Gaussian 09 GINC-KIMIK2073 CBGUSER 000289057 EM64L-G09RevD.01 13-Apr-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 224.12869999999987 0 1 AuxInfo=1/0/N:10,11,12,13,16,8,9,17,14,15,7,5,6,3,4,1,2/E:(1,2,3,4)(6,7)/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1OO1NNCCCCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8s10;s9;s9s12;s1s6s7;s2s5s6;s6;s3s4s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22051.inp" -scrdir="/scratch/" chk=000289057.chk nprocshared=4 mem=3GB #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 000289057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 16 16 16 14 15 17 31 17 7 15 28 14 15 16 8 9 14 10 11 18 12 13 19 11 20 21 22 23 13 24 25 26 27 17 29 30 1.2 1.2068 1.3735 0.9988 1.2067 1.4904 1.4012 1.0088 1.4287 1.4504 1.4626 1.5221 1.5249 1.5716 1.5203 1.5206 1.1035 1.5217 1.521 1.1018 1.5127 1.089 1.0893 1.0891 1.0872 1.5119 1.0884 1.0925 1.0869 1.0894 1.5186 1.1236 1.1242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 15 14 14 15 5 5 5 8 8 9 7 7 7 10 11 7 7 7 12 13 8 8 11 11 20 8 8 10 10 22 9 9 13 13 24 9 9 12 12 26 1 1 6 2 2 5 6 6 6 17 17 29 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 31 15 28 28 15 16 16 8 9 14 9 14 14 10 11 18 18 18 12 13 19 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 26 27 26 27 27 6 7 7 5 6 6 17 29 30 29 30 30 4 16 16 111.9175 113.6251 122.1533 124.1481 112.4104 124.4419 122.0179 113.3855 113.3972 101.9841 110.7382 109.0184 107.7397 122.3495 121.3381 110.5519 117.1958 117.5182 120.7213 122.6322 110.9325 117.3034 117.145 120.1781 118.8486 119.8416 119.8354 110.1913 118.9486 120.0174 119.8159 119.886 110.2188 119.112 119.469 120.0349 119.8975 110.2965 120.7797 118.5701 119.6456 119.7276 110.1627 124.7843 129.215 105.9849 127.9301 126.11 105.9154 114.4106 109.2724 109.4946 108.1963 108.0414 107.175 120.1821 113.0464 126.7715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 31 31 15 15 15 28 28 28 7 7 28 28 15 15 16 16 14 14 16 16 14 14 14 15 15 15 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 8 8 9 9 7 7 18 18 7 7 18 18 7 7 19 19 7 7 19 19 20 20 21 21 24 24 25 25 6 6 29 29 30 30 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 16 16 17 17 7 7 7 7 7 7 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 17 17 17 17 17 17 4 16 8 9 14 8 9 14 2 6 2 6 1 7 1 7 2 5 2 5 17 29 30 17 29 30 10 11 18 10 11 18 10 11 18 12 13 19 12 13 19 12 13 19 1 6 1 6 1 6 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 22 23 22 23 26 27 26 27 3 4 3 4 3 4 -0.473 179.4722 119.6775 -112.9164 2.6294 -63.3218 64.0843 179.6301 179.3369 -2.9931 2.4053 -179.9248 -179.1699 -0.5026 12.8136 -168.5191 179.8346 2.1095 -11.8166 170.4582 83.836 -37.6289 -154.7341 -83.0796 155.4556 38.3503 -21.7708 49.9106 -166.3814 -150.5523 -78.8708 64.8372 91.0805 162.7619 -53.5301 50.6212 -20.7964 -166.3822 179.3964 107.9787 -37.607 -61.4621 -132.8798 81.5345 177.3997 -1.1876 57.244 -121.3433 -62.9884 118.4244 0.7605 -140.1504 143.1948 2.2838 138.5732 -2.2962 -2.7496 -143.6191 137.8083 -2.6084 -2.9479 -143.3647 0.3043 -141.064 143.919 2.5507 -141.8503 0.2209 0.1237 142.195 -140.899 0.5172 1.72 143.1362 1.5161 -178.543 123.5705 -56.4886 -120.7094 59.2315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7891 LenP2D= 26555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.38D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00201 0.00457 0.00608 0.00700 0.00900 0.01036 0.01457 0.01742 0.01784 0.01950 0.02127 0.02228 0.02481 0.02684 0.02935 0.02952 0.02956 0.03020 0.03289 0.03587 0.03918 0.04040 0.04362 0.04483 0.04981 0.06232 0.06854 0.08138 0.08405 0.09399 0.09740 0.10255 0.10407 0.10421 0.10875 0.12402 0.13459 0.13708 0.14813 0.15680 0.15878 0.15971 0.16187 0.16639 0.17839 0.18620 0.24210 0.24348 0.24720 0.24988 0.25124 0.25566 0.25655 0.25929 0.26091 0.26949 0.27168 0.28385 0.29704 0.30181 0.30267 0.30597 0.30909 0.31228 0.31588 0.33312 0.33496 0.34342 0.34805 0.34875 0.34891 0.34918 0.34989 0.35042 0.35156 0.35944 0.36868 0.38466 0.41429 0.44378 0.46410 0.48097 0.50417 0.85947 1.02028 1.03042 RFO step: Lambda=-4.71109968D-09. 1 2 3 0.00099956 0.00000101 0.00000000 0.00000079 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.36764 2.36955 2.63661 1.88118 2.35625 2.78732 2.61878 1.92259 2.64657 2.71375 2.74289 2.90795 2.90831 2.94232 2.89294 2.89540 2.07098 2.89059 2.89805 2.07059 2.90936 2.06839 2.06566 2.06600 2.06953 2.90770 2.06575 2.06762 2.06923 2.06613 2.89206 2.08434 2.08984 1.90650 1.99368 2.17558 2.11391 1.95871 2.18253 2.13931 1.98199 1.98041 1.76217 1.93025 1.90024 1.89876 2.12978 2.13112 1.94147 2.02742 2.03345 2.12597 2.13374 1.94301 2.02751 2.03246 2.06049 2.05924 2.04266 2.07045 1.99969 2.05810 2.07797 2.07250 2.04998 1.98465 2.05643 2.05689 2.07057 2.04994 1.99839 2.07983 2.05590 2.04771 2.07414 1.98567 2.20165 2.21500 1.86653 2.25483 2.18467 1.84363 2.00680 1.92612 1.88350 1.87178 1.87800 1.89465 2.15128 1.96590 2.16574 0.01571 3.13336 2.02742 -2.03184 -0.00342 -1.10874 1.11520 -3.13958 -3.13291 -0.00230 0.00346 3.13407 3.13338 -0.01019 0.06844 -3.07513 3.13919 0.00802 -0.07687 3.07514 1.33563 -0.78405 -2.85173 -1.72174 2.44177 0.37409 -0.55969 0.71014 -3.05960 -2.80946 -1.53963 0.97382 1.38838 2.65821 -1.11153 0.65094 -0.61740 -3.13543 2.90155 1.63322 -0.88481 -1.29539 -2.56372 1.20143 -3.13564 0.00795 1.05717 -2.08242 -1.04767 2.09592 0.08362 -2.44314 2.55446 0.02769 2.44284 -0.08088 -0.04007 -2.56379 2.43681 -0.07677 -0.03119 -2.54478 0.07893 -2.44631 2.56756 0.04232 -2.51860 -0.01740 -0.00286 2.49834 -2.49824 0.00396 0.02716 2.52936 0.23120 -2.93457 2.38016 -0.78561 -1.86766 1.24976 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00021 0.00021 0.00005 -0.00008 0.00000 0.00000 0.00004 -0.00004 -0.00007 0.00011 0.00011 0.00011 0.00007 0.00002 0.00003 -0.00001 0.00006 