Gaussian 09 GINC-KIMIK2125 CBGUSER 000077307 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.12419999999986 0 1 AuxInfo=1/0/N:19,16,18,14,17,11,8,9,15,10,13,12,7,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,16.1/rA:27OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s1s8;s10;s2s9;s3s11s12;s4s8;s5s9;s14;s6s15s16;s7s11;s18;s16;s19;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29203.inp" -scrdir="/scratch/" chk=000077307.chk nprocshared=8 mem=31GB #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 000077307 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 11 11 12 14 15 16 16 18 19 19 19 10 24 12 25 13 26 14 27 15 17 18 9 10 14 12 15 11 13 18 13 16 17 17 20 19 21 22 23 1.3672 0.9684 1.3641 0.9729 1.3647 0.9703 1.3864 0.9725 1.2211 1.2214 1.2442 1.4038 1.4041 1.4742 1.3999 1.4742 1.3978 1.3921 1.46 1.3925 1.3394 1.5012 1.4734 1.0848 1.5221 1.0936 1.093 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 13 14 9 9 10 8 8 12 1 1 8 10 10 13 2 2 9 3 3 11 4 4 8 5 5 9 14 14 17 6 6 15 7 7 11 18 18 18 21 21 22 1 2 3 4 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 19 19 19 24 25 26 27 10 14 14 12 15 15 8 11 11 13 18 18 9 13 13 11 12 12 8 16 16 9 17 17 17 20 20 15 16 16 11 19 19 21 22 23 22 23 23 110.9192 108.7715 111.0283 109.2408 117.9452 120.4555 121.5992 121.3189 119.343 119.3381 122.0901 117.0058 120.9039 120.2218 120.2267 119.5514 122.0741 118.2182 119.7077 120.3141 119.7835 119.9024 120.6503 116.8674 122.4813 124.4005 116.8648 118.7347 120.7832 122.4208 116.7958 119.1206 122.6771 118.2022 121.2382 118.6801 120.0817 110.4941 109.1846 109.1904 108.7614 108.7413 110.4633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 26 26 27 27 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 12 12 1 1 8 8 10 10 18 18 10 10 13 13 2 2 9 9 4 4 8 8 5 5 9 9 14 14 20 20 7 7 7 11 11 11 1 1 2 2 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 10 10 12 12 13 13 14 14 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 18 18 18 18 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 8 11 9 13 11 12 8 16 12 15 12 15 1 11 1 11 4 16 4 16 2 13 2 13 5 17 5 17 13 18 13 18 3 12 3 12 7 19 7 19 3 11 3 11 17 20 17 20 6 16 6 16 6 15 6 15 21 22 23 21 22 23 -0.5237 179.3034 -179.9802 -0.0293 -1.893 178.0731 -179.8763 -0.2281 -0.0176 179.996 179.9754 -0.011 179.8316 0.0112 -0.1613 -179.9817 179.6471 0.0192 -0.3601 -179.9881 179.9592 0.009 -0.0544 179.9954 179.965 -0.0319 -0.0216 179.9815 -179.8254 0.1402 0.0038 179.9694 179.9532 -0.0128 -0.0126 -179.9787 -90.0196 90.004 89.9463 -90.0302 0.0882 -179.9456 -179.9597 0.0065 -179.6229 0.2213 0.0183 179.8625 0.0271 -179.9303 -179.9758 0.0668 179.9835 -0.0606 0.1308 -179.9133 -179.6512 60.7716 -60.0951 0.3259 -119.2513 119.882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44974 LenC2= 7595 LenP2D= 25510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.56D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00856 0.01005 0.01198 0.01565 0.01694 0.01799 0.01855 0.01877 0.01954 0.01963 0.02011 0.02093 0.02104 0.02137 0.02171 0.02263 0.02307 0.02491 0.03798 0.04489 0.05955 0.06776 0.13633 0.15544 0.15921 0.16007 0.16084 0.16276 0.16814 0.19403 0.20942 0.21306 0.23267 0.23926 0.24530 0.24861 0.24978 0.25000 0.25035 0.25188 0.25240 0.26139 0.28619 0.29596 0.30375 0.30977 0.32655 0.33574 0.34137 0.34386 0.34514 0.35383 0.35453 0.37915 0.38878 0.41817 0.43730 0.44369 0.45027 0.45524 0.47938 0.50364 0.51562 0.52487 0.52841 0.52998 0.56193 0.56672 0.67074 0.77561 0.87009 0.91781 0.96361 1.33533 RFO step: Lambda=-1.85584579D-06. 1 2 3 0.00151130 0.00000187 0.00000000 0.00000173 0.00000096 0.00000096 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 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 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 2.61200 1.91385 2.60166 1.89480 2.57973 2.06351 2.68009 1.86548 2.38130 2.39574 2.46318 2.74599 2.69578 2.75814 2.66522 2.83587 2.72006 2.69640 2.78584 2.71836 2.59950 2.93916 2.75107 2.07334 2.84044 2.08613 2.08564 2.07938 1.90208 1.87597 1.82818 1.96506 2.11104 2.04425 2.12790 2.06866 2.11109 2.10343 2.14142 2.03470 2.10707 2.04800 2.19292 2.04226 2.15863 2.03000 2.09455 2.14145 2.00469 2.13705 1.99974 2.09524 2.18820 2.14939 2.07501 2.05878 2.11931 2.12159 2.04228 2.09451 2.14393 2.04474 2.05672 2.05317 2.17329 1.93322 1.93411 1.89806 1.83785 1.92946 1.93108 -0.00037 -3.14127 -3.14086 -0.00002 -0.00018 -3.14128 3.13989 -0.00134 0.00040 3.14145 -3.14112 -0.00007 -3.14112 -0.00026 0.00039 3.14126 -3.14143 -0.00022 0.00024 3.14145 3.14085 0.00003 -0.00021 -3.14103 -3.13908 0.00093 0.00196 -3.14121 3.14060 -0.00193 -0.00031 3.14035 -3.14031 0.00075 0.00213 -3.13999 3.14042 0.00030 -0.00210 3.14095 -0.00039 -3.14149 3.14048 -0.00062 3.14073 -0.00057 -0.00046 3.14143 -0.00011 3.13855 -3.14019 -0.00153 3.13989 0.00131 -0.00198 -3.14056 -2.12215 2.12785 0.00156 1.01798 -1.01521 -3.14149 -0.00003 0.00000 0.00007 -0.00001 -0.00001 -0.00063 -0.00006 0.00002 -0.00003 0.00013 -0.00001 -0.00003 0.00002 -0.00004 0.00003 -0.00002 -0.00014 -0.00001 0.00006 -0.00005 0.00007 0.00004 0.00000 0.00003 -0.00004 0.00000 0.00011 0.00001 -0.00004 -0.00003 -0.00007 0.00001 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00014 -0.00015 0.00001 0.00003 -0.00037 0.00034 -0.00005 0.00004 0.00000 0.00010 -0.00008 -0.00002 -0.00009 0.00011 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00022 0.00014 -0.00036 -0.00002 0.00001 -0.00003 -0.00004 0.00009 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00006 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00004 0.00007 -0.00006 0.00004 0.00006 -0.00004 0.00007 -0.00003 -0.00006 0.00000 0.00002 -0.00002 0.00004 0.00006 0.00011 0.00005 0.00000 0.00004 0.00011 0.00057 0.00004 0.00004 0.00003 0.00007 -0.00015 0.00008 -0.00005 -0.00011 0.00003 0.00000 -0.00007 -0.00024 0.00024 0.00017 0.00010 0.00009 0.00002 0.00002 -0.00017 0.00001 0.00026 -0.00003 -0.00019 -0.00010 -0.00001 0.00008 0.00003 0.00002 -0.00005 -0.00007 -0.00006 0.00012 0.00007 -0.00005 -0.00002 0.00010 -0.00007 -0.00003 -0.00005 0.00006 -0.00001 0.00010 -0.00007 -0.00003 -0.00032 0.00022 0.00010 -0.00007 0.00005 0.00001 -0.00013 -0.00001 0.00015 -0.00002 -0.00004 0.00005 -0.00007 0.00035 -0.00030 0.00025 -0.00034 0.00024 -0.00059 0.00060 -0.00019 -0.00013 -0.00019 -0.00021 0.00002 -0.00033 -0.00052 0.00028 0.00037 0.00008 -0.00006 0.00009 -0.00005 0.00014 0.00021 0.00013 0.00020 -0.00011 -0.00021 -0.00011 -0.00020 0.00015 -0.00009 0.00029 0.00005 0.00004 0.00039 -0.00010 0.00025 -0.00041 -0.00031 -0.00048 -0.00038 0.00027 0.00048 0.00019 0.00039 -0.00009 -0.00058 0.00001 -0.00048 -0.00024 -0.00043 -0.00001 -0.00020 -0.00001 0.00009 0.00009 0.00019 -0.00071 -0.00017 -0.00104 -0.00050 0.00083 0.00027 0.00073 0.00017 -0.00074 0.00004 0.00034 -0.00025 0.00053 0.00082 -0.00031 -0.00009 0.00026 -0.00003 -0.00003 -0.00257 -0.00018 -0.00003 -0.00008 0.00011 0.00007 -0.00013 -0.00001 0.00009 0.00000 -0.00015 -0.00014 -0.00001 -0.00005 -0.00050 -0.00005 0.00004 -0.00008 0.00003 0.00015 -0.00019 -0.00004 0.00009 -0.00068 0.00036 -0.00033 -0.00013 -0.00010 0.00025 -0.00015 0.00015 -0.00003 -0.00012 0.00013 -0.00006 -0.00007 0.00004 -0.00059 0.00055 0.00000 0.00011 -0.00011 -0.00005 -0.00005 0.00009 0.00032 0.00000 -0.00032 0.00009 0.00001 -0.00009 0.00012 0.00006 -0.00018 -0.00013 0.00007 0.00008 0.00027 0.00033 -0.00060 -0.00018 0.00018 -0.00057 0.00056 0.00019 -0.00014 0.00038 -0.00015 0.00010 -0.00021 0.00059 0.00028 -0.00018 -0.00072 -0.00073 -0.00033 -0.00083 -0.00043 -0.00120 -0.00065 -0.00110 -0.00054 0.00011 0.00068 0.00001 0.00058 0.00074 0.00107 0.00034 0.00066 -0.00460 -0.00100 -0.00419 -0.00059 0.00215 0.00208 0.00163 0.00156 -0.00164 -0.00130 -0.00157 -0.00124 0.00152 0.00053 0.00145 0.00046 0.00057 0.00026 0.00026 -0.00004 0.00125 0.00050 0.00066 -0.00009 0.00096 0.00566 -0.00249 0.00222 0.00277 -0.00209 0.00348 -0.00137 -0.00040 -0.00108 -0.00065 0.00059 -0.00009 0.00034 -0.00020 -0.00004 0.00026 0.00001 0.00008 -0.00199 -0.00015 0.00000 -0.00005 0.00018 -0.00008 -0.00005 -0.00006 -0.00002 0.00004 -0.00016 -0.00022 -0.00025 0.00019 -0.00033 0.00005 0.00013 -0.00007 0.00005 -0.00002 -0.00018 0.00022 0.00007 -0.00087 0.00026 -0.00034 -0.00005 -0.00007 0.00027 -0.00020 0.00008 -0.00009 0.00001 0.00020 -0.00011 -0.00009 0.00013 -0.00066 0.00052 -0.00005 0.00017 -0.00012 0.00005 -0.00012 0.00007 0.00000 0.00022 -0.00022 0.00002 0.00006 -0.00008 -0.00002 0.00005 -0.00004 -0.00015 0.00002 0.00013 0.00021 0.00069 -0.00090 0.00007 -0.00016 -0.00033 -0.00004 0.00080 -0.00033 0.00025 -0.00034 -0.00011 -0.00019 0.00026 -0.00024 0.00009 -0.00035 -0.00065 -0.00038 -0.00074 -0.00047 -0.00106 -0.00044 -0.00097 -0.00035 0.00000 0.00047 -0.00009 0.00037 0.00089 0.00098 0.00063 0.00072 -0.00455 -0.00061 -0.00429 -0.00034 0.00174 0.00176 0.00115 0.00118 -0.00136 -0.00083 -0.00139 -0.00085 0.00143 -0.00005 0.00145 -0.00002 0.00033 -0.00017 0.00025 -0.00025 0.00124 0.00060 0.00075 0.00011 0.00025 0.00550 -0.00353 0.00172 0.00360 -0.00181 0.00421 -0.00120 -0.00114 -0.00104 -0.00031 0.00034 0.00044 0.00116 2.61181 1.91381 2.60192 1.89481 2.57981 2.06152 2.67995 1.86548 2.38125 2.39592 2.46310 2.74593 2.69572 2.75813 2.66525 2.83572 2.71984 2.69615 2.78603 2.71803 2.59955 2.93929 2.75100 2.07340 2.84042 2.08596 2.08586 2.07944 1.90121 1.87623 1.82784 1.96501 2.11096 2.04452 2.12770 2.06874 2.11101 2.10343 2.14162 2.03458 2.10699 2.04813 2.19227 2.04278 2.15858 2.03017 2.09443 2.14150 2.00458 2.13711 1.99974 2.09547 2.18798 2.14941 2.07507 2.05870 2.11930 2.12165 2.04224 2.09437 2.14395 2.04487 2.05693 2.05386 2.17239 1.93329 1.93395 1.89773 1.83782 1.93026 1.93075 -0.00012 3.14157 -3.14097 -0.00021 0.00007 -3.14153 3.13999 -0.00168 -0.00025 3.14107 3.14133 -0.00054 3.14100 -0.00070 -0.00058 3.14091 -3.14143 0.00025 0.00015 -3.14136 -3.14144 0.00101 0.00042 -3.14031 3.13955 0.00032 -0.00232 -3.14155 -3.14085 -0.00017 0.00085 3.14153 3.14151 -0.00008 0.00075 -3.14084 -3.14133 0.00025 -0.00065 3.14093 -0.00006 3.14152 3.14073 -0.00086 -3.14121 0.00003 