 6 7 8 8 8 9 9 12 11 11 11 14 14 22 11 11 15 12 12 12 17 17 24 13 13 18 13 13 19 5 5 14 10 10 15 16 16 20 18 18 19 17 17 17 30 30 31 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 11 11 4 11 11 7 18 18 9 12 13 12 13 13 14 22 23 22 23 23 15 16 16 17 24 25 24 25 25 18 26 26 19 27 27 14 21 21 15 20 20 20 28 28 19 29 29 30 31 32 31 32 32 125.996 116.6801 117.0713 126.0175 116.7 117.2316 124.4599 117.5936 117.9465 104.2398 107.42 110.8795 110.6223 107.377 115.7167 117.0734 107.7268 107.5137 109.2823 108.0059 106.7825 119.9605 120.6624 119.3577 110.7017 112.2022 111.7168 107.5918 108.5468 105.8479 118.7764 122.3308 118.8925 120.6177 120.6952 118.6869 121.4116 122.1839 116.3995 118.4825 118.7997 122.7179 120.5176 119.6087 119.8736 118.0119 119.6497 122.3383 109.2462 111.707 110.3238 106.9758 108.3429 110.1276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 1 1 3 3 3 2 2 2 4 4 4 6 6 7 7 8 8 8 9 9 9 13 13 13 8 8 9 9 12 12 11 11 11 22 22 22 23 23 23 11 11 16 16 11 11 15 15 12 12 24 24 25 25 13 13 26 26 13 13 27 27 5 5 5 14 14 14 10 10 15 15 16 16 28 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 9 12 13 9 12 13 8 12 13 8 12 13 15 20 15 20 14 22 23 14 22 23 14 22 23 15 16 15 16 15 16 17 24 25 17 24 25 17 24 25 18 26 18 26 19 27 19 27 5 21 5 21 5 21 10 20 10 20 20 28 20 28 30 31 32 30 31 32 19 29 19 29 18 29 18 150.5551 -92.0279 35.3039 -34.8676 82.5494 -150.1188 -52.5582 -167.7413 65.1329 129.8774 14.6944 -112.4315 179.3659 -0.6403 -0.6333 179.3605 -49.1577 74.3972 -170.8478 64.0167 -172.4284 -57.6734 -173.61 -50.0551 64.6999 44.8607 -136.7513 -68.4198 109.9682 167.5007 -14.1113 -175.2183 64.5695 -54.1188 62.0238 -58.1884 -176.8767 -53.7847 -173.9969 67.3148 178.6957 -1.1142 0.2866 -179.5233 -178.4877 1.6444 -0.0901 -179.958 -4.751 174.458 118.1777 -62.6133 -127.7084 51.5006 179.6902 -0.3034 -0.4933 179.5131 -0.1051 -179.9862 179.7653 -0.1158 102.0251 -139.8208 -16.9729 -77.1773 40.9768 163.8247 -179.883 0.0698 0.1106 -179.9366 0.0962 -179.8553 179.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.13359999999983 AuxInfo=1/0/N:21,19,16,20,14,12,15,17,13,18,11,10,8,9,5,6,7,1,3,2,4/E:(13,14)(16,17)(18,19,20,21)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1/rA:32O1O1O1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s6s7;s8s9;s11;s11;s12;s13;s13;s5s14;s10s15;s16;s18s19;s17;s12;s12;s14;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699042 0.000000 2.168182 2.930626 0.000000 4.608819 2.168451 3.689713 0.000000 5.248818 6.204845 4.885962 4.893946 0.000000 5.973321 6.011806 7.412634 7.157795 9.757262 0.000000 4.889157 4.445588 5.936668 6.071029 9.188895 2.165734 0.000000 1.206647 2.817805 1.212411 3.562617 4.709375 6.423013 5.170175 0.000000 3.565211 1.210418 2.815121 1.209119 5.104813 6.354925 5.106376 2.563399 0.000000 4.941341 4.837573 6.247173 6.114777 8.880216 1.218831 1.216884 5.305123 5.238470 0.000000 2.368723 2.366105 2.366059 2.368271 4.235111 6.071671 5.087211 1.568669 1.567902 5.007100 0.000000 3.237773 3.622880 3.007805 2.696397 2.728994 7.301317 6.545104 2.494142 2.542757 6.329667 1.537103 0.000000 2.681811 2.976348 3.595243 3.227807 5.125625 4.731861 4.140145 2.516958 2.468239 3.780038 1.515532 2.569835 0.000000 4.010911 4.039038 2.943435 2.932747 2.389524 8.639864 7.645403 3.050410 3.035998 7.595358 2.591167 1.528718 3.946663 0.000000 2.982656 2.911136 4.044977 3.917722 6.486112 3.569504 2.735636 3.037697 2.972447 2.490434 2.517916 3.867235 1.405636 5.105127 0.000000 3.597291 4.278681 4.726206 4.020716 4.961369 4.940232 4.946483 3.616633 3.584234 4.266011 2.551001 2.902270 1.404732 4.426725 2.424815 0.000000 5.052547 5.549966 4.207136 4.249081 1.210047 9.799935 8.982253 4.291244 4.504012 8.824211 3.901143 2.508335 5.072804 1.520145 6.351338 5.221410 0.000000 4.036827 4.181147 5.392665 5.083651 7.471481 2.311447 2.314893 4.332011 4.267430 1.486767 3.803470 4.990228 2.421372 6.346363 1.398681 2.779250 7.489734 0.000000 4.515144 5.226124 5.923497 5.169422 6.210416 4.121903 4.721055 4.760795 4.718309 3.766741 3.834619 4.299920 2.435323 5.824915 2.804141 1.398874 6.571794 2.407251 0.000000 4.710121 5.201127 6.215935 5.632462 7.371985 2.728631 3.574477 5.064903 5.009586 2.492995 4.337732 5.184034 2.822379 6.667666 2.444753 2.425808 7.602778 1.403290 1.394922 0.000000 6.200312 6.416290 4.976683 5.089603 2.382268 11.150244 10.185654 5.359278 5.464691 10.127922 5.130193 3.876271 6.426787 2.549076 7.638388 6.678730 1.496874 8.845031 8.041725 9.040032 0.000000 3.084795 4.493699 3.387028 