Gaussian 09 GINC-KIMIK2068 CBGUSER 000273365 EM64L-G09RevD.01 13-Mar-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 278.15619999999984 0 1 AuxInfo=1/0/N:21,19,20,16,17,13,10,14,15,9,18,11,12,8,7,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38OOO1O1O1NNNCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s3s7s9;s1s4s6;s7;s1;s14;s15;s15;s5s8s13;s16;s17;s19s20;s9;s10;s10;s6;s7;s13;s13;s14;s14;s16;s17;s2;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4316.inp" -scrdir="/scratch/" chk=000273365.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 000273365 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 12 14 10 33 11 12 18 9 12 25 11 13 26 18 37 38 10 11 22 23 24 18 27 28 15 29 30 16 17 19 31 20 32 21 34 21 35 36 1.383 1.4626 1.4198 0.9973 1.2137 1.2131 1.2236 1.4759 1.4031 1.0277 1.4128 1.4736 1.0203 1.3858 1.0116 1.0042 1.5527 1.5414 1.1313 1.1126 1.1032 1.5309 1.1225 1.1146 1.5023 1.1084 1.1073 1.4024 1.4018 1.3969 1.0906 1.398 1.0889 1.399 1.0887 1.3985 1.0887 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 10 9 9 12 11 11 13 18 18 37 6 6 6 10 10 11 2 2 2 9 9 23 3 3 7 1 1 4 7 7 7 18 18 27 1 1 1 15 15 29 14 14 16 15 15 19 15 15 20 5 5 8 16 16 21 17 17 21 19 19 20 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 14 33 12 25 25 13 26 26 37 38 38 10 11 22 11 22 22 9 23 24 23 24 24 7 9 9 4 6 6 18 27 28 27 28 28 15 29 30 29 30 30 16 17 17 19 31 31 20 32 32 8 13 13 21 34 34 21 35 35 20 36 36 116.1127 111.3769 117.58 115.1819 118.4652 117.7039 119.9535 114.0951 119.4774 123.5897 116.1908 108.3846 110.3844 108.4694 111.0913 109.4192 109.0458 111.8207 103.4077 110.8918 110.1359 110.9047 109.4204 120.9588 124.2609 114.6844 124.5489 108.2893 127.081 109.787 109.2521 109.3359 110.8629 110.7534 106.7873 109.7604 101.0413 109.1946 112.2835 113.3873 110.4438 120.0018 120.0163 119.9756 119.9586 119.4954 120.542 119.8233 120.3375 119.8374 120.4319 122.8206 116.7166 120.0845 119.887 120.0286 120.193 119.8096 119.9966 119.9623 120.0158 120.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 14 14 12 12 12 33 33 33 12 12 12 25 25 25 9 9 25 25 13 13 26 26 11 11 11 26 26 26 37 37 38 38 6 6 6 11 11 11 22 22 22 6 6 10 10 22 22 7 7 27 27 28 28 1 1 29 29 30 30 14 14 17 17 14 14 16 16 15 15 31 31 15 15 32 32 16 16 34 34 17 17 35 35 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 12 12 14 14 14 10 10 10 9 9 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 6 15 29 30 9 23 24 10 11 22 10 11 22 1 4 1 4 3 9 3 9 18 27 28 18 27 28 5 13 5 13 2 23 24 2 23 24 2 23 24 3 7 3 7 3 7 5 8 5 8 5 8 16 17 16 17 16 17 19 31 19 31 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 -10.4932 166.4331 -90.0527 151.2219 34.8142 83.3313 -158.2019 -41.0175 148.2748 -89.8518 29.5637 -64.6067 57.2667 176.6822 161.9164 -21.257 15.8941 -167.2793 -20.1621 163.2521 -166.7569 16.6573 -89.1477 32.6249 149.1615 59.3489 -178.8785 -62.3419 4.294 -177.6721 174.0393 -7.9268 77.3863 -36.9972 -158.2721 -44.0529 -158.4364 80.2887 -164.5052 81.1113 -40.1637 -2.0067 174.4507 118.2545 -65.2881 -121.0726 55.3848 -6.2743 175.743 -127.0791 54.9382 114.5647 -63.418 -39.5435 141.3659 71.9957 -107.0949 -161.9542 18.9552 -178.8422 1.891 0.2488 -179.018 178.5317 -1.9518 -0.5592 178.9574 0.2154 -179.7592 179.4744 -0.5002 0.4072 -179.9167 -179.1118 0.5643 -0.3683 179.8358 179.6063 -0.1896 0.056 179.8519 -179.6195 0.1764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10367 LenP2D= 32481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.01D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00293 0.00358 0.00473 0.00539 0.00718 0.00793 0.01064 0.01295 0.01576 0.01760 0.01816 0.01895 0.02062 0.02063 0.02101 0.02103 0.02109 0.02115 0.02120 0.02132 0.02190 0.02299 0.03051 0.03527 0.04325 0.05043 0.05410 0.05848 0.06039 0.06122 0.06670 0.06843 0.07010 0.07182 0.08082 0.09620 0.11639 0.11917 0.13103 0.14296 0.14503 0.15145 0.15753 0.15810 0.15987 0.15999 0.16003 0.16006 0.16014 0.16084 0.17841 0.20357 0.21581 0.22005 0.22057 0.22479 0.23182 0.23484 0.24006 0.24314 0.24705 0.24984 0.25030 0.25453 0.25554 0.26246 0.27062 0.28357 0.28930 0.29681 0.30718 0.31553 0.31670 0.32042 0.32228 0.32618 0.32915 0.32945 0.33680 0.34720 0.34854 0.34917 0.34969 0.34996 0.35058 0.35308 0.37424 0.40156 0.41695 0.41750 0.43268 0.43539 0.44312 0.44485 0.45248 0.45398 0.45707 0.45899 0.46169 0.46897 0.47606 0.49324 0.49921 0.73411 0.92266 0.97041 1.05730 RFO step: Lambda=-3.38614381D-07. 1 2 3 0.00169514 0.00000189 0.00000000 0.00000134 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.65799 2.83606 2.73274 1.89541 2.39215 2.39156 2.39548 2.75350 2.58581 1.93480 2.62471 2.74997 1.93097 2.59782 1.92834 1.92574 2.97433 2.90450 2.09688 2.08223 2.10877 2.93145 2.08990 2.08845 2.86107 2.08172 2.08599 2.67885 2.68275 2.67022 2.07333 2.66845 2.07101 2.67248 2.07087 2.67409 2.07084 2.07118 2.01209 1.93345 2.11039 2.05685 2.11535 2.09427 2.06722 2.06366 2.07170 2.13327 2.07675 1.97623 1.87736 1.89807 1.91626 1.86406 1.93241 1.98771 1.86419 1.95749 1.86978 1.89825 1.88126 2.13241 2.14571 2.00404 2.17651 1.92029 2.18622 1.93524 1.87297 1.93620 1.89695 1.92588 1.89497 1.95201 1.79700 1.88091 1.95059 1.94713 1.92975 2.10358 2.10003 2.07958 2.10460 2.08534 2.09323 2.09985 2.07658 2.10665 2.13308 2.13662 2.01349 2.09356 2.09437 2.09526 2.09787 2.09172 2.09359 2.09090 2.09555 2.09674 -0.06300 3.09741 -1.58263 2.60375 0.56363 1.34977 -2.87296 -0.81558 1.36714 -2.79558 -0.70194 -1.81090 0.30956 2.40320 3.10862 -0.01402 0.00471 -3.11794 -0.25491 2.83936 -3.03099 0.06328 -1.54570 0.52361 2.59106 1.23112 -2.98276 -0.91531 0.03581 -3.10220 3.11864 -0.01937 1.27214 -0.78510 -2.81408 -0.82631 -2.88355 1.37065 -2.92238 1.30357 -0.72542 -0.11873 3.07059 2.03876 -1.05511 -2.19044 0.99888 0.11440 -3.03078 -1.94034 1.19766 2.26678 -0.87841 -1.63156 1.51067 0.37286 -2.76808 2.54343 -0.59752 3.13868 0.00282 -0.00355 -3.13941 -3.13709 -0.01160 0.00514 