Gaussian 09 GINC-KIMIK2062 CBGUSER 000012301 EM64L-G09RevD.01 17-Apr-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 96.041 0 1 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s1;s4;s2s3s5;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13502.inp" -scrdir="/scratch/" chk=000012301.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 000012301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 4 5 7 15 7 6 8 9 7 10 11 12 13 14 1.424 1.4137 1.357 0.981 1.2218 1.5139 1.0957 1.0957 1.5035 1.0953 1.0953 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 1 1 6 6 8 1 1 1 7 7 10 4 4 4 12 12 13 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 15 6 8 9 8 9 9 7 10 11 10 11 11 12 13 14 13 14 14 3 5 5 111.8236 111.9057 109.0087 109.692 109.6911 109.73 109.7279 108.9796 109.7911 109.6657 109.7637 108.4991 108.4643 110.6309 110.953 110.6198 110.6168 108.8252 108.8282 106.8835 123.9881 110.1948 125.8171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 15 15 1 1 1 8 8 8 9 9 9 1 1 10 10 11 11 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 5 5 5 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 8 9 7 10 11 3 5 12 13 14 12 13 14 12 13 14 2 3 2 3 2 3 179.9984 -59.834 59.8338 179.9994 -60.877 60.8585 -0.0132 -179.9663 -179.9999 -59.1185 59.1169 59.8559 -179.2628 -61.0274 -59.8581 61.0233 179.2587 178.607 -1.3451 58.7695 -121.1826 -61.4574 118.5905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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= 1649 LenP2D= 6095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.57D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.00715 0.01375 0.01510 0.02254 0.04189 0.05412 0.05484 0.05763 0.05787 0.06555 0.07596 0.10864 0.11470 0.13588 0.14276 0.14303 0.15952 0.16000 0.16313 0.20617 0.22213 0.22778 0.25374 0.26977 0.29776 0.31283 0.33490 0.34162 0.34169 0.34240 0.34246 0.34380 0.34734 0.38032 0.45422 0.47686 0.51018 0.88745 RFO step: Lambda=-4.65137205D-07. 1 2 0.00081863 0.00000079 0.00000287 0.00000282 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.78551 2.73466 2.66304 1.88056 2.34684 2.88521 2.10372 2.10370 2.87389 2.10373 2.10421 2.08835 2.08457 2.08458 1.95224 1.90532 1.87003 1.91468 1.91488 1.93975 1.93970 1.88493 1.90423 1.95806 1.95744 1.88781 1.88652 1.86717 1.92722 1.92692 1.92690 1.89658 1.89661 1.88872 2.14472 1.89292 2.24554 3.14113 -1.03450 1.03351 3.13742 -1.05419 1.04785 -0.00237 3.13893 3.14091 -1.04455 1.04317 1.04933 -3.13613 -1.04841 -1.05047 1.04726 3.13498 3.12683 -0.01507 0.99240 -2.14951 -1.02347 2.11781 0.00017 0.00020 0.00026 -0.00002 -0.00006 0.00005 0.00005 0.00005 0.00012 0.00006 0.00005 0.00004 0.00009 0.00009 0.00001 0.00001 -0.00006 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00005 0.00005 -0.00002 -0.00002 -0.00005 0.00008 -0.00014 0.00007 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00002 0.00005 -0.00001 0.00054 0.00020 0.00058 0.00017 0.00009 0.00003 0.00004 0.00004 0.00001 0.00008 0.00009 0.00010 -0.00002 -0.00002 -0.00019 -0.00042 -0.00009 -0.00017 -0.00017 0.00024 0.00023 -0.00005 0.00001 0.00008 0.00008 0.00004 0.00009 -0.00030 0.00007 -0.00015 -0.00015 0.00000 0.00000 0.00023 -0.00034 -0.00008 0.00038 -0.00001 0.00012 -0.00014 -0.00002 0.00010 -0.00018 0.00047 -0.00061 0.00000 -0.00006 0.00005 0.00012 0.00007 0.00018 -0.00013 -0.00018 -0.00008 0.00063 -0.00053 0.00049 -0.00066 0.00078 -0.00037 0.00024 0.00031 0.00034 -0.00015 -0.00021 0.00004 0.00003 0.00004 0.00017 0.00007 0.00001 0.00000 0.00025 0.00025 0.00001 0.00011 -0.00036 0.00006 0.00005 -0.00011 -0.00011 0.00047 -0.00019 0.00011 0.00015 -0.00022 -0.00011 0.00026 -0.00009 0.00039 0.00038 -0.00009 -0.00009 -0.00052 0.00044 -0.00056 0.00012 0.00000 -0.00031 0.00032 0.00004 -0.00030 0.00021 0.00028 0.00033 -0.00003 0.00005 -0.00011 0.00019 0.00027 0.00011 -0.00026 -0.00018 -0.00033 0.00128 0.00133 0.00141 0.00146 0.00128 0.00133 0.00078 0.00051 0.00092 0.00002 -0.00012 0.00007 0.00008 0.00008 0.00018 0.00015 0.00011 0.00010 0.00023 0.00023 -0.00018 -0.00030 -0.00045 -0.00011 -0.00012 0.00013 0.00012 0.00042 -0.00018 0.00019 0.00023 -0.00018 -0.00002 -0.00005 -0.00003 0.00024 0.00023 -0.00009 -0.00009 -0.00028 0.00012 -0.00063 0.00051 -0.00001 -0.00019 0.00018 0.00003 -0.00021 0.00003 0.00074 -0.00028 -0.00004 -0.00001 -0.00006 0.00031 0.00034 0.00029 -0.00039 -0.00036 -0.00041 0.00191 0.00081 0.00190 0.00080 0.00206 0.00096 2.78629 2.73517 2.66396 1.88058 2.34672 2.88529 2.10380 2.10378 2.87407 2.10388 2.10432 2.08846 2.08479 2.08481 1.95207 1.90502 1.86958 1.91457 1.91476 1.93988 1.93983 1.88535 1.90405 1.95825 1.95767 1.88763 1.88650 1.86712 1.92719 1.92716 1.92713 1.89650 1.89652 1.88843 2.14484 1.89229 2.24605 3.14112 -1.03469 1.03369 3.13745 -1.05439 1.04788 -0.00163 3.13865 3.14088 -1.04455 1.04311 1.04964 -3.13579 -1.04812 -1.05086 1.04689 3.13456 3.12874 -0.01427 0.99430 -2.14871 -1.02141 2.11877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000064 0.003065 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.252887e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 4 5 5 5 6 6 6 4 5 7 15 7 6 8 9 7 10 11 12 13 14 1.474 1.4471 1.4092 0.9951 1.2419 1.5268 1.1132 1.1132 1.5208 1.1132 1.1135 1.1051 1.1031 1.1031 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 7 1 1 1 6 6 8 1 1 1 7 7 10 4 4 4 12 12 13 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 15 6 8 9 8 9 9 7 10 11 10 11 11 12 13 14 13 14 14 3 5 5 111.8554 109.1667 107.1447 109.7031 109.7146 111.1395 111.1369 107.9988 109.1043 112.1887 112.153 108.1638 108.0899 106.9808 110.4216 110.4044 110.4031 108.6662 108.6676 108.2155 122.8835 108.4562 128.6602 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 5 5 4 4 4 15 15 1 1 1 8 8 8 9 9 9 1 1 10 10 11 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 4 4 4 5 5 5 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 8 9 7 10 11 3 5 12 13 14 12 13 14 12 13 14 2 3 2 3 2 179.9735 -59.2722 59.2158 179.761 -60.4004 60.0374 -0.1358 179.8477 179.9611 -59.848 59.7694 60.1222 -179.687 -60.0695 -60.1875 60.0034 179.6208 179.1543 -0.8635 56.8601 -123.1577 -58.6405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.041 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s1;s4;s2s3s5;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.575457 0.000000 2.718607 2.277701 0.000000 1.423980 4.695686 4.138785 