Gaussian 09 GINC-KIMIK2032 CBGUSER 000171784 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:14,18,13,12,11,10,8,16,15,17,9,7,6,5,3,2,4,1/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:34OO1O1O1NNCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s7;s7;s8;s10;s11s12;s9;s2s5s9;s3s6s9;s4s5s6;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22302.inp" -scrdir="/scratch/" chk=000171784.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000171784 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 18 18 18 7 8 15 16 17 15 17 18 16 17 31 8 9 10 11 19 14 15 16 12 20 21 13 22 23 13 24 25 26 27 28 29 30 32 33 34 1.4413 1.4287 1.2322 1.23 1.2338 1.4042 1.4083 1.4582 1.385 1.3933 1.0164 1.5059 1.5044 1.4961 1.494 1.0779 1.5394 1.5275 1.5198 1.5284 1.0962 1.0975 1.529 1.0958 1.0968 1.5277 1.0971 1.0958 1.0969 1.0957 1.0956 1.0986 1.0956 1.0936 1.0939 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 15 15 17 16 16 17 1 1 8 8 9 1 1 7 7 11 7 7 7 14 14 15 7 7 7 12 12 20 8 8 8 13 13 22 10 10 10 13 13 24 11 11 11 12 12 26 9 9 9 28 28 29 2 2 5 3 3 6 4 4 5 5 5 5 32 32 33 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 18 18 17 18 18 17 31 31 9 10 9 10 10 11 19 11 19 19 14 15 16 15 16 16 12 20 21 20 21 21 13 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 5 9 9 6 9 9 5 6 6 32 33 34 33 34 34 124.8086 117.6501 117.1323 127.6094 116.2569 116.0215 112.6591 113.4616 118.7705 121.1631 117.1529 115.6419 118.0049 120.4425 123.32 110.8504 108.9024 110.6337 108.7238 107.348 107.431 113.6568 112.3799 111.5382 109.444 108.1711 108.8552 106.2338 113.2869 109.7847 108.1905 109.6402 108.8846 106.8365 111.4153 109.6523 109.3909 109.3645 109.8696 107.0471 111.0955 109.9115 109.3611 109.4793 109.9336 106.97 112.8062 110.1883 113.8548 104.7507 109.4314 105.146 123.8818 121.6611 114.3885 122.4987 123.2255 114.173 124.0648 120.7538 115.1229 111.069 110.3829 108.1294 109.2631 109.1661 108.7846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 17 17 18 18 15 15 18 18 15 15 15 17 17 17 17 17 31 31 16 16 31 31 9 9 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 19 19 19 7 7 7 15 15 15 16 16 16 7 7 14 14 16 16 7 7 14 14 15 15 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 9 2 9 4 6 4 6 32 33 34 32 33 34 3 9 3 9 4 5 4 5 11 19 11 19 14 15 16 14 15 16 14 15 16 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 28 29 30 28 29 30 28 29 30 2 5 2 5 2 5 3 6 3 6 3 6 13 24 25 13 24 25 13 24 25 12 26 27 12 26 27 12 26 27 11 26 27 11 26 27 11 26 27 162.2355 -20.7371 -10.1939 166.8335 -177.2863 -0.0569 -4.8214 172.408 -26.7623 -148.1146 92.996 160.2193 38.867 -80.0224 -170.782 12.798 5.185 -171.235 -178.1879 4.4828 5.837 -171.4923 -156.6064 -4.9162 3.5276 155.2178 39.9984 157.7548 -76.7702 -24.7303 93.0261 -141.4989 174.3444 -67.8992 57.5758 -84.2747 154.051 36.7897 -18.7108 -140.3851 102.3536 141.7309 20.0567 -97.2047 49.7607 -73.1751 170.58 -17.5843 -140.5202 103.235 -172.4937 64.5705 -51.6744 71.8353 -171.4915 -53.6531 -47.9795 68.6937 -173.468 -170.5742 -53.9011 63.9373 -23.9907 158.9085 94.7134 -82.3873 -146.6357 36.2635 27.4916 -156.1178 -90.2149 86.1756 151.1818 -32.4277 48.2477 -72.9677 169.922 171.8218 50.6063 -66.504 -73.1538 165.6307 48.5204 46.987 -74.3374 168.5129 170.0026 48.6782 -68.4715 -73.4391 165.2365 48.0868 -64.0197 57.5576 174.7898 57.3635 178.9408 -63.8271 174.5843 -63.8384 53.3938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9134 LenP2D= 30515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.93D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00110 0.00180 0.00230 0.00420 0.00611 0.00693 0.01338 0.01389 0.01572 0.01819 0.01879 0.02326 0.02858 0.02919 0.03407 0.03506 0.03790 0.04289 0.04481 0.04869 0.05021 0.05234 0.05414 0.05516 0.05655 0.05850 0.06142 0.06885 0.07544 0.07668 0.07806 0.08045 0.08252 0.08381 0.08531 0.08630 0.10454 0.11299 0.11999 0.13172 0.14624 0.15399 0.15542 0.15904 0.16020 0.16059 0.16194 0.16399 0.16742 0.17063 0.18271 0.19030 0.19933 0.23010 0.23561 0.24678 0.25220 0.25332 0.26528 0.27368 0.28271 0.28390 0.28800 0.29187 0.29566 0.30540 0.31461 0.31977 0.33044 0.33158 0.33878 0.33892 0.33997 0.34040 0.34053 0.34118 0.34157 0.34166 0.34233 0.34339 0.34385 0.34496 0.34948 0.35574 0.36096 0.36500 0.37548 0.44060 0.44932 0.45488 0.46670 0.49427 0.86830 0.89110 0.91171 RFO step: Lambda=-1.28459459D-08. 