Gaussian 09 GINC-KIMIK2023 CBGUSER 000004549 EM64L-G09RevD.01 14-Apr-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 284.1821999999998 0 1 AuxInfo=1/0/N:21,19,20,7,14,15,9,18,13,8,16,10,17,12,11,22,5,6,1,2,3,4/E:(2,3)(5,6)(21,22)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:38OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s5;s11;s11;s10;s10;s12;s6s16;s13s17;s14;s15;s19s20;s1s2s12;s7;s7;s8;s8;s9;s9;s5;s13;s14;s15;s16;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7823.inp" -scrdir="/scratch/" chk=000004549.chk nprocshared=4 mem=7GB #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 000004549 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 14 14 12 12 12 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 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 38 22 6 6 8 11 29 17 8 9 23 24 25 26 10 27 28 14 15 12 13 16 22 18 30 19 31 20 32 17 33 18 34 21 35 21 36 37 1.36 0.981 1.2335 1.2542 1.2542 1.443 1.3861 1.0132 1.4199 1.5264 1.5325 1.0982 1.0983 1.0967 1.0967 1.5079 1.0975 1.0976 1.3868 1.3868 1.4089 1.4079 1.3949 1.4576 1.395 1.0867 1.395 1.0862 1.3948 1.0863 1.3948 1.0875 1.3948 1.0871 1.3948 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 8 8 11 3 3 4 8 8 8 9 9 23 5 5 5 7 7 25 7 7 7 10 10 27 9 9 14 5 5 12 11 11 16 11 11 18 10 10 19 10 10 20 12 12 17 6 6 16 13 13 17 14 14 21 15 15 21 19 19 20 1 1 2 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 29 29 4 17 17 9 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 14 15 15 12 13 13 16 22 22 18 30 30 19 31 31 20 32 32 17 33 33 16 18 18 17 34 34 21 35 35 21 36 36 20 37 37 2 12 12 111.8592 123.7331 118.0703 118.1932 122.5342 118.7357 118.7301 112.573 109.3328 109.2728 109.7077 109.7411 105.9989 110.7272 110.1063 110.1378 108.7554 108.7033 108.3545 111.6097 110.0283 110.0272 109.6425 109.5885 105.7776 119.4184 119.4184 121.1632 121.8239 120.0513 118.1248 120.9242 120.3874 118.6884 120.9422 121.755 117.3028 119.4184 121.1307 119.4508 119.4224 121.1286 119.4489 120.007 119.7571 120.2287 120.0245 119.982 119.9935 120.0083 117.9696 122.0222 119.9947 120.0016 120.0037 119.997 120.0134 119.9896 120.0044 119.9984 119.9972 122.3496 112.3497 125.3007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 11 11 11 29 29 29 8 8 29 29 3 3 4 4 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 27 27 28 28 9 9 15 15 9 9 14 14 5 5 13 13 5 5 12 12 11 11 22 22 11 11 16 16 11 11 30 30 10 10 31 31 10 10 32 32 12 12 33 33 6 6 16 16 14 14 35 35 15 15 36 36 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 8 8 8 8 8 8 11 11 11 11 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 2 12 7 25 26 7 25 26 12 13 12 13 16 18 16 18 5 25 26 5 25 26 5 25 26 10 27 28 10 27 28 10 27 28 14 15 14 15 14 15 19 31 19 31 20 32 20 32 16 22 16 22 18 30 18 30 17 33 17 33 1 2 1 2 17 34 17 34 21 35 21 35 21 36 21 36 6 18 6 18 13 34 13 34 20 37 20 37 19 37 19 37 -0.0454 -179.9843 179.7576 -59.9365 59.4963 0.4378 120.7436 -119.8235 -179.989 0.0072 -0.6699 179.3263 179.9999 0.0 -0.0434 179.9567 179.7913 58.6831 -59.0952 57.5919 -63.5163 178.7054 -58.0093 -179.1175 63.1042 179.4528 -58.5934 57.5683 -58.5598 63.3941 179.5558 57.5181 179.472 -64.3663 -90.0169 89.9984 147.8071 -32.1776 32.1203 -147.8644 -179.9751 0.1318 0.0093 -179.8837 179.9853 -0.1264 0.0009 179.8891 179.9934 -0.0443 -0.0029 179.9594 -179.9837 0.018 0.0126 -179.9857 -0.0105 179.0205 -179.9734 -0.9424 149.9748 -29.962 -30.0621 150.0011 -0.009 179.9932 179.9894 -0.0085 -0.0148 -179.9686 179.8801 -0.0738 -0.0056 179.9667 -179.8957 0.0765 -179.9856 0.0143 0.9881 -179.012 179.9952 -0.007 -0.0047 179.9931 0.0102 -179.9753 179.964 -0.0215 0.0001 179.9856 -179.9722 0.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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= 13530 NPrTT= 69888 LenC2= 10626 LenP2D= 33556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.36D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00188 0.00353 0.00801 0.00953 0.01441 0.01525 0.01603 0.01792 0.01870 0.01937 0.02009 0.02070 0.02113 0.02141 0.02155 0.02156 0.02157 0.02158 0.02165 0.02170 0.02178 0.02205 0.02230 0.02241 0.02383 0.03706 0.04091 0.04278 0.04841 0.04861 0.05476 0.05616 0.06210 0.08251 0.09134 0.09291 0.10491 0.12122 0.12752 0.12897 0.14990 0.15895 0.15995 0.16000 0.16000 0.16000 0.16002 0.16014 0.16023 0.16981 0.21804 0.21927 0.21995 0.22000 0.22055 0.22110 0.22333 0.23008 0.23637 0.24694 0.24741 0.24976 0.24996 0.25003 0.25037 0.25298 0.28155 0.29716 0.29914 0.31764 0.33867 0.33885 0.33950 0.33957 0.34078 0.34104 0.35010 0.35119 0.35159 0.35218 0.35245 0.35273 0.35276 0.35294 0.36372 0.39291 0.40930 0.41751 0.42322 0.42939 0.44062 0.44586 0.45661 0.46229 0.46290 0.46447 0.46605 0.46739 0.47626 0.48643 0.50658 0.53017 0.64316 0.69499 0.78880 0.81907 0.88109 RFO step: Lambda=-1.30400922D-07. 