0.00029 3.14153 0.00014 -3.13913 3.13947 0.00019 -3.13970 -0.00050 0.00223 3.14143 -2.12329 2.12681 0.00125 1.01832 -1.01477 -3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000627 0.000090 0.005974 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.466158e-06 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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 11 11 12 14 15 16 16 18 19 19 19 10 24 12 25 13 26 14 27 15 17 18 9 10 14 12 15 11 13 18 13 16 17 17 20 19 21 22 23 1.3822 1.0128 1.3767 1.0027 1.3651 1.092 1.4182 0.9872 1.2601 1.2678 1.3035 1.4531 1.4265 1.4595 1.4104 1.5007 1.4394 1.4269 1.4742 1.4385 1.3756 1.5553 1.4558 1.0972 1.5031 1.1039 1.1037 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 10 12 13 14 9 9 10 8 8 12 1 1 8 10 10 13 2 2 9 3 3 11 4 4 8 5 5 9 14 14 17 6 6 15 7 7 11 18 18 18 21 21 22 1 2 3 4 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 19 19 19 24 25 26 27 10 14 14 12 15 15 8 11 11 13 18 18 9 13 13 11 12 12 8 16 16 9 17 17 17 20 20 15 16 16 11 19 19 21 22 23 22 23 23 108.9812 107.4852 104.7469 112.5895 120.9535 117.1267 121.9198 118.5256 120.9568 120.5176 122.6942 116.5795 120.7263 117.3417 125.6453 117.0131 123.6806 116.3103 120.0091 122.696 114.8603 122.4437 114.5769 120.0487 125.3745 123.1511 118.8896 117.9593 121.4276 121.5584 117.014 120.0068 122.8379 117.1551 117.8413 117.6381 124.5206 110.7652 110.8161 108.7507 105.3013 110.55 110.6427 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 24 24 25 25 26 26 27 27 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 12 12 1 1 8 8 10 10 18 18 10 10 13 13 2 2 9 9 4 4 8 8 5 5 9 9 14 14 20 20 7 7 7 11 11 1 1 2 2 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 10 10 12 12 13 13 14 14 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 18 18 18 18 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 8 11 9 13 11 12 8 16 12 15 12 15 1 11 1 11 4 16 4 16 2 13 2 13 5 17 5 17 13 18 13 18 3 12 3 12 7 19 7 19 3 11 3 11 17 20 17 20 6 16 6 16 6 15 6 15 21 22 23 21 22 -0.0214 180.0187 -179.9583 -0.0011 -0.0105 -179.9822 179.9027 -0.0766 0.0228 179.9919 180.0271 -0.0038 180.027 -0.0147 0.0225 179.9808 -179.9906 -0.0126 0.0137 -180.0082 -180.0427 0.0016 -0.0119 -179.9676 180.1439 0.0533 0.1124 -179.9782 -180.0568 -0.1105 -0.0176 179.9287 180.0733 0.0429 0.1223 -179.9081 -180.067 0.0169 -0.1205 179.9634 -0.0225 180.0057 179.9363 -0.0355 -180.0491 -0.0326 -0.0261 179.9905 -0.0062 -180.1741 180.0804 -0.0875 -180.0978 0.0753 -0.1136 180.0594 -121.5902 121.9165 0.0894 58.326 -58.1672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 256.12419999999986 AuxInfo=1/0/N:19,16,18,14,17,11,8,9,15,10,13,12,7,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,16.1/rA:27OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s1s8;s10;s2s9;s3s11s12;s4s8;s5s9;s14;s6s15s16;s7s11;s18;s16;s19;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.518440 0.000000 4.748751 2.715361 0.000000 2.617145 6.154933 6.485409 0.000000 6.019714 2.611046 5.111082 5.477394 0.000000 6.343310 5.090451 7.212749 4.689966 2.647444 0.000000 3.311405 5.501052 3.358966 5.786290 7.192166 8.482898 0.000000 2.424917 3.700224 4.184357 2.485800 3.621076 4.106379 4.514397 0.000000 3.677870 2.418357 3.660824 3.760345 2.387100 3.664937 4.999748 1.403813 0.000000 1.367151 4.153529 3.666874 2.916708 4.789301 5.510484 3.237566 1.404105 2.406164 0.000000 2.357676 3.641768 2.391207 4.314469 5.040396 6.342972 2.358804 2.437539 2.780203 1.397847 0.000000 4.155526 1.364081 2.385178 4.929387 2.857879 4.828245 4.485956 2.444058 1.399896 2.789837 2.410276 0.000000 3.640835 2.365559 1.364673 5.148347 4.248169 6.059969 3.223387 2.819687 2.414684 2.418826 1.392058 1.392459 0.000000 2.904488 4.916704 5.658484 1.386380 4.091598 3.562314 5.659786 1.474208 2.498384 2.512766 3.795420 3.790997 4.293831 0.000000 4.908218 2.849458 4.866038 4.259803 1.221103 2.351565 6.447669 2.484357 1.474157 3.758919 4.254314 2.480945 3.759175 2.873469 0.000000 4.243753 5.169559 6.468155 2.322604 3.641411 2.367676 6.878824 2.467410 2.906164 3.740286 4.904428 4.305986 5.131757 1.339416 2.552410 0.000000 5.142622 4.349076 6.196172 3.696086 2.324054 1.221406 7.290268 2.885248 2.560148 4.289326 5.154067 3.839140 4.974811 2.446402 1.501154 1.473377 0.000000 2.754009 4.829798 2.802475 5.214028 6.475914 7.778811 1.244208 3.772010 4.240245 2.478024 1.460046 3.743266 2.464631 4.990370 5.714339 6.201755 6.578332 0.000000 3.475914 5.658436 3.522004 5.922707 7.349353 8.633568 2.383781 4.689389 5.173866 3.429135 2.583825 4.661706 3.415857 5.815781 6.610108 7.030307 7.445762 1.522057 0.000000 4.921213 6.227096 7.539722 2.567686 4.502461 2.622524 7.760456 3.467139 3.990640 4.638543 5.883214 5.390522 6.195553 2.128067 3.519703 1.084756 2.188278 7.116560 7.902727 0.000000 3.535335 5.343305 3.565207 5.690455 6.891243 8.139914 3.276791 4.405891 4.821051 3.336058 2.647576 4.377788 3.321889 5.496198 6.174188 6.629592 6.989674 2.162889 1.093580 7.497617 0.000000 3.446663 6.620011 4.560911 5.933412 8.127718 9.164843 2.701642 