Gaussian 09 GINC-KIMIK2030 CBGUSER 000138440 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 92.0523 0 1 AuxInfo=1/0/N:4,5,6,3,7,1,2/E:(1,2)/CRV:5.3,7.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13864.inp" -scrdir="/scratch/" chk=000138440.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 000138440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 15 7 4 5 6 8 5 9 10 11 12 7 13 14 1.3577 0.9811 1.2219 1.4942 1.4944 1.4964 1.0828 1.5006 1.083 1.0833 1.0833 1.083 1.5056 1.0966 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 5 6 3 3 5 5 9 3 3 4 4 11 3 3 3 7 7 13 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 15 6 8 6 8 8 9 10 9 10 10 11 12 11 12 12 7 13 14 13 14 14 2 6 6 111.8905 118.8106 117.5982 118.8101 118.5039 113.188 118.9214 117.7956 117.7241 117.688 114.3079 117.7415 118.9444 117.7414 117.7058 114.3099 113.2884 110.8876 108.3869 107.8388 107.9221 108.374 123.7548 110.1271 126.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 8 8 6 6 8 8 4 4 4 5 5 5 8 8 8 9 9 10 10 3 3 13 13 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 2 6 9 10 9 10 11 12 11 12 7 13 14 7 13 14 7 13 14 11 12 11 12 1 2 1 2 1 2 0.023 179.9688 1.5356 -143.8397 144.151 -1.2243 143.7532 -1.5719 -0.3449 -145.67 -154.9659 -33.5511 85.2906 -85.0394 36.3753 155.2171 60.8629 -177.7224 -58.8806 -143.3122 -0.0329 -0.0922 143.1871 -178.9649 0.9793 57.9228 -122.133 -58.9561 120.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1670 LenP2D= 6348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.25D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00228 0.02051 0.02243 0.02425 0.03156 0.03190 0.03509 0.03921 0.04035 0.04872 0.05388 0.09202 0.09791 0.10581 0.10640 0.13339 0.14590 0.15760 0.16658 0.17450 0.22279 0.23602 0.26422 0.27783 0.29097 0.30569 0.32278 0.34053 0.34121 0.35004 0.35604 0.35634 0.35645 0.35685 0.36591 0.45984 0.51662 0.96754 RFO step: Lambda=-1.57450800D-07. 1 2 3 0.00298399 0.00000476 0.00000000 0.00000273 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.65689 1.88246 2.36114 2.89893 2.90045 2.87501 2.06887 2.90987 2.06943 2.06669 2.06603 2.06924 2.87094 2.08833 2.09761 1.90273 2.08562 2.04055 2.09598 2.02393 1.98902 2.06070 2.06571 2.05464 2.06498 1.99139 2.06275 2.05893 2.06685 2.05592 1.99272 1.96771 1.95007 1.92866 1.89619 1.86562 1.84992 2.12545 1.93621 2.22125 -0.01536 3.10251 0.04195 -2.47923 2.55774 0.03656 2.49286 -0.02311 -0.01233 -2.52830 -2.83083 -0.68934 1.36589 -1.59788 0.54361 2.59883 0.91917 3.06066 -1.16730 -2.51472 0.00304 -0.00476 2.51300 2.80163 -0.36530 0.63026 -2.53666 -1.35897 1.75729 0.00018 -0.00002 -0.00024 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00048 -0.00005 -0.00026 -0.00008 -0.00010 -0.00013 -0.00012 -0.00026 -0.00011 -0.00008 -0.00008 -0.00010 -0.00037 -0.00012 0.00000 -0.00020 -0.00016 -0.00024 -0.00043 0.00002 0.00051 -0.00004 -0.00010 -0.00009 -0.00026 0.00029 -0.00013 0.00001 -0.00022 -0.00005 0.00023 0.00021 -0.00018 -0.00034 0.00024 0.00001 