Gaussian 09 GINC-KIMIK2025 CBGUSER 000138341 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.2,9.2,10.1/rA:25O1N2CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22152.inp" -scrdir="/scratch/" chk=000138341.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138341 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 8 10 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 21 22 23 24 25 1.1764 1.4636 1.1742 1.5308 1.5314 1.0972 1.0972 1.5325 1.0967 1.0962 1.529 1.0969 1.0973 1.5247 1.0972 1.0965 1.5211 1.0961 1.096 1.0984 1.0984 1.0945 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 2 2 2 6 6 21 7 7 7 23 23 24 2 3 3 3 3 3 3 4 4 4 4 4 4 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 9 9 9 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 114.348 113.443 109.3959 109.06 108.9129 109.0523 106.7603 111.137 109.4489 109.0858 109.6744 110.1887 107.219 113.4483 109.1709 108.7981 109.3919 109.0943 106.7163 112.4873 109.2938 109.54 109.4699 108.7959 107.1071 111.3723 109.8144 109.7571 109.1054 109.4433 107.2543 109.8651 110.6675 110.5429 109.417 108.5722 107.7208 110.2366 110.983 111.0276 108.092 108.0739 108.322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 1 1 10 10 2 2 22 22 -1 -2 180.1466 estimate D2E/DX2|estimate D2E/DX2 180.0802 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 10 10 10 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 21 22 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 -177.7749 61.2891 -57.9703 -178.8598 59.8535 -57.1714 -57.0419 -178.3286 64.6464 59.3874 -61.8993 -178.9242 -176.9797 60.7468 -55.3584 60.9335 -61.34 -177.4452 -55.2225 -177.496 66.3987 -177.6015 60.5874 -56.4745 -56.447 -178.258 64.6801 61.3557 -60.4554 -177.5172 177.0334 56.0628 -61.6094 -60.8158 178.2136 60.5414 55.5778 -65.3927 176.9351 -61.4164 60.2696 177.5858 60.2946 -178.0194 -60.7032 177.0318 -61.2822 56.0339 179.8354 60.1083 -60.4315 -58.7801 -178.5071 60.9531 58.2954 -61.4317 178.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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= 4095 NPrTT= 20355 LenC2= 3705 LenP2D= 12700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.93D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00326 0.00347 0.00381 0.00434 0.00470 0.00846 0.03326 0.03462 0.03479 0.03490 0.03543 0.03574 0.04498 0.04809 0.04812 0.04816 0.04842 0.04861 0.04956 0.05537 0.05607 0.06015 0.08376 0.08422 0.08441 0.08450 0.08545 0.11516 0.12229 0.12255 0.12290 0.12296 0.12388 0.13712 0.15119 0.15998 0.16018 0.16040 0.21630 0.21908 0.21919 0.21981 0.22209 0.22460 0.29269 0.29402 0.29475 0.29614 0.30090 0.30907 0.33817 0.33875 0.33942 0.33989 0.33994 0.34002 0.34029 0.34053 0.34087 0.34117 0.34129 0.34182 0.34272 0.34284 0.34439 0.39364 1.04856 1.17186 RFO step: Lambda=-2.45762708D-08. 1 2 3 0.00187238 0.00000243 0.00000000 0.00000144 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.31162 2.74281 2.29924 2.91968 2.92038 2.09798 2.09868 2.91617 2.09836 2.09368 2.92119 2.09779 2.09806 2.91654 2.09279 2.09534 2.91783 2.09644 2.09612 2.09602 2.09446 2.08925 2.09089 2.09097 2.63188 1.97524 1.90631 1.91116 1.90617 1.90650 1.85456 1.97054 1.90884 1.91206 1.90930 1.90141 1.85832 1.97720 1.90757 1.90927 1.90580 1.90606 1.85388 1.98075 1.91501 1.91789 1.90029 1.87763 1.86864 1.97171 1.90584 1.90454 1.91174 1.91197 1.85434 1.94384 1.90470 1.90665 1.91180 1.91850 1.87707 1.94663 1.93706 1.93717 1.88123 1.88120 1.87774 3.23749 3.27162 -3.07276 1.09758 -0.95021 3.13845 1.00830 -1.02237 -1.01722 3.13581 1.10514 1.00699 -1.12316 3.12935 3.13000 1.00072 -1.02233 1.00241 -1.12687 3.13326 -1.01912 3.13478 1.11173 3.12964 0.99957 -1.05056 -1.02365 3.12947 1.07933 1.00128 -1.12879 3.10426 3.13965 1.00773 -1.01227 -1.01327 3.13799 1.11800 1.00701 -1.12491 3.13828 -1.08939 1.01930 3.07815 1.04884 -3.12566 -1.06681 3.06821 -1.10629 0.95256 3.14021 1.04226 -1.04499 -1.01437 -3.11232 1.08362 1.01311 -1.08484 3.11110 0.00012 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00004 0.00014 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00005 -0.00001 0.00000 -0.00007 