1 2 3 0.00508760 0.00001162 0.00000000 0.00000603 0.00000014 0.00000014 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 R39 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 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 2.63468 1.87912 2.40250 2.45131 2.44785 2.77885 2.58564 1.95529 2.77105 2.91136 2.93344 2.09300 2.09254 2.09885 2.09863 2.87741 2.09387 2.09363 2.68076 2.68114 2.75033 2.71859 2.66947 2.77879 2.63328 2.06445 2.67089 2.07402 2.67029 2.07415 2.65317 2.06439 2.68658 2.06636 2.67222 2.07098 2.67259 2.07095 2.07053 1.90147 2.17714 2.08732 2.01870 2.15882 2.05791 2.06645 1.95242 1.91329 1.91524 1.90731 1.90860 1.86489 1.92648 1.92049 1.92176 1.91253 1.91349 1.86822 1.95703 1.89820 1.90102 1.91929 1.91985 1.86604 2.10911 2.10573 2.06786 2.11187 2.11433 2.05699 2.09482 2.09310 2.09526 2.11740 2.08377 2.08202 2.10947 2.08468 2.08901 2.10986 2.08445 2.08885 2.09644 2.09483 2.09192 2.08741 2.08427 2.11150 2.08922 2.11973 2.07423 2.09642 2.09256 2.09419 2.09613 2.09280 2.09425 2.08661 2.09823 2.09833 2.10070 1.98938 2.19311 0.00008 3.14124 -3.13552 -1.02256 1.03266 -0.00116 2.11180 -2.11616 3.13383 -0.00709 -0.00079 3.14148 -3.14149 -0.00012 -0.00002 3.14135 3.11950 1.00180 -1.04378 1.00091 -1.11680 3.12081 -1.04210 3.12338 1.07780 -3.13736 -1.01100 1.01680 -1.01531 1.11105 3.13885 1.02042 -3.13640 -1.10860 -1.58729 1.52058 2.58164 -0.59368 0.53095 -2.64437 3.10632 -0.04199 -0.00226 3.13261 -3.10657 0.04233 0.00208 -3.13220 -3.14105 -0.00068 -0.00011 3.14026 3.14125 -0.00098 0.00031 3.14127 -0.00006 3.14113 -3.14043 0.00076 -3.13981 0.00133 0.00057 -3.14148 -0.00033 3.14115 -3.14129 0.00019 0.00051 3.13721 -3.13435 0.00235 -0.00014 -3.13680 3.13412 -0.00254 3.14142 0.00005 0.00022 -3.14114 -3.14122 0.00048 0.00014 -3.14134 0.00147 3.13800 -3.13523 0.00131 -0.00165 -3.13818 3.13501 -0.00153 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00020 -0.00021 0.00005 -0.00005 -0.00001 -0.00012 0.00010 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00006 0.00002 0.00004 0.00001 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00009 0.00007 0.00014 -0.00321 -0.00308 -0.00305 -0.00223 -0.00209 -0.00207 0.00155 0.00143 0.00060 0.00048 -0.00095 -0.00097 -0.00096 -0.00097 0.00373 0.00354 0.00349 0.00351 0.00331 0.00327 0.00350 0.00331 0.00326 0.00043 0.00064 0.00063 0.00070 0.00091 0.00089 0.00068 0.00089 0.00087 0.00297 0.00307 0.00267 0.00277 0.00269 0.00279 0.00009 0.00013 -0.00001 0.00003 -0.00008 -0.00004 0.00001 0.00006 -0.00016 0.00003 -0.00004 0.00015 0.00024 0.00058 0.00012 0.00046 -0.00008 -0.00003 -0.00028 -0.00022 -0.00064 -0.00057 -0.00045 -0.00037 -0.00007 0.00003 -0.00041 -0.00031 0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00001 -0.00005 -0.00003 0.00012 0.00014 0.00007 0.00008 -0.00004 -0.00015 -0.00006 -0.00016 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 2.63488 1.87913 2.40246 2.45128 2.44783 2.77888 2.58565 1.95525 2.77095 2.91133 2.93347 2.09299 2.09257 2.09886 2.09861 2.87740 2.09388 2.09363 2.68076 2.68112 2.75029 2.71857 2.66948 2.77871 2.63328 2.06445 2.67088 2.07402 2.67031 2.07414 2.65316 2.06440 2.68662 2.06636 2.67223 2.07098 2.67257 2.07095 2.07053 1.90133 2.17715 2.08726 2.01876 2.15881 2.05792 2.06645 1.95242 1.91346 1.91511 1.90739 1.90849 1.86488 1.92645 1.92063 1.92159 1.91257 1.91346 1.86825 1.95704 1.89840 1.90081 1.91934 1.91980 1.86603 2.10899 2.10584 2.06789 2.11184 2.11433 2.05701 2.09480 2.09311 2.09528 2.11739 2.08378 2.08202 2.10947 2.08470 2.08899 2.10984 2.08448 2.08884 2.09648 2.09477 2.09194 2.08745 2.08428 2.11146 2.08924 2.11971 2.07423 2.09641 2.09257 2.09419 2.09614 2.09279 2.09425 2.08661 2.09823 2.09833 2.10068 1.98930 2.19320 0.00015 3.14138 -3.13874 -1.02564 1.02961 -0.00339 2.10971 -2.11823 3.13538 -0.00566 -0.00019 -3.14122 3.14074 -0.00109 -0.00098 3.14037 3.12323 1.00534 -1.04029 1.00441 -1.11348 3.12408 -1.03861 3.12669 1.08106 -3.13693 -1.01035 1.01743 -1.01461 1.11196 3.13974 1.02110 -3.13551 -1.10773 -1.58431 1.52365 2.58431 -0.59091 0.53364 -2.64158 3.10641 -0.04186 -0.00227 3.13265 -3.10666 0.04229 0.00209 -3.13215 -3.14121 -0.00064 -0.00016 3.14041 3.14149 -0.00040 0.00043 -3.14145 -0.00015 3.14110 -3.14071 0.00053 -3.14045 0.00077 0.00012 3.14133 -0.00040 3.14118 3.14148 -0.00012 0.00052 3.13721 -3.13438 0.00231 -0.00015 -3.13679 3.13407 -0.00257 3.14154 0.00019 0.00029 -3.14106 -3.14127 0.00034 0.00009 -3.14149 0.00146 3.13800 -3.13523 0.00131 -0.00164 -3.13818 3.13499 -0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.017455 0.005088 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.960273e-07 Optimization completed on the basis of negligible forces. -- 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 R39 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 38 22 6 6 8 11 29 17 8 9 23 24 25 26 10 27 28 14 15 12 13 16 22 18 30 19 31 20 32 17 33 18 34 21 35 21 36 37 1.3942 0.9944 1.2714 1.2972 1.2953 1.4705 1.3683 1.0347 1.4664 1.5406 1.5523 1.1076 1.1073 1.1107 1.1105 1.5227 1.108 1.1079 1.4186 1.4188 1.4554 1.4386 1.4126 1.4705 1.3935 1.0925 