Gaussian 09 GINC-KIMIK2068 CBGUSER 000119264 EM64L-G09RevD.01 28-Aug-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:22,21,20,18,19,17,15,16,12,11,9,10,14,7,8,13,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s5s8;s6s13;s9;s12s14;s10;s12;s11;s15s18;s17;s19s21;s16;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10036.inp" -scrdir="/scratch/" chk=000119264.chk nprocshared=4 mem=3GB #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 000119264 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 21 22 5 5 6 6 13 14 8 9 12 10 13 11 15 11 17 19 16 18 14 16 20 24 23 21 25 20 26 22 27 28 22 29 30 1.2535 1.2536 1.252 1.2521 1.4225 1.4255 1.388 1.388 1.3931 1.4565 1.3824 1.4564 1.3824 1.4248 1.3817 1.3818 1.4086 1.4086 1.4064 1.4118 1.4063 1.0849 1.0883 1.398 1.0822 1.4118 1.0869 1.3979 1.0843 1.0875 1.4085 1.0871 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 2 3 3 4 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 7 7 16 5 5 8 6 6 13 9 9 20 12 12 14 10 10 21 12 12 20 11 11 22 15 15 18 17 17 22 19 19 21 5 5 5 6 6 6 7 7 7 8 8 8 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 2 13 13 4 14 14 9 12 12 10 13 13 11 15 15 11 17 17 10 19 19 16 18 18 8 14 14 13 16 16 20 24 24 14 23 23 21 25 25 20 26 26 22 27 27 18 28 28 22 29 29 21 30 30 122.2414 118.8773 118.8814 122.4817 118.7631 118.7552 110.3445 124.8232 124.8322 107.7785 119.1472 133.0743 107.7857 119.1383 133.076 107.0455 131.7941 121.1604 107.0458 131.8012 121.153 115.8364 115.8302 128.3334 121.3651 120.2492 118.3857 120.7518 117.6875 121.5607 118.3921 121.5152 120.0927 120.2468 119.4972 120.256 117.6978 123.0089 119.2933 120.2498 120.3961 119.3541 117.6988 121.8007 120.5006 121.5574 119.2865 119.1561 121.1438 119.5626 119.2935 121.1461 119.5486 119.3052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 15 15 7 7 11 11 8 8 17 17 8 8 11 11 9 9 10 10 7 7 18 18 7 7 16 16 5 5 8 8 6 6 13 13 9 9 24 24 10 10 25 25 12 12 26 26 11 11 27 27 17 17 29 29 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 11 11 11 11 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 8 14 8 14 13 16 13 16 10 13 10 13 11 15 11 15 16 18 16 18 11 17 11 17 5 14 5 14 10 19 10 19 20 24 20 24 9 19 9 19 21 25 21 25 22 27 22 27 14 23 14 23 20 26 20 26 6 16 6 16 12 23 12 23 18 28 18 28 22 29 22 29 15 28 15 28 21 30 21 30 19 30 19 30 -89.9764 90.043 89.9959 -89.9847 -89.973 90.0271 90.0054 -89.9945 0.001 -179.9941 -179.9952 0.0097 -0.001 -179.9916 179.9952 0.0046 -0.0092 179.9958 179.9951 0.0002 -0.0006 -179.9689 179.9936 0.0253 -179.9901 -0.0092 0.0162 179.9971 0.0006 179.9745 179.9894 -0.0368 -0.0091 179.9988 -179.9969 0.011 0.0 -179.9772 179.9724 -0.0048 179.9741 -0.0298 0.0095 -179.9944 -179.971 0.0232 -0.0002 179.994 0.0088 -179.9992 -179.997 -0.005 -0.0001 179.9923 -179.9943 -0.0019 -0.0092 179.9906 -179.9904 0.0095 179.9903 -0.0016 -0.0095 179.9986 0.0094 -179.9955 -179.9984 -0.0032 -0.0095 179.9991 179.9943 0.0029 -0.0047 -179.9999 -179.9973 0.0075 0.0002 -179.9915 -179.9941 0.0143 0.0048 179.9965 179.9962 -0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 58456 LenC2= 9791 LenP2D= 32593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.21D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01342 0.01388 0.01716 0.01719 0.01801 0.01878 0.01921 0.01941 0.01952 0.01954 0.01961 0.01975 0.01979 0.01996 0.02030 0.02044 0.02067 0.02080 0.02104 0.02127 0.02175 0.02225 0.02231 0.02242 0.02261 0.08313 0.08532 0.13961 0.15840 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.19359 0.22005 0.22138 0.22598 0.23438 0.24180 0.24526 0.24758 0.24949 0.25000 0.25000 0.25000 0.25003 0.25095 0.25430 0.27789 0.31404 0.34920 0.34993 0.35087 0.35143 0.35151 0.35185 0.35431 0.35486 0.35731 0.36273 0.37220 0.38741 0.41024 0.41383 0.41846 0.42577 0.42820 0.43181 0.44004 0.44105 0.45017 0.45181 0.45665 0.45870 0.47751 0.47847 0.47924 0.49284 0.66589 0.81941 0.82205 0.82489 RFO step: Lambda=-3.95979366D-07. 