5.145090 5.856563 3.813034 3.280902 5.529908 4.334071 6.079553 7.285254 7.358544 7.960929 2.145831 1.092974 8.135393 1.777460 0.000000 4.513222 5.931757 3.498520 6.970250 7.900922 9.417979 2.697380 5.561424 5.860300 4.348935 3.284670 5.124516 3.804194 6.780331 7.285411 7.956994 8.251376 2.145804 1.092838 8.871504 1.777126 1.795567 0.000000 0.968430 5.974761 5.554815 1.763071 6.064915 5.974819 4.234747 2.475340 3.863365 1.937117 3.183388 4.621942 4.351250 2.416734 4.881367 3.717720 4.826713 3.719473 4.385813 4.235445 4.345434 4.282016 5.443999 0.000000 5.872656 0.972909 2.177312 6.842795 3.560807 6.063359 5.310089 4.357525 3.209358 4.544112 3.743104 1.913476 2.355490 5.680805 3.809727 6.054936 5.305132 4.703689 5.458566 7.125682 5.219981 6.484832 5.555425 6.450017 0.000000 4.686529 3.677657 0.970259 6.734446 6.007721 7.983682 2.718884 4.623358 4.351322 3.824753 2.433780 3.201576 1.937518 6.078490 5.660337 7.022800 6.911339 2.294126 2.903717 8.069099 3.181239 3.921166 2.710590 5.579182 3.135322 0.000000 3.559962 6.854064 7.393416 0.972468 5.848737 4.603465 6.738393 3.289991 4.435763 3.874895 5.270725 5.700450 6.042620 1.938123 4.666662 2.328665 3.800873 6.185815 6.866942 2.133908 6.599684 6.840635 7.922504 2.656930 7.603340 7.680405 0.000000 0.6334214 0.3004697 0.2118586 -18.75959 -18.75633 -10.02793 -10.01886 -10.01211 -10.00747 -10.00266 -9.98910 -9.98631 -9.95796 -9.95046 -9.94663 -9.92254 -9.92253 -1.05040 -1.04513 -1.01375 -1.01212 -0.99858 -0.99307 -0.96121 -0.83842 -0.78551 -0.74251 -0.71547 -0.70398 -0.67352 -0.63111 -0.62578 -0.59310 -0.57274 -0.55186 -0.53019 -0.52320 -0.49966 -0.48681 -0.46138 -0.45118 -0.44602 -0.44324 -0.42485 -0.41951 -0.40768 -0.39926 -0.39591 -0.39237 -0.37456 -0.37319 -0.37187 -0.36324 -0.36052 -0.35683 -0.34651 -0.33308 -0.32770 -0.32545 -0.29994 -0.26295 -0.23937 -0.23191 -0.22391 -0.20919 -0.19276 -0.14082 -0.11172 -0.07085 -0.05396 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22.68577 22.70257 22.73384 22.81513 41.45581 41.47274 41.49725 41.50340 41.52783 41.55185 41.56450 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85334 -18.84673 -18.81614 -18.81000 -18.79348 -18.75959 -18.75633 -10.02793 -10.01886 -10.01211 -10.00747 -10.00266 -9.98910 -9.98631 -9.95796 -9.95046 -9.94663 -9.92254 -9.92253 -1.05040 -1.04513 -1.01375 -1.01212 -0.99858 -0.99307 -0.96121 -0.83842 -0.78551 -0.74251 -0.71547 -0.70398 -0.67352 -0.63111 -0.62578 -0.59310 -0.57274 -0.55186 -0.53019 -0.52320 -0.49966 -0.48681 -0.46138 -0.45118 -0.44602 -0.44324 -0.42485 -0.41951 -0.40768 -0.39926 -0.39591 -0.39237 -0.37456 -0.37319 -0.37187 -0.36324 -0.36052 -0.35683 -0.34651 -0.33308 -0.32770 -0.32545 -0.29994 -0.26295 -0.23937 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0.97745 0.76680 0.80128 -0.12967 -0.04787 0.19329 1.17445 0.81362 0.78797 0.35289 0.92990 0.89438 0.71770 0.21334 0.10342 0.16936 1.17423 0.81398 0.73927 0.58133 0.92195 0.92150 0.83616 0.03778 0.31387 0.27457 1.17448 0.81375 0.79062 0.32879 0.88611 0.93100 0.71510 0.07357 0.10595 0.16466 1.17457 0.81370 0.78773 0.41784 0.91295 0.67374 0.89372 0.12079 0.20362 0.02247 1.17418 0.81426 0.73249 0.68001 0.92560 0.94168 0.88280 0.18527 0.23772 0.14387 0.51250 0.24061 0.51138 0.24521 0.50348 0.21536 0.50792 0.24699 0.47279 0.11149 0.48450 0.12463 0.48325 0.11848 0.47756 0.12303 5.2834 4.1447 2.4308 7.1415 -126.4908 -95.7931 -109.1661 -28.4745 10.9868 1.8139 -16.0075 14.6902 1.3172 -28.4745 10.9868 1.8139 121.7482 50.9773 -3.7593 -12.7881 27.4845 40.2280 -16.2239 -6.3895 -2.7605 6.8616 -4579.4984 -1487.0156 -229.9752 -244.9218 156.3521 -210.9548 -1.8520 -20.1215 -2.7756 -904.6275 -733.4863 -342.0448 28.7972 -6.5781 13.3310 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 0 256.12419999999986 AuxInfo=1/0/N:19,16,18,14,17,11,8,9,15,10,13,12,7,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,16.1/rA:27OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s1s8;s10;s2s9;s3s11s12;s4s8;s5s9;s14;s6s15s16;s7s11;s18;s16;s19;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.613962 0.000000 4.848334 2.622623 0.000000 2.501490 6.155612 6.416677 0.000000 6.173966 2.698056 5.119005 5.567474 0.000000 6.493471 5.297561 7.331561 4.813088 2.798155 0.000000 4.213840 4.902274 2.419688 6.472397 7.080439 8.818269 0.000000 2.464890 3.753937 4.186196 2.421482 3.731313 4.247843 4.868478 0.000000 3.786131 2.457266 3.665740 3.745245 2.430679 3.773830 5.060509 1.453114 0.000000 1.382212 4.233840 3.724944 2.804785 4.933315 5.673505 3.732262 1.426545 2.505787 0.000000 2.400573 3.723551 2.450298 4.244150 5.208927 6.559659 2.380570 2.491015 2.909397 1.439391 0.000000 4.242028 1.376737 2.363046 4.882765 2.910371 4.968718 4.170851 2.461323 1.410372 2.860417 2.511470 0.000000 3.691811 2.391703 1.365134 5.065922 4.346898 6.229810 2.733603 2.823924 2.467341 2.448354 1.426872 1.438492 0.000000 2.945834 4.941514 5.643722 1.418245 4.149906 3.632589 6.210729 1.459547 2.485135 2.523305 3.839010 3.773360 4.282868 0.000000 5.035163 2.939592 4.889983 4.307688 1.260129 