1 2 3 0.00134075 0.00000117 0.00000000 0.00000116 0.00000087 0.00000087 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 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 A63 A64 A65 A66 A67 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.84372 2.87969 2.38279 2.37280 2.37611 2.67090 2.67622 2.80472 2.65915 2.65636 1.93873 2.83836 2.97135 2.90234 2.86687 2.07191 2.94258 2.91624 2.90318 2.92861 2.09358 2.09172 2.92111 2.09232 2.09632 2.91801 2.09585 2.09029 2.09079 2.08965 2.08110 2.08681 2.08046 2.08241 2.07632 2.08163 2.17647 2.04755 2.05860 2.24324 2.03527 2.00462 2.00295 1.99164 2.08339 2.09570 2.01571 2.02511 1.96740 2.12005 2.06014 2.02285 1.95500 1.85669 1.88634 1.89133 1.86731 2.00921 1.98540 1.92294 1.86859 1.90291 1.91893 1.86090 1.96306 1.90205 1.87794 1.93255 1.91834 1.86662 1.95357 1.91192 1.90207 1.89792 1.92982 1.86648 1.92463 1.91108 1.91181 1.91447 1.92490 1.87630 1.92304 1.93059 1.89588 1.88717 1.92084 1.90638 2.08700 2.11136 2.08479 2.09480 2.15230 2.03606 2.15163 2.11675 2.01480 1.91696 1.88396 1.91389 1.92717 1.89103 1.93096 -3.09360 0.05557 0.01083 -3.12319 3.12121 -0.01693 0.01700 -3.12114 -1.05848 3.12263 1.01775 2.04852 -0.05355 -2.15843 3.12504 -0.00899 -0.00471 -3.13874 3.13731 -0.00767 -0.01596 3.12226 -2.66245 0.04254 0.02032 2.72531 0.51442 2.57798 -1.53833 -0.69351 1.37005 -2.74626 2.88661 -1.33301 0.83386 -1.41993 2.72056 0.70354 -0.21364 -2.35633 1.90983 2.48612 0.34342 -1.67360 0.84063 -1.30931 2.95581 -0.36132 -2.51125 1.75387 -3.07506 1.05819 -0.95988 1.20365 -2.99388 -0.90170 -0.83922 1.24644 -2.94457 -3.01545 -0.92979 1.16239 -1.11204 2.02187 0.99304 -2.15624 3.08244 -0.06683 1.12164 -2.02779 -0.98668 2.14708 -3.08929 0.04446 0.75190 -1.35466 2.89199 2.90555 0.79899 -1.23755 -1.34336 2.83326 0.79672 0.88860 -1.21951 3.01013 3.02138 0.91327 -1.14027 -1.20332 2.97176 0.91822 -1.11120 0.99488 3.05824 1.00348 3.10956 -1.11027 3.04778 -1.12933 0.93403 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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 0.00003 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00000 0.00002 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00007 0.00000 0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 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-0.00015 -0.00018 -0.00016 -0.00021 -0.00024 -0.00023 -0.00005 -0.00008 -0.00006 -0.00013 -0.00023 -0.00018 -0.00007 -0.00017 -0.00012 -0.00014 -0.00025 -0.00020 -0.00188 -0.00246 -0.00183 -0.00241 -0.00163 -0.00221 0.00164 0.00191 0.00157 0.00184 0.00136 0.00163 -0.00012 -0.00018 -0.00012 -0.00008 -0.00014 -0.00009 -0.00011 -0.00017 -0.00011 0.00012 0.00014 0.00012 0.00011 0.00014 0.00011 0.00014 0.00016 0.00014 0.00005 0.00004 0.00003 0.00013 0.00012 0.00011 0.00011 0.00010 0.00009 2.84375 2.87954 2.38276 2.37281 2.37612 2.67097 2.67619 2.80476 2.65917 2.65637 1.93873 2.83838 2.97151 2.90233 2.86690 2.07194 2.94253 2.91625 2.90318 2.92863 2.09355 2.09173 2.92111 2.09232 2.09632 2.91802 2.09585 2.09029 2.09080 2.08965 2.08109 2.08681 2.08041 2.08240 2.07632 2.08165 2.17647 2.04752 2.05860 2.24320 2.03531 2.00462 2.00284 1.99160 2.08325 2.09565 2.01594 2.02513 1.96751 2.12007 2.06015 2.02276 1.95504 1.85655 1.88625 1.89145 1.86742 2.00915 1.98545 1.92297 1.86856 1.90286 1.91892 1.86091 1.96304 1.90203 1.87793 1.93259 1.91834 1.86662 1.95361 1.91196 1.90199 1.89793 1.92983 1.86645 1.92458 1.91110 1.91184 1.91446 1.92490 1.87630 1.92305 1.93049 1.89598 1.88713 1.92083 1.90641 2.08699 2.11142 2.08474 2.09478 2.15229 2.03609 2.15161 2.11677 2.01480 1.91700 1.88396 1.91384 1.92725 1.89097 1.93095 -3.09251 0.05723 0.01116 -3.12229 3.12083 -0.01731 0.01739 -3.12076 -1.05898 3.12201 1.01718 2.04732 -0.05488 -2.15971 3.12482 -0.00947 -0.00491 -3.13920 3.13707 -0.00790 -0.01622 3.12201 -2.66251 0.04228 0.02043 2.72523 0.51375 2.57741 -1.53911 -0.69400 1.36965 -2.74687 2.88601 -1.33352 0.83314 -1.41974 2.72075 0.70372 -0.21357 -2.35627 1.90989 2.48627 0.34357 -1.67345 0.84048 -1.30948 2.95565 -0.36153 -2.51150 1.75364 -3.07511 1.05811 -0.95994 1.20351 -2.99411 -0.90189 -0.83929 1.24627 -2.94469 -3.01559 -0.93004 1.16219 -1.11392 2.01941 0.99121 -2.15865 3.08081 -0.06904 1.12328 -2.02588 -0.98511 2.14892 -3.08793 0.04610 0.75179 -1.35484 2.89186 2.90547 0.79885 -1.23764 -1.34346 2.83309 0.79661 0.88871 -1.21937 3.01025 3.02149 0.91341 -1.14016 -1.20318 2.97193 0.91836 -1.11115 0.99492 3.05827 1.00361 3.10968 -1.11016 3.04788 -1.12923 0.93412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.005880 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.954210e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 18 18 18 7 8 15 16 17 15 17 18 16 17 31 8 9 10 11 19 14 15 16 12 20 21 13 22 23 13 24 25 26 27 28 29 30 32 33 34 1.5048 1.5239 1.2609 1.2556 1.2574 1.4134 1.4162 1.4842 1.4072 1.4057 1.0259 1.502 1.5724 1.5359 1.5171 1.0964 1.5571 1.5432 1.5363 1.5498 1.1079 1.1069 1.5458 1.1072 1.1093 1.5441 1.1091 1.1061 1.1064 1.1058 1.1013 1.1043 1.1009 1.102 1.0987 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 15 15 17 16 16 17 1 1 8 8 9 1 1 7 7 11 7 7 7 14 14 15 7 7 7 12 12 20 8 8 8 13 13 22 10 10 10 13 13 24 11 11 11 12 12 26 9 9 9 28 28 29 2 2 5 3 3 6 4 4 5 5 5 5 32 32 33 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 18 18 17 18 18 17 31 31 9 10 9 10 10 11 19 11 19 19 14 15 16 15 16 16 12 20 21 20 21 21 13 