1.4134 1.0975 1.4131 1.0976 1.404 1.0924 1.4217 1.0935 1.4141 1.0959 1.4143 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 8 8 11 3 3 4 8 8 8 9 9 23 5 5 5 7 7 25 7 7 7 10 10 27 9 9 14 5 5 12 11 11 16 11 11 18 10 10 19 10 10 20 12 12 17 6 6 16 13 13 17 14 14 21 15 15 21 19 19 20 1 1 2 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 29 29 4 17 17 9 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 14 15 15 12 13 13 16 22 22 18 30 30 19 31 31 20 32 32 17 33 33 16 18 18 17 34 34 21 35 35 21 36 36 20 37 37 2 12 12 108.9464 124.7412 119.5946 115.663 123.6915 117.9097 118.3988 111.8655 109.6236 109.7353 109.2806 109.3547 106.8501 110.3791 110.0359 110.1085 109.5797 109.6348 107.0412 112.1293 108.7587 108.9202 109.9672 109.9993 106.9163 120.843 120.6497 118.4799 121.001 121.1422 117.8567 120.0242 119.926 120.0498 121.3179 119.3914 119.2907 120.8639 119.4436 119.6914 120.8864 119.4301 119.6822 120.1173 120.0247 119.858 119.5998 119.4198 120.9803 119.7036 121.4516 118.8448 120.1162 119.8949 119.9882 120.0994 119.9083 119.9917 119.5541 120.2198 120.2255 120.3612 113.9829 125.6559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 11 11 11 29 29 29 8 8 29 29 3 3 4 4 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 27 27 28 28 9 9 15 15 9 9 14 14 5 5 13 13 5 5 12 12 11 11 22 22 11 11 16 16 11 11 30 30 10 10 31 31 10 10 32 32 12 12 33 33 6 6 16 16 14 14 35 35 15 15 36 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 22 22 8 8 8 8 8 8 11 11 11 11 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 2 12 7 25 26 7 25 26 12 13 12 13 16 18 16 18 5 25 26 5 25 26 5 25 26 10 27 28 10 27 28 10 27 28 14 15 14 15 14 15 19 31 19 31 20 32 20 32 16 22 16 22 18 30 18 30 17 33 17 33 1 2 1 2 17 34 17 34 21 35 21 35 21 36 21 36 6 18 6 18 13 34 13 34 20 37 20 37 19 37 19 0.0045 179.98 -179.6523 -58.5884 59.1673 -0.0667 120.9972 -121.2471 179.555 -0.4062 -0.0452 -180.0064 180.0059 -0.0069 -0.0013 179.9859 178.7343 57.399 -59.804 57.3476 -63.9877 178.8093 -59.7082 178.9565 61.7535 -179.7575 -57.9258 58.2585 -58.173 63.6587 179.8431 58.4659 -179.7024 -63.518 -90.9449 87.1228 147.9169 -34.0154 30.4211 -151.5112 177.9792 -2.4058 -0.1295 179.4855 -177.9936 2.4254 0.1189 -179.462 -179.9689 -0.0388 -0.0065 179.9237 179.9802 -0.0559 0.0178 -180.0183 -0.0036 179.9735 -179.9336 0.0435 -179.8977 0.0763 0.0325 180.0065 -0.0188 179.9746 180.0173 0.0107 0.0292 179.7488 -179.5848 0.1347 -0.008 -179.7253 179.5719 -0.1453 179.9899 0.0029 0.0128 -179.9743 -179.9788 0.0276 0.0083 -179.9853 0.084 179.7943 -179.6353 0.075 -0.0945 -179.8047 179.6226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 284.1821999999998 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0.000000 2.402653 2.440928 4.809648 4.189563 2.457989 3.779399 4.907943 3.842978 6.312657 7.453048 1.455411 0.000000 4.879993 4.378873 4.166524 4.807406 2.444942 3.769775 4.461175 2.950365 5.426605 6.853426 1.438616 2.478814 0.000000 9.369247 7.119324 11.792662 12.116533 5.788848 11.298999 3.412406 4.769316 2.558469 1.418598 7.092315 8.159576 7.657425 0.000000 9.266226 7.020008 11.746402 12.045978 5.730982 11.240144 3.375533 4.738712 2.556194 1.418800 7.033985 8.082885 7.619293 2.438223 0.000000 2.745020 3.688995 3.641365 2.777131 3.736280 2.480987 6.208809 4.999555 7.539332 8.759515 2.484185 1.412624 2.834870 9.477433 9.403025 0.000000 4.148834 4.876854 2.369310 2.373811 4.213976 1.466376 6.596021 5.193810 7.744925 9.099491 2.845713 2.440709 2.434386 9.859346 9.800514 1.403997 0.000000 5.043622 5.161901 2.773421 3.658791 3.717092 2.493888 5.850543 4.343823 6.805890 8.243796 2.468883 2.844613 1.393473 9.036342 8.995098 2.459119 1.421679 0.000000 10.327191 8.036590 13.138713 13.367128 7.006946 12.598101 4.640118 6.081617 3.860406 2.463166 8.343160 9.325352 8.995367 1.413374 2.820419 10.680110 11.146968 10.379240 0.000000 10.233603 7.948570 13.096927 13.302927 6.959031 12.545066 4.612965 6.057480 3.858807 2.463338 8.293414 9.258095 8.962696 2.820842 1.413055 10.613886 11.094704 10.343099 2.443903 0.000000 10.732865 8.419661 13.747331 13.924095 7.524868 13.179106 5.137879 6.635122 4.372853 2.850643 8.884184 9.829074 9.584194 2.450080 2.449762 11.206079 11.717721 10.977116 1.414080 1.414272 0.000000 1.394212 1.271350 6.119111 5.101689 2.895514 4.978080 5.022279 4.361086 6.549168 7.451557 2.532955 1.470472 3.830181 8.073816 7.979553 2.497628 3.785336 4.315082 9.090404 9.006581 9.522100 0.000000 6.196663 4.026675 8.923808 8.992007 2.704758 8.276808 1.107570 2.178612 2.184438 2.781236 4.019604 4.960452 4.857555 3.809699 3.138225 6.301455 6.821599 6.207276 4.827252 4.315814 5.039945 4.876713 0.000000 6.238876 4.069607 8.938919 9.017934 2.724990 8.297510 1.107324 2.179866 2.185216 2.784600 4.040013 4.990811 4.866902 3.194923 3.769784 6.329860 6.842261 6.219158 4.359432 4.797692 5.045455 4.916288 1.778734 0.000000 6.234032 4.652974 6.976177 7.568121 2.124875 6.605363 2.180354 1.110665 2.784030 4.201988 2.837421 