3.13063 0.00097 -3.14121 3.13680 -0.00538 -0.00415 3.13845 -3.12936 0.01324 0.00008 -3.14102 -3.14093 0.00116 0.00151 -3.14058 -3.14109 0.00000 -0.00002 0.00010 -0.00007 0.00002 0.00014 0.00000 -0.00012 0.00005 0.00004 0.00002 0.00005 0.00006 -0.00004 0.00007 0.00002 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00009 -0.00008 0.00001 0.00000 0.00006 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00006 0.00000 0.00004 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 0.00012 -0.00004 -0.00002 0.00000 -0.00007 0.00002 0.00007 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00009 0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00009 -0.00005 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00005 0.00000 -0.00006 -0.00002 -0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00006 0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00001 0.00001 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 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-0.00051 -0.00096 0.00031 0.00023 0.00007 0.00085 0.00077 0.00061 0.00090 0.00066 0.00034 0.00009 -0.00023 -0.00006 -0.00196 -0.00178 -0.00069 -0.00073 -0.00063 0.00101 0.00097 0.00107 -0.00072 0.00074 -0.00051 0.00094 0.00013 0.00014 0.00041 0.00012 0.00013 0.00040 0.00030 0.00030 0.00057 0.00008 -0.00010 0.00012 -0.00006 0.00012 -0.00006 0.00106 -0.00039 0.00112 -0.00033 0.00109 -0.00037 -0.00263 -0.00262 -0.00289 -0.00288 -0.00290 -0.00289 0.00002 0.00010 0.00001 0.00009 0.00007 -0.00011 0.00008 -0.00010 -0.00008 -0.00007 -0.00016 -0.00016 -0.00011 -0.00015 0.00008 0.00003 0.00005 -0.00018 0.00005 -0.00019 0.00004 0.00028 0.00008 0.00032 2.65787 2.83641 2.73259 1.89550 2.39231 2.39159 2.39536 2.75353 2.58588 1.93479 2.62476 2.75004 1.93087 2.59797 1.92838 1.92575 2.97418 2.90437 2.09692 2.08224 2.10890 2.93155 2.08989 2.08838 2.86103 2.08165 2.08600 2.67906 2.68257 2.67024 2.07334 2.66855 2.07099 2.67253 2.07088 2.67410 2.07082 2.07120 2.01231 1.93340 2.11047 2.05698 2.11516 2.09434 2.06740 2.06395 2.07169 2.13336 2.07669 1.97631 1.87740 1.89809 1.91614 1.86420 1.93225 1.98768 1.86407 1.95765 1.87002 1.89836 1.88088 2.13241 2.14572 2.00404 2.17660 1.92035 2.18608 1.93543 1.87287 1.93620 1.89688 1.92573 1.89511 1.95230 1.79670 1.88087 1.95049 1.94730 1.92970 2.10314 2.10052 2.07952 2.10467 2.08542 2.09309 2.09989 2.07660 2.10658 2.13299 2.13689 2.01329 2.09350 2.09439 2.09529 2.09789 2.09177 2.09352 2.09090 2.09559 2.09670 -0.06314 3.09703 -1.58263 2.60390 0.56399 1.34907 -2.87346 -0.81653 1.36745 -2.79535 -0.70187 -1.81006 0.31033 2.40381 3.10952 -0.01337 0.00505 -3.11784 -0.25514 2.83930 -3.03294 0.06150 -1.54638 0.52288 2.59044 1.23213 -2.98180 -0.91424 0.03509 -3.10147 3.11813 -0.01843 1.27228 -0.78496 -2.81367 -0.82619 -2.88342 1.37105 -2.92208 1.30387 -0.72484 -0.11866 3.07049 2.03888 -1.05516 -2.19032 0.99882 0.11546 -3.03118 -1.93921 1.19733 2.26787 -0.87877 -1.63420 1.50805 0.36997 -2.77096 2.54053 -0.60041 3.13869 0.00292 -0.00355 -3.13932 -3.13702 -0.01171 0.00522 3.13053 0.00089 -3.14128 3.13664 -0.00553 -0.00426 3.13830 -3.12929 0.01327 0.00013 -3.14120 -3.14088 0.00097 0.00155 -3.14030 -3.14101 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000033 0.008581 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.862158e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 16 16 17 17 19 19 20 20 21 12 14 10 33 11 12 18 9 12 25 11 13 26 18 37 38 10 11 22 23 24 18 27 28 15 29 30 16 17 19 31 20 32 21 34 21 35 36 1.4065 1.5008 1.4461 1.003 1.2659 1.2656 1.2676 1.4571 1.3684 1.0238 1.3889 1.4552 1.0218 1.3747 1.0204 1.0191 1.5739 1.537 1.1096 1.1019 1.1159 1.5513 1.1059 1.1052 1.514 1.1016 1.1039 1.4176 1.4197 1.413 1.0972 1.4121 1.0959 1.4142 1.0959 1.4151 1.0958 1.096 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 10 9 9 12 11 11 13 18 18 37 6 6 6 10 10 11 2 2 2 9 9 23 3 3 7 1 1 4 7 7 7 18 18 27 1 1 1 15 15 29 14 14 16 15 15 19 15 15 20 5 5 8 16 16 21 17 17 21 19 19 20 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 14 33 12 25 25 13 26 26 37 38 38 10 11 22 11 22 22 9 23 24 23 24 24 7 9 9 4 6 6 18 27 28 27 28 28 15 29 30 29 30 30 16 17 17 19 31 31 20 32 32 8 13 13 21 34 34 21 35 35 20 36 36 115.2844 110.7783 120.9166 117.849 121.2007 119.9928 118.4429 118.2388 118.6994 122.2274 118.9892 113.2298 107.565 108.7511 109.7938 106.8028 110.7189 113.8871 106.8103 112.1562 107.1308 108.7615 107.7884 122.1782 122.94 114.8231 124.7046 110.0246 125.2612 110.8809 107.3133 110.9362 108.6873 110.345 108.574 111.8421 102.9608 107.7681 111.7606 111.5626 110.5664 120.5261 120.3227 119.1512 120.5848 119.4809 119.9334 120.3123 118.979 120.7022 122.2164 122.419 115.3642 119.952 119.9984 120.0496 120.1993 119.8469 119.9538 119.7998 120.066 120.1343 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 14 14 12 12 12 33 33 33 12 12 12 25 25 25 9 9 25 25 13 13 26 26 11 11 11 26 26 26 37 37 38 38 6 6 6 11 11 11 22 22 22 6 6 10 10 22 22 7 7 27 27 28 28 1 1 29 29 30 30 14 14 17 17 14 14 16 16 15 15 31 31 15 15 32 32 16 16 34 34 17 17 35 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 12 12 14 14 14 10 10 10 9 9 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 13 13 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 6 15 29 30 9 23 24 10 11 22 10 11 22 1 4 1 4 3 9 3 9 18 27 28 18 27 28 5 13 5 13 2 23 24 2 23 24 2 23 24 3 7 3 7 3 7 5 8 5 8 5 8 16 17 16 17 16 17 19 31 19 31 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -3.6099 177.4684 -90.6778 149.1838 32.2935 77.3364 -164.6082 -46.7292 78.3315 -160.1751 -40.2184 -103.757 17.7364 137.6931 178.1109 -0.8034 0.2698 -178.6445 -14.6051 162.6834 -173.6627 3.6257 -88.5619 30.0005 148.457 70.5378 -170.8998 -52.4433 2.0515 -177.7431 178.6849 -1.1098 72.8884 -44.9828 -161.2351 -47.344 -165.2153 78.5325 -167.4398 74.6889 -41.5633 -6.803 175.9317 116.8122 -60.4531 -125.5031 57.2316 6.5547 -173.6511 -111.1731 68.6211 129.8768 -50.329 -93.4818 86.5552 21.3634 -158.5996 145.7277 -34.2353 179.8329 0.1615 -0.2036 -179.8751 -179.7422 -0.6647 0.2943 179.3718 0.0555 -179.978 179.7255 -0.308 -0.2379 179.8201 -179.2993 0.7586 0.0044 -179.967 -179.9621 0.0665 0.0867 -179.9419 -179.