2.449190 6.521097 2.570410 1.500679 3.880207 4.410072 2.527989 3.847936 2.890571 0.000000 4.320868 5.245763 6.492301 2.420224 3.708674 2.393373 7.387835 2.519362 2.923508 3.808089 5.009716 4.333319 5.179812 1.375596 2.570070 0.000000 5.253625 4.490367 6.261580 3.767414 2.429150 1.267770 7.607907 2.980096 2.619110 4.405758 5.317490 3.921895 5.085265 2.469821 1.555338 1.455803 0.000000 2.917210 4.859819 2.838640 5.237298 6.634461 8.023574 1.303458 3.878425 4.379736 2.591974 1.474204 3.822796 2.473870 5.114211 5.880011 6.369373 6.774298 0.000000 2.772416 6.280138 4.339115 5.273812 7.809926 8.837936 2.403333 4.590107 5.434106 3.165585 2.635157 5.139461 3.891464 5.547938 6.912888 6.900953 7.570201 1.503096 0.000000 4.964262 6.325243 7.570663 2.676041 4.599114 2.643067 8.354672 3.510894 4.020649 4.685652 5.975470 5.430327 6.245259 2.162367 3.559905 1.097166 2.184973 7.276044 7.663886 0.000000 2.513041 6.588995 4.864386 4.907546 7.897862 8.709201 3.145370 4.524369 5.503678 3.147067 2.945607 5.384118 4.264611 5.321281 6.931193 6.677451 7.452434 2.157443 1.103935 7.366998 0.000000 2.511949 6.588239 4.865470 4.905209 7.896526 8.706860 3.147549 4.522374 5.501849 3.145535 2.945288 5.383012 4.264422 5.318972 6.929149 6.674953 7.449815 2.157883 1.103674 7.364461 1.754942 0.000000 3.863421 6.976388 4.761636 6.362566 8.721356 9.888936 2.464045 5.646106 6.395997 4.230057 3.512886 5.947611 4.599136 6.643872 7.890300 7.992243 8.622430 2.129182 1.100359 8.763817 1.811701 1.812502 0.000000 1.012765 6.062166 5.657180 1.602536 6.183044 6.058386 5.212851 2.494027 3.939635 1.961334 3.254075 4.691591 4.408180 2.425803 4.965278 3.744338 4.878801 3.922003 3.730017 4.219833 3.361767 3.360187 4.802447 0.000000 5.925934 1.002684 2.020150 6.810126 3.684617 6.298487 4.431532 4.389226 3.254095 4.584335 3.765731 1.931401 2.339428 5.694005 3.922093 6.135114 5.464288 4.649276 6.135157 7.226025 6.538334 6.538236 6.695727 6.508394 0.000000 4.728578 3.702354 1.091965 6.645367 6.117314 8.171827 1.410861 4.637929 4.419264 3.846986 2.418200 3.260065 1.953171 6.082381 5.764147 7.085738 7.037973 2.190847 3.612869 8.129718 4.241295 4.243433 3.852924 5.646672 3.101668 0.000000 3.416853 6.941987 7.370945 0.987170 6.038444 4.810216 7.455313 3.285358 4.491731 3.790513 5.229862 5.724498 6.012924 2.015321 4.801281 2.501890 3.954146 6.212305 6.174631 2.325531 5.757869 5.755013 7.250240 2.447847 7.655575 7.626934 0.000000 0.6224160 0.2940033 0.1999271 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= 201 201 201 201 201 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44974 LenC2= 7566 LenP2D= 25308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.10D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -987.000518241262 -986.839913140283 0.160605100978 -984.263370539662 2.576542600621 -987.061636058158 -2.798265518496 -987.362984385808 -0.301348327650 -987.391661343744 -0.028676957936 -987.403758097083 -0.012096753339 -987.406288387487 -0.002530290404 -987.406768403561 -0.000480016074 -987.406948588579 -0.000180185018 -987.407045900045 -0.000097311465 -987.407089115040 -0.000043214996 -987.407099763542 -0.000010648502 -987.407064304787 0.000035458755 -987.407064254998 0.000000049789 -987.407064480093 -0.000000225095 -987.407064605810 -0.000000125717 -987.407064639193 -0.000000033383 -987.407064640199 -0.000000001006 -987.407064640326 -0.000000000127 -987.407064640357 -0.000000000030 -987.407064640371 -0.000000000015 -987.407064640 22 9.845710380818e+02 -5.186194726297e+03 1.778009488156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886745. IVT= 148796 IEndB= 148796 NGot= 4160749568 MDV= 3933297592 LenX= 3933297592 LenY= 3933254715 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07865555e+00 1.63064018e+00 9.56333581e-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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.031676530 -0.003635610 0.001161339 -0.018531313 -0.006892581 0.000397852 -0.005660281 -0.031583266 0.002133179 0.033829566 0.002117997 -0.000467492 -0.018758778 -0.059872557 0.000461507 -0.065855060 -0.011651178 0.000861660 0.011019372 -0.000945439 -0.026875223 0.002964363 0.024698429 -0.000107471 -0.017801817 -0.010516173 0.000038383 -0.006207111 0.008279941 -0.000861048 -0.015982518 -0.003365319 0.003987343 -0.005891126 -0.006816437 0.000061855 0.009983151 0.033339612 -0.000596512 0.012812280 -0.014552056 0.000306618 0.022525245 0.026537443 -0.000270348 -0.030798304 -0.027400100 0.000447374 0.039028748 0.042890246 -0.000923756 0.027402626 0.014501787 0.013246148 -0.016782783 -0.004538919 0.003853451 -0.006856980 0.005810733 0.000011481 -0.001831185 -0.000030279 0.007015358 0.005248164 0.004514692 -0.000719388 0.009231624 -0.001549149 0.000699456 -0.019869833 0.022326719 -0.000167549 0.015777031 -0.014510337 -0.000408855 0.017781592 -0.000178989 -0.003210297 -0.008453203 0.013020788 -0.000075065 0.065855060 0.017871852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.468767848689 -987.468847231404 -0.000079382715 -987.468841336029 