4.205108 2.927109 5.264076 4.816682 5.218176 5.232965 4.252649 6.560166 6.205913 6.964591 4.882951 2.538920 3.097031 0.000000 6.243815 4.659233 6.983093 7.577335 2.125700 6.613406 2.180978 1.110548 2.804168 4.218297 2.842084 4.212597 2.930233 4.848907 5.262972 5.226665 5.240477 4.257713 6.233095 6.560974 6.977917 4.891015 3.096619 2.526286 1.786012 0.000000 8.264511 6.276889 9.447571 10.093085 4.129517 9.127520 2.177988 2.777452 1.108028 2.167598 5.208931 6.516500 5.396413 3.409626 2.711858 7.663268 7.750583 6.730214 4.593529 4.100976 4.873033 6.883738 2.528434 3.092389 2.537735 3.125286 0.000000 8.300378 6.308086 9.466860 10.121244 4.147054 9.151349 2.180000 2.782597 1.107901 2.167913 5.229391 6.544262 5.409707 2.700255 3.420139 7.691496 7.773776 6.746125 4.094195 4.601903 4.874373 6.915974 3.093317 2.530826 3.100290 2.565397 1.780326 0.000000 3.821094 1.842347 7.046085 6.756194 1.034694 6.201181 2.576188 2.176194 4.111377 5.025640 2.041810 2.585231 3.352318 5.712790 5.636818 3.989014 4.755009 4.509309 6.803270 6.739435 7.261927 2.447063 2.539664 2.572883 2.905920 2.907859 4.518835 4.541297 0.000000 5.867402 5.068146 4.812033 5.769233 2.691326 4.642632 4.134161 2.602094 4.823945 6.317486 2.192192 3.472668 1.092459 7.144335 7.125864 3.927293 3.422781 2.150533 8.520232 8.504530 9.128515 4.718265 4.666158 4.664692 2.389723 2.387626 4.699112 4.702379 3.714302 0.000000 9.255241 7.088959 11.441043 11.813834 5.665831 10.980670 3.500070 4.657160 2.761621 2.178912 6.893718 7.973197 7.389337 1.097522 3.434234 9.240861 9.569961 8.730804 2.176901 3.918336 3.442090 7.964435 4.156591 3.094958 5.279715 4.502443 3.732593 2.491468 5.662398 6.866421 0.000000 9.068695 6.910385 11.355747 11.684490 5.559965 10.872382 3.435671 4.600978 2.757575 2.179006 6.786309 7.832770 7.318575 3.434176 1.097594 9.104378 9.461557 8.654394 3.917984 2.176574 3.441879 7.793428 2.994520 4.087801 4.454154 5.265677 2.514312 3.748744 5.525115 6.831870 4.342969 0.000000 2.374937 3.986472 3.979308 2.444744 4.627864 2.692170 7.083525 5.971500 8.476127 9.628038 3.476890 2.175601 3.927179 10.313512 10.229615 1.092426 2.166051 3.445780 11.463824 11.388152 11.965616 2.715348 7.097674 7.130260 6.227839 6.237278 8.634845 8.666452 4.703962 5.019550 10.088066 9.934703 0.000000 6.098811 6.243207 2.422844 3.975708 4.615428 2.688552 6.543395 5.004709 7.321819 8.810181 3.468040 3.937564 2.174288 9.611596 9.582485 3.436746 2.171821 1.093469 10.987294 10.961579 11.607042 5.407955 6.968601 6.975087 4.780274 4.783982 7.154915 7.166090 5.483724 2.498577 9.273454 9.219371 4.329980 0.000000 10.910289 8.651029 13.795231 13.999111 7.725600 13.248723 5.453883 6.847902 4.734914 3.452694 9.038513 9.982096 9.697632 2.177769 3.916317 11.326853 11.809375 11.062731 1.095916 3.438396 2.179408 9.710824 5.728815 5.014730 7.416173 6.887155 5.540931 4.793922 7.497320 9.236125 2.503228 5.013875 12.087124 11.669133 0.000000 10.752461 8.505319 13.724445 13.890019 7.648273 13.158998 5.412821 6.809797 4.732593 3.452902 8.956804 9.870235 9.643739 3.916719 2.177610 11.215703 11.721600 11.002425 3.438370 1.095897 2.179602 9.571043 4.950188 5.682006 6.852560 7.409005 4.804776 5.552747 7.394184 9.210384 5.014207 2.503005 11.959347 11.626084 4.346109 0.000000 11.583240 9.274060 14.809844 14.930766 8.545752 14.215781 6.194808 7.705702 5.468503 3.946315 9.910692 10.804962 10.651206 3.443869 3.443611 12.194548 12.751622 12.042885 2.181693 2.181927 1.095676 10.418197 6.043826 6.049587 8.043177 8.055886 5.948829 5.950298 8.224629 10.215194 4.347453 4.347325 12.920519 12.688899 2.513319 2.513653 0.000000 0.994388 2.364859 7.271547 5.708468 4.776874 6.007293 6.645738 6.213367 8.197481 8.900711 4.481431 3.251918 5.717692 9.423184 9.312116 3.735268 5.139227 5.989733 10.271948 10.169957 10.625028 1.957782 6.352613 6.397828 6.758819 6.768526 8.593545 8.630855 4.130348 6.653641 9.358196 9.158150 3.338122 7.057357 10.822984 10.650472 11.410722 0.000000 0.6993895 0.0846931 0.0777556 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= 235 235 235 235 235 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 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= 13530 NPrTT= 69888 LenC2= 10550 LenP2D= 33280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.56D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1027.83517053789 -1027.82844606795 0.006724469942 -1028.21765103140 -0.389204963454 -1028.19874555208 0.018905479318 -1028.31269559647 -0.113950044390 -1028.33029897983 -0.017603383360 -1028.33353766844 -0.003238688611 -1028.33624213966 -0.002704471216 -1028.33640887077 -0.000166731116 -1028.33641492154 -0.000006050764 -1028.33635330139 0.000061620148 -1028.33635227198 0.000001029407 -1028.33635376041 -0.000001488423 -1028.33635386323 -0.000000102824 -1028.33635390940 -0.000000046166 -1028.33635393219 -0.000000022789 -1028.33635393384 -0.000000001651 -1028.33635393394 -0.000000000100 -1028.33635393397 -0.000000000034 -1028.33635393 