Gaussian 09 GINC-KIMIK2063 CBGUSER 000139522 EM64L-G09RevD.01 15-Jul-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 172.09389999999996 0 1 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,8.3,9.3,11.1,12.1/rA:25OOO1O1CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s5;s6;s7;s7;s8;s8;s9;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29499.inp" -scrdir="/scratch/" chk=000139522.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 000139522 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 13 13 13 11 13 12 22 11 12 6 7 11 14 8 12 15 9 16 17 10 18 19 10 20 21 23 24 25 1.3634 1.4311 1.3547 0.981 1.2236 1.2217 1.5343 1.5358 1.503 1.0993 1.5358 1.5029 1.0985 1.4986 1.0979 1.0965 1.4987 1.0975 1.097 1.3383 1.0862 1.0863 1.0941 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 16 6 6 6 10 10 18 7 7 10 8 8 9 1 1 3 2 2 4 1 1 1 23 23 24 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 22 7 11 14 11 14 14 8 12 15 12 15 15 9 16 17 16 17 17 10 18 19 18 19 19 10 20 20 9 21 21 3 5 5 4 6 6 23 24 25 24 25 25 115.448 111.934 113.5413 109.2731 110.529 110.5657 107.0287 105.5909 113.5337 109.2963 111.7324 110.5635 106.0401 105.3387 114.4306 108.7273 111.2007 107.071 109.1138 105.8654 114.415 109.0348 110.4158 107.3407 108.8655 106.426 123.5224 117.3941 119.0835 123.5264 117.3903 119.0833 126.4145 109.5337 124.0517 125.0037 112.3808 122.6155 110.2232 110.2517 108.1133 110.7158 108.7343 108.7354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 22 22 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 7 7 14 14 5 5 5 12 12 12 15 15 15 5 5 8 8 15 15 5 5 16 16 17 17 6 6 18 18 19 19 7 7 20 20 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 13 13 13 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 3 5 23 24 25 4 6 8 12 15 8 12 15 8 12 15 9 16 17 9 16 17 9 16 17 1 3 1 3 1 3 10 18 19 10 18 19 10 18 19 2 4 2 4 2 4 10 20 10 20 10 20 9 21 9 21 9 21 8 21 8 21 0.0037 179.9758 61.317 -61.2122 -179.9565 0.0081 -179.898 -48.5509 75.394 -168.4209 75.3848 -160.6703 -44.4852 -168.8318 -44.8869 71.2982 35.8982 -83.7354 160.0896 -87.332 153.0344 36.8594 158.14 38.5064 -77.6686 57.9026 -122.1245 -176.4272 3.5457 -60.9962 118.9767 35.9665 -84.2234 159.187 -87.2868 152.5233 35.9337 159.0208 38.8309 -77.7587 87.7936 -92.1151 -146.531 33.5603 -32.3943 147.697 -11.4049 168.5843 109.1517 -70.8591 -136.7009 43.2883 -11.4793 168.4548 109.6496 -70.4163 -135.5314 44.4027 -1.1348 178.9322 178.8762 -1.0568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4979 LenP2D= 17429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.92D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00144 0.00349 0.00586 0.01246 0.01312 0.01338 0.01824 0.02184 0.02322 0.03093 0.03457 0.03997 0.04074 0.04215 0.04958 0.05169 0.05211 0.05562 0.05815 0.06051 0.06339 0.09161 0.09366 0.09689 0.10102 0.10214 0.10748 0.14194 0.15175 0.15604 0.15962 0.16002 0.16065 0.16081 0.16242 0.17549 0.19813 0.21750 0.22163 0.24079 0.25140 0.26581 0.27292 0.28119 0.28368 0.28876 0.31686 0.32376 0.32725 0.33757 0.33830 0.33904 0.34038 0.34086 0.34245 0.34338 0.34386 0.34486 0.34968 0.35247 0.35923 0.40226 0.45397 0.51106 0.52695 0.55543 0.89984 0.94154 RFO step: Lambda=-4.26594226D-08. 1 2 3 0.00123424 0.00000156 0.00000000 0.00000124 0.00000080 0.00000080 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 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 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 2.64743 2.80404 2.66048 1.88134 2.36358 2.36075 2.94556 2.92740 2.89610 2.09408 2.92603 2.88600 2.09471 2.86805 2.09496 2.08989 2.86826 2.09464 2.08952 2.56683 2.07528 2.07507 2.08381 2.08404 2.07674 2.01687 1.89816 1.94978 1.96219 1.88526 1.93254 1.89329 1.83533 1.95148 1.96088 1.88255 1.93331 1.89518 1.83486 1.96418 1.90608 1.89811 1.91989 1.91458 1.85783 1.96041 1.90280 1.90186 1.92163 1.91447 1.85982 2.15984 2.03533 2.08801 2.15759 2.03714 2.08845 2.13174 1.95204 2.19764 2.11233 1.95858 2.21062 1.92293 1.92263 1.82928 1.90418 1.94245 1.94162 -0.01015 3.07107 1.04890 -1.05276 3.14023 -0.00666 3.07695 -1.00666 1.17985 -3.08916 1.17850 -2.91817 -0.90399 -3.08755 -0.90104 1.11314 0.72480 -1.41261 2.84984 -1.47670 2.66907 0.64833 2.80093 0.66351 -1.35722 0.55185 -2.65288 2.74640 -0.45832 -1.49521 1.58326 0.74357 -1.39120 2.86860 -1.45810 2.69032 0.66693 2.81859 0.68382 -1.33957 0.59549 -2.60803 2.79191 -0.41161 -1.44735 1.63230 -0.22408 2.91507 1.90553 -1.23851 -2.33974 0.79941 -0.24211 2.89552 1.88195 -1.26360 -2.35994 0.77769 -0.02542 3.12025 3.11869 -0.01883 0.00004 -0.00006 0.00000 0.00002 0.00004 0.00006 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00036 0.00016 0.00007 -0.00001 -0.00003 -0.00029 -0.00010 -0.00001 -0.00001 0.00006 0.00014 0.00009 0.00005 0.00001 0.00002 0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 0.00005 -0.00010 -0.00010 -0.00010 0.00010 0.00003 0.00011 -0.00003 0.00010 0.00024 0.00011 -0.00007 0.00001 -0.00043 -0.00012 -0.00009 0.00021 0.00009 -0.00003 -0.00005 0.00007 0.00024 -0.00008 -0.00015 0.00002 -0.00011 -0.00009 0.00002 0.00007 0.00003 -0.00015 