0.00007 -0.00011 0.00005 0.00006 -0.00003 -0.00041 -0.00040 -0.00074 -0.00003 -0.00037 0.00024 0.00000 -0.00012 -0.00037 0.00355 0.00389 0.00364 0.00323 0.00357 0.00332 0.00343 0.00377 0.00352 -0.00005 -0.00004 -0.00004 -0.00004 -0.00363 -0.00403 -0.00372 -0.00412 -0.00392 -0.00432 0.00015 0.00004 -0.00005 0.00005 0.00005 0.00004 0.00006 0.00021 0.00006 0.00004 0.00004 0.00005 0.00016 0.00002 0.00003 0.00000 0.00013 -0.00005 0.00016 -0.00012 -0.00010 -0.00005 -0.00002 0.00009 0.00020 -0.00012 0.00004 -0.00005 0.00016 -0.00002 -0.00007 -0.00006 0.00017 0.00001 0.00005 -0.00019 0.00001 0.00002 -0.00021 0.00019 -0.00020 -0.00027 0.00005 0.00041 -0.00003 0.00033 -0.00028 -0.00013 -0.00016 0.00000 0.00082 0.00097 0.00109 0.00102 0.00117 0.00129 0.00089 0.00104 0.00116 -0.00015 -0.00006 0.00009 0.00019 -0.00011 -0.00018 -0.00033 -0.00040 -0.00026 -0.00033 0.00063 -0.00001 -0.00031 -0.00003 -0.00005 -0.00009 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00021 -0.00010 0.00003 -0.00019 -0.00003 -0.00029 -0.00026 -0.00009 0.00041 -0.00009 -0.00013 0.00001 -0.00006 0.00017 -0.00009 -0.00004 -0.00006 -0.00007 0.00016 0.00015 -0.00001 -0.00033 0.00029 -0.00018 0.00007 -0.00009 -0.00017 0.00025 -0.00023 -0.00067 -0.00036 -0.00033 -0.00006 -0.00004 -0.00004 -0.00013 -0.00028 -0.00037 0.00437 0.00486 0.00473 0.00425 0.00474 0.00461 0.00432 0.00481 0.00468 -0.00020 -0.00010 0.00005 0.00015 -0.00374 -0.00421 -0.00405 -0.00452 -0.00418 -0.00465 2.65752 1.88245 2.36083 2.89890 2.90040 2.87493 2.06882 2.90982 2.06938 2.06665 2.06599 2.06919 2.87073 2.08822 2.09764 1.90254 2.08559 2.04026 2.09572 2.02384 1.98943 2.06061 2.06558 2.05465 2.06493 1.99156 2.06265 2.05889 2.06679 2.05584 1.99287 1.96786 1.95006 1.92833 1.89648 1.86544 1.84999 2.12536 1.93604 2.22149 -0.01560 3.10184 0.04159 -2.47956 2.55768 0.03653 2.49282 -0.02325 -0.01261 -2.52868 -2.82646 -0.68448 1.37061 -1.59363 0.54835 2.60344 0.92349 3.06547 -1.16262 -2.51492 0.00294 -0.00471 2.51315 2.79789 -0.36951 0.62622 -2.54118 -1.36315 1.75263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000039 0.009457 0.002985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.745836e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 15 7 4 5 6 8 5 9 10 11 12 7 13 14 1.406 0.9962 1.2495 1.534 1.5349 1.5214 1.0948 1.5398 1.0951 1.0936 1.0933 1.095 1.5192 1.1051 1.11 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 5 5 6 3 3 5 5 9 3 3 4 4 11 3 3 3 7 7 13 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 15 6 8 6 8 8 9 10 9 10 10 11 12 11 12 12 7 13 14 13 14 14 2 6 6 109.0184 119.4973 116.9151 120.0909 115.9625 113.9623 118.0693 118.3566 117.7222 118.3149 114.0983 118.1867 117.9679 118.4216 117.7953 114.1742 112.7416 111.7308 110.5041 108.6438 106.892 105.9925 121.7794 110.9365 127.268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 15 15 6 6 8 8 6 6 8 8 4 4 4 5 5 5 8 8 8 9 9 10 10 3 3 13 13 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 2 6 9 10 9 10 11 12 11 12 7 13 14 7 13 14 7 13 14 11 12 11 12 1 2 1 2 1 -0.8803 177.7609 2.4036 -142.0492 146.5478 2.0949 142.8305 -1.3243 -0.7064 -144.8612 -162.1944 -39.4961 78.2595 -91.5518 31.1465 148.9021 52.6647 175.363 -66.8814 -144.0831 0.1741 -0.2728 143.9844 160.5213 -20.9302 36.1114 -145.3401 -77.8634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0523 AuxInfo=1/0/N:4,5,6,3,7,1,2/E:(1,2)/CRV:5.3,7.