1 2 0.00062349 0.00000055 0.00000505 0.00000503 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.43197 2.43198 2.43193 2.43191 2.81462 2.82130 2.71062 2.70428 2.67758 2.80015 2.63265 2.80254 2.64218 2.72750 2.65932 2.65563 2.71211 2.71700 2.70682 2.63855 2.71880 2.06942 2.06865 2.67949 2.06773 2.65200 2.06972 2.68079 2.06937 2.06993 2.67499 2.06902 2.06966 2.18892 2.04691 2.04687 2.19149 2.04573 2.04576 1.93330 2.17977 2.17012 1.86529 2.03885 2.37904 1.85719 2.06100 2.36500 1.87739 2.29994 2.10585 1.89161 2.29206 2.09951 2.03605 2.03421 2.21292 2.10181 2.09493 2.08644 2.07554 2.05819 2.14945 2.07359 2.12668 2.08291 2.07581 2.11448 2.09290 2.06938 2.12319 2.09061 2.08780 2.09700 2.09838 2.07345 2.11315 2.09658 2.13965 2.06655 2.07699 2.10921 2.08578 2.08820 2.10897 2.08840 2.08582 -1.55298 1.58871 1.55702 -1.58448 -1.57886 1.56272 1.58336 -1.55824 -0.00003 3.14155 3.14156 -0.00005 0.00000 3.14158 -3.14159 -0.00001 0.00007 -3.14157 -3.14152 0.00002 0.00004 -3.14151 -3.14153 0.00011 -3.14152 -0.00002 0.00004 3.14155 0.00002 3.14158 -3.14155 0.00001 0.00000 -3.14159 3.14157 -0.00002 -0.00004 3.14159 3.14152 -0.00005 -3.14159 0.00006 0.00006 -3.14148 -3.14155 0.00004 0.00001 3.14159 -0.00003 3.14151 -3.14156 -0.00003 -0.00002 -3.14159 3.14152 -0.00005 -0.00004 3.14157 -3.14154 0.00006 3.14156 0.00003 -0.00004 -3.14157 0.00000 3.14159 3.14158 -0.00001 -0.00003 3.14159 3.14151 -0.00006 0.00001 -3.14158 3.14158 -0.00001 0.00002 3.14159 -3.14156 0.00001 -0.00001 -3.14158 3.14155 -0.00001 -0.00014 -0.00013 -0.00015 -0.00017 0.00014 0.00007 0.00009 0.00002 0.00008 0.00004 0.00010 0.00005 0.00008 0.00009 0.00012 0.00010 0.00005 0.00006 0.00005 0.00004 0.00009 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00007 0.00002 0.00002 0.00006 -0.00003 -0.00003 0.00007 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00005 0.00005 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00022 -0.00022 -0.00023 -0.00023 0.00042 0.00035 0.00024 0.00006 -0.00007 0.00000 0.00016 0.00001 0.00007 -0.00003 0.00023 0.00019 0.00019 0.00018 0.00002 -0.00009 0.00021 0.00006 0.00000 0.00005 0.00002 -0.00003 0.00005 0.00006 0.00002 0.00000 0.00015 0.00002 0.00004 0.00021 -0.00007 -0.00007 0.00021 -0.00005 -0.00005 -0.00004 0.00008 -0.00004 -0.00007 -0.00031 0.00038 0.00003 -0.00004 0.00002 0.00008 -0.00010 0.00002 0.00000 0.00003 -0.00002 0.00013 0.00012 -0.00024 -0.00020 -0.00003 0.00022 -0.00002 -0.00002 0.00003 0.00009 0.00006 -0.00015 -0.00015 -0.00012 0.00027 0.00000 -0.00001 0.00001 -0.00004 -0.00010 0.00014 0.00001 0.00000 -0.00001 -0.00009 -0.00006 0.00015 -0.00003 0.00008 -0.00005 0.00002 0.00002 -0.00003 -0.00013 -0.00012 0.00058 0.00059 0.00050 0.00050 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00005 -0.00008 -0.00009 0.00016 -0.00001 0.00004 -0.00002 0.00015 0.00005 0.00005 0.00008 0.00008 0.00022 0.00005 0.00005 -0.00004 -0.00003 0.00005 0.00015 0.00004 0.00003 0.00005 -0.00005 0.00006 0.00008 0.00002 -0.00006 0.00004 0.00001 0.00004 0.00002 0.00002 0.00010 -0.00004 -0.00006 0.00015 -0.00009 -0.00007 0.00009 -0.00004 -0.00004 -0.00002 0.00012 -0.00011 -0.00002 0.00012 -0.00009 -0.00003 0.00002 0.00001 -0.00001 0.00006 -0.00004 -0.00009 -0.00003 0.00012 0.00000 0.00005 -0.00006 0.00025 -0.00017 -0.00009 -0.00012 -0.00005 0.00017 0.00016 -0.00010 -0.00006 -0.00005 0.00009 -0.00003 0.00003 0.00007 -0.00010 -0.00001 0.00000 0.00001 0.00005 0.00011 -0.00016 0.00006 0.00011 -0.00017 0.00004 0.00009 -0.00013 0.00136 0.00143 0.00134 0.00141 0.00160 0.00160 0.00169 0.00170 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00005 0.00002 0.00004 0.00000 0.00002 0.00006 0.00003 0.00006 0.00005 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00003 0.00004 0.00007 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00007 0.00002 -0.00004 0.00000 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 0.00006 0.00005 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00028 -0.00027 -0.00031 -0.00033 0.00058 0.00034 0.00028 0.00004 0.00008 0.00006 0.00021 0.00009 0.00015 0.00019 0.00028 0.00024 0.00015 0.00015 0.00007 0.00006 0.00024 0.00009 0.00005 0.00000 0.00008 0.00005 0.00007 0.00000 0.00006 0.00001 0.00019 0.00005 0.00006 0.00029 -0.00012 -0.00015 0.00033 -0.00017 -0.00015 0.00004 0.00004 -0.00008 -0.00008 -0.00019 0.00027 0.00000 0.00007 -0.00008 0.00005 -0.00008 0.00003 -0.00002 0.00008 -0.00006 0.00003 0.00009 -0.00012 -0.00019 0.00002 0.00017 0.00024 -0.00018 -0.00005 -0.00003 0.00001 0.00002 0.00000 -0.00022 0.00021 -0.00005 0.00008 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00001 0.00003 0.00019 -0.00022 0.00005 0.00011 -0.00016 0.00123 0.00131 0.00193 0.00200 0.00209 0.00210 0.00173 0.00173 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00006 0.00002 0.00004 0.00000 0.00003 0.00006 0.00003 0.00007 0.00005 -0.00003 0.00004 -0.00003 0.00002 -0.00001 0.00004 