3.795120 2.420471 7.412662 6.841270 2.719304 3.516639 6.519891 2.181527 1.117765 2.839521 2.171083 4.161670 2.846685 2.619267 5.137113 4.161052 5.156479 4.083166 0.000000 4.165329 3.999856 4.030661 2.589341 2.861357 7.352645 6.813627 3.473389 2.818649 6.471322 2.171995 1.116561 2.772864 2.155239 4.116500 2.735283 2.829668 5.074547 4.052872 5.069011 4.177403 1.775716 0.000000 3.636739 3.959378 2.176456 3.403419 3.092721 8.786026 7.587994 2.652044 3.215274 7.681492 2.785391 2.206456 4.252470 1.113793 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0.71249 0.89013 0.93851 0.93035 0.16183 0.22658 0.22324 0.49846 0.22948 0.50166 0.24515 0.49981 0.21833 0.50114 0.22659 0.49853 0.18319 0.51618 0.21186 0.51394 0.23802 0.50458 0.20279 0.50512 0.24721 0.50652 0.24811 0.50511 0.23564 -4.1023 -3.5408 0.9877 5.5084 -128.4652 -125.3052 -129.0120 -17.0014 -2.4816 -2.2023 -0.8710 2.2889 -1.4179 -17.0014 -2.4816 -2.2023 -183.5293 -35.2076 14.5666 46.2196 13.0887 23.4619 17.1142 -5.1162 8.5266 7.9765 -6941.2529 -1309.4402 -727.8557 -277.1907 -72.0287 -94.8019 -34.0377 3.7089 -23.8659 -1446.4963 -1191.8857 -364.9385 -43.9571 -34.5092 23.6610 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 0 286.13359999999983 AuxInfo=1/0/N:21,19,16,20,14,12,15,17,13,18,11,10,8,9,5,6,7,1,3,2,4/E:(13,14)(16,17)(18,19,20,21)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1/rA:32O1O1O1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s6s7;s8s9;s11;s11;s12;s13;s13;s5s14;s10s15;s16;s18s19;s17;s12;s12;s14;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.860130 0.000000 2.279916 2.887280 0.000000 4.714420 2.277880 3.560488 0.000000 5.547445 6.294082 5.360481 4.655942 0.000000 6.101072 6.109266 7.453363 7.561934 9.845175 0.000000 4.786504 4.600618 5.785891 6.501338 9.277153 2.281218 0.000000 1.278772 2.844779 1.280082 3.536574 5.018629 6.474850 5.049173 0.000000 3.646385 1.277321 2.710823 1.279004 5.048194 6.564152 5.339757 2.511383 0.000000 4.950821 4.908650 6.186808 6.475152 8.918560 1.289803 1.288356 5.252720 5.404975 0.000000 2.440708 2.454531 2.446823 2.462776 4.298271 6.167630 5.137212 1.582549 1.599220 5.033698 0.000000 3.228524 3.734830 3.147828 2.761918 2.762235 7.389714 6.583066 2.514702 2.579120 6.347403 1.537128 0.000000 2.822070 2.987676 3.670090 3.410787 5.165147 4.807922 4.182314 2.557728 2.516311 3.786685 1.522989 2.591121 0.000000 3.821851 4.294124 3.002695 3.094735 2.441640 8.747458 7.692687 2.967191 3.188610 7.631655 2.624224 1.539427 3.987740 0.000000 3.006595 2.998872 4.017398 4.235371 6.544306 3.641507 2.766180 2.988144 3.129108 2.488543 2.545800 3.890753 1.416590 5.148587 0.000000 3.885298 4.199497 4.904178 4.075202 4.954008 5.010573 5.011156 3.767947 3.536466 4.278709 2.555821 2.935152 1.417841 4.473650 2.446707 0.000000 5.108882 5.712632 4.496603 4.148133 1.260315 9.907678 9.054179 4.422085 4.525810 8.869112 3.948459 2.529259 5.118060 1.535102 6.407468 5.251528 0.000000 4.135853 4.207582 5.403698 5.381489 7.499414 2.380644 2.383836 4.335592 4.387587 1.490821 3.827090 5.011510 2.428065 6.387006 1.404642 2.787897 7.532155 0.000000 4.824613 5.138163 6.101061 5.274392 6.196684 4.176151 4.799450 4.918661 4.701297 3.779394 3.856360 4.343126 2.459076 5.881951 2.831996 1.412885 6.606985 2.416186 0.000000 4.945131 5.159314 6.327532 5.850865 7.385564 2.769634 3.651833 5.166654 5.067538 2.498090 4.372533 5.228838 2.849784 6.728621 2.471167 2.448935 7.651760 1.411053 1.407574 0.000000 6.179013 6.656152 5.205837 5.057667 2.437093 11.296600 10.287626 5.445170 5.554737 10.209512 5.206688 3.926924 6.504865 2.596495 7.728374 6.743098 1.519977 8.924015 8.112452 9.125553 0.000000 3.108936 4.572741 3.687840 3.834022 2.695622 7.329863 6.712481 2.835790 3.522294 6.369258 2.148638 1.104532 2.749281 2.170902 4.040793 2.803608 2.780535 5.003391 4.106217 5.065613 4.236301 0.000000 4.213102 3.996648 4.060923 2.538477 2.623118 7.560647 6.973021 3.466291 2.753218 6.606451 2.145153 1.103597 2.856131 2.153619 4.231110 2.818818 2.693462 5.201971 4.171987 5.214225 4.110177 1.772524 0.000000 3.381250 4.590041 2.560803 3.865020 3.119185 8.911139 7.698833 2.694631 3.684701 7.755806 2.963560 2.210406 4.337282 1.107798 5.333422 4.989876 2.147487 6.614309 6.362161 7.084867 2.850760 2.531186 3.095303 0.000000 4.330152 3.886453 2.939684 2.507356 3.179169 9.016998 7.816302 3.243622 2.846513 7.858709 2.879936 2.203023 4.340814 1.106074 5.389861 4.972391 2.158726 6.687823 6.377513 7.139830 2.782699 3.103916 2.562989 1.766308 0.000000 2.837645 2.592557 3.553222 