0.00005 0.00014 0.00013 0.00025 0.00021 0.00024 0.00019 -0.00018 -0.00017 -0.00016 -0.00015 0.00206 0.00213 0.00213 0.00204 0.00211 0.00211 0.00010 0.00010 0.00007 0.00009 0.00009 0.00007 0.00012 0.00013 0.00010 0.00006 0.00008 0.00007 0.00007 0.00009 0.00008 0.00008 0.00010 0.00009 -0.00021 -0.00017 -0.00023 -0.00019 -0.00022 -0.00017 0.00001 0.00001 0.00004 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00003 0.00006 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00210 -0.00191 -0.00231 -0.00212 -0.00232 -0.00214 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00000 0.00009 0.00007 0.00006 -0.00006 -0.00008 -0.00009 -0.00004 -0.00006 0.00010 0.00009 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00006 0.00007 -0.00001 0.00001 0.00000 -0.00006 -0.00004 -0.00005 0.00008 0.00007 0.00008 0.00009 0.00009 0.00009 0.00010 0.00009 0.00009 -0.00004 -0.00005 0.00000 -0.00005 -0.00006 -0.00001 -0.00003 -0.00004 0.00001 -0.00006 -0.00004 -0.00007 -0.00006 -0.00006 -0.00005 -0.00007 -0.00001 -0.00006 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00005 -0.00004 -0.00007 -0.00003 -0.00001 -0.00007 -0.00005 -0.00001 0.00003 0.00006 0.00009 0.00000 0.00001 -0.00005 -0.00004 0.00015 0.00010 0.00014 0.00009 0.00013 0.00008 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00005 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00021 0.00022 0.00003 -0.00008 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00011 0.00021 0.00019 0.00013 -0.00004 -0.00005 -0.00011 0.00001 -0.00001 0.00024 0.00022 0.00028 0.00022 0.00022 0.00016 -0.00016 -0.00014 -0.00011 -0.00009 0.00205 0.00215 0.00213 0.00198 0.00208 0.00207 0.00017 0.00017 0.00015 0.00018 0.00018 0.00015 0.00022 0.00022 0.00019 0.00002 0.00003 0.00007 0.00002 0.00003 0.00007 0.00005 0.00006 0.00009 -0.00027 -0.00021 -0.00030 -0.00025 -0.00028 -0.00022 -0.00006 0.00000 -0.00002 0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00007 -0.00003 -0.00004 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00195 -0.00181 -0.00217 -0.00203 -0.00219 -0.00205 2.36765 2.36956 2.63660 1.88118 2.35626 2.78730 2.61879 1.92259 2.64658 2.71373 2.74287 2.90794 2.90834 2.94230 2.89294 2.89539 2.07098 2.89060 2.89804 2.07059 2.90936 2.06840 2.06566 2.06600 2.06954 2.90769 2.06575 2.06763 2.06923 2.06614 2.89205 2.08436 2.08982 1.90649 1.99368 2.17558 2.11391 1.95870 2.18246 2.13938 1.98200 1.98041 1.76218 1.93023 1.90030 1.89871 2.12980 2.13110 1.94149 2.02740 2.03344 2.12597 2.13373 1.94300 2.02754 2.03246 2.06047 2.05924 2.04268 2.07047 1.99967 2.05809 2.07796 2.07250 2.05000 1.98463 2.05644 2.05692 2.07057 2.04996 1.99836 2.07983 2.05591 2.04773 2.07415 1.98565 2.20164 2.21501 1.86653 2.25482 2.18467 1.84363 2.00684 1.92591 1.88372 1.87181 1.87793 1.89465 2.15127 1.96594 2.16571 0.01569 3.13347 2.02762 -2.03165 -0.00329 -1.10877 1.11514 -3.13968 -3.13290 -0.00231 0.00370 3.13429 3.13366 -0.00997 0.06866 -3.07497 3.13903 0.00788 -0.07697 3.07506 1.33768 -0.78190 -2.84960 -1.71976 2.44385 0.37616 -0.55952 0.71031 -3.05945 -2.80928 -1.53945 0.97398 1.38860 2.65843 -1.11133 0.65096 -0.61736 -3.13536 2.90158 1.63325 -0.88474 -1.29534 -2.56366 1.20153 -3.13590 0.00775 1.05687 -2.08267 -1.04795 2.09570 0.08356 -2.44314 2.55443 0.02773 2.44279 -0.08088 -0.04009 -2.56376 2.43683 -0.07675 -0.03121 -2.54479 0.07890 -2.44629 2.56749 0.04229 -2.51864 -0.01740 -0.00285 2.49838 -2.49825 0.00395 0.02712 2.52932 0.22926 -2.93638 2.37799 -0.78764 -1.86985 1.24770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.006027 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.292687e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 16 16 16 14 15 17 31 17 7 15 28 14 15 16 8 9 14 10 11 18 12 13 19 11 20 21 22 23 13 24 25 26 27 17 29 30 1.2529 1.2539 1.3952 0.9955 1.2469 1.475 1.3858 1.0174 1.4005 1.4361 1.4515 1.5388 1.539 1.557 1.5309 1.5322 1.0959 1.5296 1.5336 1.0957 1.5396 1.0945 1.0931 1.0933 1.0951 1.5387 1.0931 1.0941 1.095 1.0934 1.5304 1.103 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 7 7 15 14 14 15 5 5 5 8 8 9 7 7 7 10 11 7 7 7 12 13 8 8 11 11 20 8 8 10 10 22 9 9 13 13 24 9 9 12 12 26 1 1 6 2 2 5 6 6 6 17 17 29 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 31 15 28 28 15 16 16 8 9 14 9 14 14 10 11 18 18 18 12 13 19 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 26 27 26 27 27 6 7 7 5 6 6 17 29 30 29 30 30 4 16 16 109.2343 114.2296 124.6514 121.1183 112.2256 125.0495 122.5735 113.5595 113.469 100.9651 110.5954 108.8759 108.7907 122.0276 122.1043 111.2381 116.1626 116.5079 121.8089 122.2541 111.3265 116.1677 116.4512 118.0573 117.9857 117.036 118.6278 114.5737 117.9204 119.059 118.7453 117.4549 113.7119 117.825 117.8509 118.6346 117.4531 114.4991 119.1658 117.7945 117.3251 118.8395 113.7708 126.1452 126.9103 106.9444 129.1922 125.1724 105.6323 114.9814 110.3584 107.9164 107.2448 107.6016 108.5552 123.2591 112.6379 124.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 31 31 15 15 15 28 28 28 7 7 28 28 15 15 16 16 14 14 16 16 14 14 14 15 15 15 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 8 8 9 9 7 7 18 18 7 7 18 18 7 7 19 19 7 7 19 19 20 20 21 21 24 24 25 25 6 6 29 29 30 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 16 17 17 7 7 7 7 7 7 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 17 17 17 17 17 4 16 8 9 14 8 9 14 2 6 2 6 1 7 1 7 2 5 2 5 17 29 30 17 29 30 10 11 18 10 11 18 10 11 18 12 13 19 12 13 19 12 13 19 1 6 1 6 1 6 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 22 23 22 23 26 27 26 27 3 4 3 4 3 0.9003 179.5281 116.1624 -116.4156 -0.196 -63.5261 63.896 -179.8845 -179.5024 -0.1319 0.1982 179.5687 179.5294 -0.5839 3.9215 -176.1918 179.8624 0.4593 -4.4042 176.1927 76.5258 -44.9225 -163.3919 -98.6484 139.9032 21.4338 -32.0681 40.6879 -175.302 -160.9702 -88.2141 55.7959 79.5482 152.3042 -63.6857 37.2959 -35.3741 -179.6468 166.2467 93.5766 -50.696 -74.2204 -146.8904 68.837 -179.6587 0.4558 60.5715 -119.3141 -60.0272 120.0873 4.7912 -139.9818 146.3595 1.5865 139.9643 -4.6341 -2.2958 -146.8942 139.619 -4.3988 -1.7873 -145.8051 4.5224 -140.163 147.1102 2.4248 -144.3051 -0.9967 -0.1638 143.1446 -143.1388 0.227 1.5559 144.9217 13.2469 -168.1385 136.3732 -45.0122 -107.