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.15619999999984 AuxInfo=1/0/N:21,19,20,16,17,13,10,14,15,9,18,11,12,8,7,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38OOO1O1O1NNNCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s3s7s9;s1s4s6;s7;s1;s14;s15;s15;s5s8s13;s16;s17;s19s20;s9;s10;s10;s6;s7;s13;s13;s14;s14;s16;s17;s2;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.182032 0.000000 3.994190 3.459307 0.000000 2.299388 5.178080 3.934027 0.000000 7.285699 3.040913 3.861704 6.877421 0.000000 2.258149 3.061754 2.765326 2.343678 5.257835 0.000000 5.570464 3.371684 2.287649 4.623419 2.719825 3.754432 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13232 0.85937 0.94519 0.88256 1.04519 1.17005 1.23264 0.24636 0.35976 0.41105 1.13226 0.85956 0.93978 0.89314 1.05674 1.09008 1.32202 0.26522 0.35518 0.52852 1.13244 0.85924 0.97204 0.83428 1.26722 1.06520 1.08191 0.42334 0.29248 0.27517 1.13243 0.85927 0.96980 0.83114 1.21403 1.07292 1.13445 0.41685 0.23052 0.39001 1.13240 0.85933 0.96421 0.84347 1.21327 1.14225 1.06793 0.43113 0.40689 0.20491 1.15919 0.83112 0.82649 0.73167 0.97907 0.98170 1.13912 0.17412 0.14963 0.38512 1.15923 0.83109 0.82825 0.72551 0.95191 1.08665 1.05299 0.12384 0.32140 0.27040 1.15912 0.83130 0.82731 0.71778 1.03910 1.10717 1.00419 0.29833 0.41445 0.20752 1.17433 0.81404 0.72784 0.61582 0.81023 0.91096 0.88475 0.05363 0.18288 0.04506 1.17439 0.81419 0.74357 0.61788 0.91539 0.78885 0.89131 0.23099 0.09144 0.13214 1.17454 0.81403 0.79350 0.24881 0.86052 0.78366 0.84578 0.07539 0.08515 0.10389 1.17445 0.81429 0.80145 0.12214 0.83943 0.85462 0.80500 0.07112 0.09131 0.13994 1.17426 0.81427 0.72896 0.66596 0.82660 0.92281 0.90984 0.10944 0.20302 0.15293 1.17436 0.81408 0.74303 0.68853 0.73621 0.98187 0.89225 0.05363 0.23924 0.13710 1.17436 0.81399 0.76069 0.35034 0.86399 0.87642 0.86562 -0.00865 -0.09299 -0.06685 1.17436 0.81404 0.75335 0.53508 0.88140 0.87673 0.87097 0.15688 0.20992 0.07902 1.17437 0.81404 0.75322 0.54014 0.86960 0.87594 0.88174 0.12912 0.18359 0.21337 1.17457 0.81414 0.79966 0.21073 0.82167 0.78808 0.87294 0.08032 0.12554 0.05467 1.17439 0.81412 0.75599 0.50827 0.86387 0.87454 0.88302 0.05067 0.13330 0.16800 1.17439 0.81413 0.75680 0.50257 0.87458 0.87856 0.86792 0.15152 0.15489 0.04306 1.17439 0.81415 0.75609 0.51818 0.87676 0.86404 0.87928 0.15836 0.06226 0.14051 0.49518 0.23286 0.50830 0.24224 0.51978 0.29844 0.48381 0.18526 0.49671 0.19447 0.49365 0.22411 0.50525 0.22977 0.51184 0.25501 0.50779 0.24954 0.51594 0.22682 0.51908 0.24151 0.46874 0.14484 0.51954 0.25023 0.51961 0.25129 0.51961 0.24925 0.49056 0.16733 0.49922 0.17832 -5.4766 0.9357 1.6064 5.7835 -66.3535 -122.7460 -121.9254 -1.0343 -18.2617 -3.7762 37.3215 -19.0711 -18.2504 -1.0343 -18.2617 -3.7762 -309.9067 4.1142 -10.8629 -10.8430 -9.0201 94.5163 16.3837 10.3033 -13.3786 29.2001 -8987.7771 -582.9387 -1030.2284 615.4948 -816.9333 -89.1290 -75.3877 91.2493 -84.4927 -1887.8817 -1949.5647 -277.6795 -54.2590 51.0430 -68.0791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.15619999999984 AuxInfo=1/0/N:21,19,20,16,17,13,10,14,15,9,18,11,12,8,7,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38OOO1O1O1NNNCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s3s7s9;s1s4s6;s7;s1;s14;s15;s15;s5s8s13;s16;s17;s19s20;s9;s10;s10;s6;s7;s13;s13;s14;s14;s16;s17;s2;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.994371 0.000000 4.611407 3.519883 0.000000 2.367905 4.459236 4.904887 0.000000 7.252301 2.843420 3.726018 6.776005 0.000000 2.273512 3.158374 2.688884 2.339551 5.097027 0.000000 5.929884 3.354319 2.324706 5.232908 2.768168 3.683086 0.000000 8.929341 5.080577 4.628011 8.623897 2.314036 6.758201 3.717276 0.000000 3.655687 2.532168 2.465909 2.855878 4.093609 1.457088 2.466565 5.783952 0.000000 4.453022 1.446102 3.514194 3.357927 3.593162 2.531706 2.996663 5.687452 1.573949 0.000000 4.633852 2.903589 1.265872 4.300096 3.300760 2.416028 1.388935 4.545909 1.536996 2.545211 0.000000 1.406549 4.059799 4.021287 1.265560 6.315049 1.368350 4.860715 8.075757 2.458512 3.242963 3.694195 0.000000 7.085765 4.170670 2.812478 6.630248 2.474213 4.871561 1.455220 2.474517 3.810267 4.208402 2.463245 6.143338 0.000000 1.500776 6.183488 6.093625 2.787138 8.614160 3.648404 7.272300 10.373350 4.908323 5.549267 6.034227 2.456400 8.497088 0.000000 2.497057 6.297971 6.909591 3.461168 8.957886 4.402604 8.021062 10.894235 5.590592 5.846603 6.806363 3.276574 9.236321 1.514011 0.000000 3.381690 7.080094 7.630806 4.800715 9.701739 5.352267 8.987092 11.596902 6.634493 6.862558 7.708697 4.411393 10.098340 2.545991 1.417588 0.000000 3.319074 6.061559 7.316081 3.330191 8.847613 4.698405 8.059490 10.935369 5.610239 5.537556 6.987670 3.558770 9.341768 2.545179 1.419650 2.446546 0.000000 7.673179 3.831497 3.562064 7.262815 1.267635 5.464163 2.476544 1.374705 4.432912 4.330251 3.280770 6.755743 1.551258 9.091366 9.612748 10.379377 9.618689 0.000000 4.617123 7.589752 8.618049 5.757647 10.290219 6.361576 9.879160 12.285887 7.540299 7.510655 8.649982 5.478496 10.970133 3.846522 2.458572 1.413021 2.828187 11.088654 0.000000 4.568507 6.646144 8.337746 4.600194 9.485992 5.818911 9.040417 11.660499 6.653558 6.319300 8.010983 4.815179 10.274926 3.843339 2.456205 2.822948 1.412082 10.376982 2.447753 0.000000 5.104795 7.391636 8.941391 5.676700 10.190005 6.565037 9.904884 12.317071 7.550155 7.269228 8.787865 5.647798 11.053263 4.354404 2.840395 2.447867 2.450837 11.088663 1.414216 1.415065 0.000000 3.950223 3.430800 3.215553 2.615716 4.805503 2.096147 2.750180 6.364124 1.109619 2.172168 2.190970 2.633024 4.192300 5.009956 5.820927 7.004647 5.763156 5.026204 7.963917 