4.328648 7.031267 3.947441 2.401344 2.755613 3.094180 2.667273 2.790075 4.285959 2.204054 5.309383 1.093097 3.454407 6.706269 2.156757 3.924269 3.444289 7.901837 4.559079 4.770880 5.349688 5.420046 0.000000 4.322543 4.693636 5.147736 4.022005 4.057869 6.075604 6.084669 4.098802 3.776997 5.371591 2.777471 2.550330 2.187998 4.035728 3.443757 1.093071 4.533886 3.880780 2.161881 3.427876 6.044806 2.334955 2.187879 4.685334 4.619411 4.373879 0.000000 5.746981 6.113446 7.041632 5.986838 6.390326 4.840999 5.773200 5.858696 5.575534 4.665132 4.727132 4.950237 3.445678 6.472523 3.925897 2.172620 6.985612 3.413828 1.093949 2.170695 8.501298 4.612553 4.627464 7.021177 7.023374 5.018214 2.478090 0.000000 5.914692 6.130325 7.376084 6.872502 8.355637 2.423539 3.972464 6.216363 6.112892 2.693638 5.464968 6.297231 3.942267 7.806465 3.448634 3.453193 8.687135 2.170592 2.195827 1.092953 10.173728 6.085534 6.240664 8.159956 8.226312 4.323238 4.346325 2.537221 0.000000 6.731370 6.578564 5.473693 4.800749 3.038463 11.598489 10.544271 5.834297 5.504792 10.497039 5.471876 4.303350 6.809152 2.989909 8.011238 7.084726 2.155913 9.228249 8.461710 9.459381 1.107906 4.833141 4.312660 3.433457 2.770072 8.148058 6.401077 8.863898 10.513488 0.000000 5.938580 6.682268 4.837843 5.380037 3.259345 11.431661 10.250417 5.253395 5.706161 10.292238 5.339235 4.239842 6.722630 2.762436 7.831778 7.144319 2.184670 9.093567 8.531925 9.434499 1.104705 4.530473 4.665793 2.592408 2.906754 7.873164 6.567675 9.018274 10.500959 1.778346 0.000000 6.978208 7.676691 6.207772 6.012902 2.592419 12.054833 11.165433 6.356414 6.535623 11.014516 6.078525 4.689674 7.277077 3.516312 8.553717 7.356317 2.164378 9.684179 8.673706 9.770631 1.100848 4.817324 4.787372 3.743563 3.835490 8.803658 6.558627 8.951235 10.787017 1.790801 1.808092 0.000000 0.6084196 0.1682726 0.1532107 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9451 LenP2D= 30606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.13D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1114.19366671315 -1113.42220849245 0.771458220694 -1114.28303267876 -0.860824186310 -1111.18614187719 3.096890801573 -1114.87129508182 -3.685153204633 -1114.76635049085 0.104944590971 -1114.89856897107 -0.132218480218 -1114.94734777678 -0.048778805708 -1114.95064894655 -0.003301169779 -1114.95203590716 -0.001386960602 -1114.95210321325 -0.000067306096 -1114.95212311242 -0.000019899170 -1114.95212791777 -0.000004805350 -1114.95205285626 0.000075061510 -1114.95205282113 0.000000035129 -1114.95205292663 -0.000000105500 -1114.95205314117 -0.000000214534 -1114.95205327520 -0.000000134034 -1114.95205328065 -0.000000005450 -1114.95205328082 -0.000000000170 -1114.95205328090 -0.000000000078 -1114.95205328090 -0.000000000003 -1114.95205328 22 1.112044706643e+03 -6.076754585645e+03 2.116447714515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61398761e+00 -1.39305583e+00 3.88594114e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.054387163 -0.028083711 -0.080138495 0.057504391 0.081400504 -0.003055701 -0.062309812 0.077002709 0.004535701 -0.052525738 -0.030800914 0.078227254 0.009520651 -0.071693527 -0.025531031 0.081196262 -0.052445534 -0.001088622 -0.006747943 0.097806651 -0.000309381 0.009084243 -0.033477069 0.066943202 -0.005205190 -0.035099334 -0.066394626 -0.061520401 -0.037245655 0.001172338 -0.002561349 -0.027148785 0.001280849 0.000944363 -0.009158010 0.000059012 -0.001542261 0.001689372 -0.000025415 0.001430750 0.011205930 0.004509328 0.006097604 0.013984396 -0.000272889 -0.010835138 -0.005688499 0.000738034 -0.005641418 0.061460490 0.021890707 -0.011119625 -0.005855425 0.000193330 0.000141491 -0.010139707 -0.000245029 0.014763384 -0.003603577 -0.000151823 -0.020938074 -0.000308615 -0.001580905 0.001310703 0.005437231 0.004737351 0.001060520 0.006317533 -0.005144184 -0.001718808 -0.004446554 0.001381776 -0.001445710 -0.002702118 -0.004365392 0.001359978 -0.005869276 -0.000392005 0.000486521 0.000944179 -0.000197216 -0.000004337 -0.000870069 -0.000004820 -0.001691828 0.002228941 0.000090053 0.002151319 0.002044121 0.004974839 0.002701453 0.005260355 -0.001169000 0.001666840 -0.002146032 -0.000667237 0.097806651 0.030280032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1114.99662948763 -1114.99678099704 -0.000151509408 -1114.99677076173 0.000010235301 -1114.99678212061 -0.000011358874 -1114.99692537116 -0.000143250552 -1114.99692325153 0.000002119628 -1114.99692569705 -0.000002445521 -1114.99692565940 0.000000037653 -1114.99692595124 -0.000000291843 -1114.99692596250 -0.000000011252 -1114.99692596328 -0.000000000787 -1114.99692596393 -0.000000000647 -1114.99692596399 -0.000000000060 -1114.99692596397 0.000000000016 -1114.99692596397 0.000000000008 -1114.99692596 15 1.110285852862e+03 -6.014140386849e+03 2.086509066562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.848520 -18.847580 -18.846997 -18.845757 -18.817804 -18.817561 -18.781463 -14.249679 -14.247901 -14.228286 -10.063314 -10.018437 -10.000090 -9.983200 -9.966690 -9.965773 -9.964274 -9.960093 -9.958173 -9.941672 -9.919917 -1.163190 -1.151387 -1.127756 -1.007404 -1.004140 -0.977712 -0.972909 -0.859384 -0.827259 -0.764165 -0.749921 -0.726878 -0.698197 -0.672023 -0.664804 -0.636451 -0.609468 -0.580363 -0.545249 -0.537971 -0.527471 -0.516950 -0.503546 -0.494068 -0.485911 -0.484617 -0.482153 -0.479235 -0.476382 -0.463891 -0.456062 -0.446413 -0.441899 -0.431655 -0.414441 -0.407122 -0.404824 -0.382270 -0.375410 -0.368123 -0.362348 -0.359035 -0.354514 -0.329668 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0.840154 0.848373 0.850573 0.870123 0.878344 0.903907 0.927890 0.936167 0.941700 0.950047 0.976178 0.995460 1.028366 1.040770 1.063253 1.071103 1.074446 1.101576 1.114841 1.163035 1.166171 1.217132 1.241593 1.248644 1.314874 1.343238 1.357404 1.380670 1.417592 1.471448 1.536818 1.578825 1.601145 1.622100 1.687440 1.737545 1.747961 22.261336 22.416483 22.506404 22.515127 22.557315 22.591163 22.596945 22.637674 22.661371 22.673567 22.734246 31.239757 31.277822 31.328951 41.414825 41.421530 41.432292 41.497346 41.501996 41.527598 41.540046 29.116120 29.116128 29.116183 29.115966 29.116591 29.116742 29.117191 22.047176 22.047133 22.046714 15.956474 15.957432 15.953676 15.953974 15.953906 15.952413 15.953997 15.954940 15.955454 15.954905 15.954570 2.477797 2.577120 2.501326 2.824828 2.848669 2.633233 2.819610 1.585029 1.674059 1.796106 1.561981 1.744989 1.527709 1.969853 2.389036 1.692175 1.599484 1.826584 2.436021 2.107732 2.014051 1.699730 1.702699 1.834385 1.713325 2.191672 1.920138 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2.278604 2.543308 2.558443 2.461939 2.453379 2.360773 2.338254 2.394877 2.499375 2.432602 2.409726 2.363797 2.468743 2.432863 2.503729 2.589007 2.555768 2.819684 2.678363 2.808679 2.841305 2.807782 2.853818 2.786485 2.884046 2.936291 2.803960 2.812411 2.851632 2.954835 2.733641 2.919898 2.852235 2.823693 2.739430 2.791954 3.287034 2.824477 3.297848 2.874768 3.284501 3.794790 3.411114 3.122198 3.450538 4.803577 4.986915 4.901566 4.843810 5.351084 5.333768 5.325710 57.409988 57.413741 57.407883 57.416932 57.412884 57.400509 57.385604 57.390972 57.394021 57.394259 57.382536 80.070257 80.071284 80.066982 105.849948 105.848940 105.851578 105.845177 105.839879 105.838809 105.838193 1.110285852862D+03 PT8392.600S 2018-02-12T11:33:16.000+01:00 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 O O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.130518 -0.140311 -0.153961 -0.146086 -0.182723 -0.174253 -0.165830 0.099525 0.110157 0.035932 0.074914 -0.460511 0.474129 -0.559843 -0.432811 -0.410272 0.240605 0.335431 -0.204319 -0.372888 -0.798964 0.272063 0.253186 0.281869 0.272274 0.318277 0.271962 0.248041 0.292632 0.247674 0.245371 0.259249 0.00000 -18.81756 -18.78146 -14.24968 -14.24790 -14.22829 -10.06331 -10.01844 -10.00009 -9.98320 -9.96669 -9.96577 -9.96427 -9.96009 -9.95817 -9.94167 -9.91992 -1.16319 -1.15139 -1.12776 -1.00740 -1.00414 -0.97771 -0.97291 -0.85938 -0.82726 -0.76417 -0.74992 -0.72688 -0.69820 -0.67202 -0.66480 -0.63645 -0.60947 -0.58036 -0.54525 -0.53797 -0.52747 -0.51695 -0.50355 -0.49407 -0.48591 -0.48462 -0.48215 -0.47923 -0.47638 -0.46389 -0.45606 -0.44641 -0.44190 -0.43165 -0.41444 -0.40712 -0.40482 -0.38227 -0.37541 -0.36812 -0.36235 -0.35903 -0.35451 -0.32967 -0.31719 -0.30868 -0.30719 -0.29563 -0.28813 -0.28465 -0.28207 -0.27883 -0.27340 -0.27300 -0.25515 -0.22708 -0.16965 -0.16647 -0.15576 -0.10224 -0.08768 -0.07465 -0.01163 -0.00109 0.03248 0.05392 0.05993 0.06309 0.07681 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22.51513 22.55732 22.59116 22.59695 22.63767 22.66137 22.67357 22.73425 31.23976 31.27782 31.32895 41.41483 41.42153 41.43229 41.49735 41.50200 41.52760 41.54005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84852 -18.84758 -18.84700 -18.84576 -18.81780 -18.81756 -18.78146 -14.24968 -14.24790 -14.22829 -10.06331 -10.01844 -10.00009 -9.98320 -9.96669 -9.96577 -9.96427 -9.96009 -9.95817 -9.94167 -9.91992 -1.16319 -1.15139 -1.12776 -1.00740 -1.00414 -0.97771 -0.97291 -0.85938 -0.82726 -0.76417 -0.74992 -0.72688 -0.69820 -0.67202 -0.66480 -0.63645 -0.60947 -0.58036 -0.54525 -0.53797 -0.52747 -0.51695 -0.50355 -0.49407 -0.48591 -0.48462 -0.48215 -0.47923 -0.47638 -0.46389 -0.45606 -0.44641 -0.44190 -0.43165 -0.41444 -0.40712 -0.40482 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13279 0.85875 0.99642 0.93748 1.03907 1.27606 0.96204 0.31823 0.41245 0.22352 1.13278 0.85875 0.99576 0.93700 0.99484 0.96462 1.32123 0.26891 0.25834 0.42137 1.13278 0.85877 0.99461 0.93985 0.98988 0.97826 1.31270 0.29512 0.23962 0.41293 1.13277 0.85878 0.99496 0.93189 1.01055 1.17121 1.10159 0.28539 0.38276 0.30093 1.13255 0.85915 0.97765 0.87147 1.34922 1.07009 0.94467 0.44130 0.21387 0.35395 1.13277 0.85881 0.99265 0.93105 1.01878 1.22611 1.03857 0.25758 0.37037 0.36818 1.13277 0.85880 0.99365 0.93046 1.37262 0.87610 1.03381 0.44590 0.17969 0.36285 1.15974 0.83047 0.90199 0.62696 0.95151 0.96413 0.97252 0.23405 0.14626 0.13805 1.15975 0.83044 0.90263 0.63110 0.94293 0.95566 0.98353 0.14235 0.17120 0.18232 1.15966 0.83046 0.89494 0.64756 0.98828 0.95833 0.96155 0.14554 0.08150 0.30925 1.17461 0.81337 0.74205 0.67320 0.95902 0.80335 0.69896 -0.01248 -0.01620 0.01924 1.17421 0.81415 0.72081 0.68001 0.83413 0.89423 0.96268 0.02853 0.11095 0.21761 1.17431 0.81393 0.74892 0.41546 0.87713 0.91618 0.81931 -0.20616 -0.25823 0.21805 1.17422 0.81411 0.72120 0.67679 0.84727 0.90772 0.93965 0.06217 0.14289 0.23912 1.17435 0.81387 0.75487 0.59792 0.90728 0.98126 0.73246 0.06195 0.21819 0.18751 1.17439 0.81395 0.75518 0.60099 0.95532 0.91818 0.73461 0.12361 0.09706 0.22432 1.17472 0.81389 0.79587 0.34980 0.93222 0.85714 0.63438 0.03128 0.01587 0.16023 1.17439 0.81388 0.76630 0.38854 0.82279 0.91267 0.83892 -0.10430 -0.19637 0.22181 1.17439 0.81408 0.75472 0.54645 0.90681 0.95314 0.75224 -0.06670 0.13798 0.23068 1.17440 0.81400 0.75841 0.58079 0.96801 0.91161 0.72850 0.14780 0.07752 0.20285 1.17419 0.81428 0.72698 0.72065 0.87884 0.93646 0.92577 0.15538 0.22055 0.21799 0.50506 0.22877 0.50318 0.23624 0.50512 0.23682 0.50352 0.22490 0.50224 0.17737 0.51551 0.21287 0.51266 0.23833 0.50502 0.19812 0.50056 0.25050 0.50554 0.25617 0.50456 0.23456 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 O O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.156811 -0.153594 -0.154514 -0.170826 -0.213933 -0.194871 -0.186639 0.074318 0.098099 0.022920 0.144886 -0.437305 0.481098 -0.525140 -0.429654 -0.397604 0.234609 0.361358 -0.203803 -0.363893 -0.771093 0.266173 0.260575 0.258062 0.271582 0.320393 0.271615 0.249013 0.296867 0.248939 0.238287 0.260885 0.00000 -1.70864404e+00 -1.50656455e+00 2.99242033e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3429 -3.8293 0.0761 5.7906 -129.0638 -127.1524 -129.5786 -18.7114 3.6433 -1.3808 -0.4655 1.4458 -0.9803 -18.7114 3.6433 -1.3808 -204.9577 -36.2704 -8.3308 54.0574 14.7563 11.0079 12.3459 -9.1014 3.5959 3.6364 -7071.2834 -1415.9364 -749.9351 -300.9944 152.6218 -109.9962 -15.2410 101.8160 -12.2670 -1501.3005 -1215.6408 -383.6100 -1.1603 20.8071 21.9820 0 -1114.996926 4.259E-9 3.561E-5 -0.3461227,1.0749513,-0.7288286,-13.9114582,2.7086913,-1.0266191 C01 [X(C11H11N3O7)] -1.708644 -1.5065646 0.0299242 @ -0.000003002 0.000025705 0.000024622 0.000015843 0.000024907 -0.000003776 -0.000060498 0.000115352 0.000039599 0.000025387 0.000010186 -0.000043019 -0.000011363 0.000022796 -0.000001428 -0.000064438 0.000021849 0.000006855 -0.000007494 -0.000078243 0.000010404 0.000093087 -0.000164412 -0.000055332 -0.000045745 -0.000001384 0.000103642 0.000085046 0.000049947 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AuxInfo=1/0/N:21,19,16,20,14,12,15,17,13,18,11,10,8,9,5,6,7,1,3,2,4/E:(13,14)(16,17)(18,19,20,21)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1/rA:32O1O1O1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s6s7;s8s9;s11;s11;s12;s13;s13;s5s14;s10s15;s16;s18s19;s17;s12;s12;s14;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000253611 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H11N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.13359999999983 0 1 AuxInfo=1/0/N:21,19,16,20,14,12,15,17,13,18,11,10,8,9,5,6,7,1,3,2,4/E:(13,14)(16,17)(18,19,20,21)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1/rA:32O1O1O1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s6s7;s8s9;s11;s11;s12;s13;s13;s5s14;s10s15;s16;s18s19;s17;s12;s12;s14;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13988.inp" -scrdir="/scratch/" chk=000253611-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 