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 5 9 9 6 9 9 5 6 6 32 33 34 33 34 34 124.7025 117.3157 117.9491 128.5283 116.6124 114.8562 114.7603 114.1127 119.3693 120.0748 115.4916 116.0301 112.7237 121.4698 118.0371 115.9009 112.013 106.3803 108.0794 108.3653 106.9887 115.1192 113.7548 110.1764 107.0621 109.0284 109.9468 106.6218 112.4749 108.9796 107.5978 110.7267 109.9126 106.9492 111.9311 109.5451 108.9805 108.7428 110.5705 106.9411 110.2731 109.4967 109.5386 109.6909 110.2885 107.5043 110.1818 110.6148 108.6258 108.1268 110.0563 109.2273 119.5764 120.9723 119.4499 120.0233 123.3176 116.6576 123.2793 121.2811 115.4394 109.8338 107.9429 109.6579 110.4186 108.348 110.636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 17 17 18 18 15 15 18 18 15 15 15 17 17 17 17 17 31 31 16 16 31 31 9 9 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 19 19 19 7 7 7 15 15 15 16 16 16 7 7 14 14 16 16 7 7 14 14 15 15 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 10 10 10 24 24 24 25 25 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 9 2 9 4 6 4 6 32 33 34 32 33 34 3 9 3 9 4 5 4 5 11 19 11 19 14 15 16 14 15 16 14 15 16 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 28 29 30 28 29 30 28 29 30 2 5 2 5 2 5 3 6 3 6 3 6 13 24 25 13 24 25 13 24 25 12 26 27 12 26 27 12 26 27 11 26 27 11 26 27 11 26 -177.2501 3.1839 0.6203 -178.9457 178.8323 -0.9698 0.9742 -178.8279 -60.6467 178.9134 58.313 117.3714 -3.0684 -123.6689 179.0516 -0.5151 -0.2698 -179.8364 179.7544 -0.4392 -0.9143 178.8921 -152.547 2.4374 1.1643 156.1488 29.474 147.7075 -88.1398 -39.7352 78.4983 -157.349 165.3904 -76.3761 47.7766 -81.3559 155.8767 40.3099 -12.2406 -135.0079 109.4252 142.4441 19.6768 -95.8901 48.1645 -75.0177 169.3555 -20.7019 -143.8842 100.4891 -176.1878 60.6299 -54.9968 68.9639 -171.5366 -51.6637 -48.0837 71.4159 -168.7113 -172.7726 -53.273 66.5999 -63.7152 115.8446 56.897 -123.5432 176.6109 -3.8293 64.2655 -116.1835 -56.5325 123.0186 -177.0035 2.5476 43.0809 -77.6163 165.6985 166.4759 45.7786 -70.9065 -76.9687 162.334 45.6489 50.9129 -69.8727 172.4678 173.1121 52.3265 -65.3329 -68.945 170.2695 52.61 -63.6669 57.0024 175.2244 57.4952 178.1645 -63.6135 174.6247 -64.706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:14,18,13,12,11,10,8,16,15,17,9,7,6,5,3,2,4,1/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:34OO1O1O1NNCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s7;s7;s8;s10;s11s12;s9;s2s5s9;s3s6s9;s4s5s6;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.088105 0.000000 2.923945 4.629564 0.000000 6.447011 4.645652 4.576512 0.000000 4.902001 2.327913 4.060866 2.335000 0.000000 4.424664 4.006724 2.293920 2.285092 2.364437 0.000000 1.441256 2.774529 2.766359 5.494375 3.732751 3.677434 0.000000 1.428676 3.341202 3.998296 6.674114 4.744105 4.968653 1.505898 0.000000 2.451726 2.414053 2.423154 4.110502 2.465008 2.439734 1.504379 2.590678 0.000000 2.456135 3.238492 3.067529 5.876730 4.251523 4.096757 1.496124 2.614933 2.560442 0.000000 2.473975 4.125618 5.142776 7.949466 5.914627 6.266255 2.603779 1.494015 3.929062 3.038122 0.000000 3.225676 3.723863 4.559001 7.171688 5.323947 5.560042 2.513112 2.893505 3.795105 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0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:14,18,13,12,11,10,8,16,15,17,9,7,6,5,3,2,4,1/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:34OO1O1O1NNCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s7;s7;s8;s10;s11s12;s9;s2s5s9;s3s6s9;s4s5s6;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141055 0.000000 3.335869 4.869869 0.000000 6.562279 4.665590 4.626600 0.000000 4.951700 2.312327 4.148227 2.353898 0.000000 4.604486 4.086069 2.307560 2.322166 2.385752 0.000000 1.504830 2.991010 3.055935 5.235936 3.549632 3.539321 0.000000 1.523865 3.177687 4.334974 6.521342 4.545355 4.956577 1.501995 0.000000 2.592079 2.444214 2.460887 4.241416 2.554194 2.506018 1.572372 2.654218 0.000000 2.551816 3.839795 3.442571 5.006576 3.776773 3.565832 1.535854 2.631900 2.628664 0.000000 2.579297 4.104532 5.574209 7.460819 5.520005 6.093390 2.633755 1.517084 4.011714 3.063967 0.000000 3.318589 4.406589 4.972751 6.079383 4.734245 4.992457 2.584216 2.929585 3.907186 1.549752 2.535338 0.000000 3.002736 4.941591 5.576412 7.400418 5.810516 6.069364 2.936383 2.546359 4.478586 2.563917 1.545785 1.544143 0.000000 2.877482 2.967266 2.963582 5.318266 3.626955 3.566266 2.594701 3.042789 1.557146 3.976790 4.554984 5.149895 5.364282 0.000000 3.799745 1.260920 3.779165 3.656544 1.413381 2.826791 2.494483 3.265466 1.543208 3.204426 4.372108 4.147080 4.920004 2.514050 0.000000 3.324122 3.767766 1.255633 3.653377 2.896035 1.407159 2.516319 3.890397 1.536295 2.945916 5.149975 4.469080 5.256063 2.486534 2.598949 0.000000 5.347746 3.631221 3.640867 1.257384 1.416195 1.405685 4.035880 5.312888 2.984594 3.998371 6.335112 5.176477 6.382772 4.105506 