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00083 0.00002 0.00009 -0.00011 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00007 -0.00002 0.00003 -0.00006 0.00000 0.00004 -0.00001 0.00003 -0.00007 0.00001 0.00006 -0.00004 -0.00001 0.00006 -0.00001 -0.00007 -0.00002 -0.00004 0.00001 0.00001 0.00007 -0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00006 0.00001 0.00002 0.00003 -0.00003 0.00018 0.00039 0.00007 0.00007 0.00006 0.00135 0.00139 0.00143 0.00144 0.00148 0.00152 0.00141 0.00145 0.00149 -0.00001 -0.00008 -0.00010 -0.00014 -0.00021 -0.00023 -0.00013 -0.00020 -0.00022 0.00106 0.00096 0.00107 0.00103 0.00093 0.00104 0.00096 0.00086 0.00097 0.00047 0.00051 0.00055 0.00055 0.00058 0.00063 0.00053 0.00056 0.00061 0.00030 0.00033 0.00028 0.00034 0.00037 0.00032 0.00028 0.00031 0.00027 -0.00079 -0.00079 -0.00072 -0.00085 -0.00085 -0.00078 -0.00084 -0.00084 -0.00077 0.00003 -0.00007 -0.00009 -0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00030 0.00003 -0.00005 0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00001 -0.00002 0.00006 0.00002 0.00000 -0.00008 -0.00001 0.00005 -0.00001 0.00004 0.00001 -0.00004 0.00002 0.00007 -0.00003 -0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00009 0.00005 -0.00006 -0.00006 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00006 0.00015 0.00003 0.00007 -0.00002 0.00037 0.00033 0.00034 0.00032 0.00028 0.00029 0.00030 0.00026 0.00027 0.00049 0.00056 0.00053 0.00056 0.00063 0.00059 0.00055 0.00062 0.00059 0.00014 0.00019 0.00012 0.00016 0.00020 0.00014 0.00019 0.00024 0.00017 0.00058 0.00055 0.00057 0.00051 0.00049 0.00050 0.00054 0.00051 0.00053 0.00015 0.00021 0.00014 0.00013 0.00019 0.00012 0.00011 0.00017 0.00010 -0.00019 -0.00018 -0.00023 -0.00017 -0.00016 -0.00021 -0.00018 -0.00016 -0.00021 0.00012 -0.00003 0.00005 -0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00008 0.00001 0.00003 -0.00005 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00053 0.00004 0.00004 -0.00009 -0.00001 0.00004 -0.00001 -0.00007 0.00000 0.00004 0.00003 0.00005 -0.00007 -0.00008 0.00003 0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00005 0.00003 -0.00005 -0.00005 0.00002 -0.00005 -0.00002 0.00001 0.00005 -0.00002 -0.00002 0.00012 0.00007 -0.00008 -0.00008 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00012 0.00055 0.00011 0.00014 0.00004 0.00172 0.00172 0.00178 0.00176 0.00176 0.00181 0.00171 0.00171 0.00176 0.00048 0.00048 0.00042 0.00042 0.00042 0.00036 0.00042 0.00042 0.00036 0.00120 0.00115 0.00119 0.00118 0.00113 0.00118 0.00115 0.00110 0.00114 0.00105 0.00106 0.00112 0.00106 0.00107 0.00113 0.00107 0.00108 0.00114 0.00045 0.00053 0.00042 0.00047 0.00055 0.00044 0.00040 0.00048 0.00037 -0.00098 -0.00097 -0.00095 -0.00102 -0.00101 -0.00099 -0.00101 -0.00101 -0.00098 2.31174 2.74278 2.29930 2.91961 2.92036 2.09799 2.09868 2.91617 2.09838 2.09369 2.92122 2.09778 2.09806 2.91646 2.09280 2.09537 2.91778 2.09646 2.09612 2.09604 2.09447 2.08924 2.09090 2.09097 2.63135 1.97529 1.90635 1.91107 1.90615 1.90654 1.85455 1.97047 1.90884 1.91210 1.90933 1.90146 1.85826 1.97712 1.90760 1.90931 1.90582 1.90604 1.85390 1.98078 1.91499 1.91795 1.90032 1.87758 1.86859 1.97173 1.90579 1.90452 1.91175 1.91202 1.85432 1.94382 1.90482 1.90673 1.91172 1.91842 1.87706 1.94663 1.93702 1.93721 1.88124 1.88120 1.87772 3.23761 3.27217 -3.07265 1.09772 -0.95017 3.14018 1.01003 -1.02060 -1.01546 3.13757 1.10695 1.00870 -1.12145 3.13112 3.13048 1.00120 -1.02191 1.00282 -1.12646 3.13362 -1.01871 3.13520 1.11209 3.13084 1.00072 -1.04937 -1.02247 3.13060 1.08050 1.00243 -1.12769 3.10540 3.14070 1.00879 -1.01115 -1.01221 3.13906 1.11912 1.00807 -1.12384 3.13941 -1.08894 1.01983 3.07857 1.04930 -3.12511 -1.06637 3.06861 -1.10581 0.95293 3.13923 1.04129 -1.04594 -1.01539 -3.11333 1.08263 1.01210 -1.08584 3.11012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000012 0.007762 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.078838e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 8 10 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 21 22 23 24 25 1.2233 1.4514 1.2167 1.545 1.5454 