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00003 0.00000 -0.00006 -0.00004 0.00000 0.00004 0.00004 0.00009 0.00004 0.00003 0.00001 0.00000 -0.00003 -0.00009 0.00002 -0.00005 0.00000 0.00000 -0.00005 -0.00004 -0.00001 -0.00001 0.00007 0.00006 -0.00004 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00007 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00002 2.43169 2.43172 2.43162 2.43159 2.81520 2.82164 2.71090 2.70432 2.67766 2.80021 2.63285 2.80264 2.64233 2.72769 2.65960 2.65587 2.71226 2.71716 2.70689 2.63861 2.71904 2.06950 2.06870 2.67949 2.06781 2.65205 2.06979 2.68079 2.06943 2.06994 2.67517 2.06907 2.06972 2.18920 2.04679 2.04672 2.19182 2.04556 2.04561 1.93334 2.17980 2.17004 1.86521 2.03866 2.37932 1.85719 2.06107 2.36492 1.87744 2.29986 2.10588 1.89159 2.29214 2.09945 2.03609 2.03430 2.21280 2.10162 2.09495 2.08661 2.07578 2.05801 2.14940 2.07357 2.12669 2.08293 2.07581 2.11427 2.09311 2.06933 2.12327 2.09059 2.08779 2.09697 2.09843 2.07345 2.11315 2.09658 2.13961 2.06660 2.07698 2.10924 2.08597 2.08798 2.10902 2.08851 2.08566 -1.55174 1.59001 1.55895 -1.58248 -1.57677 1.56482 1.58509 -1.55651 -0.00004 3.14153 3.14153 -0.00009 0.00000 3.14156 -3.14157 -0.00002 0.00014 -3.14155 -3.14148 0.00002 0.00006 -3.14144 -3.14150 0.00018 -3.14147 -0.00005 0.00009 3.14152 0.00004 3.14157 -3.14151 0.00003 0.00001 -3.14157 3.14154 -0.00004 -0.00006 3.14158 3.14146 -0.00008 -3.14159 0.00010 0.00010 -3.14139 -3.14151 0.00006 0.00001 3.14159 -0.00005 3.14142 -3.14155 -0.00007 -0.00002 -3.14158 3.14147 -0.00009 -0.00004 3.14155 -3.14147 0.00013 3.14152 0.00005 -0.00007 -3.14155 -0.00001 3.14158 3.14157 -0.00002 -0.00005 3.14159 3.14145 -0.00010 0.00002 -3.14158 3.14158 -0.00001 0.00004 3.14159 -3.14154 0.00002 -0.00002 -3.14157 3.14153 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000038 0.004460 0.000623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.120671e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 21 22 5 5 6 6 13 14 8 9 12 10 13 11 15 11 17 19 16 18 14 16 20 24 23 21 25 20 26 22 27 28 22 29 30 1.2869 1.287 1.2869 1.2869 1.4894 1.493 1.4344 1.431 1.4169 1.4818 1.3931 1.483 1.3982 1.4433 1.4073 1.4053 1.4352 1.4378 1.4324 1.3963 1.4387 1.0951 1.0947 1.4179 1.0942 1.4034 1.0952 1.4186 1.0951 1.0954 1.4155 1.0949 1.0952 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 2 3 3 4 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 7 7 16 5 5 8 6 6 13 9 9 20 12 12 14 10 10 21 12 12 20 11 11 22 15 15 18 17 17 22 19 19 21 5 5 5 6 6 6 7 7 7 8 8 8 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 2 13 13 4 14 14 9 12 12 10 13 13 11 15 15 11 17 17 10 19 19 16 18 18 8 14 14 13 16 16 20 24 24 14 23 23 21 25 25 20 26 26 22 27 27 18 28 28 22 29 29 21 30 30 125.4158 117.2795 117.277 125.563 117.2119 117.2132 110.7697 124.8915 124.3389 106.8735 116.8173 136.3092 106.409 118.0864 135.5046 107.5667 131.777 120.6563 108.3812 131.3255 120.2933 116.6573 116.5517 126.7911 120.4249 120.0306 119.5445 118.9199 117.9256 123.1545 118.8081 121.8498 119.3421 118.935 121.1509 119.9141 118.5669 121.6498 119.7832 119.6223 120.1492 120.2285 118.8 121.0747 120.1254 122.5927 118.4044 119.003 120.8486 119.5066 119.6448 120.8349 119.6565 119.5086 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 15 15 7 7 11 11 8 8 17 17 8 8 11 11 9 9 10 10 7 7 18 18 7 7 16 16 5 5 8 8 6 6 13 13 9 9 24 24 10 10 25 25 12 12 26 26 11 11 27 27 17 17 29 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 11 11 11 11 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 8 14 8 14 13 16 13 16 10 13 10 13 11 15 11 15 16 18 16 18 11 17 11 17 5 14 5 14 10 19 10 19 20 24 20 24 9 19 9 19 21 25 21 25 22 27 22 27 14 23 14 23 20 26 20 26 6 16 6 16 12 23 12 23 18 28 18 28 22 29 22 29 15 28 15 28 21 30 21 30 19 30 19 -88.979 91.0263 89.2105 -90.7842 -90.4622 89.5374 90.7197 -89.2807 -0.0015 179.9973 179.9983 -0.0029 0.0002 179.9992 -179.9996 -0.0006 0.0042 -179.9988 -179.996 0.001 0.0022 -179.9951 -179.9962 0.0064 -179.9958 -0.0011 0.0025 179.9973 0.0012 179.9993 -179.9976 0.0005 0.0001 -179.9996 179.9988 -0.0009 -0.0021 179.9996 179.9956 -0.0027 -179.9997 0.0035 0.0033 -179.9936 -179.9975 0.002 0.0004 179.9999 -0.0015 179.9951 -179.9982 -0.0016 -0.001 -179.9998 179.9957 -0.0031 -0.002 179.9984 -179.9968 0.0036 179.9982 0.0016 -0.0023 -179.9989 -0.0002 179.9998 179.9995 -0.0005 -0.0016 179.9999 179.9953 -0.0032 0.0006 -179.9993 179.9994 -0.0005 0.0013 179.9998 -179.9982 0.0003 -0.0007 -179.9993 179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:22,21,20,18,19,17,15,16,12,11,9,10,14,7,8,13,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s5s8;s6s13;s9;s12s14;s10;s12;s11;s15s18;s17;s19s21;s16;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195300 0.000000 3.465158 4.101352 0.000000 4.102308 3.464745 2.195200 0.000000 1.253492 1.253592 3.384035 3.384367 0.000000 3.384002 3.383407 1.251973 1.252105 2.851890 0.000000 4.423364 4.423485 4.879533 4.879387 3.704445 4.152130 0.000000 3.185144 3.185407 4.424057 4.424084 2.445726 3.709101 1.387963 0.000000 5.364933 5.365204 6.230692 6.230543 4.721869 5.530829 1.387952 2.278673 0.000000 3.664715 3.665253 5.710979 5.711050 3.121145 5.054781 2.298360 1.456526 2.316821 0.000000 5.008373 5.008843 6.682135 6.682098 4.465725 6.006285 2.298336 2.316933 1.456381 1.424803 0.000000 5.007172 5.007031 4.434833 4.434514 4.279918 3.727609 1.393146 2.464892 2.464983 3.648528 3.648521 0.000000 2.305892 2.306024 3.195372 3.195599 1.422538 2.461749 2.388797 1.382360 3.572724 2.604329 3.683597 2.857508 0.000000 3.189108 3.188806 2.305897 2.305915 2.452984 1.425532 2.727081 2.395255 4.105442 3.817300 4.639282 2.445556 1.406364 0.000000 6.653923 6.654063 7.102503 7.102204 6.010403 6.422111 2.388709 3.572701 1.382395 3.683531 2.604245 2.857514 4.762994 5.021472 0.000000 4.468473 4.468193 3.157921 3.157667 3.755610 2.428114 2.373867 2.802530 3.692213 4.228756 4.636264 1.408551 2.459596 1.411834 4.257517 0.000000 3.556815 3.557910 6.311288 6.311668 3.235010 5.731559 3.657529 2.590954 3.635539 1.381704 2.444684 4.970028 3.321509 4.696999 4.962722 5.376856 0.000000 6.380157 6.380000 5.602859 5.602430 5.679655 4.962442 2.373809 3.692134 2.802587 4.636231 4.228680 1.408579 4.257535 3.789962 2.459540 2.535601 6.012341 0.000000 5.999948 6.000689 7.996696 7.996804 5.559094 7.344249 3.657591 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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:22,21,20,18,19,17,15,16,12,11,9,10,14,7,8,13,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s5s8;s6s13;s9;s12s14;s10;s12;s11;s15s18;s17;s19s21;s16;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287368 0.000000 3.505477 4.182685 0.000000 4.189816 3.505749 2.288830 0.000000 1.286942 1.286951 3.432234 3.435999 0.000000 3.444218 3.440697 1.286921 1.286913 2.899823 0.000000 4.502784 4.503843 4.962041 4.962003 3.792860 4.239746 0.000000 3.233791 3.235481 4.506567 4.507997 2.502163 3.797020 1.434398 0.000000 5.490639 5.492578 6.355864 6.355927 4.859431 5.663421 1.431046 2.358220 0.000000 3.763708 3.766961 5.829883 5.831877 3.229384 5.179635 2.342440 1.481776 2.373309 0.000000 5.117589 5.120585 6.799465 6.800618 4.584864 6.130887 2.333747 2.360054 1.483042 1.443332 0.000000 5.083892 5.083709 4.501468 4.500029 4.363401 3.796643 1.416915 2.527911 2.518552 3.716589 3.706773 0.000000 2.373120 2.373096 3.255880 3.257872 1.489432 2.519720 2.408608 1.393137 3.642828 2.668673 3.744601 2.874561 0.000000 3.273428 3.271571 2.375352 2.375361 2.530921 1.492966 2.746781 2.441421 4.171287 3.899494 4.707882 2.438921 1.432388 0.000000 6.778585 6.780183 7.205665 7.204890 6.146033 6.533134 2.426278 3.657673 1.398182 3.760040 2.666927 2.889275 4.824269 5.062307 0.000000 4.544607 4.543158 3.207987 3.206027 3.833508 2.476087 2.427367 2.883277 3.781314 4.327401 4.726659 1.435185 2.487743 1.396261 4.318441 0.000000 3.690962 3.695246 6.466891 6.469838 3.372420 5.891465 3.729294 2.637143 3.709833 1.407253 2.476867 5.067556 3.427789 4.824199 5.059383 5.508496 0.000000 6.486623 6.486530 5.679572 5.677365 5.795163 5.043891 2.428195 3.789443 2.868745 4.734434 4.314493 1.437776 4.305742 3.803223 2.492910 2.568771 6.137292 0.000000 6.125232 6.128796 8.134809 8.136213 5.694086 7.490489 3.717714 3.695043 2.631865 2.470697 1.405298 5.053500 5.046094 6.091750 3.409178 6.126769 2.869745 5.487904 0.000000 7.182221 7.182935 6.890797 6.889052 6.515130 6.246688 2.765213 4.191832 2.442035 4.728223 3.899819 2.455876 5.063886 4.886571 1.438725 3.815682 6.112129 1.403377 4.811304 0.000000 4.997414 5.001884 7.862674 7.865546 4.773213 7.298467 4.709275 3.868366 4.282255 2.428825 2.821222 6.114387 4.812920 6.181107 5.469877 6.745098 1.417924 7.002824 2.464709 6.717353 0.000000 6.063202 6.067373 8.592966 8.595154 5.759193 7.989151 4.705023 4.274393 3.868795 2.816777 2.430667 6.108939 