0.00012 -0.00010 -0.00015 0.00023 -0.00005 -0.00005 0.00010 0.00015 0.00007 0.00014 -0.00015 -0.00009 -0.00011 0.00021 -0.00009 -0.00051 -0.00046 -0.00045 -0.00024 -0.00036 -0.00017 0.00000 -0.00032 -0.00029 -0.00012 -0.00044 -0.00031 -0.00014 -0.00046 0.00093 0.00096 0.00095 0.00111 0.00115 0.00114 0.00106 0.00110 0.00109 0.00218 0.00185 0.00199 0.00167 0.00212 0.00180 -0.00070 -0.00073 -0.00068 -0.00104 -0.00107 -0.00102 -0.00050 -0.00052 -0.00048 -0.00128 -0.00142 -0.00102 -0.00115 -0.00128 -0.00141 -0.00088 -0.00115 -0.00102 -0.00128 -0.00105 -0.00131 0.00086 0.00112 0.00111 0.00137 0.00090 0.00117 -0.00001 -0.00028 0.00026 -0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00005 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00012 -0.00002 -0.00001 0.00007 0.00006 -0.00002 0.00004 0.00002 -0.00005 -0.00011 0.00012 -0.00008 -0.00004 -0.00004 0.00010 -0.00004 0.00011 0.00002 -0.00003 -0.00012 0.00006 0.00004 0.00002 -0.00002 0.00005 -0.00003 0.00007 -0.00004 -0.00003 0.00003 -0.00014 0.00012 0.00000 0.00013 -0.00012 0.00000 0.00006 0.00000 -0.00007 0.00002 -0.00001 -0.00019 0.00003 -0.00045 -0.00041 -0.00043 0.00012 0.00028 0.00000 -0.00005 0.00014 -0.00008 -0.00013 0.00005 -0.00009 -0.00014 0.00005 0.00023 0.00018 0.00009 0.00037 0.00032 0.00023 0.00027 0.00022 0.00013 0.00053 0.00075 0.00048 0.00070 0.00058 0.00080 -0.00026 -0.00034 -0.00028 -0.00026 -0.00034 -0.00029 -0.00032 -0.00040 -0.00034 -0.00032 -0.00015 -0.00035 -0.00017 -0.00044 -0.00026 -0.00023 -0.00027 -0.00026 -0.00031 -0.00009 -0.00014 0.00024 0.00029 0.00026 0.00032 0.00035 0.00040 0.00000 -0.00005 0.00004 -0.00001 0.00021 -0.00035 0.00012 0.00006 0.00000 0.00002 -0.00025 -0.00010 -0.00002 0.00001 0.00006 0.00012 0.00005 0.00004 0.00000 -0.00002 0.00000 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00005 0.00001 0.00008 -0.00012 -0.00007 -0.00021 0.00008 0.00002 0.00018 0.00003 0.00008 0.00029 0.00013 -0.00013 -0.00010 -0.00031 -0.00020 -0.00013 0.00016 0.00019 -0.00008 0.00006 0.00009 0.00021 -0.00020 -0.00008 0.00006 -0.00009 -0.00011 0.00006 0.00004 0.00010 -0.00019 0.00009 -0.00006 -0.00030 0.00036 -0.00006 0.00007 -0.00002 0.00015 0.00013 0.00014 -0.00022 -0.00007 -0.00011 0.00002 -0.00006 -0.00096 -0.00087 -0.00088 -0.00013 -0.00008 -0.00017 -0.00005 -0.00019 -0.00037 -0.00025 -0.00038 -0.00040 -0.00028 -0.00041 0.00116 0.00114 0.00105 0.00148 0.00147 0.00137 0.00133 0.00132 0.00122 0.00271 0.00260 0.00247 0.00236 0.00270 0.00260 -0.00096 -0.00106 -0.00096 -0.00131 -0.00141 -0.00131 -0.00081 -0.00092 -0.00081 -0.00161 -0.00156 -0.00137 -0.00133 -0.00172 -0.00168 -0.00112 -0.00142 -0.00128 -0.00159 -0.00114 -0.00144 0.00110 0.00142 0.00137 0.00169 0.00125 0.00157 -0.00001 -0.00033 0.00031 -0.00002 2.64764 2.80368 2.66060 1.88140 2.36357 2.36077 2.94530 2.92730 2.89608 2.09408 2.92609 2.88612 2.09477 2.86809 2.09496 2.08988 2.86826 2.09467 2.08956 2.56681 2.07527 2.07508 2.08385 2.08409 2.07675 2.01695 1.89804 1.94971 1.96198 1.88534 1.93255 1.89347 1.83536 1.95157 1.96117 1.88267 1.93318 1.89508 1.83456 1.96398 1.90595 1.89827 1.92009 1.91451 1.85789 1.96050 1.90301 1.90166 1.92155 1.91453 1.85973 2.15973 2.03540 2.08806 2.15768 2.03695 2.08854 2.13168 1.95174 2.19800 2.11227 1.95865 2.21060 1.92308 1.92276 1.82942 1.90396 1.94239 1.94151 -0.01013 3.07101 1.04794 -1.05363 3.13935 -0.00679 3.07687 -1.00684 1.17980 -3.08934 1.17813 -2.91842 -0.90438 -3.08795 -0.90132 1.11273 0.72596 -1.41147 2.85088 -1.47522 2.67054 0.64970 2.80226 0.66483 -1.35600 0.55455 -2.65027 2.74887 -0.45595 -1.49251 1.58585 0.74261 -1.39227 2.86764 -1.45941 2.68890 0.66562 2.81778 0.68290 -1.34038 0.59389 -2.60959 2.79054 -0.41294 -1.44908 1.63063 -0.22520 2.91365 1.90424 -1.24010 -2.34088 0.79797 -0.24102 2.89693 1.88332 -1.26191 -2.35869 0.77926 -0.02542 3.11991 3.11899 -0.01886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.005498 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121589e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 13 13 13 11 13 12 22 11 12 6 7 11 14 8 12 15 9 16 17 10 18 19 10 20 21 23 24 25 1.401 1.4838 1.4079 0.9956 1.2508 1.2493 1.5587 1.5491 1.5326 1.1081 1.5484 1.5272 1.1085 1.5177 1.1086 1.1059 1.5178 1.1084 1.1057 1.3583 1.0982 1.0981 1.1027 1.1028 1.099 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 16 6 6 6 10 10 18 7 7 10 8 8 9 1 1 3 2 2 4 1 1 1 23 23 24 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 22 7 11 14 11 14 14 8 12 15 12 15 15 9 16 17 16 17 17 10 18 19 18 19 19 10 20 20 9 21 21 3 5 5 4 6 6 23 24 25 24 25 25 115.5584 108.7567 111.714 112.4252 108.0173 110.7264 108.4776 105.1568 111.8118 112.3502 107.8619 110.7703 108.5859 105.1299 112.5393 109.2101 108.7536 110.0017 109.6975 106.4458 112.3231 109.0224 108.9687 110.1015 109.6909 106.56 123.7495 116.616 119.6344 123.6207 116.7194 119.6595 122.1398 111.8434 125.9154 121.0275 112.2181 126.6591 110.1756 110.1584 104.81 109.1015 111.2943 111.2468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 22 22 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 7 7 14 14 5 5 5 12 12 