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:10,11,12,13,16,8,9,17,14,15,7,5,6,3,4,1,2/E:(1,2,3,4)(6,7)/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1OO1NNCCCCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8s10;s9;s9s12;s1s6s7;s2s5s6;s6;s3s4s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643125 0.000000 3.671099 3.596421 0.000000 4.608931 4.587441 2.238053 0.000000 3.558973 2.344927 3.941812 5.591017 0.000000 2.331766 2.371302 2.661863 3.657645 2.276264 0.000000 2.508911 3.588775 4.046100 5.721086 1.490386 2.397432 0.000000 3.078231 4.615618 5.485965 6.967740 2.517748 3.474215 1.522146 0.000000 3.091719 4.560865 4.117162 6.098101 2.520209 3.434803 1.524875 2.507180 0.000000 4.104616 4.663611 6.388349 7.649070 2.970880 4.008109 2.665488 1.520320 3.891309 0.000000 4.595429 5.243848 6.666914 8.265992 3.115465 4.690335 2.652655 1.520571 3.338358 1.512711 0.000000 3.700373 4.569234 3.296571 5.471238 3.112508 3.676526 2.647987 3.941424 1.521744 5.234710 4.753571 0.000000 4.530678 4.842720 4.581041 6.761316 2.976801 4.389118 2.672112 3.620872 1.521027 4.785934 3.948921 1.511950 0.000000 1.199993 3.548840 3.236785 4.497634 2.379902 1.428662 1.571612 2.519128 2.501122 3.469744 3.944837 3.133004 3.803357 0.000000 3.538398 1.206838 3.191356 4.481333 1.401182 1.450355 2.420400 3.525715 3.473862 3.813036 4.341573 3.680586 4.001580 2.392594 0.000000 2.958746 2.957664 2.413664 2.440523 3.669023 1.462615 3.812932 4.848465 4.678932 5.316269 6.118444 4.630831 5.597194 2.558111 2.547968 0.000000 3.650174 3.616845 1.373480 1.206651 4.397971 2.506268 4.527762 5.800452 4.963588 6.502946 7.073330 4.445633 5.662836 3.369034 3.345097 1.518630 0.000000 2.808115 5.467709 5.803713 7.176693 3.455738 3.929388 2.171198 1.103540 2.801496 2.250052 2.254002 4.248806 4.112499 2.704591 4.317891 5.158089 6.069162 0.000000 3.133335 5.549855 4.844392 6.704523 3.459428 4.138329 2.177049 2.608370 1.101752 4.111989 3.456592 2.251148 2.248671 2.931444 4.407646 5.313929 5.621290 2.476203 0.000000 4.420355 3.916672 6.186939 7.343294 2.661893 3.728082 2.902763 2.271941 4.278210 1.088970 2.261317 5.429987 5.026550 3.596819 3.277314 4.975904 6.216988 3.153556 4.733114 0.000000 4.482603 5.497332 7.156132 8.223326 3.987948 4.671781 3.553797 2.257439 4.756624 1.089292 2.261511 6.146506 5.765889 4.083154 4.674666 5.844461 7.129993 2.550695 4.805000 1.786411 0.000000 5.238026 6.331478 7.580688 9.191956 4.173278 5.658509 3.538190 2.258667 3.971653 2.261175 1.089144 5.435415 4.550268 4.767430 5.408604 7.064823 8.008880 2.558162 3.819236 3.151022 2.596184 0.000000 5.179931 5.019372 6.669192 8.409914 2.929562 4.904834 2.878891 2.268975 3.378523 2.260381 1.087220 4.604607 3.562842 4.353586 4.256896 6.361576 7.204135 3.155120 3.722591 2.596326 3.151212 1.785154 0.000000 4.060202 5.524107 3.592796 5.673624 4.168741 4.430752 3.532749 4.715749 2.260979 6.109257 5.583355 1.088427 2.262311 3.782507 4.644804 5.193289 4.788028 4.815516 2.557296 6.397343 6.951707 6.147264 5.507244 0.000000 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-0.06505 -0.00298 -0.00413 0.00608 0.00251 0.00364 -0.01453 0.00914 -0.00354 0.00761 0.00389 -0.00494 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85921 0.97384 0.83048 1.27529 1.05009 1.09152 0.40482 0.35883 0.19374 1.13243 0.85925 0.97280 0.82265 1.22907 1.07101 1.11949 0.36860 0.36654 0.25576 1.13230 0.85946 0.94913 0.87838 1.21447 0.99930 1.25437 0.42142 0.21001 0.50104 1.13246 0.85921 0.97575 0.83181 1.08225 1.29438 1.03155 0.20259 0.43234 0.35796 1.15909 0.83117 0.80975 0.77399 0.97458 1.18920 0.96140 0.19118 0.46307 0.14992 1.15923 0.83100 0.82294 0.71433 0.95280 1.15654 0.96963 0.10073 0.43249 0.09277 1.17437 0.81381 0.73675 0.55380 0.89937 0.90806 0.76023 -0.03560 0.00037 -0.12987 1.17421 0.81418 0.73058 0.52732 0.86288 0.87973 0.91889 0.04446 0.06975 0.19009 1.17421 0.81417 0.73068 0.53717 0.91398 0.83522 0.90923 0.11673 0.00182 0.16737 1.17418 0.81438 0.73102 0.59430 0.90039 0.85974 0.93784 0.15736 0.10210 0.22179 1.17418 0.81439 0.73199 0.57640 0.87579 0.89508 0.92758 0.14853 0.14973 0.21805 1.17417 0.81435 0.73107 0.59383 0.87479 0.90794 0.91945 0.10814 0.17301 0.19886 1.17419 0.81438 0.73145 0.58354 0.89050 0.90768 0.89751 0.14881 0.20394 0.16649 1.17452 0.81393 0.79171 0.24483 0.88623 0.73769 0.87142 0.07205 0.13860 0.08311 1.17444 0.81433 0.79150 0.10730 0.85908 0.79166 0.86598 0.15054 0.14642 0.10515 1.17425 0.81428 0.73151 0.67636 0.77140 0.90786 0.98672 0.05756 0.14323 0.20581 1.17461 0.81400 0.81540 0.18345 0.87029 0.86144 0.72938 0.07132 0.08595 0.16792 0.51113 0.22367 0.51268 0.23397 0.51303 0.24726 0.51495 0.24590 0.51519 0.23717 0.51725 0.26602 0.51586 0.24943 0.51070 0.21688 0.51709 0.26571 0.51536 0.23836 0.49273 0.19567 0.49361 0.22292 0.49306 0.22269 0.46647 0.14529 3.8831 -1.4024 0.1307 4.1307 -102.2006 -90.7908 -110.2922 1.9477 1.3364 -3.5601 -1.1061 10.3037 -9.1977 1.9477 1.3364 -3.5601 58.3308 -12.0690 -17.7507 -30.1174 -2.3865 -1.2069 11.6578 -9.3809 -13.7150 4.6282 -3455.0607 -1121.4566 -784.8012 -141.2095 -23.7366 -74.5185 5.8022 74.0848 -24.3643 -620.0390 -586.5281 -320.1106 -34.1400 -6.9170 -27.7912 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 0 224.12869999999987 AuxInfo=1/0/N:10,11,12,13,16,8,9,17,14,15,7,5,6,3,4,1,2/E:(1,2,3,4)(6,7)/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1OO1NNCCCCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8s10;s9;s9s12;s1s6s7;s2s5s6;s6;s3s4s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703403 