6.894083 7.917003 0.000000 4.076805 2.055961 4.334836 2.776015 4.593553 2.650260 4.047485 6.754028 2.170971 1.101871 3.463603 2.890704 5.301155 4.949548 5.063488 6.128010 4.580895 5.408195 6.691488 5.307201 6.331737 2.563517 0.000000 5.396731 2.133928 4.091623 3.957576 3.516059 3.446200 2.872758 5.521151 2.202814 1.115913 2.935846 4.089562 4.067547 6.419780 6.748525 7.840023 6.316389 4.193841 8.465257 7.073982 8.121530 2.375721 1.791833 0.000000 2.421761 3.404161 2.252895 3.249271 5.080976 1.023849 3.870929 6.571849 2.136627 3.173038 2.489181 2.090975 4.828705 3.917861 4.669856 5.392228 5.183587 5.372300 6.422856 6.245669 6.800449 2.929848 3.422599 4.137586 0.000000 6.207042 3.335337 3.220258 5.121771 2.941454 3.978696 1.021827 4.117479 2.570279 2.740657 2.079712 4.990086 2.137503 7.442719 8.120137 9.178467 7.987903 2.872232 10.011534 8.929510 9.899520 2.605249 3.743620 2.256181 4.387555 0.000000 6.936680 4.616649 2.382882 6.830011 3.120188 4.857367 2.073311 2.813222 4.069606 4.733170 2.550630 6.173415 1.105925 8.392946 9.208889 9.978072 9.479933 2.174585 10.913091 10.456698 11.136575 4.536836 5.787329 4.809031 4.607395 2.990837 0.000000 7.936534 5.096335 3.761627 7.303967 3.237169 5.729645 2.118582 2.710319 4.580368 4.983948 3.332131 6.933341 1.105160 9.306838 10.109344 11.035459 10.177558 2.195420 11.935526 11.144152 11.987363 4.743877 6.062651 4.645132 5.767590 2.487714 1.795293 0.000000 2.051205 7.001778 6.474542 3.741714 9.298104 4.291018 7.879334 10.923372 5.635042 6.433750 6.591473 3.260519 9.028334 1.101598 2.177700 2.682050 3.442108 9.688846 4.081798 4.615021 4.872302 5.752439 5.928866 7.329392 4.360013 8.152058 8.801775 9.837682 0.000000 2.117059 6.437719 6.378568 2.386921 8.834136 3.858489 7.269547 10.595695 4.912086 5.577876 6.143672 2.531400 8.581176 1.103859 2.176963 3.403689 2.725121 9.276806 4.588226 4.107564 4.869886 4.769503 4.942528 6.304575 4.347283 7.328706 8.561524 9.296940 1.812836 0.000000 3.471384 7.529000 7.621203 5.297219 9.997558 5.557334 9.199373 11.752210 6.940668 7.357268 7.862580 4.721030 10.237173 2.748805 2.178111 1.097160 3.440248 10.581326 2.178894 3.920102 3.441833 7.343144 6.742452 8.375803 5.429131 9.499073 9.999115 11.183096 2.451636 3.718782 0.000000 3.349252 5.727272 7.038963 2.601515 8.464148 4.370157 7.508644 10.555241 5.077499 4.985280 6.545469 3.183537 8.858805 2.737259 2.173487 3.435291 1.095931 9.205921 3.924020 2.185251 3.448084 5.065890 3.995776 5.635107 5.041964 7.334146 9.085610 9.619339 3.769530 2.529884 4.339136 0.000000 5.736471 1.003007 3.334307 5.229503 1.840850 3.720433 2.871749 4.093531 2.882505 2.031339 2.745007 4.793307 3.414225 7.010531 7.222009 7.985663 7.041703 2.872361 8.527451 7.647200 8.371652 3.750167 2.897623 2.357880 3.846480 2.921758 3.930935 4.334168 7.774825 7.254518 8.370281 6.688465 0.000000 5.440637 8.366536 9.306167 6.781864 10.995411 7.203687 10.702638 12.938513 8.425553 8.407892 9.444184 6.405510 11.724385 4.723126 3.449732 2.178514 3.924041 11.792434 1.095856 3.441784 2.180138 8.912148 7.635589 9.395582 7.149913 10.892534 11.606806 12.720857 4.776049 5.533477 2.508405 5.019863 9.273201 0.000000 5.368195 6.792383 8.841523 4.970910 9.625349 6.337295 9.293548 11.866169 6.974425 6.436587 8.384026 5.377043 10.546843 4.719702 3.447515 3.918787 2.176026 10.579669 3.440984 1.095839 2.179860 7.155734 5.366705 7.062548 6.866038 9.069369 10.835357 11.374960 5.573253 4.817593 5.015939 2.517064 7.791065 4.347760 0.000000 6.166020 8.044581 9.832542 6.659403 10.827588 7.520547 10.744223 12.990290 8.440751 8.021556 9.667111 6.661319 11.861628 5.450422 3.936415 3.441482 3.443897 11.791710 2.180450 2.181948 1.096020 8.837230 7.069149 8.839695 7.744870 10.708596 11.977311 12.806537 5.948553 5.945869 4.347665 4.355152 9.016770 2.512067 2.512452 0.000000 9.479862 5.329126 5.344988 9.207848 2.546960 7.350990 4.537980 1.020433 6.416915 6.123381 5.282219 8.654088 3.416197 10.911650 11.316024 11.955455 11.308910 2.068425 12.547202 11.929761 12.535902 7.069269 7.138773 5.972946 7.144955 4.860854 3.750805 3.694948 11.487227 11.185073 12.139485 10.973795 4.335033 13.160315 12.097377 13.140338 0.000000 9.406377 5.908598 4.919261 9.146339 3.235815 7.248431 4.052200 1.019058 6.291174 6.392710 4.934273 8.578907 2.638529 10.866907 11.495425 12.209018 11.608528 2.102961 12.972724 12.406326 13.067278 6.787816 7.482602 6.208972 7.025115 4.527433 2.770600 2.579405 11.355156 11.065258 12.303245 11.212427 4.946859 13.623227 12.651647 13.782056 1.757188 0.000000 0.7461269 0.1084980 0.1034867 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10373 LenP2D= 32402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.10D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1044.24457825100 -1044.09717745724 0.147400793758 -1044.56296538876 -0.465787931523 -1044.62209737585 -0.059131987084 -1044.69283106338 -0.070733687531 -1044.69632840543 -0.003497342053 -1044.69653825777 -0.000209852343 -1044.69657401172 -0.000035753950 -1044.69657773711 -0.000003725388 -1044.69671481742 -0.000137080306 -1044.69671625008 -0.000001432662 -1044.69671568289 0.000000567192 -1044.69671687463 -0.000001191745 -1044.69671690448 -0.000000029846 -1044.69671690597 -0.000000001487 -1044.69671690609 -0.000000000129 -1044.69671690613 -0.000000000040 -1044.69671690618 -0.000000000042 -1044.69671691 18 1.040692878282e+03 -5.715826901416e+03 1.994917409007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15465916e+00 3.68115685e-01 6.32015687e-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 33 34 35 36 37 38 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004405989 -0.016212192 0.000456669 -0.016965177 -0.024788848 -0.000101376 0.009628356 -0.049770728 0.046529795 0.004069012 0.062377121 0.013367979 0.022084087 -0.008468498 -0.063511633 -0.006435927 0.013373206 0.012875354 -0.004997449 -0.010584829 0.004143431 0.006533971 0.002906770 -0.000146732 0.015493693 