5.470913 6.710784 4.798816 7.003488 2.464278 6.732000 1.418612 6.173918 1.415542 0.000000 5.347821 5.345696 3.251347 3.247929 4.692481 2.667201 3.436343 3.977272 4.709486 5.420884 5.763997 2.209864 3.470258 2.161566 5.032872 1.094682 6.598195 2.870571 7.153953 4.255130 7.839738 8.076901 0.000000 7.638955 7.640943 8.272005 8.271342 7.043303 7.609064 3.439398 4.541547 2.184048 4.353257 3.035881 3.983605 5.793914 6.130034 1.095088 5.413510 5.512746 3.467940 3.320591 2.193910 5.654696 4.735604 6.112651 0.000000 2.989804 2.994415 6.091133 6.094786 2.790498 5.577310 4.291281 2.973683 4.561890 2.189424 3.479393 5.501433 3.315228 4.745986 5.949149 5.670864 1.094193 6.715737 3.963805 6.877519 2.179237 3.450862 6.724874 6.497482 0.000000 7.160819 7.160141 5.814867 5.811846 6.481463 5.247886 3.431495 4.711094 3.963719 5.767752 5.407746 2.201952 5.009895 4.230572 3.480039 2.854573 7.160627 1.095249 6.579335 2.171795 8.074492 7.827046 2.723262 4.360147 7.675937 0.000000 7.144122 7.147515 8.942451 8.943415 6.698186 8.292398 4.269092 4.541309 2.955061 3.471731 2.182348 5.473526 5.926904 6.845525 3.274450 6.691498 3.964746 5.632945 1.095065 4.711527 3.454461 2.184258 7.656336 2.837948 5.058735 6.690584 0.000000 8.259923 8.260565 7.798899 7.796757 7.602838 7.185739 3.860558 5.286099 3.424267 5.765748 4.824111 3.445485 6.143667 5.882920 2.183816 4.717536 7.130384 2.158686 5.569578 1.095361 7.641159 6.972344 4.987710 2.496413 7.933725 2.485899 5.286033 0.000000 5.380107 5.384786 8.507350 8.510684 5.282228 7.989799 5.745817 4.793176 5.375661 3.421744 3.916013 7.136495 5.578765 6.990462 6.560690 7.674449 2.176813 8.073901 3.451447 7.811966 1.094881 2.176167 8.766711 6.711473 2.500688 9.138240 4.350996 8.734412 0.000000 7.052996 7.057302 9.674162 9.676402 6.799026 9.081742 5.740755 5.368001 4.792057 3.911892 3.423893 7.129449 6.562684 7.805533 5.558889 8.073511 3.450279 7.658096 2.179333 6.977660 2.174971 1.095217 9.139760 5.311457 4.345314 8.751580 2.510136 7.685722 2.496549 0.000000 0.4223045 0.2606045 0.1702476 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= 231 231 231 231 231 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 58456 LenC2= 9744 LenP2D= 32254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.61D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1022.85464146014 -1022.84536482943 0.009276630705 -1011.10403241747 11.741332411963 -1022.32887725573 -11.224844838258 -1019.45411182493 2.874765430797 -1023.40054350548 -3.946431680546 -1023.42130073182 -0.020757226347 -1023.43280737769 -0.011506645872 -1023.43517527478 -0.002367897089 -1023.43545124233 -0.000275967548 -1023.43588075020 -0.000429507866 -1023.43605317434 -0.000172424144 -1023.43611019609 -0.000057021753 -1023.43614520485 -0.000035008755 -1023.43615265850 -0.000007453647 -1023.43615519010 -0.000002531609 -1023.43610880773 0.000046382372 -1023.43610905934 -0.000000251612 -1023.43610909501 -0.000000035663 -1023.43610924421 -0.000000149199 -1023.43610927524 -0.000000031029 -1023.43610928329 -0.000000008049 -1023.43610928346 -0.000000000170 -1023.43610928353 -0.000000000071 -1023.43610928357 -0.000000000043 -1023.43610928 25 1.020501773921e+03 -5.790049460461e+03 2.045321985880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59832255e+00 -1.90731809e+00 -6.52265228e-04 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 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 0.002642567 0.013777795 -0.047732900 0.002667412 0.013683658 0.047641197 0.014836080 0.002587988 -0.049448784 0.014776309 0.002530880 0.049325837 0.005449624 0.010080840 0.000081463 0.007569470 0.005458279 0.000120910 0.009216305 -0.008620515 -0.000000149 0.010367165 0.031566460 -0.000001561 -0.029518631 -0.008221299 0.000035007 0.002154066 -0.003016850 -0.000023985 0.005832814 -0.002645243 -0.000019005 0.001474287 0.001880855 -0.000011413 -0.010278514 -0.021778010 0.000025773 -0.024906594 -0.036829906 -0.000007766 -0.012920869 0.002723270 -0.000015303 0.019221925 0.008146303 0.000012088 0.002449810 0.011606825 0.000018807 -0.010538310 -0.022123567 -0.000011003 -0.008669555 -0.003979768 0.000003064 0.020465593 -0.011360923 0.000008566 -0.011364794 0.007522351 -0.000011756 -0.007123608 0.011846248 0.000016422 0.005899939 -0.000976308 -0.000000768 -0.006758401 -0.001545843 0.000003446 0.006349101 0.004741547 -0.000003690 0.003628078 -0.004844911 0.000002537 -0.005323029 -0.004816910 