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.275968 0.000000 3.687043 2.844055 0.000000 4.890887 4.265695 1.494244 0.000000 4.533882 3.441439 1.494364 1.500635 0.000000 2.348857 2.434908 1.496376 2.574292 2.574390 0.000000 1.357715 1.221899 2.507490 3.848869 3.349632 1.505622 0.000000 4.049451 2.860761 1.082783 2.214557 2.224835 2.165065 2.811233 0.000000 4.983569 4.817539 2.229545 1.082999 2.221916 2.763258 4.171232 3.105225 0.000000 5.807332 5.007703 2.217182 1.083277 2.221731 3.473834 4.710400 2.501100 1.819956 0.000000 5.300033 3.801347 2.216665 2.222319 1.083259 3.473152 4.021519 2.515343 3.099337 2.508224 0.000000 4.383679 3.548899 2.229879 2.221680 1.082963 2.763767 3.375803 3.117711 2.507964 3.098315 1.819930 0.000000 2.575197 3.118124 2.147474 2.706805 2.720831 1.096562 2.116810 3.071019 2.508249 3.742853 3.759344 2.533754 0.000000 2.584105 3.112967 2.115293 3.022674 3.439927 1.095831 2.117351 2.479462 3.105154 3.745683 4.304607 3.761822 1.777880 0.000000 0.981059 2.404744 4.443647 5.725432 5.206493 3.228876 1.949128 4.694756 5.888292 6.624731 5.864479 5.019513 3.488032 3.494868 0.000000 6.5941023 1.5293489 1.3524147 -9.89244 -9.89005 -1.03578 -0.94949 -0.80259 -0.69854 -0.58493 -0.53694 -0.51081 -0.46207 -0.43832 -0.42415 -0.41246 -0.40487 -0.35032 -0.33529 -0.31834 -0.31588 -0.28093 -0.25841 -0.25142 -0.22995 -0.03848 0.04070 0.09449 0.09814 0.10220 0.11271 0.12441 0.14034 0.16957 0.18170 0.19479 0.21375 0.22983 0.24993 0.25823 0.26575 0.28816 0.29672 0.30150 0.31229 0.33738 0.35972 0.36794 0.40112 0.41042 0.44102 0.45881 0.47966 0.48728 0.53341 0.54552 0.60528 0.62846 0.66301 0.72431 0.77023 0.82700 0.86589 0.87403 0.92733 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2.272596 3.541764 4.783460 2.549349 1.836656 0.000000 5.295042 4.152320 2.266341 2.273528 1.093294 3.549914 4.142460 2.530664 3.158628 2.578936 0.000000 4.321716 4.035571 2.265208 2.267737 1.094996 2.832895 3.546547 3.138499 2.559873 3.158271 1.837064 0.000000 2.497869 3.272649 2.186513 2.816944 2.788251 1.105094 2.145401 3.121460 2.633229 3.861533 3.824852 2.580228 0.000000 2.785875 3.043020 2.174813 3.066572 3.519953 1.110009 2.126078 2.609653 3.103979 3.802112 4.408331 3.818819 1.768975 0.000000 0.996153 2.391696 4.474751 5.804311 5.231714 3.277121 1.970246 4.736188 5.979498 6.713419 5.869198 5.022261 3.460041 3.642723 0.000000 6.1473913 1.4263734 1.3096963 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1665 LenP2D= 6306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.62D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.100213837539 -345.168724484049 -0.068510646510 -345.223629639821 -0.054905155772 -344.837031198233 0.386598441587 -345.276787033304 -0.439755835070 -345.307545006919 -0.030757973615 -345.312342585232 -0.004797578313 -345.312429804293 -0.000087219061 -345.312434610514 -0.000004806221 -345.312419778869 0.000014831646 -345.312419802063 -0.000000023194 -345.312419832626 -0.000000030563 -345.312419838294 -0.000000005668 -345.312419838986 -0.000000000692 -345.312419838988 -0.000000000002 -345.312419838988 0.000000000000 -345.312419838991 -0.000000000003 -345.312419839 17 3.442397923760e+02 -1.404566503022e+03 4.165962256866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.89868268e-02 -5.75237034e-01 9.25915531e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019231159 -0.024775967 0.008265139 0.006680350 0.043376755 -0.007557886 0.019515237 -0.001206609 -0.009120486 -0.022391354 -0.015954654 -0.003596819 -0.006377010 0.023150076 0.012263938 0.000272515 -0.003405232 -0.003654340 -0.024268773 -0.018648132 -0.000515577 -0.000994292 0.006212598 -0.006118057 -0.000796453 -0.007584043 0.002899359 -0.006247831 -0.000930947 -0.003785014 -0.002458589 0.006665012 0.000599344 0.004045422 0.000934056 0.006715808 -0.000038569 -0.005851692 0.004019889 0.004138106 -0.009229028 -0.000865767 0.009690083 0.007247806 0.000450470 0.043376755 0.012082769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -345.319776488339 -345.319865785172 -0.000089296833 -345.319865688918 0.000000096254 -345.319866149246 -0.000000460328 -345.319923838703 -0.000057689457 -345.319923620246 0.000000218456 -345.319923899274 -0.000000279027 -345.319923899600 -0.000000000326 -345.319923903967 -0.000000004367 -345.319923904191 -0.000000000224 -345.319923904189 0.000000000001 -345.319923904191 -0.000000000002 -345.319923904 12 3.436924968741e+02 -1.390640872397e+03 4.099796648108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 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 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 -18.811427 -18.768399 -10.039254 -9.922447 -9.913999 -9.901687 -9.900055 -1.016933 -0.937038 -0.786303 -0.694520 -0.571605 -0.538899 -0.507405 -0.458733 -0.434073 -0.417314 -0.411993 -0.400417 -0.347058 -0.338575 -0.321903 -0.318766 -0.277527 -0.258148 -0.252184 -0.233405 -0.051754 0.037295 0.084151 0.091817 0.095916 0.102936 0.120650 0.122662 0.148269 0.172267 0.188980 0.196638 0.219309 0.245315 0.249868 0.267385 0.276546 0.290709 0.295623 0.311513 0.334176 0.351358 0.368385 0.389483 0.401004 0.422202 0.427032 0.457302 0.469483 0.502054 0.540034 0.598280 0.629095 0.651502 0.731244 0.773525 0.796131 0.840509 0.869325 0.922032 0.943901 0.949267 1.006623 1.036158 1.102172 1.113991 1.182014 1.215519 1.237279 1.355321 1.560176 1.688853 22.349731 22.463790 22.590523 22.616727 22.646987 41.450693 41.526408 29.116185 29.117192 15.958274 15.955973 15.958590 15.958130 15.958089 2.511787 2.858889 1.446898 1.544861 1.800772 1.327962 1.417395 1.230861 