12 15 15 15 5 5 8 8 15 15 5 5 16 16 17 17 6 6 18 18 19 19 7 7 20 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 13 13 13 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 5 23 24 25 4 6 8 12 15 8 12 15 8 12 15 9 16 17 9 16 17 9 16 17 1 3 1 3 1 3 10 18 19 10 18 19 10 18 19 2 4 2 4 2 4 10 20 10 20 10 20 9 21 9 21 9 21 8 21 8 -0.5815 175.9592 60.0975 -60.3186 179.922 -0.3818 176.2965 -57.6775 67.6003 -176.9957 67.5232 -167.1989 -51.7949 -176.9036 -51.6257 63.7783 41.528 -80.9367 163.2835 -84.6088 152.9265 37.1467 160.4812 38.0165 -77.7632 31.6184 -151.9986 157.3574 -26.2596 -85.6692 90.7138 42.6033 -79.7101 164.3584 -83.5429 154.1437 38.2122 161.4933 39.1799 -76.7516 34.1192 -149.4293 159.9648 -23.5838 -82.9273 93.5241 -12.839 167.0211 109.1787 -70.9613 -134.0571 45.803 -13.8721 165.901 107.8278 -72.3991 -135.2147 44.5584 -1.4563 178.7769 178.6876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,8.3,9.3,11.1,12.1/rA:25OOO1O1CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s5;s6;s7;s7;s8;s8;s9;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.153359 0.000000 2.310105 5.424988 0.000000 5.087805 2.286149 5.460824 0.000000 2.342724 3.147397 2.411579 3.222814 0.000000 2.801575 2.375835 3.456532 2.393885 1.534306 0.000000 3.694383 4.117769 2.761418 3.362415 1.535752 2.568054 0.000000 3.685627 3.631296 3.743937 2.820491 2.567963 1.535776 2.993823 0.000000 4.492443 4.769858 3.328250 3.411656 2.551106 2.897378 1.498615 2.500581 0.000000 4.484250 4.594844 3.725080 3.193545 2.897400 2.550990 2.500440 1.498720 1.338318 0.000000 1.363411 4.274707 1.223563 4.615936 1.503027 2.477003 2.497866 3.158508 3.296163 3.534915 0.000000 4.020593 1.354710 4.776283 1.221679 2.477295 1.502949 3.159086 2.497788 3.534563 3.295472 3.769546 0.000000 1.431140 5.508107 2.722134 6.476723 3.673222 4.131492 4.859192 4.760088 5.549756 5.504408 2.363030 5.415519 0.000000 2.556349 2.855733 3.058941 3.448594 1.099275 2.178403 2.134416 3.507523 3.430222 3.902771 2.087015 2.615718 3.902288 0.000000 2.393379 2.404876 3.726031 3.167990 2.192902 1.098465 3.516164 2.120731 3.902731 3.422412 2.632135 2.083004 3.619135 2.615360 0.000000 4.444893 3.929702 3.781887 3.021963 2.155606 2.999308 1.097907 3.592182 2.101725 3.109398 3.392335 3.052239 5.703976 2.315237 3.994287 0.000000 3.899390 5.034249 2.459265 4.441041 2.186072 3.493622 1.096533 3.892503 2.127064 3.277821 2.603133 4.194441 4.854547 2.602393 4.316970 1.751005 0.000000 3.422517 4.340615 3.505939 3.879765 3.007197 2.159309 3.599847 1.097521 3.115709 2.105049 3.061482 3.392852 4.225953 3.993327 2.304847 4.390726 4.307579 0.000000 4.557584 3.672481 4.834848 2.667632 3.485043 2.176528 3.882353 1.096961 3.270583 2.124307 4.192801 2.584356 5.627753 4.294042 2.578412 4.284036 4.858663 1.757489 0.000000 5.444594 5.745166 3.964098 4.192085 3.530506 3.978476 2.218934 3.477306 1.086219 2.093851 4.171704 4.499939 6.413100 4.322541 4.988595 2.598740 2.471121 4.028936 4.141500 0.000000 5.426090 5.490822 4.542039 3.884265 3.978717 3.530320 3.477260 2.219055 2.093920 1.086305 4.501030 4.170264 6.333504 4.988789 4.311526 4.022782 4.148384 2.599779 2.472781 2.394407 0.000000 5.111906 0.980963 6.320076 2.423628 3.975002 3.247809 4.750576 4.374071 5.367804 5.229265 5.193791 1.946878 6.465474 3.599820 3.357481 4.364837 5.679751 5.170085 4.262340 6.266035 6.061759 0.000000 2.080350 6.029300 2.723934 6.723975 4.035677 4.333727 5.072772 4.602496 5.482208 5.285262 2.663350 5.748037 1.094134 4.517257 3.862062 6.031126 5.076392 3.863153 5.457090 6.293192 5.972805 7.008068 0.000000 2.080737 6.138349 2.722851 7.077605 4.035460 4.816557 5.040335 5.507201 5.872624 6.050069 2.663039 6.053339 1.094182 4.131672 4.457804 5.860973 4.805058 5.049016 6.454080 6.632733 6.902437 7.065052 1.800369 0.000000 2.053308 5.658714 3.792680 6.930929 4.394480 4.634573 5.722463 5.355848 6.440226 6.291642 3.272369 5.789332 1.093204 4.481602 3.905083 6.486475 5.808108 4.809707 6.095204 7.360570 7.118590 6.584529 1.777796 1.777847 0.000000 1.1360050 0.6563796 0.5049109 -10.02716 -9.95192 -9.92450 -9.92057 -9.89785 -9.89269 -9.88329 -9.88267 -1.03950 -1.03645 -0.95548 -0.95386 -0.78226 -0.70651 -0.69592 -0.66911 -0.61803 -0.57610 -0.54912 -0.51880 -0.48713 -0.46412 -0.44468 -0.43933 -0.42236 -0.42094 -0.41128 -0.40529 -0.38547 -0.37701 -0.36239 -0.35835 -0.34707 -0.34057 -0.33419 -0.32269 -0.30670 -0.29204 -0.28391 -0.27441 -0.26496 -0.23899 -0.22353 -0.19905 -0.05014 -0.03500 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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 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 -18.81744 -18.81486 -18.76357 -18.76129 -10.03192 -10.02716 -9.95192 -9.92450 -9.92057 -9.89785 -9.89269 -9.88329 -9.88267 -1.03950 -1.03645 -0.95548 -0.95386 -0.78226 -0.70651 -0.69592 -0.66911 -0.61803 -0.57610 -0.54912 -0.51880 -0.48713 -0.46412 -0.44468 -0.43933 -0.42236 -0.42094 -0.41128 -0.40529 -0.38547 -0.37701 -0.36239 -0.35835 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0.85941 0.95291 0.86597 1.17150 1.07273 1.23353 0.37138 0.26871 