0.000000 3.590690 3.796169 0.000000 4.394594 4.858766 2.325844 0.000000 3.565091 2.385136 4.122747 5.737260 0.000000 2.366672 2.389367 2.697349 3.678973 2.248376 0.000000 2.517373 3.621555 4.185237 5.764173 1.474986 2.378390 0.000000 3.093737 4.630451 5.596066 6.907346 2.521506 3.448407 1.538823 0.000000 3.088218 4.635701 4.339090 6.257484 2.520363 3.454099 1.539013 2.530354 0.000000 3.999205 4.637143 6.406636 7.416550 3.030422 3.875077 2.685183 1.530879 3.957164 0.000000 4.617829 5.151367 6.821578 8.218454 3.083927 4.600883 2.687314 1.532178 3.467205 1.539567 0.000000 3.912224 4.651484 3.795917 6.009320 3.053310 3.838720 2.681420 3.966684 1.529637 5.279322 4.786778 0.000000 4.602216 5.096072 5.170864 7.314224 3.053400 4.561625 2.690650 3.520350 1.533582 4.791072 3.896906 1.538690 0.000000 1.252900 3.551748 3.243861 4.415209 2.339557 1.400507 1.557009 2.518438 2.517253 3.362874 3.924625 3.305242 3.902710 0.000000 3.560560 1.253911 3.368114 4.669230 1.385798 1.436055 2.402860 3.496808 3.497837 3.745872 4.232495 3.742108 4.182159 2.354818 0.000000 2.979248 2.947731 2.435694 2.456793 3.639710 1.451474 3.792972 4.778823 4.742056 5.065019 5.969655 4.928097 5.869226 2.530416 2.532475 0.000000 3.506293 3.807972 1.395234 1.246875 4.502193 2.514994 4.567028 5.775626 5.094136 6.334858 7.049667 4.888219 6.130416 3.304526 3.483697 1.530411 0.000000 2.914852 5.538368 5.925694 7.137526 3.464361 3.994904 2.188789 1.095914 2.756965 2.241449 2.246657 4.273388 3.901235 2.798400 4.344615 5.199242 6.085021 0.000000 2.966031 5.568155 4.834135 6.589804 3.465453 4.045275 2.189908 2.720038 1.095708 4.247571 3.776324 2.240230 2.247094 2.842022 4.370996 5.223961 5.517151 2.490685 0.000000 4.243613 3.832308 6.130421 7.042018 2.713046 3.498642 2.883283 2.262276 4.321782 1.094547 2.258373 5.440588 5.085590 3.404791 3.149121 4.604462 5.969166 3.142915 4.818418 0.000000 4.359960 5.525747 7.133356 7.912625 4.070329 4.575379 3.569538 2.260297 4.781574 1.093098 2.275465 6.181809 5.714327 3.990524 4.655396 5.605488 6.920471 2.527238 4.878226 1.840656 0.000000 5.287246 6.244483 7.751699 9.146873 4.136662 5.591682 3.570878 2.260871 4.090322 2.276941 1.093279 5.464125 4.424434 4.774337 5.309829 6.942073 7.997355 2.533573 4.173743 3.155240 2.589068 0.000000 5.190783 4.808903 6.846476 8.398350 2.828922 4.747076 2.904057 2.275288 3.577862 2.263699 1.095150 4.646367 3.628906 4.298576 4.055850 6.151865 7.186250 3.157535 4.135437 2.542071 3.154812 1.832368 0.000000 4.265128 5.567940 3.984083 6.168992 4.100377 4.559323 3.563721 4.771745 2.257377 6.172937 5.678313 1.093146 2.274786 3.939407 4.672927 5.474264 5.173215 4.878179 2.523333 6.410419 7.002040 6.256546 5.622977 0.000000 4.100804 3.848161 3.150338 5.429079 2.755410 3.412938 2.873531 4.335140 2.258469 5.448941 5.130764 1.094139 2.262080 3.300685 3.134204 4.391299 4.293197 4.825908 3.138038 5.389314 6.413535 5.954248 4.865451 1.839583 0.000000 5.170266 4.701433 5.513578 7.642113 2.775920 4.675803 2.910450 3.667276 2.277631 4.668726 3.703918 2.261280 1.094989 4.264795 3.965570 6.024073 6.420403 4.296094 3.159328 4.806544 5.676799 4.316566 3.143441 3.152878 2.545892 0.000000 5.296671 6.187654 6.051463 8.203843 4.099329 5.566915 3.573442 4.137873 2.260757 5.458804 4.383510 2.277268 1.093350 4.769452 5.262489 6.859280 7.055911 4.318509 2.531853 5.896983 6.295132 4.670707 4.175095 2.589940 3.160608 1.832908 0.000000 4.535824 2.705849 4.913532 6.618736 1.017392 3.219236 2.217463 2.959494 2.960266 3.307905 3.020890 3.368034 2.999561 3.334121 2.100669 4.555461 5.385604 3.977825 3.963304 2.956693 4.398622 4.036223 2.414864 4.460633 3.069949 2.372655 3.992865 0.000000 2.828488 3.859223 3.234972 2.678103 4.310804 2.106482 4.199920 4.914901 5.217576 5.098978 6.180080 5.618716 6.502706 2.769793 3.354373 1.102985 2.135317 5.168647 5.514843 4.733762 5.432649 7.071303 6.533885 6.105081 5.237205 6.738082 7.434870 5.268741 0.000000 4.002511 2.530403 3.054923 2.839519 3.920442 2.077833 4.421468 5.359616 5.480155 5.403098 6.363478 5.599457 6.456460 3.387201 2.603728 1.105898 2.142141 5.926952 6.087696 4.738287 5.966346 7.388388 6.423874 6.236733 4.917790 6.440449 7.501050 4.697453 1.793294 0.000000 4.328393 4.669665 0.995478 2.409237 5.037145 3.687488 5.054807 6.480581 5.004276 7.363059 7.721191 4.260947 5.735439 4.138205 4.327951 3.298517 1.962847 6.742183 5.421208 7.117424 8.080694 8.622665 7.735670 4.221423 3.647556 6.143164 6.529152 5.779468 3.997955 3.859111 0.000000 0.7474917 0.3440064 0.3129268 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7870 LenP2D= 26397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.30D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.457251161420 -836.183402157747 0.273849003673 -836.744335920964 -0.560933763217 -836.799132115430 -0.054796194466 -836.872021892267 -0.072889776837 -836.890952148961 -0.018930256694 -836.892977489446 -0.002025340485 -836.893134844979 -0.000157355534 -836.893142131580 -0.000007286601 -836.893084127461 0.000058004119 -836.893083017817 0.000001109644 -836.893084705593 -0.000001687777 -836.893084726036 -0.000000020443 -836.893084758892 -0.000000032856 -836.893084763868 -0.000000004976 -836.893084764021 -0.000000000153 -836.893084764033 -0.000000000012 -836.893084764045 -0.000000000013 -836.893084764 18 8.336805272644e+02 -4.535479046494e+03 1.575157959185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52774237e+00 -5.51765180e-01 5.14238013e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 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 -0.011094761 -0.005565638 -0.076054744 -0.035040384 0.015399457 0.057360879 0.021674850 -0.017508875 0.006905090 -0.067114753 0.005576067 -0.010638441 -0.012092953 -0.002391476 -0.024683192 0.004648186 -0.005505173 0.002058995 -0.009732892 0.006095005 0.007572624 -0.001254290 -0.001428675 -0.009826035 0.002333561 0.000077573 -0.009736215 -0.005759190 0.016159575 -0.001310940 0.013385102 -0.006741098 0.000525842 -0.013794589 -0.006597359 -0.001086304 0.013953498 -0.006211014 0.007036816 0.006291432 0.011687031 0.086867491 0.039057966 -0.013611137 -0.057063143 0.004693027 0.018055474 -0.002370621 0.040275069 0.000303485 0.005620596 0.001648239 0.001501136 0.004266925 -0.001846365 -0.001891210 0.003689703 -0.002744018 -0.004327430 0.005234603 0.003484590 -0.000037721 -0.005180095 0.001576505 0.002058944 -0.004668661 -0.003547944 -0.001749954 0.006814796 0.004023732 -0.003432219 -0.004281400 0.002436308 0.005207356 0.002876987 -0.004072480 0.004674188 0.004868966 0.001498771 -0.002955286 -0.004766233 0.001336329 0.000351290 0.008403724 0.002223247 -0.005372463 0.009940243 0.004506193 -0.008199575 -0.007017701 -0.000951983 0.006379723 -0.001360557 0.086867491 0.019093555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.909950239584 -836.910021396892 -0.000071157308 -836.910021000204 0.000000396687 -836.910146884448 -0.000125884244 -836.910145551376 0.000001333072 -836.910147532515 -0.000001981139 -836.910147556753 -0.000000024238 -836.910147579218 -0.000000022466 -836.910147581336 -0.000000002117 -836.910147581570 -0.000000000235 -836.910147581597 -0.000000000026 -836.910147581575 0.000000000021 -836.910147582 12 8.331265367549e+02 -4.508629890550e+03 1.561999765548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826459 -18.780402 -18.765971 -18.760221 -14.067141 -14.048245 -10.053998 -10.050552 -10.024750 -9.984626 -9.971943 -9.928618 -9.926898 -9.916970 -9.915507 -9.912272 -9.908740 -1.033073 -0.999867 -0.970930 -0.952878 -0.911499 -0.861986 -0.797984 -0.791124 -0.718670 -0.691763 -0.602615 -0.598474 -0.562447 -0.555148 -0.547635 -0.542565 -0.539709 -0.479298 -0.476386 -0.473110 -0.453530 -0.445250 -0.439941 -0.428400 -0.422994 -0.418516 -0.394196 -0.387655 -0.377536 -0.364418 -0.356115 -0.351736 -0.350084 -0.339789 -0.335673 -0.331168 -0.288927 -0.285108 -0.277876 -0.272588 -0.264382 -0.260171 -0.247291 -0.242895 -0.234608 -0.224218 -0.063676 -0.063150 -0.006859 0.022230 0.026308 0.056666 0.071220 0.076900 0.082939 0.090082 0.094724 0.096682 0.098070 0.108042 0.111695 0.115475 0.125215 0.135169 0.137882 0.143363 0.153940 0.157768 0.167765 0.197018 0.199180 0.207908 0.213467 0.218037 0.224701 0.232564 0.238390 0.243533 0.251992 0.259548 0.264127 0.267779 0.273142 0.277716 0.289127 0.296051 0.304698 0.306358 0.316119 0.321281 0.331963 0.336336 0.340398 0.355951 0.365904 0.378666 0.388629 0.392791 0.400219 0.409684 0.420150 0.421845 0.425732 0.445328 0.455330 0.463811 0.471888 0.477904 0.491468 0.495429 0.510446 0.515499 0.552999 0.569836 0.585830 0.603970 0.636323 0.679272 0.692002 0.698441 0.713509 0.721340 0.745397 0.757048 0.778794 0.790763 0.809092 0.817164 0.824207 0.837062 0.848976 0.860607 0.875520 0.882391 0.903250 0.926793 0.931664 0.946022 0.961615 0.965646 0.983899 1.003879 1.034396 1.060576 1.088008 1.100768 1.103116 1.118400 1.121507 1.151623 1.197903 1.211593 1.214703 1.286235 1.290407 1.314315 1.331738 1.388433 1.468719 1.503230 1.573532 1.641680 1.681562 1.757170 22.336158 22.376966 22.387077 22.495579 22.510482 22.557111 22.594030 22.620616 22.638077 22.643337 22.664863 31.466691 31.523041 41.432339 41.509267 41.531532 41.557737 29.116117 29.117067 29.116925 29.117581 22.043639 22.044352 15.957981 15.958371 15.955403 15.957854 15.956412 15.956597 15.956624 15.957697 15.957669 15.957320 15.957223 2.503227 2.212008 2.628329 2.854840 2.310805 1.950092 1.570772 1.463948 1.695718 1.708996 1.812823 1.831645 1.500937 1.362525 1.446444 1.448090 1.436113 1.451107 1.260271 1.468219 1.268243 1.291246 1.301053 1.363322 1.480132 2.243413 1.534536 2.225302 2.277329 1.729152 1.582138 2.243935 1.389498 1.363923 1.085051 1.108915 2.385832 1.296877 1.491935 1.408213 2.152452 1.465438 2.272219 2.068108 2.199803 2.333460 2.273819 2.286064 2.319745 1.497028 1.414792 1.449071 1.358718 1.199767 1.630500 1.372716 1.228311 1.501620 1.818379 1.243818 1.465424 1.180049 1.569308 1.871886 1.353212 1.562316 1.909408 1.526363 1.660286 1.193774 1.401664 1.752914 1.061747 1.841509 1.414566 1.900055 1.551014 1.446002 1.869492 1.577153 1.267010 1.770617 1.295507 1.643998 1.212165 1.462604 1.744872 1.532404 1.922493 1.481586 1.960624 2.028279 1.728885 2.119676 2.267161 2.498870 2.174747 2.237093 2.114648 2.426378 2.158830 2.097479 1.920357 2.366981 2.334278 1.974378 2.936227 3.008441 2.122466 3.075485 2.861528 1.933830 2.226946 2.195319 2.212323 2.254600 2.386758 2.222339 2.686098 2.626974 2.430795 2.472093 2.290077 2.585702 2.561417 2.761749 2.648749 2.524463 2.501305 2.544195 2.714425 2.841894 2.696908 2.879557 2.706586 2.902242 2.790801 2.999641 3.032268 2.947082 2.993570 2.941419 2.860961 2.963778 2.737940 2.757862 2.853833 2.771596 2.741491 2.724940 2.781028 2.760360 2.809345 2.704171 2.813436 2.806230 2.841837 3.318461 3.838835 4.098704 4.779378 5.131484 5.169697 5.189051 57.410205 57.403805 57.406766 57.424976 57.406526 57.387703 57.388177 57.379987 57.388136 57.388975 57.389194 80.073071 80.076070 105.854995 105.843920 105.844518 105.840885 8.331265367549D+02 PT5457.600S 2018-04-13T22:59:06.000+02:00 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 O O O O N N 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 -0.170259 -0.197598 -0.419867 -0.200305 -0.503352 -0.232454 0.318717 -0.212073 -0.200579 -0.493116 -0.511709 -0.495601 -0.518506 0.185916 0.193597 -0.468976 0.226231 0.265202 0.253350 0.239702 0.239143 0.247638 0.216733 0.234715 0.272417 0.217196 0.246277 0.311603 0.283465 0.284253 0.388239 0.00000 -14.04824 -10.05400 -10.05055 -10.02475 -9.98463 -9.97194 -9.92862 -9.92690 -9.91697 -9.91551 -9.91227 -9.90874 -1.03307 -0.99987 -0.97093 -0.95288 -0.91150 -0.86199 -0.79798 -0.79112 -0.71867 -0.69176 -0.60262 -0.59847 -0.56245 -0.55515 -0.54763 -0.54256 -0.53971 -0.47930 -0.47639 -0.47311 -0.45353 -0.44525 -0.43994 -0.42840 -0.42299 -0.41852 -0.39420 -0.38765 -0.37754 -0.36442 -0.35611 -0.35174 -0.35008 -0.33979 -0.33567 -0.33117 -0.28893 -0.28511 -0.27788 -0.27259 -0.26438 -0.26017 -0.24729 -0.24290 -0.23461 -0.22422 -0.06368 -0.06315 -0.00686 0.02223 0.02631 0.05667 0.07122 0.07690 0.08294 0.09008 0.09472 0.09668 0.09807 0.10804 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2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13253 0.85914 0.97655 0.85610 1.27502 1.05077 1.04993 0.42123 0.37584 0.21679 1.13252 0.85918 0.97587 0.84640 1.21652 1.07277 1.09202 0.38659 0.38127 0.27376 1.13237 0.85938 0.95483 0.88809 1.19750 0.99482 1.25242 0.42022 0.20875 0.49945 1.13256 0.85913 0.97950 0.85264 1.05260 1.29601 1.02284 0.22476 0.44890 0.35508 1.15908 0.83117 0.81004 0.77169 0.98346 1.17975 0.96881 0.20070 0.44956 0.14196 1.15918 0.83101 0.82471 0.69640 0.97625 1.14528 0.97774 0.10984 0.40663 0.07499 1.17437 0.81381 0.73684 0.56000 0.90358 0.90734 0.75698 -0.06004 0.01634 -0.12422 1.17424 0.81417 0.73099 0.53742 0.86204 0.86711 0.91949 0.05554 0.04549 0.18669 1.17424 0.81417 0.73080 0.54148 0.90707 0.83020 0.91136 0.11005 0.00876 0.16425 1.17422 0.81438 0.73071 0.60440 0.89375 0.85128 0.93477 0.16042 0.10054 0.22544 1.17423 0.81440 0.73171 0.59016 0.87077 0.88731 0.91816 0.14802 0.16405 0.20945 1.17422 0.81438 0.73145 0.60172 0.85613 0.90206 0.92224 0.10285 0.16266 0.21456 1.17423 0.81439 0.73130 0.59129 0.86441 0.90733 0.90407 0.12668 0.21063 0.18863 1.17453 0.81398 0.78979 0.25898 0.88120 0.74092 0.86150 0.06695 0.14588 0.07344 1.17447 0.81434 0.79258 0.11797 0.85228 0.78855 0.85835 0.16143 0.15504 0.09912 1.17422 0.81426 0.73526 0.66029 0.76846 0.91177 1.00169 0.04161 0.14828 0.19195 1.17470 0.81402 0.81581 0.21222 0.86469 0.83260 0.72114 0.07768 0.08487 0.17258 0.51381 0.22412 0.51413 0.22957 0.51147 0.25021 0.51293 0.24511 0.51317 0.23756 0.51436 0.27411 0.51336 0.24919 0.51091 0.24131 0.51451 0.27474 0.51323 0.23820 0.48815 0.19129 0.50255 0.21161 0.49857 0.21535 0.47062 0.14169 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N 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 -0.213891 -0.236892 -0.407827 -0.224028 -0.496201 -0.202029 0.315009 -0.193176 -0.192375 -0.489900 -0.508261 -0.482267 -0.512955 0.192810 0.185856 -0.447777 0.229705 0.262067 0.256304 0.238320 0.241956 0.249276 0.211536 0.237444 0.247788 0.210753 0.248569 0.320568 0.285838 0.286081 0.387698 0.00000 1.64514999e+00 -6.06743624e-01 1.50886987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1816 -1.5422 0.3835 4.4733 -101.5691 -90.9650 -112.1927 3.9728 -1.0301 -2.3954 0.0065 10.6106 -10.6171 3.9728 -1.0301 -2.3954 57.3086 -10.6152 -17.7141 -30.7061 -18.4094 10.9147 19.0220 -9.2258 -18.6203 0.7030 -3494.0582 -1164.8193 -820.7285 34.0188 -130.3803 -7.5833 14.5189 23.9622 -29.0317 -627.9094 -618.8439 -330.8539 -14.8132 -22.0129 -1.4617 0 -836.9101476 4.585E-9 6.511E-6 0.0048328,7.8886904,-7.8935232,2.9536794,-0.7658474,-1.7809424 C01 [X(C11H14N2O4)] 1.64515 -0.6067436 0.150887 @ -0.000004438 0.000014462 -0.000004565 -0.000001690 0.000003237 0.000017690 -0.000004374 0.000000816 0.000007116 -0.000008502 -0.000000002 0.000008271 0.000003574 0.000001838 -0.000003579 -0.000004030 0.000006883 0.000018790 -0.000000454 0.000011480 0.000003210 -0.000003405 -0.000000435 0.000000537 -0.000001846 -0.000005716 -0.000003728 0.000002141 0.000000093 0.000004476 -0.000003189 0.000002560 -0.000001292 0.000008494 0.000004901 -0.000009067 -0.000007168 0.000001850 -0.000013995 -0.000003600 -0.000007328 0.000009344 0.000010717 -0.000009835 -0.000015580 0.000002946 -0.000007195 -0.000005980 0.000011038 -0.000003865 0.000001981 -0.000002614 0.000008167 -0.000001205 -0.000001212 0.000007321 -0.000006490 -0.000001551 0.000000329 0.000004060 -0.000004197 0.000004440 0.000004408 -0.000000509 0.000002479 -0.000001819 0.000002357 -0.000002962 -0.000002074 -0.000001379 -0.000000441 -0.000008403 0.000000217 -0.000005948 -0.000005562 0.000006698 -0.000003511 -0.000007419 0.000003548 0.000001118 -0.000010297 0.000001234 -0.000008782 0.000000202 -0.000002743 -0.000001371 0.000009445 0.000002972 -0.000012244 0.000013873 0.000000963 -0.000002342 -0.000002349 224.12869999999987 AuxInfo=1/0/N:10,11,12,13,16,8,9,17,14,15,7,5,6,3,4,1,2/E:(1,2,3,4)(6,7)/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1OO1NNCCCCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8s10;s9;s9s12;s1s6s7;s2s5s6;s6;s3s4s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000289057 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:10,11,12,13,16,8,9,17,14,15,7,5,6,3,4,1,2/E:(1,2,3,4)(6,7)/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1OO1NNCCCCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8s10;s9;s9s12;s1s6s7;s2s5s6;s6;s3s4s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23104.inp" -scrdir="/scratch/" chk=000289057-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000109 0.000032 0.127654 0.030814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.826373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.5934437091 198 464 198 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:10,11,12,13,16,8,9,17,14,15,7,5,6,3,4,1,2/E:(1,2,3,4)(6,7)/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1OO1NNCCCCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8s10;s9;s9s12;s1s6s7;s2s5s6;s6;s3s4s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703403 0.000000 3.590691 3.796169 0.000000 4.394595 4.858766 2.325844 0.000000 3.565092 2.385136 