19 1.024944827853e+03 -5.627926241250e+03 1.960868744610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.96096556e+00 3.49727340e-01 2.89776512e-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 7 7 6 6 6 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 0.022570225 0.008217750 0.012196708 -0.040197482 0.017036873 -0.012245132 0.011815470 -0.054104937 0.001093003 0.032509818 0.044750259 -0.000734896 0.020566593 0.000715385 0.003034050 -0.009164382 0.003137813 -0.000725493 0.002658687 0.002694059 -0.000388980 -0.006926668 -0.003037961 0.000758191 0.000774887 -0.002433670 0.000232322 0.027303314 -0.016558011 -0.000217734 -0.037263271 -0.003295551 -0.003864485 0.013619238 0.010035166 0.002316122 0.009649664 -0.016750447 0.000415916 -0.006826122 0.004219109 0.013355348 -0.006905700 0.004034839 -0.013370334 0.005096696 0.005666889 0.000940388 -0.013806615 0.006815139 -0.000731991 -0.016947940 -0.014315301 0.000543067 -0.005153722 0.003301490 0.011562515 -0.005562039 0.003289076 -0.011310302 -0.012322172 0.005611503 -0.000029028 0.014576436 -0.014074560 0.002717035 -0.001458883 0.002957085 -0.005704347 -0.001729328 0.003102589 0.005839846 0.001362580 -0.007178649 -0.005617830 0.001085850 -0.007643140 0.005953631 0.002318809 -0.002678975 -0.006223562 0.002420009 -0.002682553 0.006180614 -0.000643738 0.009962921 -0.005333958 -0.004676851 -0.000606343 0.000033929 0.004453903 -0.002746998 0.004985096 0.004367134 -0.002718578 -0.004987820 0.002835771 0.001386079 0.001597964 0.006565604 -0.002121014 -0.000028779 -0.003437410 0.001419641 0.005747942 -0.003511231 0.001409472 -0.005736053 -0.006182555 0.002577560 0.000036576 -0.003834584 0.010605993 -0.002289539 0.054104937 0.011768976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.36107187609 -1028.36130416222 -0.000232286129 -1028.36130434585 -0.000000183632 -1028.36124540155 0.000058944300 -1028.36123257795 0.000012823601 -1028.36124571200 -0.000013134043 -1028.36124625285 -0.000000540857 -1028.36124639619 -0.000000143340 -1028.36124641685 -0.000000020656 -1028.36124641724 -0.000000000392 -1028.36124641735 -0.000000000112 -1028.36124641737 -0.000000000021 -1028.36124642 12 1.023481589405e+03 -5.580998105517e+03 1.938365058617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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AuxInfo=1/0/N:21,19,20,7,14,15,9,18,13,8,16,10,17,12,11,22,5,6,1,2,3,4/E:(2,3)(5,6)(21,22)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:38OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s5;s11;s11;s10;s10;s12;s6s16;s13s17;s14;s15;s19s20;s1s2s12;s7;s7;s8;s8;s9;s9;s5;s13;s14;s15;s16;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000004549 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:21,19,20,7,14,15,9,18,13,8,16,10,17,12,11,22,5,6,1,2,3,4/E:(2,3)(5,6)(21,22)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:38OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s5;s11;s11;s10;s10;s12;s6s16;s13s17;s14;s15;s19s20;s1s2s12;s7;s7;s8;s8;s9;s9;s5;s13;s14;s15;s16;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6530.inp" -scrdir="/scratch/" chk=000004549-Freq.chk nprocshared=8 mem=31GB #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 000004549 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 14 14 12 12 12 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 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000019 0.000006 0.101436 0.028012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.610354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.7901737175 252 592 252 79 79 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 0 284.1821999999998 AuxInfo=1/0/N:21,19,20,7,14,15,9,18,13,8,16,10,17,12,11,22,5,6,1,2,3,4/E:(2,3)(5,6)(21,22)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:38OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s5;s11;s11;s10;s10;s12;s6s16;s13s17;s14;s15;s19s20;s1s2s12;s7;s7;s8;s8;s9;s9;s5;s13;s14;s15;s16;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313441 0.000000 6.281679 7.242357 0.000000 4.785805 6.359083 2.285778 0.000000 4.280662 2.682139 6.385584 6.404170 0.000000 5.023350 6.159830 1.297175 1.295348 5.680323 0.000000 6.396100 4.288056 8.615430 8.852497 2.472597 8.051766 0.000000 5.749467 4.008048 7.116402 7.513326 1.470506 6.626708 1.540624 0.000000 7.931254 5.839860 9.569602 10.074229 3.855851 9.163378 1.552307 2.562132 0.000000 8.785597 6.549798 11.016074 11.386429 5.023625 10.541524 2.551255 3.918593 1.522660 0.000000 3.750039 2.946503 5.046499 5.062645 1.368265 4.312065 3.789886 2.515501 5.062303 6.327493 0.000000 2.402653 2.440928 4.809649 4.189563 2.457988 3.779399 4.907944 3.842977 6.312656 7.453047 1.455410 0.000000 4.879993 4.378873 4.166524 4.807406 2.444942 3.769774 4.461175 2.950365 5.426605 6.853426 1.438616 2.478814 0.000000 9.369247 7.119323 11.792662 12.116533 5.788847 11.298999 3.412405 4.769316 2.558469 1.418597 7.092315 8.159575 7.657425 0.000000 