0.000005895375 -987.468848341787 -0.000007005758 -987.468848424656 -0.000000082870 -987.468848567478 -0.000000142822 -987.468848579783 -0.000000012305 -987.468848580152 -0.000000000369 -987.468848580322 -0.000000000170 -987.468848580328 -0.000000000006 -987.468848580363 -0.000000000035 -987.468848580 11 9.831828833841e+02 -5.148782525194e+03 1.760198145469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886745. IVT= 148796 IEndB= 148796 NGot= 4160749568 MDV= 3933297592 LenX= 3933297592 LenY= 3933254715 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13225 0.85947 0.94378 0.90030 1.21103 1.00195 1.25756 0.39019 0.21448 0.50004 1.13234 0.85934 0.95669 0.90061 1.18182 0.99824 1.26538 0.35213 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0.78386 0.42764 0.90079 0.87325 0.70492 0.20394 0.10770 0.17070 1.17427 0.81404 0.74000 0.56955 0.90340 0.92069 0.83575 0.06961 0.26189 0.27299 1.17457 0.81383 0.78658 0.36937 0.86331 0.91055 0.71543 0.05428 0.07521 0.17331 1.17468 0.81376 0.79530 0.33926 0.89782 0.88141 0.66169 0.05331 -0.00556 0.14713 1.17417 0.81424 0.72919 0.71173 0.93069 0.88691 0.93149 0.19194 0.14812 0.21493 0.50581 0.24803 0.49973 0.23918 0.49984 0.23901 0.50580 0.24225 0.44698 0.12648 0.46369 0.13303 0.41680 0.17779 0.46695 0.12839 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 O O O O O O O C C C C C C C C C C C C H H H H H H H H -0.411052 -0.355482 -0.433577 -0.560255 -0.103856 -0.174730 -0.333945 0.327827 0.229292 -0.094973 0.183108 -0.062780 -0.072289 0.354332 -0.161050 -0.562171 0.063578 0.241195 -0.733413 0.246159 0.261098 0.261149 0.251953 0.426535 0.403283 0.405412 0.404654 0.00000 2.05131546e+00 2.82751694e+00 6.73443077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2139 7.1868 1.7117 9.0424 -137.2360 -94.9952 -107.6554 -14.4102 -4.9165 1.2485 -23.9404 18.3003 5.6401 -14.4102 -4.9165 1.2485 115.0975 103.2974 -27.0121 -12.5045 88.2193 14.2537 -1.6385 11.1572 3.9555 5.5128 -5031.4457 -1578.6959 -198.6017 81.7424 -274.8641 -146.3999 -96.5605 -191.4430 -136.3999 -1003.0256 -726.7509 -352.3763 -39.2967 -104.8867 30.0558 0 -987.4688486 5.369E-9 1.186E-4 -17.7991285,13.6058437,4.1932848,-10.713662,-3.6552686,0.9282528 C01[X(C12H8O7)] 2.0513155 2.8275169 0.6734431 @ 0.000122809 -0.000052719 -0.000024751 -0.000057152 -0.000066426 -0.000035429 0.000508446 0.000147174 0.000079902 0.000042905 -0.000102184 0.000011084 0.000029745 0.000028053 -0.000050112 -0.000115948 -0.000004707 -0.000133515 0.000020557 0.000031216 0.000003922 -0.000064758 -0.000032780 -0.000054569 -0.000024321 0.000005986 -0.000023920 0.000053838 0.000070230 0.000083978 -0.000138468 -0.000031079 -0.000135074 0.000156477 0.000018896 0.000056469 -0.000037304 0.000108172 0.000037474 0.000062906 0.000093661 -0.000008353 0.000000206 -0.000055516 0.000005973 -0.000059949 -0.000031028 -0.000134112 0.000109328 0.000013594 0.000313335 0.000182535 -0.000047022 0.000196258 -0.000056141 -0.000046940 0.000128243 -0.000020585 0.000018616 0.000004343 -0.000080860 0.000030726 -0.000047379 -0.000038373 0.000095506 -0.000055331 0.000009675 -0.000023942 -0.000082690 -0.000015027 -0.000012511 -0.000009579 0.000002430 0.000016486 -0.000004060 -0.000586804 -0.000188040 -0.000120551 -0.000006168 0.000016579 -0.000001559 256.12419999999986 AuxInfo=1/0/N:19,16,18,14,17,11,8,9,15,10,13,12,7,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,16.1/rA:27OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s1s8;s10;s2s9;s3s11s12;s4s8;s5s9;s14;s6s15s16;s7s11;s18;s16;s19;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000077307 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H8O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.12419999999986 0 1 AuxInfo=1/0/N:19,16,18,14,17,11,8,9,15,10,13,12,7,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,16.1/rA:27OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s1s8;s10;s2s9;s3s11s12;s4s8;s5s9;s14;s6s15s16;s7s11;s18;s16;s19;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31307.inp" -scrdir="/scratch/" chk=000077307-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 000077307 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000607 0.000127 0.010740 0.002342 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.937040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.9326651526 206 488 206 68 68 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 27 27 27 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 0 256.12419999999986 AuxInfo=1/0/N:19,16,18,14,17,11,8,9,15,10,13,12,7,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,16.1/rA:27OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s1s8;s10;s2s9;s3s11s12;s4s8;s5s9;s14;s6s15s16;s7s11;s18;s16;s19;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.613962 0.000000 4.848334 2.622623 0.000000 2.501489 6.155612 6.416676 0.000000 6.173966 2.698056 5.119004 5.567474 0.000000 6.493472 5.297561 7.331561 4.813089 2.798155 0.000000 4.213840 4.902274 2.419688 6.472396 7.080438 8.818269 0.000000 2.464890 3.753938 4.186196 