0.009327754 -0.008796090 0.008301198 0.009559397 -0.006329190 -0.013885263 0.054215120 -0.038911046 -0.017951226 -0.057176668 -0.027674465 0.007164856 0.009502921 0.014214882 -0.001214320 -0.006479166 0.011631519 -0.003096846 0.003893648 0.008914816 -0.004671612 -0.007004467 -0.001147206 -0.000100773 0.003129026 0.003854098 -0.028989068 -0.001340727 0.051092531 -0.000153397 -0.006721421 -0.006835445 0.007554498 0.007585708 0.000673798 0.008018692 0.001241083 -0.006826497 -0.000589862 -0.015172117 -0.000077700 -0.001351695 0.008705242 0.007054103 -0.000917363 0.006494685 -0.001912011 0.003919618 0.003014006 0.000398647 0.004280356 0.002532184 -0.002688467 -0.000007300 0.004851402 -0.010833392 0.000701161 -0.004850673 -0.002480753 0.004025255 0.004589641 0.001175112 0.003236415 -0.001534329 -0.001039314 -0.002176277 -0.001946806 -0.000109642 -0.001226205 0.003096966 0.003835434 -0.000565928 -0.000196852 0.000514364 0.000354463 -0.003229413 -0.003717622 0.003356082 0.003721178 -0.000021274 0.003788779 0.000512800 -0.003606589 -0.002323870 -0.003043816 -0.008369543 -0.000484944 0.003891690 0.014403456 0.063511633 0.016329542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1044.71927016562 -1044.71950055503 -0.000230389410 -1044.71949151611 0.000009038916 -1044.71950397678 -0.000012460664 -1044.71966133548 -0.000157358701 -1044.71966135328 -0.000000017803 -1044.71966141905 -0.000000065768 -1044.71966298281 -0.000001563764 -1044.71966303671 -0.000000053897 -1044.71966303702 -0.000000000312 -1044.71966303737 -0.000000000350 -1044.71966303742 -0.000000000053 -1044.71966304 12 1.039878184752e+03 -5.696654546206e+03 1.985920575842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.784512 -18.773885 -18.755864 -18.732834 -18.731955 -14.058716 -14.051148 -14.016790 -10.043151 -10.031326 -10.020308 -9.974977 -9.955529 -9.944497 -9.943185 -9.906733 -9.900546 -9.900087 -9.899786 -9.898303 -9.894781 -0.990789 -0.986728 -0.969889 -0.910567 -0.906072 -0.871407 -0.865435 -0.845777 -0.769692 -0.718730 -0.694955 -0.673287 -0.666395 -0.620454 -0.594881 -0.577897 -0.558529 -0.539353 -0.535915 -0.526678 -0.520791 -0.495624 -0.471003 -0.464055 -0.453676 -0.450141 -0.432121 -0.428787 -0.419236 -0.407689 -0.405394 -0.399789 -0.386147 -0.384715 -0.377848 -0.366267 -0.365758 -0.356914 -0.352680 -0.348455 -0.343428 -0.334951 -0.317198 -0.302273 -0.297487 -0.284266 -0.268697 -0.261676 -0.247818 -0.238515 -0.235608 -0.229105 -0.222645 -0.218470 -0.217046 -0.213341 -0.194205 -0.059119 -0.044829 -0.039207 -0.030038 0.005111 0.018790 0.031005 0.065320 0.074968 0.084410 0.091192 0.100015 0.105422 0.106292 0.111983 0.117397 0.128992 0.136586 0.138357 0.141374 0.144138 0.147153 0.150127 0.158640 0.165367 0.172790 0.180981 0.183859 0.192664 0.195589 0.202565 0.206516 0.229371 0.232700 0.233736 0.238625 0.261614 0.265530 0.269088 0.279002 0.282491 0.290465 0.293337 0.297401 0.307025 0.314170 0.318582 0.332511 0.335442 0.341437 0.345795 0.351692 0.352815 0.356639 0.362178 0.365028 0.374948 0.376062 0.384244 0.388849 0.394539 0.401773 0.404214 0.410929 0.416514 0.431292 0.436121 0.443101 0.449030 0.454877 0.461670 0.471402 0.478037 0.483395 0.493336 0.504852 0.515280 0.526790 0.544920 0.559142 0.565123 0.580118 0.608836 0.611918 0.621659 0.626997 0.633323 0.655715 0.669732 0.677984 0.685059 0.704299 0.728478 0.729754 0.741442 0.763132 0.776946 0.789068 0.799816 0.805521 0.816967 0.833593 0.843994 0.856782 0.875635 0.880658 0.888489 0.894815 0.898550 0.917674 0.928488 0.939844 0.950279 0.975278 0.983460 0.992577 1.011228 1.035662 1.038189 1.041673 1.046747 1.057415 1.083727 1.094063 1.118963 1.127871 1.151957 1.159797 1.169052 1.190512 1.244856 1.256174 1.261147 1.285985 1.335851 1.366253 1.403703 1.452315 1.497423 1.504120 1.610630 1.696653 1.708488 1.743282 1.764826 22.308372 22.366305 22.383021 22.423986 22.530250 22.549700 22.561245 22.570083 22.605101 22.621835 22.662484 22.680983 22.783420 31.410014 31.466142 31.508288 41.497327 41.539018 41.543724 41.551685 41.562814 29.116149 29.117575 29.117453 29.117803 29.118125 22.045891 22.045544 22.044674 15.959018 15.959085 15.956921 15.956926 15.957269 15.957978 15.959608 15.955426 15.956277 15.955406 15.955767 15.955924 15.954749 2.392725 2.453095 2.476957 2.689107 2.562153 2.147630 2.125926 2.115513 1.502934 1.630892 1.616502 1.718683 1.607853 1.702353 1.697157 1.740335 1.595295 1.433368 1.459506 1.559048 1.513571 1.507578 1.447706 1.562932 1.542015 1.176802 1.488166 1.366555 1.417097 1.458620 1.560803 1.632986 1.953122 1.643784 1.966805 1.244678 1.627485 1.470288 1.707958 1.625205 1.765364 1.668169 1.107244 1.472731 1.673524 1.666168 2.017329 2.133766 2.091123 2.286891 2.242707 2.285333 2.058807 1.236275 1.869295 1.913091 2.146515 2.120640 2.164446 1.538316 1.375505 2.352347 1.393052 1.359109 2.099264 1.319903 1.433964 1.787601 1.871410 1.303114 1.517219 1.430735 1.755291 1.471981 1.219960 1.158019 1.555678 1.411918 1.341667 1.546754 1.572453 1.289254 1.378699 1.925056 1.903845 1.500554 1.480665 1.745352 1.673271 1.359555 1.671195 1.333784 1.288153 1.785263 1.706024 1.373252 1.704710 1.329522 1.364538 1.568768 1.537465 1.583238 2.114777 1.862749 1.598827 1.748349 1.975070 2.166474 1.851096 2.168965 2.063769 1.889769 1.811166 1.820820 1.906231 2.166340 1.923930 1.788609 2.098126 1.878835 1.824598 1.760889 1.962107 2.054805 1.937521 2.374664 2.369787 2.136929 2.933306 2.209104 2.344213 2.344487 2.159546 1.960221 2.880765 2.022581 2.356051 2.323496 2.229050 2.239112 2.195471 2.285637 2.429157 2.908453 2.116022 2.503066 2.085785 2.457010 2.363124 2.798524 2.588757 2.635146 2.552017 2.782689 2.645287 2.591144 2.760586 2.870779 2.672016 2.756217 2.735307 2.793072 2.884885 2.883955 2.984040 2.747957 2.875408 2.913048 2.907064 2.954717 2.737884 2.919913 2.898189 2.920656 2.920300 2.934705 2.891628 2.909971 2.860524 2.684358 2.883852 2.646767 2.691471 2.670883 2.902838 