000253611 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000034 0.012404 0.004322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.961480e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1702.3485569991 232 548 232 77 77 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 32 32 32 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 0 286.13359999999983 AuxInfo=1/0/N:21,19,16,20,14,12,15,17,13,18,11,10,8,9,5,6,7,1,3,2,4/E:(13,14)(16,17)(18,19,20,21)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1/rA:32O1O1O1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s6s7;s8s9;s11;s11;s12;s13;s13;s5s14;s10s15;s16;s18s19;s17;s12;s12;s14;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.860130 0.000000 2.279916 2.887280 0.000000 4.714419 2.277880 3.560487 0.000000 5.547446 6.294083 5.360481 4.655942 0.000000 6.101072 6.109266 7.453363 7.561934 9.845175 0.000000 4.786504 4.600618 5.785891 6.501338 9.277153 2.281218 0.000000 1.278772 2.844781 1.280081 3.536574 5.018630 6.474850 5.049173 0.000000 3.646385 1.277321 2.710822 1.279004 5.048194 6.564152 5.339757 2.511384 0.000000 4.950820 4.908650 6.186807 6.475151 8.918560 1.289803 1.288356 5.252720 5.404975 0.000000 2.440708 2.454531 2.446822 2.462776 4.298271 6.167629 5.137212 1.582549 1.599220 5.033697 0.000000 3.228523 3.734830 3.147827 2.761918 2.762235 7.389714 6.583066 2.514702 2.579120 6.347403 1.537128 0.000000 2.822070 2.987676 3.670090 3.410786 5.165148 4.807921 4.182313 2.557729 2.516311 3.786685 1.522989 2.591121 0.000000 3.821851 4.294124 3.002695 3.094735 2.441640 8.747458 7.692686 2.967191 3.188610 7.631654 2.624224 1.539426 3.987740 0.000000 3.006595 2.998872 4.017398 4.235371 6.544306 3.641507 2.766180 2.988145 3.129108 2.488542 2.545800 3.890753 1.416590 5.148586 0.000000 3.885298 4.199497 4.904178 4.075202 4.954008 5.010572 5.011155 3.767948 3.536466 4.278708 2.555821 2.935152 1.417841 4.473649 2.446707 0.000000 5.108882 5.712632 4.496603 4.148132 1.260315 9.907678 9.054179 4.422085 4.525810 8.869111 3.948459 2.529258 5.118061 1.535103 6.407468 5.251528 0.000000 4.135853 4.207582 5.403698 5.381489 7.499414 2.380644 2.383837 4.335593 4.387587 1.490821 3.827090 5.011510 2.428064 6.387006 1.404641 2.787897 7.532155 0.000000 4.824612 5.138163 6.101061 5.274392 6.196684 4.176151 4.799450 4.918662 4.701297 3.779394 3.856360 4.343126 2.459076 5.881950 2.831995 1.412885 6.606985 2.416186 0.000000 4.945132 5.159314 6.327532 5.850866 7.385564 2.769633 3.651833 5.166655 5.067539 2.498090 4.372534 5.228839 2.849784 6.728621 2.471167 2.448936 7.651760 1.411053 1.407574 0.000000 6.179013 6.656152 5.205837 5.057667 2.437093 11.296600 10.287625 5.445170 5.554736 10.209511 5.206688 3.926923 6.504865 2.596495 7.728374 6.743097 1.519977 8.924015 8.112452 9.125553 0.000000 3.108936 4.572741 3.687839 3.834022 2.695623 7.329862 6.712481 2.835790 3.522294 6.369258 2.148638 1.104533 2.749281 2.170902 4.040792 2.803607 2.780536 5.003391 4.106217 5.065614 4.236302 0.000000 4.213102 3.996648 4.060922 2.538477 2.623118 7.560647 6.973021 3.466291 2.753218 6.606450 2.145153 1.103598 2.856131 2.153619 4.231110 2.818817 2.693462 5.201971 4.171987 5.214225 4.110177 1.772525 0.000000 3.381251 4.590042 2.560802 3.865019 3.119185 8.911139 7.698832 2.694631 3.684701 7.755806 2.963560 2.210406 4.337282 1.107799 5.333422 4.989876 2.147488 6.614309 6.362161 7.084868 2.850760 2.531186 3.095303 0.000000 4.330153 3.886454 2.939685 2.507356 3.179169 9.016998 7.816302 3.243623 2.846514 7.858709 2.879937 2.203023 4.340814 1.106074 5.389862 4.972391 2.158725 6.687823 6.377513 7.139830 2.782698 3.103916 2.562989 1.766308 0.000000 2.837645 2.592558 3.553222 4.328648 7.031267 3.947441 2.401344 2.755614 3.094181 2.667273 2.790075 4.285959 2.204053 5.309383 1.093098 3.454407 6.706269 2.156757 3.924268 3.444290 7.901837 4.559078 4.770880 5.349688 5.420047 0.000000 4.322543 4.693637 5.147735 4.022006 4.057869 6.075605 6.084670 4.098803 3.776998 5.371591 2.777472 2.550330 2.187999 4.035727 3.443757 1.093072 4.533886 3.880780 2.161881 3.427877 6.044805 2.334955 2.187879 4.685334 4.619411 4.373879 0.000000 5.746981 6.113447 7.041632 5.986838 6.390326 4.840998 5.773200 5.858697 5.575535 4.665132 4.727132 4.950238 3.445679 6.472523 3.925897 2.172620 6.985612 3.413827 1.093950 2.170695 8.501298 4.612553 4.627464 7.021178 7.023374 5.018215 2.478090 0.000000 5.914691 6.130325 7.376083 