0.46473 1.13249 0.85918 0.97601 0.83913 1.23962 1.10976 1.04826 0.35406 0.26602 0.37308 1.13248 0.85919 0.97464 0.83817 1.13225 1.21514 1.05320 0.24646 0.38072 0.36755 1.17423 0.81396 0.72395 0.63137 0.85156 0.91843 0.89517 0.06935 0.09724 0.06976 1.17421 0.81403 0.72351 0.61683 0.87459 0.92218 0.87336 0.08042 0.11689 0.01115 1.17420 0.81420 0.72325 0.65583 0.92967 0.86582 0.90782 0.16761 0.05267 0.17716 1.17421 0.81419 0.72428 0.65641 0.93326 0.87375 0.89282 0.18843 0.04938 0.16838 1.17440 0.81418 0.75162 0.49233 0.78534 0.91028 0.91011 0.22450 0.10381 0.01296 1.17440 0.81418 0.75088 0.49025 0.79297 0.88525 0.92979 0.22696 0.06363 0.05278 1.17455 0.81383 0.80510 0.21475 0.91977 0.81115 0.74519 0.07555 0.07250 0.17311 1.17457 0.81381 0.81075 0.20326 0.92216 0.80358 0.74603 0.14216 0.08642 0.18615 1.17427 0.81433 0.75058 0.65898 0.72220 0.98930 0.95819 0.06358 0.20511 0.18617 0.51385 0.21218 0.51305 0.19894 0.51491 0.25581 0.51121 0.24656 0.51608 0.25921 0.51367 0.25510 0.52105 0.27243 0.52113 0.27269 0.47835 0.14263 0.51446 0.24554 0.51419 0.24449 0.51597 0.24566 1.1670 2.8095 -0.3020 3.0572 -76.0441 -74.3678 -69.6294 1.6003 -3.0679 1.0284 -2.6970 -1.0207 3.7177 1.6003 -3.0679 1.0284 44.3721 7.9262 3.1557 -31.5470 48.0842 -6.5940 -4.5565 0.3045 6.7827 -9.1660 -1614.6050 -853.6488 -372.4400 2.0903 -28.2136 -52.8836 14.2262 8.9690 8.7081 -357.2180 -315.3874 -200.0988 16.9470 -23.5233 -8.5928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,8.3,9.3,11.1,12.1/rA:25OOO1O1CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s5;s6;s7;s7;s8;s8;s9;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.584808 0.000000 2.321941 5.188891 0.000000 5.180944 2.314271 6.099672 0.000000 2.430863 2.775002 2.482316 3.712582 0.000000 2.755019 2.437313 3.723428 2.484186 1.558721 0.000000 3.746799 3.323712 2.900719 4.070975 1.549115 2.572172 0.000000 3.280995 3.761016 4.099993 2.899236 2.573060 1.548389 3.042063 0.000000 4.301710 4.150177 3.615604 4.042424 2.550615 2.890255 1.517708 2.536103 0.000000 4.121590 4.321991 4.092542 3.574727 2.895924 2.546882 2.537525 1.517818 1.358306 0.000000 1.400958 4.190272 1.250752 5.012009 1.532551 2.569219 2.535524 3.147613 3.284550 3.506335 0.000000 4.173829 1.407867 5.009957 1.249254 2.563670 1.527205 3.142495 2.531210 3.486818 3.266441 3.914747 0.000000 1.483832 6.035988 2.720938 6.626302 3.799161 4.216094 4.954683 4.516292 5.435711 5.253249 2.440931 5.651596 0.000000 2.849057 2.369145 2.954670 3.967387 1.108138 2.173956 2.171600 3.512382 3.465199 3.926578 2.112996 2.723769 4.157036 0.000000 2.357156 2.831524 3.975242 2.974396 2.172152 1.108475 3.510994 2.172628 3.924568 3.466210 2.727318 2.108264 3.753227 2.503057 0.000000 4.584012 2.861898 3.855183 3.860930 2.181491 2.986354 1.108606 3.665019 2.164132 3.188163 3.443250 3.004284 5.868317 2.365911 3.946378 0.000000 3.976636 4.207613 2.462303 5.168407 2.173571 3.500800 1.105924 3.930393 2.158234 3.315356 2.597363 4.192902 4.948182 2.612217 4.309351 1.773774 0.000000 2.799958 4.590069 3.877470 3.869255 2.974018 2.178289 3.649331 1.108434 3.179749 2.165370 2.991211 3.440769 3.790844 3.937449 2.369835 4.457395 4.340014 0.000000 4.158758 3.994456 5.195311 2.481335 3.505284 2.175586 3.939758 1.105725 3.319240 2.158097 4.195838 2.604907 5.370762 4.314900 2.608904 4.370959 4.910881 1.774798 0.000000 5.267243 5.019372 4.235527 4.881452 3.539370 3.980586 2.236712 3.526756 1.098190 2.127481 4.161722 4.442948 6.289517 4.371597 5.022547 2.662471 2.509759 4.116586 4.206546 0.000000 4.993196 5.281370 4.945406 4.185053 3.987251 3.535111 3.527755 2.237925 2.127657 1.098080 4.467895 4.138558 5.992871 5.024620 4.373645 4.121588 4.203606 2.674338 2.504927 2.444766 0.000000 5.553551 0.995560 6.165870 2.375367 3.746859 3.295869 4.120688 4.478362 4.837713 4.987746 5.183074 1.968402 7.003836 3.327972 3.660611 3.484674 5.012634 5.376937 4.522263 5.616824 5.858013 0.000000 2.132225 6.641875 2.699062 7.024928 4.168372 4.609131 5.067507 4.574704 5.306176 5.091100 2.730972 6.118760 1.102707 4.733099 4.330236 6.087294 4.973841 3.735697 5.462528 6.041892 5.685633 7.620267 0.000000 2.132101 6.337993 2.708991 7.259800 4.125685 4.830463 5.227838 5.342229 5.934566 5.971010 2.732368 6.182591 1.102828 4.260160 4.403139 6.076887 5.040036 4.737314 6.252606 6.733669 6.780574 7.307473 1.796694 0.000000 2.059886 6.404318 3.786943 6.838730 4.488890 4.590677 5.776130 4.864694 6.194010 5.825640 3.320346 5.958765 1.098965 4.793751 3.902097 6.641403 5.899758 4.057226 5.553130 7.108672 6.513703 7.324023 1.817654 1.817238 0.000000 1.1818448 0.5689875 0.5166596 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4975 LenP2D= 17356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.06D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.904080091965 -649.796218564695 0.107861527270 -650.094593713895 -0.298375149200 -650.116669155611 -0.022075441716 -650.221808438114 -0.105139282504 -650.227330172354 -0.005521734240 -650.227601991691 -0.000271819336 -650.227629032332 -0.000027040642 -650.227632179410 -0.000003147077 -650.227685742386 -0.000053562977 -650.227685613491 0.000000128895 -650.227685922041 -0.000000308550 -650.227685970413 -0.000000048372 -650.227685984663 -0.000000014250 -650.227685985392 -0.000000000729 -650.227685985473 -0.000000000080 -650.227685985474 -0.000000000001 -650.227685985483 -0.000000000009 -650.227685985 18 6.481190507720e+02 -3.211014789487e+03 1.068310178070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59145110e-01 1.10533033e+00 -1.18804176e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005574845 0.017321914 -0.001514207 0.011445410 0.028161000 0.004974381 0.032824309 -0.028355890 -0.002195738 -0.047820339 -0.013990139 0.009014108 0.001894680 -0.005772951 0.010990347 -0.005275964 0.013687405 -0.015283453 -0.010337244 -0.000891046 0.002915775 0.002813058 -0.007602316 -0.000524259 0.005208895 -0.004642054 0.005810378 -0.004626816 0.000067963 -0.007186343 -0.029519728 0.006128367 0.005909911 0.025303020 -0.018173874 -0.011578792 0.022387579 0.005949413 -0.008346407 -0.001260680 0.008286248 0.000592937 0.007996094 0.003414448 0.005734937 -0.005245502 0.002642062 0.006594653 0.006226826 0.000329205 0.001744126 0.006195542 0.002533645 -0.006381745 -0.004039068 0.003651160 -0.003051276 -0.000466584 -0.007116891 0.003887506 -0.003426978 -0.004201564 -0.006193794 -0.010892126 0.003725025 0.004789354 0.003694791 -0.006161970 -0.002913487 0.005395054 -0.004728297 0.002576197 -0.002899385 0.005739136 -0.000365109 0.047820339 0.011663910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.246773734402 -650.246808504154 -0.000034769752 -650.246807916151 0.000000588004 -650.246808767516 -0.000000851365 -650.246808828239 -0.000000060724 -650.246808839524 -0.000000011285 -650.246808839914 -0.000000000389 -650.246808839932 -0.000000000018 -650.246808839938 -0.000000000006 -650.246808840 9 6.471992004904e+02 -3.184314308887e+03 1.055524225053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -18.816554 -18.814164 -18.771690 -18.765224 -10.042111 -10.032592 -9.956166 -9.932524 -9.931053 -9.902730 -9.901754 -9.898143 -9.897631 -1.021925 -1.013707 -0.941055 -0.935212 -0.778404 -0.699293 -0.692241 -0.663035 -0.611025 -0.575860 -0.541711 -0.511140 -0.474623 -0.464202 -0.449845 -0.436413 -0.421459 -0.412038 -0.411894 -0.393392 -0.386138 -0.372548 -0.365110 -0.361191 -0.346102 -0.342607 -0.332615 -0.328499 -0.310301 -0.290069 -0.281708 -0.275316 -0.264291 -0.244355 -0.227249 -0.210380 -0.059906 -0.046856 -0.012663 0.031547 0.035175 0.084502 0.100416 0.105164 0.112725 0.126458 0.132128 0.144244 0.148633 0.151621 0.155170 0.161883 0.166648 0.172754 0.185642 0.191317 0.204185 0.212593 0.220617 0.230053 0.240582 0.246971 0.255587 0.263375 0.276040 0.288451 0.297247 0.317986 0.328303 0.345328 0.349336 0.359789 0.367139 0.384331 0.389093 0.400241 0.418475 0.422254 0.431327 0.446209 0.454645 0.466919 0.483873 0.492920 0.507830 0.524020 0.542116 0.566928 0.579980 0.608765 0.620024 0.638169 0.682626 0.706236 0.726391 0.753977 0.756144 0.781124 0.793544 0.813287 0.821877 0.831440 0.840156 0.852329 0.888380 0.915097 0.922350 0.990833 0.996428 1.021578 1.039476 1.047191 1.063953 1.088247 1.121645 1.131151 1.137714 1.158636 1.208011 1.210442 1.270846 1.337197 1.386632 1.524452 1.620687 1.661034 1.718018 1.741098 22.341963 22.444855 22.466764 22.500376 22.603019 22.625257 22.658762 22.664188 22.725374 41.455842 41.501542 41.537588 41.552597 29.116070 29.115950 29.116867 29.116824 15.957074 15.956611 15.958500 15.956809 15.956713 15.956989 15.956983 15.955939 15.957987 2.507622 2.489156 2.858114 2.825094 1.404284 1.567263 1.523526 1.610652 1.685012 1.526754 1.688677 1.794888 1.422643 1.100767 1.588778 1.316867 1.477808 1.988011 1.839566 1.727713 1.440403 1.404949 1.441167 1.482716 1.430709 1.467856 1.447047 1.728684 2.112051 1.538803 2.218639 1.509805 2.298824 2.422449 2.463188 1.169801 2.253777 2.317299 1.366966 1.651708 1.894596 1.299956 1.234136 1.368154 1.445922 1.318352 2.026131 1.607324 1.754258 1.560518 1.101201 1.291666 1.262334 1.221316 1.520592 1.732692 1.444541 1.975360 1.517353 1.462533 1.554586 1.781740 1.361394 1.436905 1.303319 1.608394 1.476123 1.756923 2.071629 1.801221 1.459359 1.779568 1.514438 1.942865 2.010525 1.723007 1.848750 2.164546 1.796442 2.184325 2.150375 1.792927 2.299383 2.922344 3.191523 2.222418 1.860319 2.531928 1.959477 2.200572 2.515651 2.832410 2.410222 2.313114 2.470403 2.282947 2.424057 2.613221 2.536389 2.647586 2.828730 2.796984 2.915089 2.844761 2.912677 3.033163 2.796313 3.021669 2.940521 2.927527 2.932233 2.775375 2.702492 2.790795 2.733556 2.817840 2.681898 2.834475 2.848305 2.730073 2.983756 2.779705 3.013511 3.633962 4.400622 5.020030 5.202660 5.393628 57.411316 57.395274 57.403045 57.390604 57.405182 57.412301 57.388806 57.390991 57.379751 105.853621 105.849071 105.841138 105.840247 6.471992004904D+02 PT2074.400S 2017-07-15T06:33:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.236975 -0.393170 -0.197610 -0.199811 -0.245022 -0.207172 -0.468232 -0.475116 -0.179529 -0.181078 0.194497 0.111105 -0.522719 0.273978 0.288006 0.229273 0.242228 