1.452184 1.663547 1.387796 1.675054 1.547115 2.210920 1.063392 1.235191 2.386954 1.334942 1.368241 2.359055 2.272350 1.561539 1.217474 1.190698 1.083078 1.156842 1.210279 1.724127 1.903076 1.169366 1.657560 1.143899 1.200348 1.272352 1.063636 1.663115 1.723857 1.016902 1.285666 1.470116 1.519934 1.601674 1.340763 2.139605 1.662078 2.788892 2.319624 2.436823 2.414675 3.011355 1.840914 2.654633 2.129300 2.620529 2.435459 2.615332 2.588711 2.794238 3.071203 3.008519 2.924440 2.947573 2.746116 2.708059 2.618367 2.603172 2.525359 2.650360 2.829331 2.746705 4.874052 5.176570 57.412631 57.419226 57.394482 57.378004 57.376280 105.854834 105.842678 3.436924968741D+02 PT421.700S 2017-07-12T15:06:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.400163 -0.210021 -0.091893 -0.530626 -0.494605 -0.529168 0.169270 0.261117 0.224698 0.248711 0.249045 0.226688 0.242380 0.258315 0.376254 0.00000 -9.90169 -9.90006 -1.01693 -0.93704 -0.78630 -0.69452 -0.57160 -0.53890 -0.50741 -0.45873 -0.43407 -0.41731 -0.41199 -0.40042 -0.34706 -0.33858 -0.32190 -0.31877 -0.27753 -0.25815 -0.25218 -0.23340 -0.05175 0.03730 0.08415 0.09182 0.09592 0.10294 0.12065 0.12266 0.14827 0.17227 0.18898 0.19664 0.21931 0.24531 0.24987 0.26738 0.27655 0.29071 0.29562 0.31151 0.33418 0.35136 0.36838 0.38948 0.40100 0.42220 0.42703 0.45730 0.46948 0.50205 0.54003 0.59828 0.62909 0.65150 0.73124 0.77352 0.79613 0.84051 0.86933 0.92203 0.94390 0.94927 1.00662 1.03616 1.10217 1.11399 1.18201 1.21552 1.23728 1.35532 1.56018 1.68885 22.34973 22.46379 22.59052 22.61673 22.64699 41.45069 41.52641 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 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 -18.81143 -18.76840 -10.03925 -9.92245 -9.91400 -9.90169 -9.90006 -1.01693 -0.93704 -0.78630 -0.69452 -0.57160 -0.53890 -0.50741 -0.45873 -0.43407 -0.41731 -0.41199 -0.40042 -0.34706 -0.33858 -0.32190 -0.31877 -0.27753 -0.25815 -0.25218 -0.23340 -0.05175 0.03730 0.08415 0.09182 0.09592 0.10294 0.12065 0.12266 0.14827 0.17227 0.18898 0.19664 0.21931 0.24531 0.24987 0.26738 0.27655 0.29071 0.29562 0.31151 0.33418 0.35136 0.36838 0.38948 0.40100 0.42220 0.42703 0.45730 0.46948 0.50205 0.54003 0.59828 0.62909 0.65150 0.73124 0.77352 0.79613 0.84051 0.86933 0.92203 0.94390 0.94927 1.00662 1.03616 1.10217 1.11399 1.18201 1.21552 1.23728 1.35532 1.56018 1.68885 22.34973 22.46379 22.59052 22.61673 22.64699 41.45069 41.52641 0.58055 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.09538 0.08859 0.00349 0.01585 -0.01470 0.00094 0.00172 -0.00012 0.00688 0.02353 -0.01067 0.03045 0.01353 0.03898 0.00497 -0.00937 0.00007 -0.00555 -0.00267 0.00673 -0.00004 0.05301 0.00065 -0.00279 -0.00147 -0.00119 -0.00990 0.01562 0.01931 0.00401 0.02230 0.02144 -0.00693 0.01265 0.00896 -0.01290 0.00041 0.00250 0.00353 -0.01040 0.00484 0.00316 -0.00524 -0.00060 -0.00418 -0.00513 -0.01043 0.01176 0.00168 -0.00587 -0.00271 0.00422 -0.00227 -0.00048 0.01373 0.00798 -0.00219 -0.00107 0.03458 0.01740 -0.00595 -0.03240 -0.02664 0.00770 -0.00179 0.00246 0.00188 0.00027 -0.01128 0.00397 0.08719 0.11354 -0.00131 -0.00032 -0.00069 0.00044 -0.00092 -1.50913 0.84718 0.45928 0.00005 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.12669 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-0.13257 -0.75090 -0.75886 -0.03320 0.28034 -1.77339 -0.08706 0.39115 0.63120 -0.05360 0.28045 -0.13376 -0.00443 0.20659 -0.35468 -0.10783 -0.54154 0.23332 0.30346 -0.00761 -0.04521 -0.04564 -0.00035 -0.04721 -0.00610 0.00460 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 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13239 0.85935 0.95535 0.89014 1.01120 1.20698 1.22226 0.23058 0.44139 0.47056 1.13255 0.85915 0.97876 0.84941 1.28031 1.04303 1.05038 0.44132 0.24766 0.34966 1.17424 0.81436 0.73296 0.50484 0.83304 0.90111 0.90808 -0.00192 0.09250 0.14522 1.17423 0.81445 0.73176 0.59729 0.87608 0.88767 0.91210 0.14337 0.15502 0.21244 1.17425 0.81445 0.73395 0.58521 0.89996 0.88615 0.88638 0.17939 0.17222 0.15681 1.17424 0.81419 0.73104 0.64797 0.85212 0.89883 0.94128 0.07172 0.15930 0.21613 1.17473 0.81398 0.81375 0.23554 0.85505 0.82456 0.72763 0.10215 0.10568 0.15141 0.51443 0.22514 0.51310 0.26623 0.51362 0.24423 0.51359 0.24322 0.51288 0.26386 0.50688 0.25197 0.50433 0.24014 0.47327 0.15173 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.420206 -0.232219 -0.104442 -0.504422 -0.488774 -0.506820 0.195521 0.260433 0.220663 0.242148 0.243182 0.223252 0.241151 0.255530 0.375004 0.00000 -1.18323448e-01 -5.11484592e-01 2.30814582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3007 -1.3001 0.5867 1.4577 -37.0942 -44.8657 -42.4450 -0.9731 2.3945 2.3370 4.3741 -3.3974 -0.9767 -0.9731 2.3945 2.3370 42.0935 1.9175 3.1998 -7.2281 5.3415 1.6825 0.6523 0.9714 2.5444 7.6586 -740.6629 -178.2579 -118.1425 8.1020 48.8082 -4.5896 11.8413 7.0772 9.4131 -186.6347 -170.3409 -50.7060 11.4654 0.7814 -1.5711 0 -345.3199239 2.621E-9 7.835E-5 3.2520451,-2.5259182,-0.7261268,-0.7234755,1.7802779,1.7374824 C01 [X(C5H8O2)] -0.1183234 -0.5114846 0.2308146 @ 0.000127909 -0.000088533 0.000100104 -0.000009569 -0.000217490 0.000107916 0.000018277 -0.000068947 0.000033498 0.000002304 0.000034151 -0.000013157 0.000009420 0.000023459 -0.000018026 0.000013555 0.000013460 0.000050166 -0.000134485 0.000334114 -0.000193349 -0.000039788 -0.000008742 -0.000002428 0.000009662 0.000010729 0.000000027 0.000010434 -0.000003677 0.000001160 0.000007331 -0.000006951 -0.000005280 -0.000007055 -0.000014718 -0.000014408 -0.000004823 -0.000010660 -0.000024603 0.000008187 0.000016968 -0.000022627 -0.000011359 -0.000013162 0.000001004 92.0523 AuxInfo=1/0/N:4,5,6,3,7,1,2/E:(1,2)/CRV:5.3,7.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000138440 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:4,5,6,3,7,1,2/E:(1,2)/CRV:5.3,7.