2.421482 3.731312 4.247843 4.868478 0.000000 3.786131 2.457266 3.665740 3.745244 2.430679 3.773831 5.060508 1.453114 0.000000 1.382212 4.233840 3.724944 2.804784 4.933314 5.673505 3.732262 1.426545 2.505787 0.000000 2.400573 3.723551 2.450298 4.244150 5.208927 6.559659 2.380569 2.491015 2.909397 1.439391 0.000000 4.242027 1.376738 2.363046 4.882764 2.910370 4.968718 4.170851 2.461322 1.410371 2.860416 2.511470 0.000000 3.691811 2.391703 1.365134 5.065921 4.346897 6.229810 2.733603 2.823924 2.467341 2.448354 1.426872 1.438491 0.000000 2.945834 4.941515 5.643723 1.418245 4.149906 3.632590 6.210729 1.459548 2.485136 2.523305 3.839011 3.773360 4.282868 0.000000 5.035163 2.939593 4.889983 4.307688 1.260128 2.449190 6.521097 2.570410 1.500680 3.880207 4.410073 2.527989 3.847936 2.890571 0.000000 4.320868 5.245763 6.492301 2.420224 3.708673 2.393373 7.387835 2.519362 2.923508 3.808088 5.009717 4.333319 5.179812 1.375595 2.570070 0.000000 5.253626 4.490367 6.261580 3.767414 2.429150 1.267771 7.607907 2.980097 2.619110 4.405758 5.317491 3.921895 5.085265 2.469821 1.555338 1.455803 0.000000 2.917210 4.859819 2.838640 5.237297 6.634460 8.023574 1.303458 3.878425 4.379735 2.591973 1.474203 3.822796 2.473871 5.114211 5.880011 6.369372 6.774298 0.000000 2.772415 6.280137 4.339115 5.273811 7.809925 8.837936 2.403332 4.590107 5.434105 3.165585 2.635156 5.139461 3.891464 5.547938 6.912888 6.900952 7.570201 1.503096 0.000000 4.964262 6.325242 7.570662 2.676041 4.599113 2.643068 8.354672 3.510894 4.020649 4.685651 5.975470 5.430326 6.245258 2.162366 3.559904 1.097165 2.184973 7.276043 7.663885 0.000000 2.513041 6.588995 4.864387 4.907545 7.897861 8.709202 3.145371 4.524369 5.503678 3.147068 2.945608 5.384119 4.264612 5.321282 6.931194 6.677451 7.452435 2.157443 1.103936 7.366997 0.000000 2.511948 6.588240 4.865471 4.905209 7.896525 8.706861 3.147550 4.522373 5.501849 3.145535 2.945288 5.383013 4.264423 5.318972 6.929150 6.674952 7.449816 2.157883 1.103674 7.364460 1.754942 0.000000 3.863421 6.976388 4.761636 6.362566 8.721355 9.888937 2.464045 5.646105 6.395997 4.230057 3.512885 5.947611 4.599136 6.643872 7.890300 7.992243 8.622430 2.129182 1.100360 8.763817 1.811702 1.812502 0.000000 1.012765 6.062166 5.657180 1.602536 6.183044 6.058386 5.212851 2.494027 3.939634 1.961334 3.254075 4.691591 4.408179 2.425803 4.965278 3.744337 4.878801 3.922003 3.730016 4.219832 3.361767 3.360187 4.802447 0.000000 5.925934 1.002683 2.020150 6.810126 3.684616 6.298487 4.431532 4.389226 3.254095 4.584335 3.765731 1.931401 2.339428 5.694005 3.922093 6.135114 5.464288 4.649277 6.135157 7.226024 6.538335 6.538237 6.695728 6.508394 0.000000 4.728578 3.702354 1.091965 6.645366 6.117313 8.171827 1.410861 4.637929 4.419263 3.846986 2.418200 3.260065 1.953172 6.082381 5.764147 7.085737 7.037973 2.190847 3.612869 8.129717 4.241296 4.243434 3.852924 5.646672 3.101668 0.000000 3.416854 6.941988 7.370945 0.987171 6.038443 4.810216 7.455313 3.285359 4.491732 3.790514 5.229862 5.724498 6.012924 2.015321 4.801281 2.501890 3.954147 6.212305 6.174631 2.325531 5.757869 5.755013 7.250241 2.447847 7.655575 7.626934 0.000000 C12H8O7 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 0 256.12419999999986 AuxInfo=1/0/N:19,16,18,14,17,11,8,9,15,10,13,12,7,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,16.1/rA:27OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s1s8;s10;s2s9;s3s11s12;s4s8;s5s9;s14;s6s15s16;s7s11;s18;s16;s19;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6224160 0.2940033 0.1999271 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44974 LenC2= 7566 LenP2D= 25308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.10D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -987.063775406304 -986.909541755465 0.154233650839 -984.828081326037 2.081460429428 -987.027088838833 -2.199007512795 -987.405633811662 -0.378544972829 -987.431904830568 -0.026271018906 -987.464548202359 -0.032643371791 -987.468260329946 -0.003712127587 -987.468688928140 -0.000428598194 -987.468791869069 -0.000102940929 -987.468823666584 -0.000031797515 -987.468841857208 -0.000018190624 -987.468852986155 -0.000011128947 -987.468854016425 -0.000001030271 -987.468882878504 -0.000028862079 -987.468882475757 0.000000402747 -987.468883067509 -0.000000591752 -987.468883147009 -0.000000079500 -987.468883196530 -0.000000049521 -987.468883206958 -0.000000010428 -987.468883207250 -0.000000000292 -987.468883207329 -0.000000000079 -987.468883207373 -0.000000000044 -987.468883207332 0.000000000041 -987.468883207 24 9.831826998708e+02 -5.148782181691e+03 1.760197933460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887081. IVT= 149132 IEndB= 149132 NGot= 4160749568 MDV= 3933297256 LenX= 3933297256 LenY= 3933254379 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749088 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746178. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.12D-14 1.19D-09 XBig12= 2.13D+03 3.55D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 6.91D+02 4.69D+00. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 3.27D+00 1.79D-01. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 3.46D-03 7.28D-03. 75 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 8.48D-07 8.40D-05. 24 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 7.63D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 2.28D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 425 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.484 4.086 187.574 0.011 0.009 63.903 808.711 24.775 458.371 0.056 0.046 98.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1351.700S Fri Jun 9 20:04:23 2017 -18.86449 -18.82030 -18.81847 -18.81757 -18.80443 -18.76780 -18.75829 -10.03685 -10.02879 -10.02360 -10.01928 -10.00831 -10.00170 -9.99379 -9.96558 -9.96530 -9.96210 -9.93417 -9.91950 -1.04118 -1.02811 -1.00548 -1.00247 -0.97534 -0.96848 -0.94104 -0.82782 -0.77921 -0.73844 -0.71142 -0.69786 -0.66578 -0.62990 -0.61124 -0.58265 -0.56430 -0.55131 -0.53083 -0.50863 -0.49355 -0.48049 -0.45788 -0.45530 -0.44506 -0.43296 -0.42081 -0.41137 -0.40926 -0.40659 -0.40035 -0.38476 -0.37962 -0.37230 -0.36622 -0.35939 -0.35440 -0.35438 -0.33711 -0.33249 -0.32196 -0.32117 -0.30243 -0.26648 -0.25817 -0.24216 -0.22731 -0.21042 -0.19624 -0.15345 -0.12280 -0.07619 -0.04130 -0.01981 -0.01640 0.02669 0.03704 0.04758 0.06980 0.08369 0.09638 0.11350 0.12225 0.13187 0.13430 0.14340 0.15176 0.16147 0.16243 0.16432 0.17701 0.19184 0.19430 0.21148 0.21545 0.22496 0.22960 0.23716 0.24814 0.25387 0.25740 0.26668 0.28175 0.28374 0.28575 0.29276 0.30225 0.30635 0.32083 0.33278 0.33433 0.33566 0.35168 0.36061 0.36423 0.37747 0.38726 0.38900 0.39667 0.40105 0.40234 0.43053 0.43387 0.45604 0.46245 0.46723 0.47846 0.49785 0.50519 0.50759 0.51455 0.52124 0.54042 0.55266 0.56828 0.58371 0.58717 0.62764 0.63659 0.64199 0.66615 0.67015 0.69123 0.70165 0.71143 0.72709 0.72885 0.73404 0.75550 0.76760 0.79414 0.79780 0.82330 0.83945 0.84141 0.85142 0.86092 0.87847 0.91959 0.95744 0.97351 0.97779 0.99907 1.01546 1.02290 1.03808 1.04550 1.05806 1.06860 1.08539 1.09281 1.11597 1.13296 1.14739 1.16182 1.18322 1.19675 1.21443 1.26699 1.30895 1.38389 1.60649 1.62664 1.67587 1.69293 1.73954 1.76658 1.78146 22.19110 22.44601 22.48404 22.51421 22.55790 22.56763 22.60228 22.61823 22.66223 22.69597 22.70907 22.76255 41.44112 41.48389 41.49827 41.51650 41.52576 41.53807 41.55818 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 O O O O O O O C C C C C C C C C C C C H H H H H H H H -0.411022 -0.355503 -0.433560 -0.560298 -0.103919 -0.174717 -0.333960 0.328087 0.229107 -0.095049 0.182668 -0.062652 -0.072277 0.354356 -0.160710 -0.562230 0.063540 0.241277 -0.733454 0.246206 0.261109 0.261154 0.251959 0.426539 0.403277 0.405409 0.404665 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 O O O O O O O C C C C C C C C C C C C 0.015517 0.047774 -0.028151 -0.155634 -0.103919 -0.174717 -0.333960 0.328087 0.229107 -0.095049 0.182668 -0.062652 -0.072277 0.354356 -0.160710 -0.316024 0.063540 0.241277 0.040768 0.00000 -1.94461100e+00 2.97934744e+00 1.55722318e-03 2.89484264e+02 4.08649301e+00 1.87573918e+02 1.12761532e-02 8.93803663e-03 6.39029170e+01 -0.0006 -0.0003 0.0005 1.7650 6.4866 9.4822 36.5209 45.7590 87.4482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5115 45.7083 87.4402 90.0237 159.4525 169.0135 176.2385 189.7375 194.6311 255.0468 297.8743 306.4522 343.4467 349.3224 370.4534 385.4858 391.2228 404.9994 416.8458 416.9616 443.5295 450.0807 475.7916 513.5179 538.2025 564.0173 582.8010 615.9811 617.3237 652.4057 692.5073 701.4666 728.0941 773.7861 788.0703 796.7120 825.1950 869.1175 884.6371 907.2969 987.1966 1030.2939 1061.3752 1073.5637 1121.8764 1148.2792 1163.6395 1177.8455 1220.3204 1232.4042 1268.7594 1305.8317 1328.4754 1356.4741 1378.2703 1387.4545 1405.9341 1431.7819 1434.8649 1450.5396 1523.9039 1545.8608 1549.3894 1564.3675 1594.5167 1615.2152 1630.0445 2167.2626 3005.0798 3088.2861 3130.7374 3134.5573 3144.7397 3385.1445 3607.8853 12.4430 5.2585 6.8879 5.8231 10.3116 3.9034 1.4660 6.3274 3.5452 5.9923 6.5592 6.8525 5.5247 11.4583 5.3218 8.3941 4.0598 5.6509 6.2929 1.7700 6.7751 3.4093 12.1519 8.2030 4.4282 8.3955 4.5329 1.2038 4.6314 4.8424 4.7917 6.5007 6.9268 2.2377 1.3931 5.9651 2.4302 3.9789 6.3690 7.5669 1.9974 1.7603 3.6263 6.4052 1.0588 1.8460 2.5820 2.5339 3.5885 2.1489 3.6843 3.0479 3.2222 5.0479 2.1558 1.3723 2.8481 1.2892 1.0481 5.2734 2.9335 7.4182 3.8064 8.1277 3.8524 8.0003 5.9429 1.0802 1.0365 1.0944 1.0923 1.1025 1.0665 1.0636 1.0665 0.0098 0.0065 0.0310 0.0278 0.1545 0.0657 0.0268 0.1342 0.0791 0.2297 0.3429 0.3792 0.3840 0.8238 0.4303 0.7349 0.3661 0.5461 0.6443 0.1813 0.7853 0.4069 1.6208 1.2745 0.7557 1.5736 0.9071 0.2691 1.0399 1.2144 1.3539 1.8846 2.1635 0.7894 0.5098 2.2309 0.9750 1.7708 2.9366 3.6700 1.1469 1.1009 2.4069 4.3495 0.7852 1.4341 2.0599 2.0712 3.1485 1.9229 3.4944 3.0621 3.3505 5.4724 2.4128 1.5564 3.3169 1.5572 1.2714 6.5373 4.0138 10.4446 5.3838 11.7192 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