0.224704 0.231232 0.206516 0.206184 0.379021 0.240004 0.241316 0.238371 0.00000 -10.03259 -9.95617 -9.93252 -9.93105 -9.90273 -9.90175 -9.89814 -9.89763 -1.02193 -1.01371 -0.94105 -0.93521 -0.77840 -0.69929 -0.69224 -0.66303 -0.61102 -0.57586 -0.54171 -0.51114 -0.47462 -0.46420 -0.44985 -0.43641 -0.42146 -0.41204 -0.41189 -0.39339 -0.38614 -0.37255 -0.36511 -0.36119 -0.34610 -0.34261 -0.33261 -0.32850 -0.31030 -0.29007 -0.28171 -0.27532 -0.26429 -0.24435 -0.22725 -0.21038 -0.05991 -0.04686 -0.01266 0.03155 0.03518 0.08450 0.10042 0.10516 0.11273 0.12646 0.13213 0.14424 0.14863 0.15162 0.15517 0.16188 0.16665 0.17275 0.18564 0.19132 0.20418 0.21259 0.22062 0.23005 0.24058 0.24697 0.25559 0.26337 0.27604 0.28845 0.29725 0.31799 0.32830 0.34533 0.34934 0.35979 0.36714 0.38433 0.38909 0.40024 0.41848 0.42225 0.43133 0.44621 0.45464 0.46692 0.48387 0.49292 0.50783 0.52402 0.54212 0.56693 0.57998 0.60877 0.62002 0.63817 0.68263 0.70624 0.72639 0.75398 0.75614 0.78112 0.79354 0.81329 0.82188 0.83144 0.84016 0.85233 0.88838 0.91510 0.92235 0.99083 0.99643 1.02158 1.03948 1.04719 1.06395 1.08825 1.12164 1.13115 1.13771 1.15864 1.20801 1.21044 1.27085 1.33720 1.38663 1.52445 1.62069 1.66103 1.71802 1.74110 22.34196 22.44486 22.46676 22.50038 22.60302 22.62526 22.65876 22.66419 22.72537 41.45584 41.50154 41.53759 41.55260 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 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 -18.81655 -18.81416 -18.77169 -18.76522 -10.04211 -10.03259 -9.95617 -9.93252 -9.93105 -9.90273 -9.90175 -9.89814 -9.89763 -1.02193 -1.01371 -0.94105 -0.93521 -0.77840 -0.69929 -0.69224 -0.66303 -0.61102 -0.57586 -0.54171 -0.51114 -0.47462 -0.46420 -0.44985 -0.43641 -0.42146 -0.41204 -0.41189 -0.39339 -0.38614 -0.37255 -0.36511 -0.36119 -0.34610 -0.34261 -0.33261 -0.32850 -0.31030 -0.29007 -0.28171 -0.27532 -0.26429 -0.24435 -0.22725 -0.21038 -0.05991 -0.04686 -0.01266 0.03155 0.03518 0.08450 0.10042 0.10516 0.11273 0.12646 0.13213 0.14424 0.14863 0.15162 0.15517 0.16188 0.16665 0.17275 0.18564 0.19132 0.20418 0.21259 0.22062 0.23005 0.24058 0.24697 0.25559 0.26337 0.27604 0.28845 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13240 0.85928 0.95051 0.89596 1.05274 1.19291 1.16881 0.26128 0.40295 0.36555 1.13237 0.85937 0.95296 0.89222 1.13468 1.20296 1.10672 0.35659 0.45336 0.33962 1.13253 0.85915 0.97715 0.85297 1.20247 1.06958 1.10504 0.33580 0.32091 0.37197 1.13254 0.85914 0.97803 0.84973 1.11720 1.08010 1.17817 0.26096 0.38981 0.37650 1.17429 0.81402 0.72090 0.64649 0.82925 0.91258 0.89480 0.03754 0.09585 0.08530 1.17428 0.81405 0.72264 0.62953 0.84957 0.91004 0.87962 0.04986 0.14371 0.02335 1.17424 0.81422 0.72133 0.67641 0.92544 0.85628 0.90095 0.18823 0.05991 0.16156 1.17424 0.81423 0.72135 0.67649 0.94096 0.85427 0.88752 0.20053 0.05040 0.15591 1.17445 0.81421 0.75081 0.51195 0.77034 0.90443 0.90702 0.24350 0.10938 0.00711 1.17445 0.81421 0.75075 0.51148 0.77213 0.88286 0.92720 0.23761 0.07202 0.04991 1.17468 0.81383 0.80527 0.27469 0.91625 0.75846 0.74513 0.05916 0.11799 0.12597 1.17472 0.81382 0.80965 0.25939 0.91434 0.72965 0.76450 0.12357 0.17098 0.09521 1.17437 0.81432 0.75184 0.67249 0.68555 0.98182 0.96075 0.06183 0.20056 0.19760 0.50571 0.20610 0.50492 0.20590 0.50984 0.25575 0.50685 0.24248 0.50964 0.25592 0.50741 0.24533 0.51527 0.27847 0.51531 0.27805 0.47209 0.14614 0.50965 0.24539 0.50974 0.24746 0.51303 0.25421 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 O O O O C C C C C C C C C H H H H H H H H H H H H -0.282388 -0.430844 -0.227565 -0.222191 -0.211023 -0.196647 -0.478580 -0.475899 -0.193195 -0.192625 0.208575 0.144174 -0.501131 0.288186 0.289181 0.234408 0.250667 0.234439 0.247262 0.206260 0.206644 0.381773 0.244960 0.242797 0.232763 0.00000 4.22603908e-01 6.26081540e-01 -3.61732749e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0742 1.5913 -0.0919 1.9221 -76.7160 -73.9671 -73.5097 4.9551 -12.3143 3.1677 -1.9851 0.7638 1.2212 4.9551 -12.3143 3.1677 42.0181 -4.5204 1.2850 -15.5255 27.1329 6.4036 -5.5131 -1.5661 4.2249 -9.8943 -1711.7353 -706.0261 -511.8925 70.0771 -156.8080 16.4563 15.7808 -4.3115 19.0068 -389.0340 -363.8830 -195.3725 56.7114 -25.7531 13.4816 0 -650.2468088 6.1E-9 2.635E-5 -1.4758392,0.567876,0.9079632,3.6839992,-9.1553804,2.3550901 C01 [X(C9H12O4)] 0.4226039 0.6260815 -0.0361733 @ 0.000080425 0.000033679 -0.000022001 0.000012510 -0.000011072 0.000010530 0.000033716 -0.000027964 -0.000001481 -0.000050440 0.000008040 -0.000022621 -0.000030979 0.000032756 -0.000060673 0.000054583 -0.000037976 0.000073279 -0.000008012 -0.000021191 0.000015902 0.000006332 -0.000021555 -0.000009790 -0.000006457 -0.000002998 -0.000017021 -0.000005671 0.000018711 0.000016820 -0.000050717 -0.000042101 0.000024303 0.000042341 0.000029216 0.000017047 -0.000093091 0.000011421 0.000002724 0.000012918 -0.000002588 0.000006738 -0.000007029 0.000012571 -0.000004715 -0.000000261 0.000012128 -0.000006495 -0.000005958 -0.000009542 -0.000005249 -0.000004449 0.000005144 -0.000014149 -0.000012179 0.000025722 0.000004458 0.000003028 -0.000003795 -0.000012726 0.000007233 0.000010469 -0.000022015 -0.000016027 0.000006647 0.000008461 0.000013576 -0.000011117 0.000007459 0.000016628 -0.000012065 0.000007343 0.000007982 -0.000002538 0.000003873 172.09389999999996 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,8.3,9.3,11.1,12.1/rA:25OOO1O1CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s5;s6;s7;s7;s8;s8;s9;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000139522 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,8.3,9.3,11.1,12.1/rA:25OOO1O1CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s5;s6;s7;s7;s8;s8;s9;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8890.inp" -scrdir="/scratch/" chk=000139522-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 000139522 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000260 0.000056 0.030788 0.008473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.155214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.3441009687 154 360 154 49 49 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 25 25 25 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 0 172.09389999999996 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,8.3,9.3,11.1,12.1/rA:25OOO1O1CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s5;s6;s7;s7;s8;s8;s9;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.584808 0.000000 2.321941 5.188892 0.000000 5.180943 2.314271 6.099672 0.000000 2.430863 2.775002 2.482316 3.712582 0.000000 2.755020 2.437314 3.723429 2.484186 1.558721 0.000000 3.746798 3.323712 2.900719 4.070975 1.549116 2.572173 0.000000 3.280995 3.761016 4.099993 2.899235 2.573060 1.548389 3.042064 0.000000 4.301710 4.150177 3.615605 4.042424 2.550615 2.890256 1.517708 2.536103 0.000000 4.121590 4.321991 4.092542 3.574727 2.895924 2.546882 2.537525 1.517817 1.358306 0.000000 1.400958 4.190273 1.250752 5.012008 1.532550 2.569219 2.535523 3.147613 3.284550 3.506334 0.000000 4.173829 1.407867 5.009956 1.249253 2.563670 1.527204 3.142494 2.531209 3.486818 3.266440 3.914746 0.000000 1.483831 6.035988 2.720938 6.626301 3.799161 4.216094 4.954682 4.516292 5.435711 5.253249 2.440931 5.651595 0.000000 2.849056 2.369146 2.954670 3.967386 1.108138 2.173956 2.171600 3.512382 3.465199 3.926578 2.112996 2.723768 4.157036 0.000000 2.357156 2.831524 3.975241 2.974396 2.172151 1.108474 3.510994 2.172628 3.924568 3.466209 2.727317 2.108264 3.753227 2.503056 0.000000 4.584012 2.861899 3.855182 3.860930 2.181491 2.986354 1.108605 3.665019 2.164131 3.188163 3.443249 3.004284 5.868317 2.365911 3.946377 0.000000 3.976636 4.207613 2.462304 5.168406 2.173571 3.500800 1.105923 3.930393 2.158234 3.315356 2.597363 4.192901 4.948182 2.612217 4.309350 1.773773 0.000000 2.799958 4.590069 3.877470 3.869255 2.974018 2.178288 3.649331 1.108434 3.179750 2.165369 2.991210 3.440768 3.790844 3.937448 2.369835 4.457395 4.340014 0.000000 4.158759 3.994456 5.195311 2.481334 3.505284 2.175586 3.939758 1.105725 3.319241 2.158097 4.195838 2.604906 5.370762 4.314900 2.608904 4.370959 4.910881 1.774798 0.000000 5.267243 5.019373 4.235527 4.881451 3.539370 3.980586 2.236712 3.526755 1.098189 2.127481 4.161722 4.442947 6.289517 4.371596 5.022546 2.662471 2.509759 4.116586 4.206545 0.000000 4.993196 5.281371 4.945406 4.185052 3.987251 3.535111 3.527755 2.237924 2.127657 1.098080 4.467894 4.138558 5.992871 5.024619 4.373644 4.121587 4.203606 2.674338 2.504927 2.444765 0.000000 5.553551 0.995560 6.165870 2.375367 3.746859 3.295868 4.120688 4.478362 4.837713 4.987746 5.183074 1.968403 7.003836 3.327972 3.660611 3.484674 5.012634 5.376937 4.522263 5.616824 5.858012 0.000000 2.132225 6.641876 2.699062 7.024928 4.168372 4.609131 5.067507 4.574704 5.306176 5.091100 2.730973 6.118760 1.102707 4.733100 4.330236 6.087294 4.973842 3.735697 5.462528 6.041893 5.685633 7.620267 0.000000 2.132101 6.337993 2.708991 7.259799 4.125684 4.830464 5.227838 5.342229 5.934566 5.971010 2.732369 6.182591 1.102828 4.260160 4.403139 6.076887 5.040037 4.737314 6.252607 6.733669 6.780573 7.307473 1.796694 0.000000 2.059886 6.404319 3.786942 6.838730 4.488890 4.590677 5.776129 4.864695 6.194010 5.825639 3.320347 5.958765 1.098965 4.793751 3.902097 6.641403 5.899759 4.057226 5.553130 7.108672 6.513702 7.324023 1.817653 1.817238 0.000000 C9H12O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,10,9,8,7,6,5,12,11,2,4,3,1/CRV:2.3,3.3,8.3,9.3,11.1,12.1/rA:25OOO1O1CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s1;s5;s6;s7;s7;s8;s8;s9;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1818448 0.5689876 0.5166596 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= 5253 NPrTT= 26874 LenC2= 4975 LenP2D= 17356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.06D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.935247211374 -649.796900511440 0.138346699934 -650.103870940290 -0.306970428850 -650.133829228735 -0.029958288444 -650.239603138713 -0.105773909979 -650.246462725385 -0.006859586671 -650.246801924020 -0.000339198635 -650.246832295099 -0.000030371079 -650.246835162611 -0.000002867512 -650.246838439976 -0.000003277365 -650.246837914297 0.000000525679 -650.246838691839 -0.000000777542 -650.246838706545 -0.000000014706 -650.246838727336 -0.000000020791 -650.246838728359 -0.000000001023 -650.246838728381 -0.000000000022 -650.246838728385 -0.000000000004 -650.246838728 17 6.471991301595e+02 -3.184314336438e+03 1.055524266582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 2818572288 MDV= 2747252049 LenX= 2747252049 LenY= 2747227892 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.48D+02 6.71D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 5.63D+01 2.31D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 1.15D-01 3.79D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 5.46D-05 9.01D-04. 