0.000000660 -0.000941603 -0.005043920 -0.000000997 -0.001533579 0.005181495 0.000001240 -0.005123056 0.002469182 -0.000007939 0.049448784 0.014140809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.45836739691 -1023.45978464785 -0.001417250938 -1023.45976977369 0.000014874153 -1023.45979857484 -0.000028801150 -1023.45980931300 -0.000010738158 -1023.45975541770 0.000053895300 -1023.45975380914 0.000001608558 -1023.45975570959 -0.000001900442 -1023.45975580421 -0.000000094626 -1023.45975588604 -0.000000081825 -1023.45975591902 -0.000000032987 -1023.45975592109 -0.000000002064 -1023.45975592132 -0.000000000236 -1023.45975592137 -0.000000000050 -1023.45975592136 0.000000000017 -1023.45975592 15 1.018862348952e+03 -5.723089738112e+03 2.013034623709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 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 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 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0.000025968 -0.000061705 0.000000104 0.000055770 0.000037747 0.000000565 -0.000050635 -0.000063077 -0.000000563 0.000010442 -0.000018587 0.000001517 -0.000022377 -0.000007462 -0.000000113 0.000004057 0.000027433 -0.000002241 0.000023255 -0.000017690 -0.000000231 -0.000018031 -0.000025635 -0.000000082 0.000024013 -0.000015125 0.000000169 -0.000041578 0.000003492 0.000000026 -0.000021918 0.000011657 0.000000211 284.1821999999998 AuxInfo=1/0/N:22,21,20,18,19,17,15,16,12,11,9,10,14,7,8,13,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s5s8;s6s13;s9;s12s14;s10;s12;s11;s15s18;s17;s19s21;s16;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000119264 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H8N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:22,21,20,18,19,17,15,16,12,11,9,10,14,7,8,13,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s5s8;s6s13;s9;s12s14;s10;s12;s11;s15s18;s17;s19s21;s16;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28738.inp" -scrdir="/scratch/" chk=000119264-Freq.chk nprocshared=8 mem=21GB #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 000119264 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 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 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 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 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| 0.000350 0.000067 0.005827 0.001122 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.926986e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.7330405657 236 560 236 75 75 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 30 30 30 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 0 284.1821999999998 AuxInfo=1/0/N:22,21,20,18,19,17,15,16,12,11,9,10,14,7,8,13,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s5s8;s6s13;s9;s12s14;s10;s12;s11;s15s18;s17;s19s21;s16;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287368 0.000000 3.505476 4.182686 0.000000 4.189815 3.505749 2.288830 0.000000 1.286942 1.286951 3.432234 3.435998 0.000000 3.444217 3.440697 1.286921 1.286913 2.899822 0.000000 4.502783 4.503844 4.962042 4.962003 3.792860 4.239746 0.000000 3.233791 3.235481 4.506567 4.507996 2.502163 3.797019 1.434398 0.000000 5.490638 5.492578 6.355864 6.355927 4.859430 5.663421 1.431045 2.358220 0.000000 3.763707 3.766960 5.829883 5.831876 3.229384 5.179635 2.342440 1.481776 2.373309 0.000000 5.117588 5.120585 6.799465 6.800617 4.584864 6.130886 2.333747 2.360054 1.483043 1.443333 0.000000 5.083892 5.083709 4.501468 4.500029 4.363401 3.796643 1.416915 2.527910 2.518551 3.716589 3.706773 0.000000 2.373120 2.373097 3.255881 3.257872 1.489432 2.519720 2.408608 1.393136 3.642827 2.668673 3.744600 2.874561 0.000000 3.273428 3.271571 2.375352 2.375361 2.530921 1.492966 2.746780 2.441421 4.171286 3.899495 4.707881 2.438921 1.432388 0.000000 6.778585 6.780184 7.205665 7.204890 6.146033 6.533134 2.426279 3.657674 1.398182 3.760041 2.666928 2.889275 4.824269 5.062307 0.000000 4.544607 4.543159 3.207987 3.206027 3.833507 2.476087 2.427366 2.883277 3.781313 4.327401 4.726659 1.435185 2.487742 1.396261 4.318441 0.000000 3.690962 3.695245 6.466890 6.469837 3.372420 5.891464 3.729293 2.637143 3.709833 1.407252 2.476866 5.067555 3.427788 4.824199 5.059383 5.508495 0.000000 6.486623 6.486531 5.679572 5.677365 5.795163 5.043891 2.428195 3.789443 2.868745 4.734434 4.314494 1.437776 4.305741 3.803223 