2.809841 2.652653 3.049988 2.820538 3.158932 2.973177 2.718961 3.186923 3.212361 3.641776 2.936213 3.557345 5.025543 5.091186 5.126291 5.115795 5.241393 57.409312 57.407621 57.397761 57.402749 57.409847 57.387733 57.406458 57.398932 57.398311 57.386042 57.386712 57.395479 57.381243 80.073413 80.074012 80.073941 105.848599 105.845446 105.845236 105.844532 105.844670 1.039878184752D+03 PT11726.400S 2018-03-13T11:26:20.000+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 33 34 35 36 37 38 O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.284491 -0.442510 -0.203305 -0.251422 -0.265778 -0.357234 -0.351270 -0.606272 -0.219553 -0.400137 0.214734 0.286259 -0.508079 -0.460304 0.463097 -0.351746 -0.435137 0.257676 -0.226175 -0.218424 -0.244020 0.271963 0.249464 0.181778 0.330923 0.308819 0.282239 0.264977 0.233152 0.242664 0.257233 0.239413 0.386416 0.230229 0.229095 0.231145 0.342117 0.322462 0.00000 -14.05872 -14.05115 -14.01679 -10.04315 -10.03133 -10.02031 -9.97498 -9.95553 -9.94450 -9.94319 -9.90673 -9.90055 -9.90009 -9.89979 -9.89830 -9.89478 -0.99079 -0.98673 -0.96989 -0.91057 -0.90607 -0.87141 -0.86544 -0.84578 -0.76969 -0.71873 -0.69495 -0.67329 -0.66639 -0.62045 -0.59488 -0.57790 -0.55853 -0.53935 -0.53591 -0.52668 -0.52079 -0.49562 -0.47100 -0.46406 -0.45368 -0.45014 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85929 0.95058 0.89342 0.97991 1.15615 1.27663 0.19673 0.36199 0.47470 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O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.281807 -0.442978 -0.258119 -0.321757 -0.286590 -0.373552 -0.338783 -0.599503 -0.196922 -0.360706 0.203396 0.302489 -0.497612 -0.477421 0.473764 -0.390335 -0.368667 0.282904 -0.225576 -0.226388 -0.233482 0.259009 0.265716 0.160941 0.364431 0.315264 0.294420 0.254342 0.217765 0.240577 0.231560 0.271688 0.384102 0.224706 0.225559 0.227023 0.350584 0.329957 0.00000 -3.12686998e+00 3.13074934e-01 6.02140158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9477 0.7958 1.5305 8.1328 -48.5766 -120.7066 -126.9252 -5.4922 -8.5824 0.2709 50.1595 -21.9705 -28.1891 -5.4922 -8.5824 0.2709 -507.0544 13.4978 -34.3327 -4.3593 -76.6357 -14.1354 37.4789 6.8310 -23.3071 -23.9422 -7635.7197 -701.0029 -1272.4664 471.0550 93.9811 53.6107 -28.7252 242.2799 -15.5121 -1816.0528 -1908.0266 -328.1856 87.2507 91.8694 59.8434 0 -1044.719663 8.276E-9 5.029E-5 37.29239,-16.3344966,-20.9578934,-4.0833359,-6.3807829,0.2014391 C01[X(C13H17N3O5)] -3.12687 0.3130749 0.6021402 @ -0.000102547 0.000016716 0.000016136 0.000070190 0.000049648 0.000014702 -0.000000020 -0.000127110 0.000067350 -0.000020400 0.000009432 -0.000006417 -0.000096135 -0.000063437 0.000062959 -0.000010168 0.000009332 -0.000021661 0.000018091 0.000031923 -0.000042713 -0.000030510 -0.000052881 0.000025904 -0.000015409 0.000014141 -0.000075913 -0.000016112 -0.000117129 0.000025637 0.000017347 0.000143219 -0.000067941 0.000065897 -0.000048256 0.000059386 -0.000035606 -0.000059050 0.000061831 0.000108451 -0.000037405 -0.000021651 -0.000059557 0.000220590 -0.000034772 0.000034897 -0.000057261 0.000009439 0.000007451 -0.000076130 0.000086218 0.000096421 0.000178975 -0.000119513 0.000009143 -0.000028681 0.000015573 0.000019573 0.000013858 -0.000041407 -0.000016629 0.000011195 -0.000020727 -0.000030074 0.000002591 0.000019980 -0.000013901 0.000021631 -0.000015710 0.000009154 0.000042733 -0.000011314 0.000002464 -0.000019218 -0.000000159 -0.000001725 -0.000017208 0.000054509 0.000006467 0.000007400 -0.000000054 0.000011169 -0.000008136 -0.000027180 -0.000015654 0.000002257 -0.000019306 0.000002454 -0.000004846 0.000015978 0.000002614 -0.000007542 -0.000006439 -0.000001300 -0.000005656 -0.000013505 -0.000014449 -0.000024060 0.000035872 0.000003661 -0.000002875 -0.000002118 -0.000000588 -0.000004388 -0.000003847 0.000011317 0.000008892 -0.000006652 -0.000008420 -0.000009945 -0.000013064 -0.000007556 -0.000013319 0.000000590 278.15619999999984 AuxInfo=1/0/N:21,19,20,16,17,13,10,14,15,9,18,11,12,8,7,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38OOO1O1O1NNNCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s3s7s9;s1s4s6;s7;s1;s14;s15;s15;s5s8s13;s16;s17;s19s20;s9;s10;s10;s6;s7;s13;s13;s14;s14;s16;s17;s2;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000273365 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H17N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.15619999999984 0 1 AuxInfo=1/0/N:21,19,20,16,17,13,10,14,15,9,18,11,12,8,7,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38OOO1O1O1NNNCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s3s7s9;s1s4s6;s7;s1;s14;s15;s15;s5s8s13;s16;s17;s19s20;s9;s10;s10;s6;s7;s13;s13;s14;s14;s16;s17;s2;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29316.inp" -scrdir="/scratch/" chk=000273365-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 000273365 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000056 0.071212 0.028107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.113332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.1361174026 244 572 244 78 78 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.15619999999984 AuxInfo=1/0/N:21,19,20,16,17,13,10,14,15,9,18,11,12,8,7,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38OOO1O1O1NNNCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s3s7s9;s1s4s6;s7;s1;s14;s15;s15;s5s8s13;s16;s17;s19s20;s9;s10;s10;s6;s7;s13;s13;s14;s14;s16;s17;s2;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.994371 0.000000 4.611407 3.519883 0.000000 2.367906 4.459236 4.904887 0.000000 7.252301 2.843420 3.726017 6.776004 0.000000 2.273512 3.158374 2.688884 2.339550 5.097027 0.000000 5.929884 3.354318 2.324707 5.232908 2.768168 3.683086 0.000000 8.929341 5.080576 4.628011 8.623896 2.314036 6.758201 3.717276 0.000000 3.655688 2.532168 2.465909 2.855878 4.093608 1.457088 2.466565 5.783951 0.000000 4.453022 1.446103 3.514194 3.357926 