2.506465 2.533826 0.000000 6.175173 2.725928 5.631134 2.813869 1.484193 3.746042 4.741496 5.499434 3.902444 4.879365 6.272307 5.517382 6.615372 4.825431 2.475024 4.379963 2.485701 0.000000 2.194328 2.896902 4.734439 6.792846 4.653206 5.300352 2.237461 1.096408 2.817836 3.580945 2.226387 3.938958 3.537871 2.709127 3.258750 4.232097 5.566922 5.505473 0.000000 3.462642 3.688772 3.461572 4.001918 3.034463 2.889550 2.181739 3.437300 2.654944 1.107873 3.955592 2.179147 3.500637 4.184499 2.870345 2.717433 3.106243 4.095129 4.233463 0.000000 2.630067 4.801503 3.112122 5.411903 4.533402 3.724503 2.140479 3.248608 3.143322 1.106889 3.679164 2.190285 2.955118 4.357172 4.037723 3.019159 4.461830 5.751755 4.230568 1.775994 0.000000 2.951552 4.938825 6.213267 8.482938 6.508488 6.995195 3.462224 2.149433 4.795785 4.020195 1.107210 3.501845 2.197000 5.063344 5.280469 5.934868 7.324482 7.274428 2.570472 4.982830 4.466412 0.000000 3.492211 3.801577 6.245303 7.479969 5.420428 6.412862 3.194380 2.133018 4.361435 3.569391 1.109325 2.854008 2.188176 4.940841 4.331114 5.629814 6.413865 5.921018 2.515913 4.247293 4.387922 1.781193 0.000000 3.968445 3.946312 5.544981 5.882778 4.392516 5.163825 2.981139 3.190323 4.074414 2.186736 2.739265 1.109074 2.171403 5.339459 3.893397 4.818768 5.047058 4.905368 4.017947 2.422794 3.087077 3.785480 2.606316 0.000000 4.158866 5.378844 5.448106 6.379746 5.385405 5.418949 3.508786 3.986088 4.756101 2.177234 3.501165 1.106131 2.192753 6.076297 5.011012 5.047903 5.625740 6.131431 5.022929 2.574975 2.426119 4.358418 3.822804 1.780032 0.000000 2.770831 5.622043 5.339555 7.788198 6.350059 6.211252 3.138756 2.876066 4.701611 2.783794 2.180637 2.181696 1.106399 5.482211 5.443652 5.273717 6.749352 7.320401 3.897683 3.835947 2.753784 2.482293 3.094703 3.089192 2.559591 0.000000 4.068162 5.701663 6.660035 8.211895 6.636640 7.048961 4.004579 3.489359 5.517501 3.520832 2.180728 2.188906 1.105796 6.404497 5.806219 6.315336 7.260252 7.287114 4.374405 4.342078 3.902147 2.565540 2.472578 2.535147 2.497157 1.784061 0.000000 3.149014 2.603145 4.024053 5.926516 3.939232 4.433986 2.914549 2.849577 2.195619 4.393565 4.276235 5.311003 5.351554 1.101271 2.657678 3.454455 4.724099 4.894448 2.153457 4.671537 4.943310 4.695139 4.498433 5.354839 6.334737 5.603213 6.306279 0.000000 3.921355 3.408468 3.146132 5.070979 3.656122 3.476849 3.549882 4.127849 2.203410 4.791902 5.631859 6.058996 6.406187 1.104294 2.857266 2.673193 3.970683 4.799998 3.746108 4.805279 5.130781 6.159229 5.954482 6.195674 6.937200 6.526640 7.449246 1.785774 0.000000 2.464062 3.933335 2.752786 6.064707 4.553962 4.049562 2.750888 3.103005 2.175272 4.121163 4.585149 5.306655 5.324401 1.100931 3.459238 2.754651 4.854838 5.835453 2.887666 4.531503 4.258162 4.926727 5.183402 5.697539 6.181625 5.225979 6.390757 1.804559 1.797846 0.000000 5.293274 5.109821 2.500770 2.494001 3.295749 1.025930 4.362584 5.822174 3.431950 4.222759 6.930190 5.657712 6.769937 4.375169 3.851622 2.079905 2.059336 4.538928 6.218889 3.536920 4.158914 7.812038 7.315948 5.918500 5.934857 6.806636 7.741957 5.321989 4.186691 4.713764 0.000000 6.547080 2.711801 6.095197 3.544248 2.127673 4.357677 5.216232 5.797541 4.230983 5.622055 6.654362 6.274461 7.215314 4.822244 2.767437 4.862349 3.192434 1.101961 5.591972 4.957389 6.512205 7.575247 6.247034 5.648120 6.993717 7.930734 7.898870 4.733926 4.667631 5.900671 5.171700 0.000000 6.985490 3.801122 6.029476 2.292428 2.101150 3.894128 5.528796 6.432517 4.654915 5.468834 7.186726 6.140995 7.373765 5.640910 3.376639 4.822178 2.495680 1.098743 6.516618 4.541814 6.243423 8.221471 6.869271 5.556959 6.606991 8.043462 8.027986 5.837062 5.506051 6.615424 4.489123 1.807312 0.000000 6.153872 2.686220 6.119577 3.598667 2.125140 4.392251 4.700249 5.284421 4.206065 4.701352 5.809562 5.032119 6.111655 5.232387 2.747960 4.876207 3.228458 1.101549 5.356364 3.983366 5.677936 6.829704 5.318231 4.254911 5.632053 6.931852 6.653346 5.170437 5.411799 6.204286 5.223871 1.786602 1.809351 0.000000 0.6734828 0.3328712 0.3053423 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9164 LenP2D= 30509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.40D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.676047496702 -875.241378267339 0.434669229363 -875.996534001954 -0.755155734614 -876.166283788973 -0.169749787019 -876.171948886150 -0.005665097177 -876.174036180037 -0.002087293887 -876.174191979345 -0.000155799308 -876.174208498799 -0.000016519454 -876.174212456844 -0.000003958045 -876.174177750707 0.000034706137 -876.174177083792 0.000000666915 -876.174178197517 -0.000001113726 -876.174178251329 -0.000000053812 -876.174178293341 -0.000000042012 -876.174178295333 -0.000000001992 -876.174178295710 -0.000000000377 -876.174178295750 -0.000000000040 -876.174178295763 -0.000000000014 -876.174178296 18 8.734079589709e+02 -4.968346492375e+03 