2.492910 2.568771 6.137292 0.000000 6.125231 6.128795 8.134809 8.136212 5.694086 7.490488 3.717714 3.695043 2.631865 2.470697 1.405298 5.053500 5.046094 6.091750 3.409178 6.126769 2.869744 5.487904 0.000000 7.182221 7.182936 6.890798 6.889053 6.515130 6.246689 2.765213 4.191832 2.442035 4.728224 3.899820 2.455876 5.063886 4.886572 1.438725 3.815683 6.112129 1.403377 4.811304 0.000000 4.997413 5.001883 7.862674 7.865546 4.773213 7.298467 4.709275 3.868366 4.282255 2.428825 2.821222 6.114387 4.812920 6.181107 5.469877 6.745097 1.417924 7.002824 2.464709 6.717354 0.000000 6.063202 6.067373 8.592966 8.595154 5.759193 7.989151 4.705023 4.274393 3.868795 2.816777 2.430667 6.108939 5.470913 6.710784 4.798816 7.003488 2.464278 6.732000 1.418612 6.173919 1.415543 0.000000 5.347820 5.345696 3.251347 3.247929 4.692481 2.667201 3.436343 3.977271 4.709486 5.420884 5.763996 2.209863 3.470257 2.161565 5.032872 1.094682 6.598194 2.870571 7.153952 4.255130 7.839737 8.076901 0.000000 7.638954 7.640943 8.272005 8.271342 7.043303 7.609063 3.439398 4.541547 2.184048 4.353258 3.035881 3.983604 5.793913 6.130033 1.095087 5.413509 5.512746 3.467939 3.320592 2.193909 5.654697 4.735605 6.112650 0.000000 2.989803 2.994415 6.091133 6.094786 2.790498 5.577309 4.291281 2.973683 4.561889 2.189423 3.479393 5.501433 3.315228 4.745986 5.949150 5.670863 1.094193 6.715737 3.963804 6.877519 2.179236 3.450862 6.724873 6.497482 0.000000 7.160819 7.160141 5.814866 5.811845 6.481463 5.247885 3.431494 4.711093 3.963719 5.767752 5.407746 2.201951 5.009895 4.230571 3.480039 2.854573 7.160626 1.095249 6.579336 2.171795 8.074493 7.827046 2.723261 4.360146 7.675937 0.000000 7.144121 7.147515 8.942451 8.943414 6.698186 8.292397 4.269092 4.541309 2.955061 3.471731 2.182348 5.473526 5.926903 6.845525 3.274450 6.691497 3.964746 5.632944 1.095065 4.711527 3.454461 2.184259 7.656335 2.837948 5.058735 6.690583 0.000000 8.259923 8.260565 7.798899 7.796757 7.602838 7.185739 3.860558 5.286099 3.424268 5.765749 4.824112 3.445485 6.143667 5.882919 2.183816 4.717535 7.130384 2.158686 5.569579 1.095361 7.641160 6.972345 4.987710 2.496413 7.933725 2.485900 5.286033 0.000000 5.380106 5.384786 8.507350 8.510684 5.282228 7.989798 5.745817 4.793176 5.375661 3.421744 3.916013 7.136495 5.578764 6.990462 6.560691 7.674449 2.176813 8.073901 3.451447 7.811966 1.094881 2.176167 8.766710 6.711473 2.500688 9.138240 4.350997 8.734413 0.000000 7.052996 7.057302 9.674162 9.676402 6.799026 9.081742 5.740755 5.368001 4.792056 3.911892 3.423893 7.129448 6.562684 7.805533 5.558889 8.073511 3.450280 7.658096 2.179332 6.977660 2.174972 1.095217 9.139760 5.311457 4.345314 8.751580 2.510136 7.685722 2.496549 0.000000 C16H8N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:22,21,20,18,19,17,15,16,12,11,9,10,14,7,8,13,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s5s8;s6s13;s9;s12s14;s10;s12;s11;s15s18;s17;s19s21;s16;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4223045 0.2606045 0.1702476 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 58456 LenC2= 9744 LenP2D= 32254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.61D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1022.86039256591 -1022.85436265315 0.006029912761 -1012.02044682670 10.833915826453 -1022.35117607820 -10.330729251501 -1019.69945340976 2.651722668435 -1023.42957669656 -3.730123286794 -1023.44546373689 -0.015887040328 -1023.45646968415 -0.011005947266 -1023.45893718714 -0.002467502990 -1023.45931614996 -0.000378962814 -1023.45948838363 -0.000172233672 -1023.45968356236 -0.000195178729 -1023.45974042422 -0.000056861867 -1023.45976928515 -0.000028860927 -1023.45980540195 -0.000036116801 -1023.45980778054 -0.000002378589 -1023.45975405880 0.000053721744 -1023.45975437695 -0.000000318149 -1023.45975434428 0.000000032664 -1023.45975450329 -0.000000159007 -1023.45975451518 -0.000000011886 -1023.45975451948 -0.000000004302 -1023.45975452009 -0.000000000611 -1023.45975452011 -0.000000000018 -1023.45975452017 -0.000000000065 -1023.45975452016 0.000000000007 -1023.45975452 26 1.018862360130e+03 -5.723089823397e+03 2.013034668182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907855. IVT= 189386 IEndB= 189386 NGot= 2818572288 MDV= 2427320342 LenX= 2427320342 LenY= 2427264205 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727603. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.30D-14 1.08D-09 XBig12= 9.04D+02 1.57D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.30D-14 1.08D-09 XBig12= 1.02D+03 6.98D+00. 90 vectors produced by pass 2 Test12= 1.30D-14 1.08D-09 XBig12= 2.94D+00 3.49D-01. 90 vectors produced by pass 3 Test12= 1.30D-14 1.08D-09 XBig12= 3.54D-03 1.04D-02. 85 vectors produced by pass 4 Test12= 1.30D-14 1.08D-09 XBig12= 7.89D-07 1.07D-04. 30 vectors produced by pass 5 Test12= 1.30D-14 1.08D-09 XBig12= 1.07D-10 8.56D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.08D-09 XBig12= 1.41D-14 1.23D-08. 1 vectors produced by pass 7 Test12= 1.30D-14 1.08D-09 XBig12= 8.05D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 479 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.782 -11.636 265.111 -0.041 0.043 104.938 598.487 -18.592 600.172 -0.250 0.301 317.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2182.300S 2017-08-28T13:32:10.000+02:00 -18.83072 -18.83071 -18.82777 -18.82776 -14.23729 -14.23427 -10.00746 -10.00628 -9.96560 -9.96212 -9.95939 -9.94719 -9.94624 -9.94489 -9.94448 -9.94388 -9.94196 -9.94127 -9.93275 -9.93249 -9.93097 -9.92906 -1.13950 -1.13430 -0.98334 -0.98048 -0.86655 -0.82575 -0.80284 -0.77165 -0.74892 -0.74058 -0.70647 -0.68307 -0.66530 -0.66113 -0.60738 -0.59816 -0.57092 -0.55669 -0.54885 -0.51832 -0.51452 -0.50878 -0.48443 -0.47556 -0.47221 -0.47016 -0.46423 -0.45730 -0.45332 -0.42758 -0.41951 -0.41195 -0.40913 -0.40601 -0.39851 -0.39245 -0.35937 -0.35132 -0.34507 -0.34430 -0.33084 -0.32197 -0.30812 -0.29850 -0.29014 -0.28237 -0.27908 -0.27499 -0.27061 -0.26111 -0.24807 -0.23109 -0.22657 -0.15577 -0.15096 -0.13250 -0.08948 -0.07214 -0.04447 -0.01842 0.00547 0.01100 0.05823 0.06933 0.07504 0.08965 0.09580 0.09897 0.10091 0.10800 0.10946 0.11078 0.12471 0.14163 0.14886 0.16383 0.16762 0.18057 0.18519 0.18624 0.19616 0.19770 0.20188 0.22040 0.22468 0.23040 0.23877 0.24691 0.24826 0.25722 0.26226 0.26532 0.27669 0.27824 0.28963 0.28980 0.29562 0.30201 0.30238 0.32595 0.32673 0.32907 0.33066 0.34066 0.34231 0.34731 0.35350 0.36081 0.36624 0.37217 0.38083 0.38753 0.38967 0.39082 0.40271 0.40472 0.40940 0.41427 0.42645 0.42874 0.44733 0.46177 0.46327 0.46573 0.47810 0.50228 0.50265 0.51181 0.54181 0.54225 0.54387 0.55272 0.56145 0.56839 0.57522 0.57689 0.57969 0.59208 0.59928 0.61944 0.62471 0.62759 0.63667 0.64864 0.65906 0.66848 0.68247 0.69288 0.69820 0.71354 0.71599 0.75132 0.75257 0.76738 0.78806 0.78834 0.80350 0.82638 0.84055 0.86316 0.88035 0.88233 0.92497 0.93878 0.94357 0.95480 0.96538 0.97635 0.99597 1.00951 1.03411 1.07693 1.10423 1.12339 1.13122 1.13786 1.17122 1.17418 1.19890 1.21267 1.24121 1.24262 1.26740 1.30714 1.34853 1.39939 1.41806 1.45379 1.63252 1.64337 1.70931 1.73939 22.19646 22.42799 22.44957 22.51588 22.55435 22.56992 22.58286 22.60258 22.64326 22.66450 22.69194 22.70183 22.71913 22.74701 22.78226 22.81147 31.28649 31.31662 41.44683 41.48348 41.50166 41.52156 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 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 -0.144893 -0.144873 -0.151491 -0.151447 -0.030733 -0.033703 -0.573905 0.196674 0.332526 0.226681 0.287261 0.653525 0.143993 0.318657 -0.415926 -0.581826 -0.400029 -0.442674 -0.435625 -0.205975 -0.238298 -0.227822 0.272822 0.258327 0.270761 0.253572 0.258430 0.232153 0.238823 0.235013 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 -0.144893 -0.144873 -0.151491 -0.151447 -0.030733 -0.033703 -0.573905 0.196674 0.332526 0.226681 0.287261 0.653525 0.143993 0.318657 -0.157598 -0.309004 -0.129268 -0.189102 -0.177195 0.026178 0.000525 0.007191 0.00000 2.61850692e+00 1.86400717e+00 -1.45136754e-04 2.81782391e+02 -1.16358320e+01 2.65111399e+02 -4.13609592e-02 4.28400462e-02 1.04937742e+02 -83.9128 -52.4820 -1.1125 -0.0008 0.0003 0.0004 6.0254 8.6611 47.4288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -83.9127 -52.4804 47.4229 73.5132 108.4173 113.0410 123.9755 129.4067 199.8119 229.9883 234.5338 273.1819 291.8299 304.8644 350.4693 393.3254 413.5265 430.9735 483.5022 497.0462 529.9213 559.9236 586.5899 596.4185 613.7388 619.0541 619.3689 648.0592 681.8406 699.1180 710.6915 732.6879 748.1228 763.7853 769.1979 776.6370 819.9174 842.4322 883.3163 893.8088 896.9847 917.0958 931.9139 955.0848 991.6006 993.0420 996.6385 1025.5533 1035.6353 1091.0574 1125.2157 1151.4744 1174.4871 1184.7999 1196.3414 1226.6797 1239.3111 1255.7518 1275.7654 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