3.593161 2.531706 2.996662 5.687451 1.573949 0.000000 4.633852 2.903589 1.265872 4.300097 3.300759 2.416028 1.388935 4.545908 1.536996 2.545211 0.000000 1.406550 4.059799 4.021287 1.265560 6.315048 1.368350 4.860714 8.075756 2.458512 3.242962 3.694195 0.000000 7.085766 4.170670 2.812479 6.630249 2.474213 4.871562 1.455220 2.474517 3.810267 4.208402 2.463245 6.143338 0.000000 1.500776 6.183488 6.093625 2.787138 8.614160 3.648403 7.272300 10.373350 4.908323 5.549267 6.034227 2.456400 8.497089 0.000000 2.497057 6.297971 6.909591 3.461167 8.957886 4.402604 8.021061 10.894234 5.590592 5.846603 6.806363 3.276574 9.236322 1.514012 0.000000 3.381690 7.080095 7.630806 4.800715 9.701739 5.352268 8.987092 11.596902 6.634494 6.862559 7.708698 4.411394 10.098341 2.545992 1.417588 0.000000 3.319073 6.061559 7.316081 3.330190 8.847612 4.698405 8.059490 10.935368 5.610239 5.537556 6.987669 3.558769 9.341768 2.545179 1.419649 2.446546 0.000000 7.673179 3.831497 3.562064 7.262815 1.267635 5.464163 2.476544 1.374705 4.432912 4.330251 3.280770 6.755743 1.551257 9.091366 9.612748 10.379377 9.618689 0.000000 4.617123 7.589752 8.618048 5.757647 10.290218 6.361576 9.879160 12.285886 7.540299 7.510655 8.649982 5.478496 10.970133 3.846523 2.458572 1.413022 2.828187 11.088654 0.000000 4.568507 6.646144 8.337746 4.600194 9.485992 5.818911 9.040417 11.660499 6.653559 6.319301 8.010983 4.815179 10.274926 3.843340 2.456205 2.822949 1.412083 10.376983 2.447754 0.000000 5.104795 7.391636 8.941390 5.676700 10.190005 6.565037 9.904883 12.317070 7.550155 7.269229 8.787865 5.647798 11.053263 4.354404 2.840395 2.447866 2.450837 11.088663 1.414215 1.415065 0.000000 3.950224 3.430800 3.215554 2.615716 4.805503 2.096148 2.750180 6.364123 1.109619 2.172168 2.190971 2.633025 4.192300 5.009956 5.820927 7.004648 5.763156 5.026204 7.963917 6.894083 7.917003 0.000000 4.076805 2.055962 4.334836 2.776014 4.593553 2.650260 4.047485 6.754028 2.170971 1.101871 3.463603 2.890703 5.301156 4.949547 5.063487 6.128010 4.580895 5.408195 6.691487 5.307201 6.331736 2.563517 0.000000 5.396732 2.133928 4.091623 3.957577 3.516059 3.446200 2.872758 5.521150 2.202815 1.115913 2.935847 4.089562 4.067547 6.419781 6.748525 7.840024 6.316389 4.193841 8.465256 7.073982 8.121530 2.375721 1.791834 0.000000 2.421762 3.404161 2.252895 3.249272 5.080976 1.023850 3.870929 6.571848 2.136628 3.173038 2.489181 2.090975 4.828705 3.917861 4.669856 5.392229 5.183586 5.372300 6.422856 6.245669 6.800449 2.929849 3.422599 4.137586 0.000000 6.207042 3.335337 3.220259 5.121772 2.941454 3.978697 1.021827 4.117479 2.570279 2.740657 2.079712 4.990087 2.137503 7.442720 8.120138 9.178468 7.987903 2.872232 10.011534 8.929510 9.899520 2.605250 3.743620 2.256182 4.387556 0.000000 6.936680 4.616647 2.382882 6.830011 3.120187 4.857367 2.073311 2.813222 4.069605 4.733169 2.550629 6.173414 1.105925 8.392945 9.208888 9.978072 9.479932 2.174585 10.913090 10.456698 11.136574 4.536835 5.787328 4.809031 4.607395 2.990837 0.000000 7.936534 5.096335 3.761627 7.303967 3.237169 5.729645 2.118582 2.710319 4.580367 4.983947 3.332130 6.933340 1.105160 9.306837 10.109343 11.035459 10.177557 2.195419 11.935525 11.144152 11.987362 4.743877 6.062650 4.645131 5.767590 2.487713 1.795294 0.000000 2.051205 7.001778 6.474542 3.741714 9.298103 4.291018 7.879334 10.923371 5.635042 6.433750 6.591473 3.260519 9.028335 1.101597 2.177700 2.682050 3.442107 9.688846 4.081798 4.615021 4.872302 5.752439 5.928865 7.329393 4.360013 8.152059 8.801775 9.837682 0.000000 2.117059 6.437719 6.378569 2.386921 8.834136 3.858489 7.269547 10.595695 4.912086 5.577877 6.143672 2.531400 8.581176 1.103859 2.176963 3.403689 2.725120 9.276806 4.588225 4.107564 4.869885 4.769503 4.942528 6.304576 4.347283 7.328707 8.561524 9.296940 1.812836 0.000000 3.471384 7.529001 7.621203 5.297219 9.997558 5.557334 9.199373 11.752210 6.940669 7.357268 7.862580 4.721031 10.237174 2.748806 2.178112 1.097160 3.440248 10.581326 2.178895 3.920102 3.441833 7.343145 6.742452 8.375803 5.429132 9.499074 9.999115 11.183097 2.451636 3.718782 0.000000 3.349252 5.727273 7.038963 2.601514 8.464148 4.370157 7.508644 10.555241 5.077500 4.985280 6.545469 3.183538 8.858805 2.737260 2.173487 3.435292 1.095932 9.205921 3.924020 2.185251 3.448084 5.065890 3.995776 5.635107 5.041964 7.334146 9.085609 9.619339 3.769530 2.529883 4.339137 0.000000 5.736471 1.003007 3.334307 5.229503 1.840849 3.720433 2.871748 4.093530 2.882505 2.031339 2.745007 4.793307 3.414225 7.010532 7.222010 7.985664 7.041703 2.872361 8.527451 7.647201 8.371652 3.750167 2.897623 2.357880 3.846481 2.921758 3.930933 4.334167 7.774825 7.254518 8.370282 6.688465 0.000000 5.440637 8.366536 9.306167 6.781864 10.995410 7.203688 10.702638 12.938513 8.425554 8.407893 9.444185 6.405510 11.724386 4.723126 3.449732 2.178514 3.924041 11.792434 1.095856 3.441784 2.180138 8.912149 7.635589 9.395582 7.149913 10.892535 11.606806 12.720857 4.776048 5.533477 2.508405 5.019863 9.273202 0.000000 5.368195 6.792384 8.841524 4.970911 9.625349 6.337296 9.293548 11.866169 6.974426 6.436588 8.384026 5.377043 10.546844 4.719703 3.447515 3.918787 2.176027 10.579670 3.440984 1.095839 2.179860 7.155735 5.366706 7.062549 6.866039 9.069370 10.835357 11.374960 5.573252 4.817593 5.015939 2.517065 7.791066 4.347760 0.000000 6.166020 8.044582 9.832542 6.659403 10.827588 7.520547 10.744223 12.990290 8.440752 8.021557 9.667112 6.661319 11.861629 5.450423 3.936414 3.441483 3.443898 11.791710 2.180450 2.181949 1.096020 8.837231 7.069149 8.839696 7.744871 10.708597 11.977311 12.806537 5.948553 5.945869 4.347666 4.355153 9.016771 2.512067 2.512452 0.000000 9.479862 5.329126 5.344988 9.207848 2.546960 7.350990 4.537981 1.020432 6.416914 6.123381 5.282219 8.654088 3.416197 10.911650 11.316024 11.955456 11.308910 2.068425 12.547202 11.929761 12.535902 7.069269 7.138773 5.972946 7.144955 4.860854 3.750805 3.694949 11.487227 11.185073 