6.872502 8.355637 2.423539 3.972464 6.216363 6.112892 2.693638 5.464968 6.297231 3.942267 7.806464 3.448633 3.453193 8.687135 2.170592 2.195827 1.092952 10.173728 6.085533 6.240663 8.159956 8.226312 4.323238 4.346325 2.537221 0.000000 6.731371 6.578565 5.473692 4.800748 3.038463 11.598488 10.544271 5.834297 5.504792 10.497038 5.471876 4.303349 6.809152 2.989909 8.011238 7.084726 2.155913 9.228248 8.461710 9.459381 1.107906 4.833142 4.312659 3.433458 2.770071 8.148058 6.401076 8.863898 10.513488 0.000000 5.938581 6.682269 4.837843 5.380037 3.259346 11.431661 10.250417 5.253395 5.706161 10.292238 5.339236 4.239842 6.722631 2.762437 7.831779 7.144319 2.184671 9.093568 8.531925 9.434500 1.104705 4.530474 4.665793 2.592408 2.906754 7.873164 6.567675 9.018274 10.500959 1.778346 0.000000 6.978208 7.676691 6.207771 6.012901 2.592419 12.054832 11.165433 6.356413 6.535623 11.014516 6.078525 4.689673 7.277077 3.516312 8.553717 7.356317 2.164378 9.684179 8.673705 9.770631 1.100848 4.817324 4.787372 3.743562 3.835489 8.803657 6.558626 8.951235 10.787016 1.790802 1.808092 0.000000 C11H11N3O7 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 0 286.13359999999983 AuxInfo=1/0/N:21,19,16,20,14,12,15,17,13,18,11,10,8,9,5,6,7,1,3,2,4/E:(13,14)(16,17)(18,19,20,21)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1/rA:32O1O1O1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s6s7;s8s9;s11;s11;s12;s13;s13;s5s14;s10s15;s16;s18s19;s17;s12;s12;s14;s14;s15;s16;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6084196 0.1682726 0.1532107 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9451 LenP2D= 30606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.13D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1114.15517435978 -1112.52861509109 1.626559268684 -1111.48279685248 1.045818238616 -1108.90298779268 2.579809059791 -1112.43498880973 -3.532001017042 -1114.77752634222 -2.342537532491 -1114.62726784128 0.150258500938 -1114.73255524842 -0.105287407137 -1114.98358617796 -0.251030929541 -1114.98811201543 -0.004525837475 -1114.99214802450 -0.004036009062 -1114.99659640505 -0.004448380550 -1114.99680906402 -0.000212658979 -1114.99682348124 -0.000014417220 -1114.99683446378 -0.000010982532 -1114.99693338904 -0.000098925268 -1114.99693263108 0.000000757966 -1114.99693330662 -0.000000675541 -1114.99693326088 0.000000045736 -1114.99693389545 -0.000000634565 -1114.99693390446 -0.000000009010 -1114.99693390537 -0.000000000916 -1114.99693390594 -0.000000000569 -1114.99693390598 -0.000000000039 -1114.99693390602 -0.000000000035 -1114.99693390601 0.000000000009 -1114.99693391 26 1.110285761366e+03 -6.014140208595e+03 2.086508956324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604166. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.21D-14 1.01D-09 XBig12= 5.28D+02 1.09D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 9.68D+02 8.45D+00. 96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 1.80D+00 1.61D-01. 96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 1.98D-03 3.84D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 4.54D-07 5.04D-05. 21 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 4.11D-11 7.73D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 9.63D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 492 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.061 -6.853 173.288 13.283 1.843 105.375 438.751 -26.098 457.845 67.995 -0.347 216.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2620.500S 2018-02-12T11:44:20.000+01:00 -18.84852 -18.84758 -18.84700 -18.84576 -18.81780 -18.81756 -18.78146 -14.24968 -14.24790 -14.22829 -10.06332 -10.01844 -10.00009 -9.98320 -9.96669 -9.96577 -9.96428 -9.96010 -9.95817 -9.94167 -9.91992 -1.16319 -1.15139 -1.12776 -1.00741 -1.00414 -0.97771 -0.97291 -0.85939 -0.82726 -0.76417 -0.74992 -0.72688 -0.69820 -0.67202 -0.66481 -0.63645 -0.60947 -0.58036 -0.54525 -0.53797 -0.52747 -0.51695 -0.50355 -0.49407 -0.48591 -0.48462 -0.48215 -0.47924 -0.47638 -0.46389 -0.45606 -0.44641 -0.44190 -0.43166 -0.41444 -0.40712 -0.40482 -0.38227 -0.37541 -0.36812 -0.36235 -0.35903 -0.35451 -0.32967 -0.31719 -0.30868 -0.30719 -0.29563 -0.28813 -0.28465 -0.28207 -0.27883 -0.27340 -0.27300 -0.25515 -0.22708 -0.16965 -0.16647 -0.15576 -0.10224 -0.08768 -0.07465 -0.01163 -0.00109 0.03248 0.05392 0.05993 0.06309 0.07681 0.08561 0.09351 0.10088 0.10574 0.11068 0.11630 0.12526 0.13042 0.13217 0.13814 0.14392 0.15164 0.15472 0.17004 0.17342 0.19081 0.19604 0.20005 0.20536 0.21251 