1.1102 1.1106 1.5432 1.1104 1.1079 1.5458 1.1101 1.1102 1.5434 1.1075 1.1088 1.5441 1.1094 1.1092 1.1092 1.1083 1.1056 1.1065 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 2 2 2 6 6 21 7 7 7 23 23 24 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 1 10 2 22 -1 185.4946 -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 10 10 10 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 21 22 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 -176.056 62.8869 -54.4432 179.82 57.7715 -58.5777 -58.2825 179.6689 63.3198 57.6965 -64.3521 179.2987 179.3359 57.337 -58.5751 57.4337 -64.5652 179.5227 -58.3915 179.6096 63.6975 179.3152 57.2713 -60.1929 -58.6509 179.3051 61.841 57.369 -64.675 177.8609 179.8886 57.7385 -57.9988 -58.0561 179.7938 64.0566 57.6973 -64.4528 179.8099 -62.4176 58.4013 176.3648 60.0939 -179.0871 -61.1236 175.7953 -63.3857 54.5778 179.9206 59.7171 -59.8733 -58.1192 -178.3228 62.0869 58.0471 -62.1565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.2,9.2,10.1/rA:25O1N2CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350512 0.000000 6.681553 4.387260 0.000000 5.200479 2.972725 1.530827 0.000000 7.563553 5.371879 1.531380 2.560046 0.000000 4.636138 2.446076 2.526623 1.532477 3.909379 0.000000 9.027186 6.778822 2.558638 3.928268 1.529049 5.084828 0.000000 3.242297 1.463602 3.893446 2.541735 5.100948 1.524663 6.421501 0.000000 9.990013 7.846363 3.899500 5.077096 2.519329 6.392298 1.521122 7.616917 0.000000 1.176354 1.174160 5.527312 4.068143 6.452822 3.513698 7.894592 2.222113 8.904340 0.000000 6.892800 4.543392 1.097220 2.159381 2.153663 2.737965 2.803170 4.176476 4.217235 5.716904 0.000000 7.199330 4.958679 1.097209 2.155063 2.155448 2.751542 2.761097 4.158592 4.160551 6.067187 1.761272 0.000000 5.261763 3.309608 2.159667 1.096691 2.803601 2.163997 4.209499 2.759951 5.183718 4.234103 3.064207 2.493275 0.000000 4.838706 2.654972 2.154628 1.096175 2.776960 2.170155 4.220360 2.805917 5.204198 3.720748 2.510968 3.057511 1.765239 0.000000 7.344114 5.221522 2.156753 2.806578 1.096913 4.209529 2.157542 5.255788 2.763774 6.261874 2.483819 3.058994 3.164310 2.575485 0.000000 7.570540 5.532905 2.152268 2.759166 1.097335 4.188844 2.154040 5.196494 2.717761 6.524497 3.054715 2.514698 2.552826 3.056600 1.760625 0.000000 4.912881 2.693480 2.765277 2.159510 4.188343 1.097206 5.215421 2.154908 6.586539 3.782094 2.520898 3.105983 3.066501 2.499625 4.368765 4.712074 0.000000 5.386388 3.386480 2.735925 2.162146 4.181456 1.096510 5.168178 2.145749 6.538790 4.340966 3.030768 2.503867 2.523360 3.072091 4.724071 4.387149 1.764652 0.000000 9.394615 7.142109 2.778400 4.196790 2.162335 5.182520 1.096109 6.564882 2.146327 8.260349 3.120527 2.528277 4.374879 4.732358 3.065332 2.520676 5.387908 5.031452 0.000000 9.234007 6.929765 2.820322 4.255055 2.161508 5.242307 1.095979 6.647271 2.150549 8.077648 2.619934 3.118891 4.774438 4.452595 2.491837 3.062043 5.140819 5.378038 1.765014 0.000000 3.390315 2.117383 4.183045 2.784511 5.238921 2.155098 6.600551 1.098367 7.697740 2.568670 4.709962 4.330389 2.550554 3.163955 5.478147 5.102590 3.061449 2.479666 6.673480 6.994004 0.000000 3.355849 2.115848 4.666778 3.477016 5.998562 2.144248 7.223995 1.098383 8.502582 2.545303 4.815418 4.792203 3.750313 3.805743 6.207315 6.152006 2.473585 2.432480 7.283976 7.373639 1.774056 0.000000 11.004492 8.815989 4.709056 6.007737 3.470296 7.233853 2.159492 8.532716 1.094474 9.900110 4.901159 4.835924 6.157832 6.188104 3.761383 3.728033 7.359838 7.296625 2.474947 2.476929 8.644068 9.367244 0.000000 9.869546 7.790683 4.225301 5.247647 2.779221 6.625915 2.168998 7.766806 1.094641 8.812484 4.440601 4.727961 5.422283 5.142949 2.572457 3.065229 6.752166 6.941477 3.065150 2.508262 7.903300 8.698249 1.772063 0.000000 10.022770 7.982511 4.197163 5.201339 2.782467 6.578076 2.169575 7.696456 1.094665 8.982854 4.753593 4.357536 5.074150 5.390365 3.137976 2.526342 6.942092 6.673832 2.500830 3.068452 7.620597 8.621610 1.771880 1.774795 0.000000 4.4737456 0.3306970 0.3147841 -9.88351 -9.88137 -9.88132 -9.87931 -9.87268 -1.03976 -0.91724 -0.73981 -0.71515 -0.67306 -0.61735 -0.56095 -0.52508 -0.51343 -0.48290 -0.44598 -0.43347 -0.42962 -0.42397 -0.40083 -0.38609 -0.37862 -0.36408 -0.34653 -0.33389 -0.32530 -0.30725 -0.29977 -0.28519 -0.28082 -0.27451 -0.27117 -0.25836 -0.24249 -0.03126 0.02371 0.05411 0.08781 0.08951 0.09666 0.11402 0.12552 0.14428 0.14893 0.15404 0.15668 0.16472 0.16768 0.18033 0.18391 0.18616 0.19456 0.20092 0.20538 0.22141 0.22569 0.24027 0.24423 0.25211 0.25461 0.26786 0.27870 0.28003 0.29574 0.30288 0.30629 0.32397 0.32900 0.34166 0.35895 0.36102 0.36801 0.39324 0.41154 0.42955 0.43583 0.45937 0.48915 0.50494 0.50823 0.51831 0.56006 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7.333941 5.050357 1.110573 2.183139 2.180009 2.803224 2.813745 4.250133 4.250961 6.196906 1.776601 0.000000 5.505269 3.411376 2.181293 1.110406 2.808195 2.180005 4.254980 2.818505 5.274913 4.425133 3.096067 2.541798 0.000000 4.528955 2.693513 2.181833 1.107930 2.816418 2.172308 4.254475 2.800397 5.279630 3.557432 2.531939 3.098402 1.777151 0.000000 6.835839 5.266700 2.180450 2.803630 1.110101 4.244443 2.179512 5.274035 2.803580 6.023603 2.537877 3.095833 3.122992 2.584285 0.000000 7.530727 5.676896 2.181819 2.814920 1.110245 4.250675 2.179814 5.290132 2.801052 6.584625 3.096341 2.533984 2.586459 3.150603 1.775807 0.000000 4.964324 2.724105 2.801648 2.182032 4.247458 1.107457 5.270698 2.171292 6.677331 3.830386 2.573899 3.118852 3.097024 2.536339 4.445862 4.786041 0.000000 5.837004 3.404202 2.827743 2.185164 4.264184 1.108806 5.302304 2.155267 6.701148 4.615356 3.161798 2.601768 2.528512 3.093151 4.795444 4.450977 1.782308 0.000000 9.305615 7.253899 2.807669 4.252682 2.179011 5.272671 1.109390 6.686737 2.181834 8.285116 3.123583 2.582560 4.452777 4.788988 3.093839 2.535584 5.442568 5.184287 0.000000 8.752655 6.938187 2.808463 4.245810 2.177914 5.269542 1.109218 6.675118 2.181870 7.846831 2.574999 3.138327 4.783888 4.436879 2.531380 3.093269 5.148890 5.485208 1.774720 0.000000 4.155651 2.095741 4.260072 2.818355 5.292638 2.181108 6.702411 1.109167 7.832509 3.026640 4.788048 4.458076 2.600454 3.131893 5.462978 5.186839 3.089665 2.505780 6.831582 7.043877 0.000000 4.122822 2.096531 4.755206 3.530466 6.081317 2.185433 7.336103 1.108340 8.646528 3.002029 4.915781 4.897870 3.810076 3.825237 6.259470 6.253247 2.514893 2.452651 7.428794 7.435772 1.788849 0.000000 10.639854 8.935926 4.780171 6.096013 3.539648 7.352147 2.204443 8.666128 1.105583 9.791881 4.933423 4.940711 6.266597 6.267167 3.819360 3.818302 7.452693 7.483665 2.530051 2.529708 8.803292 9.527231 0.000000 9.319491 7.878968 4.283669 5.311222 2.842494 6.714269 2.198182 7.853147 1.106453 8.590698 4.472572 4.815673 5.489288 5.201142 2.616949 3.161657 6.841037 7.086576 3.108307 2.548310 7.989520 8.811937 1.787149 0.000000 9.844415 8.160606 4.283457 5.317253 2.843830 6.717128 2.198296 7.863587 1.106494 8.995831 4.811527 4.471388 5.202079 5.506972 3.167912 2.615640 7.066360 6.855174 2.547869 3.108354 7.802415 8.806448 1.787165 1.785610 0.000000 2.8690013 0.3433039 0.3145355 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= 127 127 127 127 127 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 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= 4095 NPrTT= 20355 LenC2= 3705 LenP2D= 12652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.10D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.907591679871 -442.972048565982 -0.064456886111 -443.186702737209 -0.214654171227 -443.196012934390 -0.009310197181 -443.198452815046 -0.002439880656 -443.200136518119 -0.001683703072 -443.200316320536 -0.000179802418 -443.200317190465 -0.000000869928 -443.200333918038 -0.000016727573 -443.200333944023 -0.000000025985 -443.200333931433 0.000000012590 -443.200333960761 -0.000000029328 -443.200333963873 -0.000000003112 -443.200333963954 -0.000000000081 -443.200333963965 -0.000000000011 -443.200333964 15 4.417675203353e+02 -2.016631454500e+03 6.391834295326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.83108218e-01 -7.45745177e-01 -2.55232148e-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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.067615382 