12.139485 10.973795 4.335033 13.160315 12.097377 13.140339 0.000000 9.406378 5.908598 4.919261 9.146339 3.235815 7.248431 4.052200 1.019059 6.291174 6.392710 4.934273 8.578907 2.638529 10.866907 11.495425 12.209019 11.608528 2.102961 12.972723 12.406327 13.067278 6.787816 7.482603 6.208972 7.025115 4.527433 2.770600 2.579406 11.355156 11.065258 12.303245 11.212428 4.946859 13.623227 12.651647 13.782057 1.757188 0.000000 C13H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.15619999999984 AuxInfo=1/0/N:21,19,20,16,17,13,10,14,15,9,18,11,12,8,7,6,2,5,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:38OOO1O1O1NNNCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s3s7s9;s1s4s6;s7;s1;s14;s15;s15;s5s8s13;s16;s17;s19s20;s9;s10;s10;s6;s7;s13;s13;s14;s14;s16;s17;s2;s19;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7461269 0.1084980 0.1034867 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= 12880 NPrTT= 66195 LenC2= 10373 LenP2D= 32402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.10D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1044.26824131436 -1043.99588516051 0.272356153846 -1044.56771758911 -0.571832428597 -1044.65573722400 -0.088019634888 -1044.71452819360 -0.058790969601 -1044.71910374079 -0.004575547197 -1044.71951893603 -0.000415195240 -1044.71957647698 -0.000057540945 -1044.71959233017 -0.000015853194 -1044.71964983015 -0.000057499980 -1044.71965062021 -0.000000790052 -1044.71964943398 0.000001186227 -1044.71965157097 -0.000002136990 -1044.71965167318 -0.000000102206 -1044.71965167563 -0.000000002452 -1044.71965167573 -0.000000000101 -1044.71965167575 -0.000000000021 -1044.71965167583 -0.000000000078 -1044.71965168 18 1.039878317225e+03 -5.696654854518e+03 1.985920768214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 2.56D+02 5.86D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.26D+02 2.68D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 4.33D-01 8.78D-02. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 3.04D-04 1.06D-03. 87 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.57D-08 1.96D-05. 8 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.77D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 7.08D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 554 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.855 19.644 150.156 -8.100 9.544 150.988 315.282 51.217 268.440 -22.524 32.497 328.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3479.600S 2018-03-13T11:41:05.000+01:00 -18.78451 -18.77388 -18.75586 -18.73283 -18.73195 -14.05871 -14.05115 -14.01679 -10.04315 -10.03132 -10.02031 -9.97498 -9.95553 -9.94450 -9.94318 -9.90673 -9.90054 -9.90008 -9.89978 -9.89830 -9.89478 -0.99079 -0.98673 -0.96989 -0.91056 -0.90607 -0.87141 -0.86543 -0.84578 -0.76969 -0.71873 -0.69495 -0.67329 -0.66639 -0.62045 -0.59488 -0.57790 -0.55853 -0.53935 -0.53591 -0.52668 -0.52079 -0.49562 -0.47100 -0.46405 -0.45367 -0.45014 -0.43212 -0.42879 -0.41924 -0.40769 -0.40539 -0.39979 -0.38615 -0.38471 -0.37785 -0.36627 -0.36576 -0.35691 -0.35268 -0.34845 -0.34343 -0.33495 -0.31719 -0.30227 -0.29748 -0.28426 -0.26870 -0.26167 -0.24782 -0.23851 -0.23560 -0.22910 -0.22264 -0.21847 -0.21704 -0.21334 -0.19420 -0.05911 -0.04483 -0.03921 -0.03004 0.00512 0.01879 0.03101 0.06532 0.07497 0.08441 0.09120 0.10002 0.10543 0.10629 0.11199 0.11740 0.12899 0.13658 0.13835 0.14138 0.14414 0.14715 0.15013 0.15864 0.16537 0.17279 0.18098 0.18386 0.19267 0.19560 0.20257 0.20651 0.22938 0.23270 0.23374 0.23862 0.26162 0.26554 0.26910 0.27903 0.28253 0.29047 0.29335 0.29740 0.30705 0.31419 0.31858 0.33250 0.33546 0.34144 0.34581 0.35169 0.35281 0.35664 0.36219 0.36503 0.37494 0.37606 0.38425 0.38885 0.39454 0.40176 0.40422 0.41095 0.41658 0.43128 0.43614 0.44311 0.44904 0.45489 0.46169 0.47140 0.47805 0.48341 0.49334 0.50485 0.51528 0.52679 0.54493 0.55915 0.56513 0.58012 0.60884 0.61192 0.62166 0.62700 0.63333 0.65571 0.66973 0.67802 0.68505 0.70429 0.72847 0.72977 0.74146 0.76315 0.77695 0.78905 0.79982 0.80554 0.81698 0.83360 0.84400 0.85681 0.87564 0.88067 0.88849 0.89482 0.89855 0.91768 0.92849 0.93984 0.95028 0.97528 0.98347 0.99258 1.01123 1.03566 1.03818 1.04167 1.04675 1.05742 1.08373 1.09406 1.11899 1.12787 1.15196 1.15981 1.16905 1.19051 1.24486 1.25617 1.26115 1.28598 1.33584 1.36625 1.40370 1.45231 1.49744 1.50416 1.61062 1.69665 1.70848 1.74329 1.76483 22.30837 22.36631 22.38302 22.42398 22.53025 22.54970 22.56125 22.57008 22.60510 22.62183 22.66249 22.68098 22.78342 31.41002 31.46614 31.50829 41.49733 41.53902 41.54373 41.55169 41.56282 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.281799 -0.443012 -0.258113 -0.321784 -0.286592 -0.373639 -0.338796 -0.599451 -0.196815 -0.360613 0.203380 0.302538 -0.497606 -0.477372 0.473735 -0.390336 -0.368660 0.282864 -0.225581 -0.226387 -0.233504 0.258993 0.265697 0.160888 0.364433 0.315259 0.294404 0.254351 0.217754 0.240573 0.231580 0.271657 0.384110 0.224722 0.225556 0.227041 0.350578 0.329945 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 N N N C C C C C C C C C C C C C -0.281799 -0.058902 -0.258113 -0.321784 -0.286592 -0.009206 -0.023537 0.081072 0.062178 0.065972 0.203380 0.302538 0.051148 -0.019044 0.473735 -0.158756 -0.097002 0.282864 -0.000859 -0.000831 -0.006463 0.00000 -3.15521727e+00 -4.80263103e-01 2.25908011e-01 2.25854869e+02 1.96436090e+01 1.50156033e+02 -8.10020532e+00 9.54350388e+00 1.50988081e+02 -3.8495 -3.1657 -0.0006 -0.0006 -0.0003 8.8631 13.7154 20.8061 23.7357 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6722 20.5323 23.7057 36.1442 48.5438 59.9391 72.6449 84.3048 101.9946 115.9135 151.3909 158.4910 200.9105 207.1364 235.8741 255.4789 279.6994 308.4593 319.6629 342.9953 383.2410 404.0890 439.1756 460.8575 486.2598 516.1202 545.7710 560.4731 570.0063 596.2072 611.2794 617.9985 619.6470 636.8589 654.3875 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