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5310.inp" -scrdir="/scratch/" chk=000138440-Freq.chk nprocshared=4 mem=3GB #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 000138440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000336 0.000078 0.032993 0.011618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.905530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 291.6488160279 86 200 86 27 27 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,5,6,3,7,1,2/E:(1,2)/CRV:5.3,7.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.321256 0.000000 3.738719 2.924647 0.000000 4.970022 4.447432 1.534047 0.000000 4.535686 3.795594 1.534853 1.539836 0.000000 2.410673 2.483577 1.521391 2.639367 2.648004 0.000000 1.405966 1.249462 2.531745 3.938392 3.480187 1.519236 0.000000 4.153876 2.752813 1.094799 2.252193 2.241789 2.205936 2.789851 0.000000 5.055959 5.023837 2.265720 1.095098 2.266978 2.821632 4.271703 3.152360 0.000000 5.914781 5.125781 2.267827 1.093646 2.272595 3.541763 4.783459 2.549348 1.836656 0.000000 5.295042 4.152320 2.266342 2.273528 1.093294 3.549914 4.142460 2.530664 3.158628 2.578936 0.000000 4.321716 4.035571 2.265208 2.267737 1.094996 2.832895 3.546547 3.138500 2.559873 3.158271 1.837064 0.000000 2.497868 3.272648 2.186513 2.816943 2.788251 1.105094 2.145401 3.121460 2.633229 3.861532 3.824852 2.580228 0.000000 2.785875 3.043020 2.174812 3.066571 3.519952 1.110010 2.126078 2.609653 3.103979 3.802111 4.408331 3.818819 1.768975 0.000000 0.996154 2.391696 4.474751 5.804311 5.231714 3.277121 1.970247 4.736189 5.979499 6.713419 5.869199 5.022262 3.460042 3.642723 0.000000 C5H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,5,6,3,7,1,2/E:(1,2)/CRV:5.3,7.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3s4;s3;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;; 6.1473938 1.4263737 1.3096966 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= 1711 NPrTT= 8686 LenC2= 1665 LenP2D= 6306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.62D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.119362420912 -345.181056283641 -0.061693862728 -345.216961173101 -0.035904889460 -344.890107722063 0.326853451038 -345.294372554623 -0.404264832560 -345.310966065156 -0.016593510533 -345.319727729647 -0.008761664491 -345.319879957137 -0.000152227491 -345.319885736360 -0.000005779223 -345.319916172613 -0.000030436253 -345.319916013074 0.000000159538 -345.319916225472 -0.000000212398 -345.319916236786 -0.000000011314 -345.319916241180 -0.000000004394 -345.319916241370 -0.000000000190 -345.319916241379 -0.000000000009 -345.319916241376 0.000000000003 -345.319916241 17 3.436925445023e+02 -1.390641052223e+03 4.099797754513e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7939346. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.32D-15 2.08D-09 XBig12= 7.41D+01 5.39D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.32D-15 2.08D-09 XBig12= 4.64D+01 1.88D+00. 45 vectors produced by pass 2 Test12= 3.32D-15 2.08D-09 XBig12= 1.82D-01 7.37D-02. 45 vectors produced by pass 3 Test12= 3.32D-15 2.08D-09 XBig12= 6.67D-05 1.01D-03. 