1.758232912701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 983040000 MDV= 727989676 LenX= 727989676 LenY= 727944291 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85604816e-01 9.10221971e-01 3.74627503e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014856059 -0.061803560 0.014569855 0.010338654 0.034071930 0.000208546 0.011971860 -0.031840225 -0.011390796 -0.032872132 0.004124579 -0.003180376 -0.000768788 0.005740762 0.006038961 -0.002746452 -0.007299139 -0.003074888 -0.004205892 0.015468647 -0.003698871 0.014261300 0.031895704 -0.007132706 0.000956116 0.001433834 0.006306140 0.003936264 0.006196629 -0.015729122 0.008647716 0.006650946 -0.005341286 0.003002019 0.002532447 -0.003434510 0.003421380 -0.000978866 -0.002831764 -0.025049549 -0.003191385 0.018511968 -0.003801709 -0.035847024 -0.000307249 -0.002613527 0.021041141 0.010345426 0.021777234 -0.000951111 0.003804240 -0.009131098 0.008231167 -0.004729753 -0.011383845 -0.000663156 0.011921171 -0.007233902 0.002109527 -0.002148926 -0.000473528 -0.006367743 0.001584483 0.004689323 -0.003047568 0.006211657 -0.000695148 0.007715572 0.002030567 -0.001869327 0.006737723 0.001316413 0.001622693 -0.000488208 -0.006923856 0.001355240 -0.006447395 -0.000687850 0.005874411 0.003516497 -0.001427107 0.003826890 0.004382479 -0.000809040 -0.006839989 -0.000509969 0.000468442 0.007416661 -0.001823835 -0.005709431 -0.006220369 -0.005092819 -0.002301639 0.005349758 0.000346148 0.001235877 -0.003846447 -0.002830977 0.000825727 -0.003551874 0.006987250 -0.004520303 0.061803560 0.012013077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.197355612545 -876.197385141164 -0.000029528619 -876.197385046112 0.000000095052 -876.197385280133 -0.000000234020 -876.197385337587 -0.000000057454 -876.197385342703 -0.000000005116 -876.197385343159 -0.000000000456 -876.197385343171 -0.000000000012 -876.197385343191 -0.000000000020 -876.197385343 9 8.721799267759e+02 -4.929843368431e+03 1.739692097828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 983040000 MDV= 727989676 LenX= 727989676 LenY= 727944291 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.42180 -0.51960 0.25728 -0.07354 -0.00902 -0.04917 -0.31028 -0.04778 0.05874 0.30906 -0.31852 -0.00794 0.18878 0.07752 -0.40815 0.25221 0.07412 -0.09531 0.07172 -0.05097 -0.00944 0.01156 0.02702 -0.03838 -0.17141 0.00193 -0.00566 -0.01723 0.01671 -0.01340 -0.00276 -0.00795 0.00563 0.05418 0.00913 0.01279 0.00376 0.01051 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13273 0.85889 0.97507 0.98122 1.10572 0.96080 1.24254 0.35064 0.28770 0.39731 1.13253 0.85913 0.97528 0.86237 1.17338 1.13826 1.06222 0.38860 0.28160 0.34046 1.13254 0.85910 0.97826 0.85815 1.18808 1.05836 1.12374 0.39451 0.21068 0.38492 1.13254 0.85916 0.97688 0.85315 1.03060 1.29703 1.04819 0.27139 0.43442 0.32848 1.15924 0.83095 0.82824 0.71025 1.03241 0.97444 1.07191 0.18486 0.12006 0.27613 1.15918 0.83102 0.83130 0.72966 1.04417 0.98514 1.09529 0.21498 0.14429 0.34666 1.17445 0.81380 0.75230 0.51573 0.80976 0.81784 0.89292 -0.13081 0.04583 -0.07997 1.17443 0.81397 0.75897 0.60071 0.89457 0.70936 0.95348 0.03474 0.05118 0.15334 1.17431 0.81374 0.72143 0.62076 0.87501 0.83980 0.89300 0.06518 -0.04298 0.06944 1.17425 0.81414 0.72053 0.67757 0.90661 0.92225 0.84930 0.16102 0.18560 0.10569 1.17426 0.81420 0.72451 0.64036 0.88923 0.90490 0.88150 0.14820 0.17913 0.08249 1.17429 0.81424 0.72191 0.63649 0.85912 0.89175 0.90583 0.06525 0.18103 0.16453 1.17428 0.81427 0.72233 0.63980 0.88162 0.92883 0.85036 0.12000 0.19091 0.07687 1.17422 0.81424 0.72422 0.73827 0.94150 0.95362 0.82005 0.21951 0.21917 0.12216 1.17455 0.81388 0.78612 0.30290 0.79972 0.90324 0.76888 0.08483 0.06090 0.10887 1.17455 0.81383 0.79040 0.27924 0.80320 0.89170 0.77804 0.12010 0.07265 0.14536 1.17446 0.81443 0.79536 0.13377 0.84014 0.84793 0.81468 0.09465 0.17398 0.12744 1.17424 0.81437 0.73639 0.70358 0.94380 0.76825 0.98013 0.18881 0.07518 0.21016 0.51738 0.25511 0.51584 0.27612 0.50827 0.23936 0.51103 0.26673 0.50888 0.27842 0.51391 0.27862 0.51422 0.27686 0.51119 0.26357 0.51464 0.27772 0.50939 0.25141 0.50988 0.26836 0.50223 0.21247 0.47980 0.15424 0.50798 0.23557 0.50419 0.22554 0.50834 0.23847 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.292616 -0.213831 -0.188360 -0.231826 -0.188493 -0.381698 0.388131 -0.144759 -0.029699 -0.516962 -0.438787 -0.414444 -0.399274 -0.726946 0.196107 0.130938 0.183160 -0.594902 0.227513 0.208044 0.252369 0.222242 0.212700 0.207478 0.208921 0.225241 0.207636 0.239199 0.221759 0.285294 0.365962 0.256451 0.270266 0.253185 0.00000 9.08030913e-02 1.09270771e+00 -2.13462185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2308 2.7774 -0.5426 2.8393 -107.6679 -114.5916 -105.0894 5.3209 -7.2207 0.1093 1.4484 -5.4753 4.0269 5.3209 -7.2207 0.1093 29.7729 28.3281 -9.4318 -31.7459 13.6342 17.9776 