0.21668 0.22532 0.23426 0.24110 0.24431 0.25710 0.26846 0.27337 0.27754 0.28900 0.29291 0.30045 0.30781 0.31570 0.32559 0.33347 0.33834 0.34353 0.35203 0.35753 0.36904 0.37857 0.38021 0.38975 0.40309 0.41007 0.41493 0.43168 0.45029 0.45856 0.46223 0.47026 0.49001 0.49328 0.50238 0.51622 0.51965 0.53363 0.53936 0.54677 0.56204 0.56898 0.57838 0.58570 0.59250 0.59843 0.60818 0.62313 0.62987 0.63359 0.65618 0.65876 0.68009 0.68974 0.69974 0.71986 0.72541 0.75263 0.76030 0.77299 0.78822 0.79830 0.80655 0.81644 0.84015 0.84837 0.85057 0.87012 0.87834 0.90391 0.92789 0.93617 0.94170 0.95004 0.97618 0.99546 1.02836 1.04076 1.06324 1.07110 1.07444 1.10157 1.11484 1.16304 1.16617 1.21713 1.24159 1.24864 1.31487 1.34324 1.35738 1.38067 1.41759 1.47145 1.53682 1.57883 1.60115 1.62210 1.68744 1.73755 1.74796 22.26133 22.41648 22.50640 22.51512 22.55731 22.59116 22.59694 22.63767 22.66137 22.67356 22.73424 31.23975 31.27782 31.32895 41.41482 41.42153 41.43229 41.49735 41.50199 41.52760 41.54005 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 O O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.156810 -0.153589 -0.154534 -0.170806 -0.213943 -0.194869 -0.186640 0.074346 0.098098 0.022930 0.144892 -0.437413 0.481040 -0.525107 -0.429588 -0.397567 0.234642 0.361332 -0.203810 -0.363872 -0.771103 0.266176 0.260595 0.258056 0.271585 0.320358 0.271604 0.249019 0.296872 0.248938 0.238287 0.260883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O N N N C C C C C C C C C C C -0.156810 -0.153589 -0.154534 -0.170806 -0.213943 -0.194869 -0.186640 0.074346 0.098098 0.022930 0.144892 0.089358 0.481040 0.004534 -0.109230 -0.125963 0.234642 0.361332 0.045209 -0.067000 -0.022995 0.00000 1.70784003e+00 1.50771815e+00 8.91462961e-03 2.28060894e+02 -6.85288655e+00 1.73288499e+02 1.32830424e+01 1.84329042e+00 1.05375292e+02 -2.9591 -0.0006 -0.0004 0.0004 3.7531 7.5077 19.4491 24.8193 44.7716 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0003 24.5079 44.7413 48.5508 56.2669 59.4910 72.1996 81.9707 94.8702 115.4048 136.8612 174.9225 178.7728 183.7164 224.3475 242.4131 252.8594 289.5465 315.6975 333.7847 376.4491 391.4662 424.6808 427.8770 463.7757 475.3404 506.3731 524.4660 552.0660 596.0127 635.5373 648.0954 685.6955 690.3561 694.1014 715.4074 736.3253 755.3370 778.8117 799.6884 824.9065 833.3054 925.6816 942.5025 951.8046 955.5358 960.1281 990.3686 1006.8555 1054.7003 1069.9153 1094.9440 1098.7444 1116.3703 1178.4625 1180.2694 1186.6308 1194.5650 1208.2460 1214.3525 1241.6145 1291.8259 1302.1599 1308.2059 1355.6968 1375.0085 1380.1499 1388.0511 1413.1300 1419.0305 1434.9471 1439.4964 1442.8325 1447.0526 1455.6064 1481.6932 1589.1180 1616.8618 1632.6215 2982.6949 2995.3103 3023.9760 3049.6190 3069.6582 3089.3819 3124.4765 3158.6614 3177.2286 3182.1594 3190.4169 6.5136 4.8350 5.4816 9.4243 5.6409 5.6838 1.2866 7.1601 9.4583 6.6047 3.1645 6.0625 8.6557 7.6643 4.4851 3.5904 8.5961 3.6201 10.3692 8.2332 10.2405 5.7233 3.3111 3.9325 2.0664 7.6271 6.3691 6.8478 6.1378 4.5345 3.9707 6.4051 3.9752 8.2779 2.9665 4.3668 4.4334 12.3236 2.1114 7.9980 1.5549 4.1261 1.4737 3.5409 1.6493 1.5598 1.8779 6.1169 1.3608 4.3188 2.2271 1.5978 2.0507 4.2268 6.7615 2.3820 1.3015 1.3044 4.3887 6.8080 4.0900 1.6396 1.2698 1.1843 1.6017 1.2344 10.1444 6.9556 9.8116 1.5094 1.4495 2.3376 1.1098 2.2560 1.0611 2.4277 6.3417 6.9283 7.5450 1.0396 1.0612 1.0606 1.0961 1.0946 1.1015 1.1005 1.0882 1.0931 1.0926 1.0981 0.0014 0.0017 0.0065 0.0131 0.0105 0.0119 0.0040 0.0283 0.0502 0.0518 0.0349 0.1093 0.1630 0.1524 0.1330 0.1243 0.3238 0.1788 0.6089 0.5404 0.8550 0.5168 0.3518 0.4242 0.2619 1.0154 0.9622 1.1098 1.1022 0.9490 0.9449 1.5851 1.1012 2.3244 0.8421 1.3168 1.4162 4.1426 0.7545 3.0135 0.6234 1.6881 0.7440 1.8532 0.8804 0.8391 1.0200 3.5349 0.8128 2.8306 1.5021 1.1287 1.4587 3.1037 5.5325 1.9551 1.0797 1.0967 3.7749 5.9151 3.7149 1.6121 1.2686 1.1942 1.7344 1.3751 11.3849 7.8958 11.5440 1.7907 1.7584 2.8540 1.3612 2.7833 1.3246 3.1403 9.4356 10.6714 11.8490 5.4491 5.6098 5.7140 6.0061 6.0768 6.1940 6.3298 6.3967 6.5017 6.5185 6.5854 0.2100 8.5286 0.6956 0.7251 0.7382 0.5610 0.7049 0.7896 0.3046 3.6977 2.0873 3.2378 3.0387 3.8541 5.8576 1.0116 3.7544 0.6109 2.5606 0.4568 2.8666 0.9253 1.2055 7.7325 2.4523 6.1408 5.3286 5.8459 5.7551 1.6937 2.1951 1.8669 12.7362 19.7480 36.1082 3.7876 63.6647 24.2199 4.4893 7.4425 29.4568 0.4672 5.7317 8.9476 1.5427 6.5370 1.4640 0.6150 0.6763 2.5168 1.4736 19.2050 30.0088 1.8773 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