49 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 4.98D-09 7.31D-06. 5 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 4.01D-13 4.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.620 -0.859 93.648 -0.109 -5.261 102.674 169.498 6.869 158.151 -16.518 -23.433 205.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT794.200S 2017-07-15T06:35:17.000+02:00 -18.81656 -18.81417 -18.77169 -18.76521 -10.04211 -10.03259 -9.95616 -9.93252 -9.93105 -9.90273 -9.90176 -9.89815 -9.89764 -1.02193 -1.01370 -0.94105 -0.93521 -0.77840 -0.69929 -0.69224 -0.66303 -0.61102 -0.57586 -0.54171 -0.51114 -0.47462 -0.46420 -0.44984 -0.43641 -0.42146 -0.41204 -0.41189 -0.39339 -0.38614 -0.37255 -0.36511 -0.36119 -0.34610 -0.34261 -0.33261 -0.32850 -0.31030 -0.29007 -0.28171 -0.27532 -0.26429 -0.24435 -0.22725 -0.21038 -0.05990 -0.04685 -0.01267 0.03154 0.03517 0.08449 0.10042 0.10516 0.11272 0.12645 0.13213 0.14424 0.14863 0.15162 0.15516 0.16186 0.16664 0.17275 0.18564 0.19132 0.20419 0.21259 0.22061 0.23004 0.24059 0.24697 0.25556 0.26337 0.27605 0.28844 0.29726 0.31799 0.32829 0.34532 0.34935 0.35976 0.36716 0.38434 0.38909 0.40024 0.41847 0.42224 0.43133 0.44620 0.45462 0.46692 0.48385 0.49291 0.50782 0.52401 0.54211 0.56692 0.57997 0.60879 0.62002 0.63815 0.68263 0.70623 0.72641 0.75398 0.75615 0.78112 0.79353 0.81327 0.82186 0.83140 0.84015 0.85233 0.88839 0.91508 0.92234 0.99082 0.99642 1.02157 1.03947 1.04718 1.06395 1.08825 1.12164 1.13113 1.13771 1.15863 1.20801 1.21043 1.27085 1.33719 1.38664 1.52445 1.62067 1.66102 1.71802 1.74108 22.34196 22.44485 22.46677 22.50038 22.60302 22.62526 22.65876 22.66419 22.72537 41.45584 41.50154 41.53759 41.55260 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 O O O O C C C C C C C C C H H H H H H H H H H H H -0.282336 -0.430829 -0.227552 -0.222172 -0.210809 -0.196836 -0.478636 -0.475999 -0.193231 -0.192539 0.208471 0.144178 -0.501155 0.288135 0.289229 0.234425 0.250685 0.234476 0.247284 0.206271 0.206619 0.381782 0.244966 0.242803 0.232771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.282336 -0.049047 -0.227552 -0.222172 0.077326 0.092393 0.006474 0.005760 0.013041 0.014081 0.208471 0.144178 0.219385 0.00000 3.77119389e-01 -6.54138301e-01 -3.86851299e-02 1.09619606e+02 -8.59055994e-01 9.36482122e+01 -1.09113113e-01 -5.26114876e+00 1.02674061e+02 -11.2895 -3.9925 0.0008 0.0009 0.0010 11.9286 35.0721 37.4678 73.7660 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9379 37.4642 73.7442 90.2925 109.3061 121.9939 173.4260 189.1347 260.6843 306.1081 310.9601 372.2381 388.7166 440.1329 476.4321 519.4091 556.9221 597.0094 631.5247 657.6445 685.7669 708.5418 792.9189 798.6718 850.6108 893.7977 920.7474 929.7555 944.4740 973.1025 1002.2005 1011.8524 1055.1253 1077.6728 1113.8905 1126.4603 1141.1076 1148.3444 1160.8268 1197.1877 1209.9865 1245.7647 1256.5912 1286.1491 1306.0394 1327.5512 1340.1780 1354.4510 1380.8887 1421.6834 1451.8334 1455.5127 1457.6850 1464.6410 1638.9955 1659.7572 1681.0718 2981.0200 2983.1583 2999.9336 3005.6628 3008.3998 3038.9362 3041.2153 3102.9232 3108.8653 3133.9965 3149.1579 3514.6111 5.7263 9.6487 4.2396 3.8612 1.1033 3.4036 3.8666 4.6181 3.0198 4.5330 3.6775 3.0853 3.3505 4.6617 3.6401 5.6274 4.1809 3.2607 1.5313 1.3724 3.5108 3.8800 3.8902 3.3504 3.5087 2.6277 2.4556 5.1961 3.9364 1.2596 2.6191 2.8706 2.1704 1.6099 1.2659 2.4138 1.0365 1.4374 2.6250 1.1360 1.1093 1.4680 1.6206 1.6164 1.6809 1.8597 1.4691 1.5995 1.6525 1.1755 1.0507 1.0960 1.0764 1.0509 10.0963 8.8820 6.4239 1.0643 1.0648 1.0794 1.0311 1.0799 1.0962 1.0965 1.0842 1.1046 1.0994 1.1051 1.0640 0.0041 0.0080 0.0136 0.0185 0.0078 0.0298 0.0685 0.0973 0.1209 0.2503 0.2095 0.2519 0.2983 0.5321 0.4868 0.8945 0.7640 0.6847 0.3598 0.3497 0.9728 1.1477 1.4410 1.2592 1.4957 1.2368 1.2266 2.6465 2.0688 0.7027 1.5499 1.7317 1.4237 1.1016 0.9254 1.8046 0.7952 1.1168 2.0841 0.9593 0.9569 1.3423 1.5077 1.5754 1.6893 1.9310 1.5546 1.7288 1.8565 1.3998 1.3049 1.3680 1.3476 1.3282 15.9796 14.4161 10.6960 5.5725 5.5829 5.7233 5.4881 5.7584 5.9646 5.9751 6.1502 6.2903 6.3623 6.4572 7.7436 1.5692 1.6180 0.0180 0.0377 0.1736 0.4320 5.1556 1.9449 6.6848 2.6219 17.4088 1.0834 1.4745 12.6576 12.9904 3.2738 23.5498 3.9982 106.8074 82.4235 28.9986 9.6617 14.7117 2.9376 4.8755 22.2771 4.2617 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