9.266227 7.020008 11.746403 12.045978 5.730982 11.240144 3.375533 4.738713 2.556194 1.418800 7.033986 8.082885 7.619293 2.438223 0.000000 2.745020 3.688996 3.641366 2.777131 3.736280 2.480987 6.208810 4.999555 7.539332 8.759515 2.484185 1.412624 2.834869 9.477434 9.403026 0.000000 4.148834 4.876855 2.369310 2.373811 4.213977 1.466376 6.596022 5.193810 7.744925 9.099491 2.845712 2.440709 2.434385 9.859346 9.800515 1.403997 0.000000 5.043623 5.161902 2.773421 3.658791 3.717092 2.493888 5.850543 4.343823 6.805890 8.243796 2.468883 2.844613 1.393473 9.036342 8.995099 2.459119 1.421679 0.000000 10.327191 8.036589 13.138713 13.367128 7.006946 12.598101 4.640117 6.081617 3.860406 2.463166 8.343160 9.325351 8.995367 1.413374 2.820419 10.680110 11.146967 10.379240 0.000000 10.233604 7.948570 13.096927 13.302928 6.959031 12.545066 4.612965 6.057480 3.858808 2.463339 8.293415 9.258095 8.962697 2.820842 1.413055 10.613887 11.094705 10.343100 2.443903 0.000000 10.732865 8.419661 13.747332 13.924095 7.524868 13.179106 5.137878 6.635122 4.372853 2.850643 8.884184 9.829074 9.584194 2.450080 2.449762 11.206080 11.717721 10.977117 1.414080 1.414273 0.000000 1.394213 1.271351 6.119112 5.101689 2.895513 4.978080 5.022279 4.361085 6.549166 7.451556 2.532954 1.470472 3.830181 8.073815 7.979553 2.497628 3.785336 4.315082 9.090403 9.006580 9.522100 0.000000 6.196663 4.026675 8.923808 8.992007 2.704758 8.276808 1.107570 2.178612 2.184438 2.781235 4.019604 4.960452 4.857555 3.809698 3.138225 6.301455 6.821599 6.207276 4.827251 4.315814 5.039945 4.876712 0.000000 6.238876 4.069607 8.938919 9.017934 2.724989 8.297510 1.107325 2.179866 2.185215 2.784600 4.040014 4.990811 4.866902 3.194922 3.769785 6.329860 6.842262 6.219158 4.359432 4.797692 5.045455 4.916287 1.778733 0.000000 6.234031 4.652974 6.976177 7.568120 2.124874 6.605362 2.180354 1.110665 2.784030 4.201987 2.837421 4.205107 2.927108 5.264076 4.816683 5.218176 5.232964 4.252649 6.560166 6.205914 6.964591 4.882950 2.538920 3.097031 0.000000 6.243815 4.659233 6.983093 7.577336 2.125700 6.613406 2.180979 1.110548 2.804168 4.218296 2.842085 4.212597 2.930233 4.848907 5.262972 5.226665 5.240477 4.257713 6.233094 6.560975 6.977918 4.891014 3.096619 2.526286 1.786012 0.000000 8.264511 6.276889 9.447572 10.093085 4.129516 9.127519 2.177987 2.777452 1.108028 2.167598 5.208932 6.516499 5.396414 3.409625 2.711858 7.663268 7.750583 6.730214 4.593529 4.100976 4.873033 6.883737 2.528433 3.092389 2.537735 3.125286 0.000000 8.300378 6.308086 9.466860 10.121245 4.147054 9.151349 2.180000 2.782597 1.107901 2.167912 5.229392 6.544262 5.409707 2.700255 3.420139 7.691496 7.773776 6.746125 4.094194 4.601903 4.874373 6.915973 3.093317 2.530825 3.100290 2.565397 1.780326 0.000000 3.821095 1.842348 7.046085 6.756195 1.034694 6.201182 2.576188 2.176194 4.111376 5.025639 2.041810 2.585230 3.352318 5.712789 5.636818 3.989015 4.755009 4.509309 6.803270 6.739435 7.261927 2.447063 2.539663 2.572882 2.905919 2.907859 4.518834 4.541297 0.000000 5.867402 5.068146 4.812034 5.769233 2.691326 4.642632 4.134161 2.602093 4.823944 6.317486 2.192192 3.472668 1.092460 7.144334 7.125864 3.927293 3.422781 2.150533 8.520232 8.504530 9.128515 4.718265 4.666158 4.664692 2.389722 2.387626 4.699112 4.702379 3.714302 0.000000 9.255241 7.088958 11.441044 11.813834 5.665830 10.980670 3.500069 4.657160 2.761621 2.178912 6.893718 7.973197 7.389337 1.097523 3.434234 9.240862 9.569961 8.730804 2.176901 3.918337 3.442090 7.964434 4.156591 3.094958 5.279715 4.502442 3.732593 2.491468 5.662397 6.866421 0.000000 9.068695 6.910386 11.355747 11.684490 5.559965 10.872382 3.435671 4.600979 2.757575 2.179006 6.786310 7.832770 7.318575 3.434175 1.097594 9.104378 9.461557 8.654394 3.917984 2.176574 3.441879 7.793428 2.994520 4.087801 4.454155 5.265677 2.514312 3.748744 5.525115 6.831869 4.342969 0.000000 2.374937 3.986472 3.979308 2.444745 4.627864 2.692171 7.083526 5.971500 8.476126 9.628038 3.476890 2.175601 3.927178 10.313511 10.229615 1.092426 2.166051 3.445780 11.463824 11.388153 11.965615 2.715348 7.097674 7.130260 6.227838 6.237278 8.634844 8.666452 4.703962 5.019550 10.088065 9.934704 0.000000 6.098811 6.243207 2.422845 3.975708 4.615428 2.688551 6.543395 5.004709 7.321819 8.810180 3.468039 3.937564 2.174287 9.611595 9.582485 3.436746 2.171821 1.093468 10.987294 10.961579 11.607041 5.407955 6.968601 6.975087 4.780273 4.783981 7.154915 7.166090 5.483724 2.498577 9.273453 9.219371 4.329980 0.000000 10.910288 8.651028 13.795231 13.999111 7.725599 13.248723 5.453883 6.847902 4.734914 3.452695 9.038513 9.982096 9.697632 2.177769 3.916317 11.326853 11.809375 11.062731 1.095916 3.438396 2.179407 9.710823 5.728814 5.014730 7.416173 6.887156 5.540931 4.793923 7.497319 9.236125 2.503229 5.013875 12.087124 11.669133 0.000000 10.752461 8.505320 13.724445 13.890020 7.648274 13.158998 5.412821 6.809798 4.732593 3.452903 8.956805 9.870235 9.643739 3.916719 2.177610 11.215704 11.721601 