0.026657390 -0.011073489 0.100583133 -0.033509908 0.020462194 0.001525663 0.003356098 -0.001447981 0.003066810 -0.005256033 0.004414009 -0.002889518 -0.005066423 0.000515204 0.000770033 0.004679986 -0.002508991 -0.003177908 0.002732664 -0.001397296 0.028548483 -0.023815473 0.001413855 0.006107038 -0.000354774 0.001350730 -0.066235436 0.033784209 -0.005294591 -0.000297132 -0.002883525 0.007681190 0.002334661 -0.007425386 -0.003351955 -0.000568681 0.002348658 -0.008213710 -0.004165793 0.005545922 0.002699458 -0.001363772 0.007265971 0.003567660 0.000124611 0.003107943 -0.007713411 -0.001013431 -0.001279153 0.006306755 0.001992015 -0.006778570 -0.003822924 0.000500470 -0.007713532 -0.002946545 -0.000020811 -0.003267886 0.007540015 0.000019188 0.002261782 -0.006279112 -0.005891233 -0.003670347 0.001262746 0.008130903 0.000077829 0.000783267 -0.000586198 0.006771539 0.002940935 0.000122285 0.002431019 -0.006888014 0.100583133 0.018299403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -443.229797655283 -443.229849895017 -0.000052239734 -443.229903190943 -0.000053295926 -443.229903000878 0.000000190066 -443.229903226871 -0.000000225994 -443.229903275213 -0.000000048342 -443.229903285550 -0.000000010338 -443.229903286411 -0.000000000860 -443.229903286435 -0.000000000024 -443.229903286431 0.000000000004 -443.229903286 10 4.408773528510e+02 -1.997288292239e+03 6.300883072637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.798419 -14.030278 -10.024796 -9.963147 -9.906131 -9.893620 -9.890891 -9.888896 -9.887540 -9.879635 -0.995451 -0.875567 -0.740828 -0.715133 -0.676203 -0.624839 -0.570118 -0.528305 -0.513365 -0.485887 -0.433710 -0.424285 -0.415834 -0.410356 -0.392527 -0.380726 -0.376002 -0.364379 -0.348933 -0.339190 -0.327819 -0.310328 -0.301274 -0.285357 -0.282624 -0.274899 -0.272594 -0.243819 -0.237059 -0.014305 0.012779 0.050082 0.081604 0.085767 0.095039 0.105911 0.108847 0.134319 0.139586 0.146335 0.147015 0.153415 0.164559 0.170632 0.175218 0.179819 0.183269 0.189432 0.199951 0.203560 0.211049 0.230101 0.235887 0.238667 0.242829 0.256310 0.270359 0.277396 0.288956 0.294591 0.304521 0.307894 0.320355 0.333678 0.344582 0.358680 0.362092 0.382763 0.403059 0.415570 0.435110 0.448474 0.476281 0.489266 0.500163 0.511740 0.548283 0.579511 0.617807 0.652715 0.671579 0.709101 0.780104 0.788053 0.825159 0.838998 0.867564 0.880029 0.925704 0.942980 0.975803 0.987597 0.999598 1.005854 1.020483 1.077870 1.083095 1.084616 1.102848 1.148436 1.151798 1.164546 1.174308 1.190239 1.234471 1.253850 1.339202 1.384836 1.496781 1.593653 22.355976 22.472281 22.539661 22.584902 22.620270 22.649888 22.671509 22.682431 31.463339 41.467833 29.117929 22.045332 15.953851 15.959811 15.957533 15.958091 15.958205 15.958976 15.958286 15.957732 2.760548 2.167030 1.427234 1.404685 1.447363 1.488408 1.493232 1.349749 1.193321 1.366635 1.091976 1.039127 2.377667 1.325728 1.081078 1.232795 1.403775 1.229713 1.066445 1.346737 1.203179 1.084018 1.208689 1.074892 1.189970 1.029787 1.487118 2.022813 2.019218 2.123347 2.166325 2.043691 1.047222 1.066867 1.002999 1.173113 1.054032 1.083999 1.160491 1.055263 1.217541 0.913470 1.181446 1.243696 1.238533 1.050867 1.265188 1.179562 1.316668 1.122503 1.245507 1.460066 1.262718 1.397213 1.533904 1.222932 1.347116 1.234457 1.424244 1.408815 1.482068 1.737815 1.316713 1.379495 1.623634 1.514994 1.775227 1.453902 1.721210 2.536742 1.668303 2.167109 2.598051 2.380422 2.508393 1.465824 2.250844 2.220673 2.044702 2.363124 2.155968 2.316312 2.391790 2.529499 2.590455 2.986988 4.002854 3.908818 3.089750 3.026029 2.992359 2.629313 3.091484 2.883836 2.788113 2.516676 2.584152 2.592041 2.644011 2.632404 2.595613 2.565464 2.917705 2.595442 2.803990 2.692286 3.091374 2.963741 2.793056 4.970656 57.407426 57.414710 57.411046 57.408415 57.399403 57.386575 57.377771 57.371393 80.068224 105.846430 4.408773528510D+02 PT880.300S 2017-07-12T15:55:26.000+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 N C C C C C C C C H H H H H H H H H H H H H H H -0.141569 0.001896 -0.373099 -0.375092 -0.359752 -0.399108 -0.369322 -0.473449 -0.699963 0.072012 0.196450 0.187124 0.188691 0.228435 0.196847 0.187742 0.217603 0.201758 0.198824 0.201560 0.231042 0.239252 0.217787 0.212706 0.211627 0.00000 -9.89362 -9.89089 -9.88890 -9.88754 -9.87964 -0.99545 -0.87557 -0.74083 -0.71513 -0.67620 -0.62484 -0.57012 -0.52830 -0.51336 -0.48589 -0.43371 -0.42429 -0.41583 -0.41036 -0.39253 -0.38073 -0.37600 -0.36438 -0.34893 -0.33919 -0.32782 -0.31033 -0.30127 -0.28536 -0.28262 -0.27490 -0.27259 -0.24382 -0.23706 -0.01431 0.01278 0.05008 0.08160 0.08577 0.09504 0.10591 0.10885 0.13432 0.13959 0.14634 0.14702 0.15341 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0.02278 0.21692 -0.35242 0.54733 0.62753 -1.04056 0.12207 0.60992 0.65736 -0.02237 -0.12170 0.52493 1.57846 -0.50568 1.04901 0.72300 -0.22452 -0.58606 -0.20293 0.05087 0.04109 0.13820 0.38447 -0.13092 -0.13304 -0.08007 -0.01944 -0.00951 -0.04463 0.04814 -0.07215 -0.09448 0.08168 0.02449 -0.00781 -0.00168 -0.00139 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13261 0.85906 0.99046 0.83674 1.10346 1.09183 1.16122 0.31708 0.30687 0.39578 1.15919 0.83115 0.83834 0.54977 1.02214 1.00171 1.05728 0.18805 0.03425 0.29109 1.17431 0.81423 0.72397 0.61910 0.86035 0.88570 0.90591 0.05415 0.14379 0.17968 1.17430 0.81425 0.72417 0.61506 0.86139 0.88904 0.90672 0.05357 0.14778 0.17839 1.17432 0.81424 0.72498 0.61215 0.86157 0.88353 0.90477 0.04928 0.14515 0.18226 1.17430 0.81421 0.72641 0.61401 0.84470 0.89526 0.91788 0.02693 0.15665 0.20125 1.17431 0.81428 0.72465 0.60663 0.85658 0.88540 0.90698 0.06555 0.13723 0.18340 1.17434 0.81429 0.73546 0.66068 0.91315 0.80293 0.91324 0.12575 0.11556 0.18466 1.17426 0.81436 0.72494 0.68451 0.89554 0.89042 0.91304 0.18945 0.18267 0.22567 1.17445 0.81456 0.78486 0.24948 0.84969 0.87940 0.81268 0.15225 0.09999 0.14283 0.51323 0.29589 0.51349 0.30184 0.51337 0.30058 0.51213 0.26802 0.51318 0.29606 0.51341 0.29944 0.51228 0.27225 0.51209 0.28570 0.51414 0.29197 0.51410 0.29038 0.51141 0.26098 0.51255 0.25006 0.51133 0.27283 0.51081 0.27818 0.51090 0.27949 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 N C C C C C C C C H H H H H H H H H H H H H H H -0.195126 0.027039 -0.361183 -0.364675 -0.352256 -0.371599 -0.355004 -0.440063 -0.694862 0.039813 0.190883 0.184671 0.186058 0.219853 0.190762 0.187142 0.215469 0.202215 0.193884 0.195526 0.227607 0.237397 0.215840 0.211005 0.209604 0.00000 8.33084511e-01 -1.15925942e+00 -5.00520834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1175 -2.9465 -1.2722 3.8450 -75.5582 -64.6239 -61.4751 10.9729 4.6950 -0.5175 -8.3391 2.5952 5.7440 10.9729 4.6950 -0.5175 10.4407 -13.9314 -6.5290 -5.5526 -52.1814 -19.5902 -17.8824 -2.4116 -5.0071 7.0509 -4273.0333 -479.8692 -144.2612 186.7381 127.6890 28.1164 -30.3401 41.9597 -33.4114 -814.7288 -676.2610 -106.1059 -37.5349 28.7975 0.7554 0 -443.2299033 3.16E-9 2.063E-5 -6.1999405,1.9294412,4.2704993,8.158048,3.4906495,-0.3847857 C01 [X(C8H15N1O1)] 0.8330845 -1.1592594 -0.5005208 @ -0.000074704 0.000078775 0.000040746 0.000024927 -0.000020589 0.000009104 -0.000008223 0.000011327 -0.000002612 0.000011242 -0.000009577 0.000008607 -0.000015332 0.000007884 0.000008504 -0.000002551 0.000006451 -0.000007236 0.000013322 0.000021412 0.000006065 -0.000009590 0.000020349 0.000003949 -0.000009986 -0.000010865 0.000009035 0.000057197 -0.000080196 -0.000064236 -0.000000690 -0.000004683 0.000002514 -0.000001412 -0.000001947 -0.000003382 0.000000487 0.000002167 -0.000004574 0.000002178 0.000005817 -0.000005162 0.000001340 0.000003662 -0.000002507 0.000001672 -0.000001324 0.000001761 -0.000001181 -0.000005071 -0.000000265 -0.000000783 -0.000008750 -0.000001778 0.000001310 0.000000641 -0.000005498 -0.000002866 -0.000009685 0.000003329 0.000009371 -0.000010196 -0.000009615 0.000008550 -0.000007139 -0.000003202 -0.000003263 0.000004091 0.000008110 -0.000006094 0.000003645 0.000002472 0.000005079 0.000003799 0.000005871 126.0917 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.2,9.2,10.1/rA:25O1N2CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000138341 