4.122747 5.737261 0.000000 2.366672 2.389367 2.697350 3.678973 2.248376 0.000000 2.517373 3.621555 4.185238 5.764173 1.474986 2.378390 0.000000 3.093737 4.630451 5.596067 6.907346 2.521507 3.448407 1.538823 0.000000 3.088218 4.635701 4.339090 6.257484 2.520363 3.454098 1.539013 2.530354 0.000000 3.999205 4.637142 6.406636 7.416549 3.030422 3.875076 2.685182 1.530879 3.957164 0.000000 4.617829 5.151367 6.821578 8.218454 3.083927 4.600883 2.687314 1.532178 3.467205 1.539567 0.000000 3.912223 4.651484 3.795917 6.009320 3.053310 3.838719 2.681420 3.966684 1.529637 5.279321 4.786778 0.000000 4.602216 5.096073 5.170865 7.314224 3.053400 4.561625 2.690650 3.520350 1.533581 4.791072 3.896907 1.538690 0.000000 1.252900 3.551748 3.243860 4.415209 2.339557 1.400507 1.557009 2.518438 2.517253 3.362874 3.924626 3.305242 3.902709 0.000000 3.560560 1.253911 3.368114 4.669230 1.385798 1.436055 2.402860 3.496808 3.497837 3.745871 4.232495 3.742108 4.182159 2.354818 0.000000 2.979248 2.947731 2.435694 2.456793 3.639710 1.451474 3.792971 4.778823 4.742056 5.065018 5.969654 4.928097 5.869226 2.530415 2.532475 0.000000 3.506293 3.807972 1.395234 1.246875 4.502194 2.514994 4.567029 5.775626 5.094136 6.334858 7.049668 4.888218 6.130416 3.304526 3.483697 1.530412 0.000000 2.914852 5.538368 5.925695 7.137526 3.464362 3.994904 2.188789 1.095915 2.756965 2.241450 2.246658 4.273388 3.901235 2.798400 4.344616 5.199242 6.085022 0.000000 2.966031 5.568156 4.834136 6.589804 3.465453 4.045275 2.189908 2.720039 1.095709 4.247571 3.776325 2.240230 2.247094 2.842023 4.370997 5.223961 5.517151 2.490685 0.000000 4.243614 3.832309 6.130421 7.042018 2.713047 3.498642 2.883284 2.262276 4.321782 1.094547 2.258373 5.440588 5.085590 3.404792 3.149121 4.604463 5.969167 3.142916 4.818418 0.000000 4.359960 5.525746 7.133356 7.912625 4.070329 4.575379 3.569538 2.260298 4.781574 1.093098 2.275466 6.181809 5.714327 3.990525 4.655395 5.605487 6.920471 2.527239 4.878226 1.840655 0.000000 5.287245 6.244482 7.751699 9.146872 4.136662 5.591681 3.570878 2.260871 4.090322 2.276940 1.093278 5.464125 4.424434 4.774337 5.309829 6.942072 7.997355 2.533573 4.173743 3.155239 2.589068 0.000000 5.190783 4.808904 6.846476 8.398350 2.828922 4.747076 2.904057 2.275287 3.577862 2.263699 1.095149 4.646366 3.628906 4.298576 4.055850 6.151865 7.186250 3.157534 4.135437 2.542071 3.154812 1.832368 0.000000 4.265128 5.567941 3.984083 6.168992 4.100377 4.559323 3.563721 4.771745 2.257378 6.172938 5.678314 1.093146 2.274786 3.939407 4.672928 5.474264 5.173215 4.878179 2.523333 6.410419 7.002040 6.256546 5.622977 0.000000 4.100804 3.848161 3.150338 5.429079 2.755410 3.412938 2.873531 4.335140 2.258469 5.448941 5.130765 1.094139 2.262081 3.300685 3.134204 4.391298 4.293196 4.825908 3.138039 5.389315 6.413536 5.954248 4.865451 1.839583 0.000000 5.170266 4.701433 5.513577 7.642112 2.775919 4.675802 2.910449 3.667276 2.277630 4.668726 3.703918 2.261280 1.094989 4.264794 3.965570 6.024073 6.420403 4.296094 3.159328 4.806544 5.676799 4.316566 3.143441 3.152878 2.545892 0.000000 5.296671 6.187654 6.051463 8.203843 4.099328 5.566914 3.573442 4.137873 2.260757 5.458804 4.383510 2.277269 1.093350 4.769451 5.262490 6.859279 7.055911 4.318509 2.531853 5.896984 6.295132 4.670707 4.175095 2.589941 3.160609 1.832908 0.000000 4.535824 2.705849 4.913532 6.618736 1.017391 3.219235 2.217463 2.959494 2.960266 3.307905 3.020890 3.368034 2.999561 3.334121 2.100669 4.555461 5.385604 3.977825 3.963304 2.956693 4.398622 4.036222 2.414864 4.460634 3.069949 2.372655 3.992866 0.000000 2.828489 3.859223 3.234972 2.678103 4.310804 2.106482 4.199920 4.914901 5.217575 5.098978 6.180080 5.618715 6.502705 2.769793 3.354373 1.102984 2.135318 5.168648 5.514843 4.733763 5.432648 7.071302 6.533885 6.105081 5.237205 6.738081 7.434870 5.268741 0.000000 4.002511 2.530403 3.054923 2.839520 3.920442 2.077833 4.421468 5.359615 5.480155 5.403097 6.363478 5.599457 6.456460 3.387200 2.603728 1.105899 2.142142 5.926952 6.087696 4.738287 5.966346 7.388387 6.423874 6.236733 4.917790 6.440448 7.501050 4.697452 1.793294 0.000000 4.328393 4.669665 0.995478 2.409236 5.037145 3.687488 5.054807 6.480581 5.004276 7.363059 7.721191 4.260947 5.735440 4.138204 4.327951 3.298516 1.962846 6.742182 5.421208 7.117425 8.080694 8.622665 7.735669 4.221423 3.647556 6.143164 6.529152 5.779468 3.997954 3.859111 0.000000 C11H14N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:10,11,12,13,16,8,9,17,14,15,7,5,6,3,4,1,2/E:(1,2,3,4)(6,7)/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1OO1NNCCCCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8s10;s9;s9s12;s1s6s7;s2s5s6;s6;s3s4s16;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7474917 0.3440064 0.3129268 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= 8515 NPrTT= 43764 LenC2= 7870 LenP2D= 26397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.30D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.463539114938 -836.052243676417 0.411295438520 -836.740174299302 -0.687930622885 -836.822603471506 -0.082429172203 -836.881244504035 -0.058641032530 -836.906238442906 -0.024993938871 -836.909608602271 -0.003370159365 -836.909892711290 -0.000284109019 -836.909910112410 -0.000017401120 -836.909912371918 -0.000002259508 -836.910137515721 -0.000225143803 -836.910137269114 0.000000246607 -836.910137816182 -0.000000547068 -836.910138136160 -0.000000319978 -836.910138184719 -0.000000048558 -836.910138187043 -0.000000002324 -836.910138187441 -0.000000000398 -836.910138187467 -0.000000000026 -836.910138187506 -0.000000000039 -836.910138188 19 8.331265518741e+02 -4.508629731693e+03 1.561999597922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023953. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 1.90D+02 5.