11.002425 3.438370 1.095897 2.179602 9.571043 4.950188 5.682006 6.852560 7.409005 4.804776 5.552747 7.394185 9.210384 5.014207 2.503005 11.959347 11.626084 4.346109 0.000000 11.583240 9.274060 14.809845 14.930767 8.545752 14.215781 6.194808 7.705702 5.468504 3.946316 9.910693 10.804962 10.651207 3.443869 3.443611 12.194548 12.751622 12.042885 2.181693 2.181927 1.095676 10.418197 6.043826 6.049587 8.043178 8.055887 5.948829 5.950299 8.224629 10.215194 4.347453 4.347325 12.920519 12.688898 2.513319 2.513653 0.000000 0.994388 2.364859 7.271548 5.708468 4.776875 6.007293 6.645739 6.213367 8.197481 8.900711 4.481431 3.251918 5.717692 9.423184 9.312117 3.735269 5.139227 5.989734 10.271948 10.169957 10.625028 1.957782 6.352613 6.397829 6.758818 6.768526 8.593545 8.630856 4.130348 6.653641 9.358196 9.158151 3.338122 7.057357 10.822984 10.650473 11.410722 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:21,19,20,7,14,15,9,18,13,8,16,10,17,12,11,22,5,6,1,2,3,4/E:(2,3)(5,6)(21,22)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:38OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s9;s5;s11;s11;s10;s10;s12;s6s16;s13s17;s14;s15;s19s20;s1s2s12;s7;s7;s8;s8;s9;s9;s5;s13;s14;s15;s16;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6993895 0.0846931 0.0777556 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= 13530 NPrTT= 69888 LenC2= 10550 LenP2D= 33280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.56D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1027.86468220595 -1027.79648475614 0.068197449802 -1028.23860149471 -0.442116738564 -1028.19046574520 0.048135749507 -1028.31872352247 -0.128257777271 -1028.35931577514 -0.040592252665 -1028.36044928039 -0.001133505255 -1028.36071683678 -0.000267556392 -1028.36126683580 -0.000549999020 -1028.36130397461 -0.000037138803 -1028.36124624903 0.000057725574 -1028.36124576411 0.000000484926 -1028.36124662383 -0.000000859720 -1028.36124674629 -0.000000122459 -1028.36124681123 -0.000000064942 -1028.36124681971 -0.000000008478 -1028.36124682247 -0.000000002766 -1028.36124682256 -0.000000000086 -1028.36124682259 -0.000000000035 -1028.36124682 19 1.023481586088e+03 -5.580997997732e+03 1.938364991104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429475. IVT= 213082 IEndB= 213082 NGot= 4160749568 MDV= 3652417106 LenX= 3652417106 LenY= 3652353161 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= 31878 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= 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= 4160748932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227796. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.16D+03 2.73D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 7.44D+02 9.36D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.81D+00 1.99D-01. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.72D-03 5.17D-03. 86 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 4.61D-07 8.48D-05. 19 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.94D-11 8.11D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.33D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 563 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.964 34.833 196.368 -2.171 1.499 130.514 674.810 89.207 444.399 -6.326 3.852 248.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2172.400S 2017-04-14T19:59:14.000+02:00 -18.82678 -18.78558 -18.78545 -18.78536 -14.19789 -14.04499 -10.05796 -9.99257 -9.96694 -9.95948 -9.95164 -9.94366 -9.94360 -9.93481 -9.92490 -9.92215 -9.91923 -9.91424 -9.91420 -9.91297 -9.91291 -9.91282 -1.09353 -1.03486 -0.95269 -0.93775 -0.89308 -0.81459 -0.78727 -0.75351 -0.73408 -0.72289 -0.69263 -0.68146 -0.64680 -0.63112 -0.61847 -0.58804 -0.56029 -0.55396 -0.54200 -0.53012 -0.50668 -0.48399 -0.47527 -0.46566 -0.45977 -0.45660 -0.45419 -0.44268 -0.42708 -0.42230 -0.41832 -0.41545 -0.41446 -0.40047 -0.39262 -0.38216 -0.38193 -0.37650 -0.36255 -0.35408 -0.35313 -0.34359 -0.33772 -0.32113 -0.32048 -0.30425 -0.30319 -0.29887 -0.28931 -0.26520 -0.25667 -0.25279 -0.24454 -0.23360 -0.22698 -0.22522 -0.21052 -0.12398 -0.10724 -0.04596 -0.04493 -0.04161 -0.01027 0.02567 0.06053 0.06299 0.06753 0.07682 0.08089 0.09052 0.09309 0.09990 0.11776 0.12144 0.12195 0.12514 0.13129 0.13622 0.14076 0.14718 0.15030 0.15666 0.15972 0.16326 0.16704 0.17405 0.18260 0.18673 0.19433 0.20325 0.21326 0.21583 0.22250 0.22991 0.23783 0.24890 0.25446 0.25810 0.26555 0.27013 0.27370 0.27815 0.28398 0.28831 0.29467 0.29971 0.31289 0.31422 0.32164 0.32998 0.33135 0.33712 0.33894 0.34152 0.34680 0.35340 0.35965 0.36570 0.37394 0.37504 0.38099 0.39149 0.39449 0.39620 0.39729 0.40312 0.41113 0.41535 0.42587 0.43029 0.44218 0.44851 0.45247 0.45351 0.48057 0.48317 0.50087 0.50174 0.50370 0.51417 0.54261 0.54290 0.54446 0.55180 0.57919 0.58939 0.59136 0.60436 0.60698 0.61460 0.61977 0.63178 0.64209 0.65457 0.66129 0.66717 0.67643 0.69028 0.71004 0.73324 0.74277 0.74653 0.75156 0.78197 0.78850 0.80530 