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.2,9.2,10.1/rA:25O1N2CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22739.inp" -scrdir="/scratch/" chk=000138341-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138341 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000120 0.000034 0.021056 0.008454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.571276e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.0927265522 130 300 130 39 39 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 0 126.0917 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.2,9.2,10.1/rA:25O1N2CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435830 0.000000 6.589123 4.461541 0.000000 5.225252 3.046405 1.545026 0.000000 7.316443 5.455569 1.545399 2.579637 0.000000 4.891803 2.474151 2.573769 1.543173 3.957433 0.000000 8.730866 6.857420 2.581964 3.963485 1.545825 5.155719 0.000000 3.795095 1.451431 3.958957 2.581065 5.160652 1.543365 6.505595 0.000000 9.637939 7.965780 3.960539 5.155779 2.576167 6.497669 1.544052 7.736768 0.000000 1.223258 1.216707 5.522292 4.121262 6.373250 3.685367 7.793669 2.582632 8.799021 0.000000 6.630471 4.596467 1.110202 2.179264 2.179483 2.803315 2.805791 4.241254 4.246714 5.609303 0.000000 7.333942 5.050357 1.110573 2.183139 2.180009 2.803225 2.813745 4.250133 4.250961 6.196906 1.776601 0.000000 5.505270 3.411376 2.181293 1.110406 2.808195 2.180006 4.254980 2.818505 5.274913 4.425133 3.096067 2.541798 0.000000 4.528956 2.693513 2.181833 1.107929 2.816418 2.172307 4.254474 2.800396 5.279630 3.557432 2.531939 3.098402 1.777150 0.000000 6.835840 5.266700 2.180450 2.803630 1.110101 4.244444 2.179511 5.274035 2.803580 6.023603 2.537878 3.095834 3.122992 2.584286 0.000000 7.530727 5.676895 2.181818 2.814919 1.110246 4.250674 2.179814 5.290131 2.801053 6.584624 3.096340 2.533984 2.586458 3.150603 1.775807 0.000000 4.964325 2.724106 2.801648 2.182032 4.247458 1.107457 5.270697 2.171293 6.677332 3.830386 2.573898 3.118852 3.097024 2.536339 4.445862 4.786041 0.000000 5.837004 3.404202 2.827743 2.185164 4.264184 1.108806 5.302304 2.155267 6.701149 4.615355 3.161798 2.601769 2.528512 3.093150 4.795444 4.450977 1.782308 0.000000 9.305615 7.253898 2.807669 4.252681 2.179011 5.272671 1.109391 6.686737 2.181835 8.285115 3.123583 2.582559 4.452776 4.788988 3.093839 2.535584 5.442567 5.184287 0.000000 8.752655 6.938187 2.808463 4.245810 2.177914 5.269542 1.109217 6.675118 2.181870 7.846831 2.575000 3.138326 4.783888 4.436879 2.531380 3.093269 5.148889 5.485208 1.774720 0.000000 4.155651 2.095741 4.260072 2.818355 5.292638 2.181107 6.702410 1.109167 7.832509 3.026640 4.788047 4.458075 2.600453 3.131892 5.462978 5.186838 3.089666 2.505780 6.831581 7.043876 0.000000 4.122823 2.096531 4.755206 3.530466 6.081317 2.185432 7.336103 1.108341 8.646528 3.002029 4.915780 4.897870 3.810077 3.825236 6.259471 6.253246 2.514893 2.452651 7.428793 7.435771 1.788850 0.000000 10.639854 8.935926 4.780171 6.096012 3.539648 7.352147 2.204443 8.666128 1.105583 9.791881 4.933423 4.940711 6.266597 6.267167 3.819360 3.818302 7.452693 7.483665 2.530052 2.529708 8.803292 9.527231 0.000000 9.319491 7.878968 4.283668 5.311222 2.842494 6.714269 2.198182 7.853147 1.106452 8.590698 4.472573 4.815673 5.489288 5.201143 2.616949 3.161657 6.841037 7.086577 3.108307 2.548311 7.989520 8.811937 1.787148 0.000000 9.844416 8.160606 4.283456 5.317253 2.843830 6.717128 2.198296 7.863587 1.106495 8.995831 4.811527 4.471388 5.202079 5.506973 3.167912 2.615640 7.066360 6.855174 2.547869 3.108354 7.802415 8.806449 1.787165 1.785610 0.000000 C8H15NO 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 0 126.0917 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.2,9.2,10.1/rA:25O1N2CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.8690012 0.3433039 0.3145355 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= 4095 NPrTT= 20355 LenC2= 3705 LenP2D= 12652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.10D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.954442326427 -442.970146170345 -0.015703843918 -443.114735259718 -0.144589089373 -442.131020514783 0.983714744935 -443.115990554964 -0.984970040181 -443.223743741389 -0.107753186426 -443.228248783098 -0.004505041709 -443.229923373905 -0.001674590806 -443.229929803219 -0.000006429315 -443.229957187088 -0.000027383868 -443.229957241121 -0.000000054033 -443.229957270800 -0.000000029680 -443.229957272119 -0.000000001319 -443.229957285548 -0.000000013429 -443.229957286054 -0.000000000507 -443.229957286100 -0.000000000046 -443.229957286095 0.000000000005 -443.229957286 17 4.408772139070e+02 -1.997288026520e+03 6.300881287751e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388205. 