24 vectors produced by pass 4 Test12= 3.32D-15 2.08D-09 XBig12= 3.37D-09 6.12D-06. 3 vectors produced by pass 5 Test12= 3.32D-15 2.08D-09 XBig12= 1.46D-13 5.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 207 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.286 0.652 56.365 2.304 0.021 47.122 93.239 0.318 110.719 4.707 -5.459 76.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT199.600S 2017-07-12T15:07:21.000+02:00 -18.81143 -18.76840 -10.03925 -9.92245 -9.91399 -9.90168 -9.90005 -1.01693 -0.93704 -0.78630 -0.69452 -0.57160 -0.53890 -0.50740 -0.45873 -0.43407 -0.41731 -0.41199 -0.40042 -0.34706 -0.33857 -0.32190 -0.31877 -0.27753 -0.25814 -0.25218 -0.23340 -0.05175 0.03730 0.08416 0.09182 0.09593 0.10295 0.12065 0.12266 0.14827 0.17227 0.18898 0.19665 0.21932 0.24533 0.24987 0.26739 0.27655 0.29071 0.29563 0.31151 0.33420 0.35136 0.36838 0.38948 0.40101 0.42222 0.42704 0.45730 0.46948 0.50205 0.54004 0.59829 0.62910 0.65150 0.73124 0.77353 0.79613 0.84052 0.86933 0.92203 0.94390 0.94927 1.00662 1.03616 1.10218 1.11399 1.18202 1.21553 1.23728 1.35531 1.56017 1.68885 22.34973 22.46379 22.59053 22.61673 22.64699 41.45069 41.52641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.420201 -0.232237 -0.104408 -0.504389 -0.488798 -0.506896 0.195575 0.260437 0.220655 0.242130 0.243185 0.223249 0.241164 0.255534 0.375001 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.045200 -0.232237 0.156028 -0.041604 -0.022363 -0.010198 0.195575 0.00000 -1.20533694e-01 -5.58858019e-01 4.49228340e-02 6.82856007e+01 6.51515281e-01 5.63649148e+01 2.30433106e+00 2.05676114e-02 4.71223643e+01 -6.3694 -0.0007 -0.0002 0.0003 11.3021 19.7672 38.9016 75.8375 154.5636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4322 75.7342 154.5582 320.6013 340.9343 425.6698 502.8184 586.4536 651.3602 763.5451 794.6006 821.6799 849.2724 875.9599 948.2400 991.5548 1037.1476 1043.2862 1064.4828 1102.8807 1142.1270 1162.1989 1215.6113 1223.4305 1250.2791 1327.3205 1400.4649 1436.2504 1444.9402 1472.8224 1670.3984 2980.0204 3054.4524 3090.8945 3101.0704 3136.9850 3189.0076 3208.7139 3507.9510 4.0010 3.0668 3.6650 2.8150 2.5748 3.6658 1.9814 3.9423 1.3830 1.1546 1.6043 1.8805 4.3632 1.7271 2.4070 2.8229 1.2435 2.1314 1.2667 1.1523 1.7394 1.4064 1.5237 1.4546 1.4925 1.8640 1.7985 1.0973 1.0919 1.3824 8.4018 1.0652 1.0941 1.0518 1.0623 1.0913 1.1166 1.1142 1.0639 0.0031 0.0104 0.0516 0.1705 0.1763 0.3913 0.2951 0.7989 0.3457 0.3966 0.5968 0.7480 1.8542 0.7808 1.2751 1.6352 0.7881 1.3668 0.8457 0.8258 1.3368 1.1193 1.3266 1.2828 1.3746 1.9348 2.0783 1.3336 1.3431 1.7668 13.8122 5.5736 6.0143 5.9204 6.0187 6.3271 6.6907 6.7591 7.7134 0.5952 0.1593 2.3618 2.4289 0.6364 16.5101 26.5785 25.6914 135.1193 0.2474 11.7734 14.6533 8.3019 10.8254 14.8594 36.0175 37.5577 220.7766 9.8012 0.3004 27.8122 1.7438 0.5189 0.2850 2.6673 41.0537 11.9422 31.0887 5.9864 6.5970 215.5397 16.9691 6.7977 24.4093 10.0018 4.9283 0.6912 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