0.82735 0.83647 0.85763 0.87575 0.89337 0.90781 0.90923 0.91776 0.92267 0.93218 0.94070 0.95566 0.98427 1.00797 1.00893 1.02446 1.03747 1.04373 1.05602 1.08716 1.10042 1.10963 1.11323 1.14412 1.14597 1.14791 1.18261 1.20519 1.22171 1.26412 1.30857 1.30944 1.32735 1.36282 1.40903 1.45246 1.48604 1.53552 1.56190 1.59871 1.70724 1.76682 22.23287 22.32618 22.47200 22.49790 22.53999 22.54546 22.55856 22.57294 22.61760 22.64569 22.65104 22.66369 22.66627 22.69755 22.75252 22.76872 31.35896 31.52233 41.44798 41.46278 41.52599 41.57320 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 N N C C C 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 -0.428212 -0.313250 -0.225849 -0.221057 -0.403268 0.013015 -0.448756 -0.363137 -0.544681 0.498667 0.313485 0.108659 -0.313222 -0.413861 -0.408548 -0.457582 0.420628 -0.388471 -0.226442 -0.227921 -0.240348 0.149873 0.232513 0.234083 0.224442 0.225040 0.207133 0.207565 0.381082 0.257401 0.231456 0.231139 0.326236 0.286800 0.226282 0.226267 0.230082 0.392756 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 22 O O O O N N C C C C C C C C C C C C C C C C -0.035456 -0.313250 -0.225849 -0.221057 -0.022186 0.013015 0.017840 0.086345 -0.129983 0.498667 0.313485 0.108659 -0.055821 -0.182405 -0.177408 -0.131346 0.420628 -0.101671 -0.000160 -0.001654 -0.010265 0.149873 0.00000 3.02963286e+00 1.84551294e-01 -1.59494258e-02 3.40963786e+02 3.48334070e+01 1.96367506e+02 -2.17084975e+00 1.49896187e+00 1.30514337e+02 -11.5623 -5.6302 -0.0010 -0.0005 0.0007 4.7860 7.7833 16.8811 30.0258 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 6.2445 16.6759 29.9937 39.5255 60.6745 77.0551 83.3503 86.2181 117.8412 147.0296 156.3485 178.5237 191.0275 214.3477 288.6706 309.4867 317.1184 331.8482 361.4505 400.6452 403.7763 428.0132 438.9033 496.7669 510.5088 512.0785 569.8988 579.5255 591.8589 618.1745 624.0310 644.7044 667.5632 705.4937 712.1967 730.6961 749.6694 756.1584 759.0260 798.5371 801.5272 813.6269 828.2558 852.6339 863.7871 886.8367 918.1426 971.0690 976.4294 990.0455 992.6388 995.1032 1010.4067 1025.6896 1034.9837 1042.7855 1063.3671 1084.5663 1098.3006 1100.8654 1138.9005 1157.6157 1169.8032 1173.1044 1187.1884 1215.9213 1217.7012 1248.1509 1265.9209 1268.0506 1289.4345 1307.0024 1328.0499 1333.4232 1350.3760 1355.0274 1366.4961 1383.1171 1407.4928 1441.1074 1441.6904 1457.4136 1468.8174 1477.6927 1484.7974 1491.2860 1529.9296 1581.8416 1594.2716 1603.2356 1615.3799 1639.5440 2941.3565 2974.6676 2985.1361 2988.1637 3023.5425 3056.5001 3114.0824 3114.8416 3132.2772 3144.6916 3163.2094 3167.2316 3185.9041 3191.7923 3318.6000 3535.1652 3.8758 5.5517 6.4346 3.8203 9.9605 4.9865 6.0833 3.7041 2.8615 7.5316 4.7788 7.1802 3.7858 4.6769 6.7340 5.8824 5.0361 2.3845 9.4216 5.9199 2.8182 5.5833 3.1667 8.1695 3.2175 3.3162 5.0208 1.2236 4.2996 6.3576 6.1585 6.1918 5.7169 1.7392 6.9587 8.4388 1.6130 1.2137 2.0288 1.6784 4.2725 4.4352 1.6065 1.2514 1.2918 7.2844 1.4437 1.4327 1.3886 6.3026 1.3301 1.3175 4.0884 2.4841 3.4873 1.5537 3.5200 2.2868 2.5104 1.4510 2.6265 1.4284 1.2175 1.0609 1.1151 2.4562 4.1887 1.6108 1.2432 1.4684 1.0809 1.7624 1.2567 1.5346 3.1029 4.2417 1.6262 7.8425 5.9237 2.1779 3.1669 3.5267 1.0979 1.0969 2.2771 1.0983 4.3290 7.6076 6.0511 2.8327 6.1023 6.4656 1.0572 1.0590 1.1031 1.0591 1.1015 1.1052 1.0884 1.0866 1.0903 1.0956 1.1015 1.0877 1.0967 1.0925 1.0803 1.0643 0.0001 0.0009 0.0034 0.0035 0.0216 0.0174 0.0249 0.0162 0.0234 0.0959 0.0688 0.1348 0.0814 0.1266 0.3306 0.3320 0.2984 0.1547 0.7252 0.5599 0.2707 0.6026 0.3594 1.1878 0.4941 0.5124 0.9608 0.2421 0.8874 1.4314 1.4130 1.5163 1.5011 0.5100 2.0796 2.6546 0.5341 0.4089 0.6887 0.6306 1.6172 1.7299 0.6493 0.5360 0.5679 3.3754 0.7170 0.7960 0.7800 3.6399 0.7722 0.7687 2.4592 1.5398 2.2009 0.9954 2.3451 1.5849 1.7842 1.0361 2.0072 1.1278 0.9816 0.8602 0.9260 2.1395 3.6594 1.4786 1.1739 1.3911 1.0588 1.7738 1.3059 1.6077 3.3338 4.5886 1.7891 8.8393 6.9141 2.6649 3.8782 4.4135 1.3955 1.4111 2.9577 1.4392 5.9701 11.2156 9.0617 4.2899 9.3819 10.2402 5.3892 5.5209 5.7915 5.5720 5.9331 6.0832 6.2185 6.2115 6.3023 6.3837 6.4935 6.4285 6.5583 6.5574 7.0097 7.8365 0.0681 1.0778 0.5120 0.1192 0.0627 1.2940 0.8202 0.5277 0.0983 1.4854 0.5754 0.6811 4.1469 3.6312 1.9757 1.9021 0.2026 0.0644 4.1960 14.7000 0.0735 4.3666 11.1156 10.0440 6.0372 11.7846 9.9225 123.9328 4.3913 0.0454 30.4435 20.9729 51.2101 53.8049 1.9730 19.7531 18.1503 0.3842 45.1911 81.1985 2.3684 1.7090 28.7843 0.1893 1.3917 4.9078 2.3315 17.7548 0.0037 0.3804 0.3315 0.3115 180.1831 8.8593 20.5780 3.1288 9.0362 112.8044 26.8955 7.3285 40.8947 103.9122 1.0793 0.3770 0.6978 47.0445 686.1768 39.5199 0.4744 12.4647 0.3439 26.2303 0.6803 30.4111 26.0956 247.5044 0.9043 0.0225 2.7056 6.9783 42.5593 30.6194 6.9235 21.7705 22.0166 39.1453 139.4042 119.1738 1.5490 149.7125 10.1631 574.4442 41.8494 17.2418 20.8542 38.6597 1.3680 46.7098 7.1995 13.9980 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