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= 8515 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= 4.55D-15 1.28D-09 XBig12= 1.16D+02 5.37D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 1.16D+02 3.55D+00. 75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 3.67D-01 1.06D-01. 74 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 4.67D-05 6.59D-04. 33 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 3.29D-09 5.05D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 8.44D-14 4.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 335 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.733 12.119 94.359 -0.586 -0.704 72.837 171.658 48.086 169.933 -2.766 -4.680 119.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT650.800S 2017-07-12T15:58:40.000+02:00 -18.79843 -14.03030 -10.02481 -9.96315 -9.90612 -9.89362 -9.89089 -9.88890 -9.88754 -9.87964 -0.99546 -0.87558 -0.74083 -0.71513 -0.67620 -0.62484 -0.57012 -0.52830 -0.51336 -0.48589 -0.43371 -0.42429 -0.41584 -0.41036 -0.39253 -0.38073 -0.37601 -0.36438 -0.34893 -0.33919 -0.32782 -0.31033 -0.30127 -0.28535 -0.28262 -0.27490 -0.27260 -0.24383 -0.23707 -0.01432 0.01277 0.05007 0.08161 0.08577 0.09505 0.10592 0.10885 0.13432 0.13958 0.14634 0.14702 0.15342 0.16456 0.17064 0.17522 0.17982 0.18327 0.18943 0.19995 0.20356 0.21104 0.23009 0.23588 0.23866 0.24283 0.25630 0.27035 0.27740 0.28896 0.29460 0.30452 0.30790 0.32034 0.33368 0.34458 0.35868 0.36209 0.38278 0.40308 0.41558 0.43513 0.44849 0.47629 0.48927 0.50017 0.51174 0.54829 0.57951 0.61780 0.65270 0.67159 0.70911 0.78010 0.78805 0.82515 0.83900 0.86756 0.88003 0.92570 0.94299 0.97579 0.98759 0.99959 1.00585 1.02047 1.07787 1.08310 1.08462 1.10285 1.14844 1.15180 1.16454 1.17430 1.19024 1.23447 1.25385 1.33920 1.38484 1.49678 1.59364 22.35597 22.47228 22.53966 22.58490 22.62027 22.64989 22.67151 22.68243 31.46331 41.46782 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 N C C C C C C C C H H H H H H H H H H H H H H H -0.195113 0.027040 -0.361199 -0.364828 -0.352247 -0.371378 -0.355078 -0.440032 -0.694782 0.039773 0.190880 0.184691 0.186065 0.219896 0.190770 0.187135 0.215409 0.202189 0.193904 0.195538 0.227592 0.237374 0.215824 0.210987 0.209589 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.195113 0.027040 0.014372 0.041133 0.025658 0.046221 0.034363 0.024935 -0.058383 0.039773 0.00000 -8.51841471e-01 -1.22541840e+00 2.46279129e-01 1.20732511e+02 1.21192166e+01 9.43587762e+01 -5.85754148e-01 -7.04343227e-01 7.28372917e+01 -5.9483 -0.0003 0.0006 0.0008 8.8694 13.6755 31.2926 41.2701 62.8769 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 31.0433 40.7082 62.8520 71.7613 100.4513 122.0841 127.1451 158.5047 221.6064 230.9878 259.1505 369.0438 417.8749 504.4436 508.8898 532.3089 723.5962 727.3020 753.2868 807.3738 851.2586 890.2476 904.1730 981.1034 997.9268 1032.8053 1056.2897 1076.5241 1084.7274 1121.4070 1138.8546 1194.9138 1219.0019 1244.4879 1260.8809 1282.6681 1288.4295 1295.2225 1300.2638 1339.5032 1347.8979 1356.3336 1367.7774 1389.0962 1406.8441 1455.9094 1463.9038 1465.3981 1468.3838 1473.9822 1476.3687 1482.2586 1488.4285 2323.2287 2951.4659 2955.5260 2962.0994 2963.8557 2968.6853 2972.5515 2982.6492 2988.6150 3003.2952 3016.6950 3021.9632 3034.8795 3054.1748 3068.9792 3071.5673 4.8325 1.9660 3.1203 4.2220 3.0854 1.8092 2.9465 3.0170 1.1558 2.1660 3.2289 3.4408 2.7322 11.3758 2.8269 10.4748 1.1460 1.3691 1.4481 1.5181 1.6736 1.6656 1.4009 1.6995 2.1801 2.2296 2.8095 2.4147 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