7.5755 -13.9120 -26.5528 1.1816 -3318.3646 -1266.0515 -943.0967 43.0065 -183.1692 -18.1279 37.2107 -87.0315 37.3962 -659.8234 -719.5603 -356.8356 47.6531 -8.8589 16.8457 0 -876.1973853 6.725E-9 1.303E-5 1.0768675,-4.0707514,2.9938838,3.9559524,-5.3683777,0.0812493 C01 [X(C12H16N2O4)] 0.0908031 1.0927077 -0.2134622 @ 0.000006914 0.000020642 0.000012669 -0.000014241 -0.000018145 -0.000016413 0.000002962 -0.000004071 -0.000002502 0.000000815 0.000002548 -0.000006831 -0.000010422 -0.000021615 -0.000043921 0.000005408 -0.000008641 -0.000022414 -0.000038191 0.000003037 -0.000032322 0.000001192 -0.000036334 -0.000013017 0.000025080 0.000008419 0.000004590 0.000020627 0.000001440 0.000009891 -0.000002028 0.000006184 0.000010917 0.000000384 0.000010043 0.000011337 0.000009486 0.000007565 0.000004394 -0.000003694 -0.000025195 0.000009682 0.000013624 0.000015041 0.000051457 0.000010045 0.000003794 0.000003602 -0.000007152 -0.000003918 0.000007326 -0.000031369 -0.000005537 0.000013259 -0.000001197 0.000010796 0.000009136 -0.000001200 0.000000450 -0.000002111 0.000006599 0.000000947 0.000002615 -0.000003681 0.000008695 0.000011605 -0.000007278 0.000006484 0.000004674 0.000003410 0.000006068 0.000000007 0.000000741 0.000001773 0.000002829 0.000003151 0.000004040 0.000003073 0.000001534 0.000006569 0.000008133 -0.000005164 -0.000001782 0.000001719 -0.000006237 0.000001223 -0.000006268 -0.000002051 0.000006418 -0.000000694 0.000005433 -0.000002506 -0.000007199 0.000008806 -0.000004606 -0.000007097 0.000005153 -0.000006844 -0.000016361 0.000002541 0.000007015 -0.000005767 236.13939999999985 AuxInfo=1/0/N:14,18,13,12,11,10,8,16,15,17,9,7,6,5,3,2,4,1/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:34OO1O1O1NNCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s7;s7;s8;s10;s11s12;s9;s2s5s9;s3s6s9;s4s5s6;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000171784 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:14,18,13,12,11,10,8,16,15,17,9,7,6,5,3,2,4,1/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:34OO1O1O1NNCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s7;s7;s8;s10;s11s12;s9;s2s5s9;s3s6s9;s4s5s6;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18188.inp" -scrdir="/scratch/" chk=000171784-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000171784 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000202 0.000058 0.060202 0.022512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.833752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.7739816633 212 496 212 67 67 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 34 34 34 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 0 236.13939999999985 AuxInfo=1/0/N:14,18,13,12,11,10,8,16,15,17,9,7,6,5,3,2,4,1/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:34OO1O1O1NNCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s7;s7;s8;s10;s11s12;s9;s2s5s9;s3s6s9;s4s5s6;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141055 0.000000 3.335869 4.869869 0.000000 6.562279 4.665589 4.626600 0.000000 4.951700 2.312327 4.148227 2.353898 0.000000 4.604487 4.086069 2.307560 2.322165 2.385752 0.000000 1.504831 2.991010 3.055935 5.235935 3.549632 3.539322 0.000000 1.523866 3.177686 4.334975 6.521342 4.545355 4.956577 1.501995 0.000000 2.592078 2.444214 2.460887 4.241416 2.554194 2.506018 1.572372 2.654217 0.000000 2.551816 3.839795 3.442572 5.006576 3.776773 3.565833 1.535854 2.631900 2.628664 0.000000 2.579297 4.104532 5.574209 7.460818 5.520006 6.093391 2.633755 1.517084 4.011714 3.063967 0.000000 3.318588 4.406589 4.972751 6.079383 4.734245 4.992457 2.584217 2.929585 3.907185 1.549752 2.535338 0.000000 3.002736 4.941592 5.576413 7.400418 5.810516 6.069365 2.936384 2.546360 4.478586 2.563917 1.545786 1.544143 0.000000 2.877483 2.967266 2.963582 5.318266 3.626954 3.566266 2.594701 3.042789 1.557146 3.976790 4.554984 5.149895 5.364283 0.000000 3.799745 1.260920 3.779165 3.656544 1.413381 2.826791 2.494483 3.265466 1.543208 3.204427 4.372108 4.147080 4.920005 2.514050 0.000000 3.324122 3.767766 1.255634 3.653377 2.896035 1.407159 2.516319 3.890397 1.536295 2.945916 5.149975 4.469080 5.256063 2.486533 2.598948 0.000000 5.347746 3.631221 3.640867 1.257384 1.416195 1.405685 4.035880 5.312887 2.984595 3.998371 6.335112 5.176477 6.382772 4.105506 2.506464 2.533826 0.000000 6.175173 2.725928 5.631134 2.813869 1.484193 3.746042 4.741495 5.499433 3.902443 4.879365 6.272307 5.517382 6.615372 4.825431 2.475024 4.379962 2.485701 0.000000 2.194327 2.896902 4.734439 6.792845 4.653205 5.300352 2.237460 1.096407 2.817835 3.580944 2.226387 3.938958 3.537871 2.709127 3.258750 4.232097 5.566921 5.505472 0.000000 3.462642 3.688772 3.461572 4.001918 3.034463 2.889550 2.181740 3.437301 2.654944 1.107874 3.955593 2.179147 3.500638 4.184499 2.870345 2.717433 3.106243 4.095129 4.233462 0.000000 2.630067 4.801503 3.112122 