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 8.62D+01 3.06D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 3.45D-01 8.86D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 3.47D-04 1.27D-03. 67 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 3.25D-08 1.55D-05. 10 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 2.94D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 9.52D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.693 -6.390 126.556 -0.627 -1.409 121.694 252.746 -26.589 198.818 -1.871 -11.272 257.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2028.600S 2018-04-13T23:07:41.000+02:00 -18.82646 -18.78040 -18.76597 -18.76022 -14.06714 -14.04825 -10.05400 -10.05055 -10.02475 -9.98463 -9.97195 -9.92862 -9.92690 -9.91696 -9.91551 -9.91227 -9.90874 -1.03307 -0.99987 -0.97093 -0.95288 -0.91150 -0.86199 -0.79798 -0.79113 -0.71867 -0.69177 -0.60262 -0.59848 -0.56245 -0.55515 -0.54764 -0.54257 -0.53971 -0.47930 -0.47639 -0.47311 -0.45353 -0.44525 -0.43994 -0.42840 -0.42300 -0.41852 -0.39420 -0.38766 -0.37754 -0.36442 -0.35612 -0.35174 -0.35008 -0.33979 -0.33567 -0.33117 -0.28893 -0.28511 -0.27788 -0.27259 -0.26438 -0.26017 -0.24729 -0.24289 -0.23461 -0.22422 -0.06368 -0.06315 -0.00686 0.02223 0.02630 0.05664 0.07121 0.07688 0.08294 0.09008 0.09472 0.09667 0.09807 0.10804 0.11169 0.11548 0.12521 0.13516 0.13787 0.14335 0.15392 0.15775 0.16776 0.19701 0.19917 0.20789 0.21347 0.21804 0.22470 0.23257 0.23838 0.24352 0.25199 0.25955 0.26413 0.26778 0.27315 0.27772 0.28913 0.29605 0.30470 0.30635 0.31611 0.32127 0.33195 0.33634 0.34040 0.35595 0.36590 0.37865 0.38863 0.39278 0.40021 0.40968 0.42014 0.42184 0.42573 0.44533 0.45533 0.46381 0.47188 0.47790 0.49149 0.49543 0.51044 0.51552 0.55297 0.56984 0.58583 0.60397 0.63634 0.67926 0.69199 0.69844 0.71350 0.72133 0.74540 0.75705 0.77878 0.79076 0.80909 0.81717 0.82419 0.83706 0.84897 0.86059 0.87550 0.88239 0.90325 0.92678 0.93168 0.94603 0.96162 0.96563 0.98389 1.00389 1.03438 1.06057 1.08800 1.10076 1.10311 1.11840 1.12150 1.15163 1.19790 1.21160 1.21469 1.28624 1.29040 1.31429 1.33175 1.38843 1.46872 1.50322 1.57353 1.64168 1.68156 1.75715 22.33616 22.37696 22.38708 22.49558 22.51048 22.55710 22.59403 22.62062 22.63808 22.64333 22.66486 31.46669 31.52304 41.43234 41.50927 41.53153 41.55773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N 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 -0.213915 -0.236873 -0.407838 -0.224019 -0.496119 -0.202077 0.314638 -0.193005 -0.192231 -0.489912 -0.508266 -0.482280 -0.512975 0.193015 0.185814 -0.447883 0.229700 0.262066 0.256300 0.238317 0.241947 0.249282 0.211504 0.237461 0.247766 0.210764 0.248569 0.320563 0.285858 0.286125 0.387700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.213915 -0.236873 -0.020138 -0.224019 -0.175556 -0.202077 0.314638 0.069062 0.064069 -0.009648 -0.047480 0.002948 -0.053641 0.193015 0.185814 0.124100 0.229700 0.00000 -1.61378671e+00 6.86299882e-01 1.47270876e-01 1.57692643e+02 -6.38991899e+00 1.26556488e+02 -6.27073752e-01 -1.40882154e+00 1.21693817e+02 -9.4736 -6.6311 -0.0004 -0.0003 0.0001 7.9835 15.1616 39.0280 49.6117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6584 39.0026 49.6096 60.9670 72.7526 77.0956 114.5341 146.3028 149.9943 163.2727 232.3533 281.6514 300.9961 310.5669 313.1333 340.5134 373.3042 463.8607 472.5415 477.2486 524.7938 536.0737 560.6264 611.3871 641.5699 674.7537 678.2517 714.9523 740.5677 775.8160 778.4491 812.8708 814.6681 823.5881 844.5424 853.7441 894.5153 911.1684 925.7180 970.0843 1016.3360 1029.2390 1040.3766 1047.6395 1068.1182 1069.5005 1074.6953 1090.3959 1094.3688 1101.9129 1108.8633 1139.0692 1160.1407 1165.4034 1187.0615 1210.6883 1228.9114 1254.9563 1302.5990 1320.0758 1344.0035 1355.6550 1360.3149 1364.2294 1392.2865 1419.1475 1439.9586 1441.8143 1469.2032 1474.3497 1656.7545 1671.1489 1718.8913 3021.6601 3090.3488 3093.5598 3094.9824 3103.1666 3104.9535 3124.0077 3129.7874 3190.5446 3191.5073 3210.2210 3211.7383 3523.4386 3611.2217 5.3906 5.2469 7.8324 3.2150 3.0223 6.8326 5.5163 5.8010 2.6440 3.8509 2.5944 4.9108 5.4888 5.7986 8.4418 3.1613 3.4547 3.6662 1.3316 1.8340 3.9845 3.0596 3.9812 7.6005 1.5603 6.4964 3.4292 6.8962 4.4467 1.1220 1.1558 1.5652 2.7590 1.3056 3.9789 3.4835 2.9381 3.7654 3.9837 3.6806 1.7615 2.9016 1.2260 1.2401 1.4235 1.4114 1.9134 2.4481 1.8147 1.1810 1.1797 3.9066 1.4046 1.4305 2.4568 1.6601 2.3429 3.2204 2.3973 1.5815 1.4772 1.8299 1.9952 1.6963 3.6777 1.1576 1.0888 1.0938 1.3254 1.3506 11.7812 9.4786 9.9536 1.0605 1.1007 1.0534 1.0530 1.0608 1.0604 1.0902 1.0903 1.1157 1.1159 1.1144 1.1144 1.0641 1.0795 0.0006 0.0047 0.0114 0.0070 0.0094 0.0239 0.0426 0.0732 0.0350 0.0605 0.0825 0.2295 0.2930 0.3295 0.4877 0.2160 0.2837 0.4648 0.1752 0.2461 0.6465 0.5180 0.7373 1.6739 0.3784 1.7427 0.9294 2.0769 1.4369 0.3979 0.4127 0.6094 1.0789 0.5218 1.6721 1.4959 1.3851 1.8419 2.0114 2.0408 1.0720 1.8110 0.7819 0.8019 0.9569 0.9512 1.3021 1.7149 1.2805 0.8448 0.8546 2.9864 1.1138 1.1447 2.0397 1.4337 2.0847 2.9882 2.3966 1.6237 1.5721 1.9814 2.1753 1.8601 4.2004 1.3736 1.3301 1.3397 1.6856 1.7297 19.0527 15.5963 17.3271 5.7047 6.1934 5.9395 5.9427 6.0185 6.0230 6.2690 6.2924 6.6915 6.6971 6.7664 6.7732 7.7835 8.2940 0.0213 0.1691 2.2505 0.3135 0.2380 0.3180 0.2955 4.8123 1.0763 0.3009 5.9494 2.2608 4.1689 0.7315 7.9191 6.8566 0.4465 15.6008 82.6360 70.3658 20.6082 15.5579 39.7472 29.6864 114.3400 2.1427 2.5515 17.2047 23.5666 3.6307 7.0722 3.1903 30.6129 13.3804 1.7588 14.0298 25.1543 13.1871 12.0359 18.3375 3.9488 21.4637 49.3738 25.3822 2.7057 22.2472 141.9973 19.6794 1.1460 0.2664 0.3713 32.5242 0.7714 3.3893 0.2195 1.7235 53.7792 35.5152 38.5961 27.6802 26.8130 52.0748 6.6286 9.8566 179.8853 62.2883 7.0054 22.6198 1.8541 3.8212 545.0856 312.8516 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