5.411902 4.533402 3.724502 2.140480 3.248609 3.143322 1.106889 3.679165 2.190285 2.955119 4.357172 4.037723 3.019159 4.461830 5.751755 4.230568 1.775994 0.000000 2.951551 4.938825 6.213267 8.482937 6.508488 6.995195 3.462223 2.149433 4.795785 4.020194 1.107210 3.501845 2.197000 5.063343 5.280470 5.934868 7.324482 7.274427 2.570472 4.982830 4.466412 0.000000 3.492211 3.801577 6.245303 7.479968 5.420428 6.412862 3.194379 2.133017 4.361434 3.569390 1.109325 2.854008 2.188176 4.940841 4.331114 5.629814 6.413864 5.921018 2.515912 4.247293 4.387922 1.781193 0.000000 3.968444 3.946312 5.544980 5.882777 4.392515 5.163824 2.981139 3.190323 4.074413 2.186735 2.739265 1.109074 2.171403 5.339459 3.893396 4.818768 5.047057 4.905367 4.017947 2.422794 3.087077 3.785480 2.606316 0.000000 4.158865 5.378843 5.448105 6.379745 5.385405 5.418949 3.508786 3.986088 4.756100 2.177234 3.501165 1.106131 2.192753 6.076296 5.011012 5.047902 5.625739 6.131430 5.022928 2.574974 2.426119 4.358418 3.822804 1.780032 0.000000 2.770830 5.622043 5.339554 7.788197 6.350059 6.211251 3.138756 2.876066 4.701610 2.783793 2.180637 2.181696 1.106399 5.482211 5.443652 5.273717 6.749352 7.320401 3.897683 3.835947 2.753785 2.482293 3.094703 3.089192 2.559591 0.000000 4.068161 5.701663 6.660035 8.211894 6.636639 7.048961 4.004579 3.489359 5.517501 3.520831 2.180729 2.188905 1.105795 6.404497 5.806219 6.315336 7.260252 7.287113 4.374405 4.342077 3.902147 2.565541 2.472578 2.535146 2.497157 1.784062 0.000000 3.149014 2.603145 4.024052 5.926516 3.939231 4.433985 2.914549 2.849577 2.195619 4.393565 4.276235 5.311003 5.351554 1.101271 2.657679 3.454454 4.724098 4.894448 2.153457 4.671537 4.943310 4.695140 4.498433 5.354839 6.334737 5.603212 6.306279 0.000000 3.921355 3.408467 3.146133 5.070979 3.656121 3.476848 3.549881 4.127849 2.203410 4.791902 5.631859 6.058996 6.406187 1.104294 2.857265 2.673193 3.970683 4.799998 3.746108 4.805279 5.130781 6.159228 5.954481 6.195674 6.937200 6.526640 7.449245 1.785773 0.000000 2.464063 3.933335 2.752786 6.064707 4.553962 4.049561 2.750888 3.103005 2.175273 4.121163 4.585150 5.306655 5.324402 1.100931 3.459238 2.754651 4.854838 5.835453 2.887666 4.531504 4.258162 4.926727 5.183401 5.697539 6.181624 5.225979 6.390758 1.804559 1.797846 0.000000 5.293275 5.109821 2.500771 2.494001 3.295750 1.025931 4.362585 5.822175 3.431951 4.222759 6.930191 5.657712 6.769938 4.375169 3.851622 2.079905 2.059336 4.538928 6.218888 3.536920 4.158913 7.812038 7.315948 5.918500 5.934856 6.806636 7.741956 5.321989 4.186692 4.713765 0.000000 6.547080 2.711801 6.095197 3.544247 2.127672 4.357676 5.216232 5.797541 4.230983 5.622055 6.654362 6.274461 7.215315 4.822244 2.767436 4.862349 3.192433 1.101961 5.591972 4.957390 6.512205 7.575247 6.247034 5.648119 6.993717 7.930733 7.898870 4.733926 4.667631 5.900670 5.171699 0.000000 6.985490 3.801122 6.029476 2.292427 2.101149 3.894127 5.528795 6.432517 4.654914 5.468834 7.186726 6.140996 7.373766 5.640909 3.376639 4.822178 2.495679 1.098743 6.516618 4.541814 6.243423 8.221471 6.869271 5.556958 6.606990 8.043462 8.027985 5.837062 5.506050 6.615423 4.489123 1.807311 0.000000 6.153872 2.686219 6.119577 3.598667 2.125140 4.392251 4.700249 5.284421 4.206065 4.701353 5.809562 5.032120 6.111655 5.232387 2.747960 4.876207 3.228458 1.101549 5.356363 3.983366 5.677936 6.829704 5.318231 4.254911 5.632052 6.931852 6.653346 5.170437 5.411798 6.204286 5.223871 1.786602 1.809352 0.000000 C12H16N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:14,18,13,12,11,10,8,16,15,17,9,7,6,5,3,2,4,1/CRV:8.3,9.3,10.3,15.1,16.1,17.1/rA:34OO1O1O1NNCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s7;s7;s8;s10;s11s12;s9;s2s5s9;s3s6s9;s4s5s6;s5;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6734828 0.3328712 0.3053423 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= 9870 NPrTT= 50512 LenC2= 9164 LenP2D= 30509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.40D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.692950367525 -875.078979264137 0.613971103388 -875.820046301431 -0.741067037295 -876.192271109879 -0.372224808448 -876.192712027439 -0.000440917559 -876.196849018115 -0.004136990676 -876.197141918196 -0.000292900082 -876.197237299535 -0.000095381339 -876.197255428904 -0.000018129369 -876.197259200812 -0.000003771907 -876.197408560128 -0.000149359316 -876.197409001996 -0.000000441869 -876.197408887381 0.000000114616 -876.197409121254 -0.000000233874 -876.197409157262 -0.000000036008 -876.197409158118 -0.000000000856 -876.197409158267 -0.000000000149 -876.197409158310 -0.000000000043 -876.197409158303 0.000000000007 -876.197409158 19 8.721798286184e+02 -4.929843023523e+03 1.739691804083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736070. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 2.48D+02 4.72D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 1.26D+02 1.80D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 3.50D-01 5.18D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 3.21D-04 1.52D-03. 67 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 5.66D-08 1.63D-05. 11 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 3.80D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 1.06D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 488 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.925 -5.069 141.345 -16.981 -4.829 129.473 296.968 -28.971 277.478 -61.236 -28.059 233.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2764S 2017-09-24T15:13:48.000+02:00 -18.77953 -18.77623 -18.77394 -18.77330 -14.08568 -14.07560 -10.07375 -10.04221 -10.04176 -9.97787 -9.96658 -9.95608 -9.94535 -9.91237 -9.90602 -9.90483 -9.90426 -9.89858 -1.01756 -0.98872 -0.98705 -0.96751 -0.90226 -0.87186 -0.76720 -0.74239 -0.69055 -0.68027 -0.64661 -0.64065 -0.61810 -0.59368 -0.56671 -0.55897 -0.52818 -0.51318 -0.47906 -0.47745 -0.45471 -0.44203 -0.41908 -0.41590 -0.41061 -0.40788 -0.40323 -0.39847 -0.39318 -0.38692 -0.37434 -0.37140 -0.36937 -0.35680 -0.34696 -0.34001 -0.33864 -0.33010 -0.32623 -0.30379 -0.28728 -0.28533 -0.26997 -0.26893 -0.26375 -0.25999 -0.24899 -0.22700 -0.21957 -0.10057 -0.06701 -0.01169 0.03686 0.04177 0.04384 0.06247 0.07321 0.08424 0.09148 0.09593 0.10187 0.10661 0.11137 0.11897 0.12391 0.13332 0.13598 0.14147 0.14914 0.15053 0.16007 0.16210 0.16324 0.16676 0.17773 0.18549 0.18907 0.19645 0.19821 0.20064 0.21051 0.21563 0.23000 0.23357 0.24065 0.24831 0.25398 0.26918 0.27251 0.28493 0.29108 0.29444 0.29906 0.31121 0.32135 0.32439 0.33629 0.34318 0.35399 0.36153 0.36922 0.38140 0.38765 0.39232 0.40105 0.41362 0.42434 0.42685 0.44094 0.45040 0.45953 0.46191 0.47667 0.48187 0.49550 0.49798 0.51023 0.52040 0.53275 0.55406 0.55495 0.57448 0.58539 0.59370 0.60436 0.64061 0.64754 0.70255 0.71608 0.73669 0.76063 0.77057 0.78018 0.78321 0.81117 0.82755 0.83773 0.84327 0.86090 0.86959 0.88178 0.90305 0.90506 0.91150 0.92523 0.94666 0.97459 0.98808 0.99134 1.00649 1.01957 1.04557 1.06033 1.07498 1.09941 1.11841 1.12742 1.12989 1.13865 1.15075 1.16651 1.17911 1.20703 1.21711 1.25100 1.28462 1.33711 1.38110 1.39938 1.40825 1.42903 1.48387 1.63167 1.70822 1.72654 1.77847 22.31077 22.37549 22.48574 22.50647 22.53698 22.57841 22.60485 22.61871 22.64452 22.67083 22.67744 22.69118 31.44783 31.47480 41.50632 41.53283 41.54555 41.57626 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.292655 -0.213935 -0.188350 -0.231748 -0.188618 -0.381543 0.388378 -0.144836 -0.030005 -0.516975 -0.438916 -0.414305 -0.399282 -0.726854 0.196574 0.130896 0.182881 -0.595036 0.227563 0.208053 0.252356 0.222248 0.212713 0.207432 0.208912 0.225241 0.207644 0.239190 0.221760 0.285242 0.365981 0.256492 0.270302 0.253200 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 O O O O N N C C C C C C C C C C C C -0.292655 -0.213935 -0.188350 -0.231748 -0.188618 -0.015562 0.388378 0.082726 -0.030005 -0.056565 -0.003954 0.002039 0.033603 0.019338 0.196574 0.130896 0.182881 0.184958 0.00000 -6.29513304e-02 -1.11461064e+00 3.64156852e-02 1.71925040e+02 -5.06893812e+00 1.41344511e+02 -1.69814310e+01 -4.82931840e+00 1.29473049e+02 -0.0008 -0.0007 -0.0004 2.0175 5.6427 16.1449 23.2645 45.7554 65.8899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2453 45.3551 65.8086 92.1203 119.4562 122.4121 149.4258 165.5625 190.5293 214.2768 248.2092 260.4984 282.0383 282.7910 309.6658 331.2349 361.8061 374.2381 383.4112 394.4871 430.9680 437.9782 454.3430 523.1976 565.9661 613.3713 631.9373 671.1587 687.4240 707.5851 711.6796 734.0142 777.6163 792.8555 819.4778 824.9614 839.0192 873.4992 912.9093 925.4592 938.7841 958.0715 1010.9939 1033.1904 1041.1548 1071.0787 1087.9814 1099.5136 1130.7726 1131.6375 1150.8828 1155.9141 1172.9949 1177.5931 1191.0815 1248.7900 1250.7367 1273.7961 1295.5105 1314.6375 1337.8372 1347.6287 1348.2465 1358.5593 1363.2347 1377.3894 1385.5848 1414.4924 1433.3678 1450.9363 1456.9589 1463.0981 1468.0298 1474.3497 1475.2610 1482.0253 1485.5548 1582.2351 1646.0428 1655.7068 2974.0552 2977.5511 2984.1803 2999.0476 3006.0546 3019.7739 3032.5748 3035.6541 3049.1388 3063.3346 3103.0707 3111.9623 3117.1709 3134.7001 3150.4919 3512.1917 7.3973 3.9082 3.7883 3.9012 1.0805 4.1913 4.7696 4.7295 1.8209 1.6536 3.4600 3.8174 3.0230 2.7464 2.0824 3.7972 4.1436 7.2471 4.9415 7.6772 2.9649 8.7964 2.8592 6.7678 4.0482 5.0504 3.8299 2.8773 4.5757 6.1550 9.0421 3.8313 1.8281 2.2745 1.9229 3.5253 2.8688 2.0005 2.7113 2.1033 2.3660 2.0567 2.2729 1.9496 1.6672 2.1423 2.7913 1.7552 1.3600 1.9392 2.9859 2.2526 1.5603 1.4355 3.1480 3.9302 1.2826 1.2711 1.4951 4.3412 1.4572 1.4631 1.5640 4.8142 1.5922 1.5248 1.3625 2.2630 1.2737 1.0921 1.1033 1.1274 1.0922 1.0568 1.0759 1.0944 1.0553 10.4994 6.2837 8.0648 1.0623 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