0.000000 1.413674 2.347459 2.429727 2.350084 0.000000 2.392432 5.954035 4.918692 1.513850 3.673408 0.000000 2.387136 1.356961 1.221836 3.674524 1.503527 4.775175 0.000000 2.068774 4.860668 4.592025 1.095716 2.608143 2.147624 3.993302 0.000000 2.068744 4.849276 4.601033 1.095691 2.608117 2.147578 3.993282 1.783832 0.000000 2.059174 2.590184 3.116211 2.612998 1.095259 3.998497 2.122541 2.987196 2.389313 0.000000 2.060438 2.610375 3.102863 2.614348 1.095329 4.000075 2.122145 2.390791 2.987949 1.801315 0.000000 3.349034 6.832601 5.968422 2.161369 4.498034 1.093526 5.728966 2.494694 2.494663 4.695376 4.696885 0.000000 2.651707 6.124522 4.877569 2.158289 3.977132 1.094969 4.894050 3.062327 2.497936 4.187839 4.551989 1.779747 0.000000 2.651679 6.133378 4.869109 2.158305 3.977118 1.095041 4.894010 2.497998 3.062322 4.550592 4.189631 1.779840 1.759130 0.000000 4.324871 0.980972 2.408175 5.546512 3.227171 6.716875 1.948562 5.750890 5.740876 3.501732 3.517148 7.648142 6.814562 6.822831 0.000000 8.1163227 1.1683004 1.0415285 -9.94277 -9.88141 -1.04177 -0.96788 -0.95104 -0.71739 -0.66409 -0.57656 -0.54751 -0.46227 -0.46164 -0.45047 -0.41693 -0.41192 -0.37026 -0.35769 -0.34062 -0.33122 -0.31235 -0.28454 -0.27037 -0.23423 -0.21147 -0.04223 0.03211 0.06230 0.10083 0.10890 0.11834 0.15524 0.17019 0.17045 0.18319 0.18893 0.19236 0.19996 0.20567 0.25048 0.25821 0.28318 0.29003 0.29014 0.31724 0.33531 0.35959 0.37903 0.39548 0.45306 0.47238 0.51838 0.58025 0.61947 0.63222 0.67918 0.74413 0.76632 0.76868 0.84979 0.86179 0.88870 0.90969 0.94496 0.98899 1.01430 1.01678 1.08567 1.09938 1.10354 1.14290 1.23302 1.27803 1.56346 1.65469 1.76334 22.37819 22.51210 22.56683 22.63670 41.44285 41.51098 41.54699 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|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 -18.81793 -18.76592 -18.76508 -10.03897 -9.96089 -9.94277 -9.88141 -1.04177 -0.96788 -0.95104 -0.71739 -0.66409 -0.57656 -0.54751 -0.46227 -0.46164 -0.45047 -0.41693 -0.41192 -0.37026 -0.35769 -0.34062 -0.33122 -0.31235 -0.28454 -0.27037 -0.23423 -0.21147 -0.04223 0.03211 0.06230 0.10083 0.10890 0.11834 0.15524 0.17019 0.17045 0.18319 0.18893 0.19236 0.19996 0.20567 0.25048 0.25821 0.28318 0.29003 0.29014 0.31724 0.33531 0.35959 0.37903 0.39548 0.45306 0.47238 0.51838 0.58025 0.61947 0.63222 0.67918 0.74413 0.76632 0.76868 0.84979 0.86179 0.88870 0.90969 0.94496 0.98899 1.01430 1.01678 1.08567 1.09938 1.10354 1.14290 1.23302 1.27803 1.56346 1.65469 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0.27608 0.00305 -0.02128 -0.08212 -0.03000 -0.00945 0.00917 0.00603 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 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 O 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 1.13230 0.85943 0.94179 0.89690 0.94677 1.13593 1.36790 0.11833 0.36661 0.46858 1.13228 0.85947 0.95038 0.86596 1.00130 1.20956 1.27053 0.18606 0.41917 0.51054 1.13252 0.85917 0.97992 0.83676 1.31341 1.06910 1.00636 0.43962 0.19330 0.36146 1.17435 0.81424 0.74970 0.56472 0.76943 0.88329 0.96410 0.00280 0.11140 0.17930 1.17426 0.81418 0.75072 0.58294 0.79856 0.87343 0.98240 0.03461 0.11146 0.18644 1.17419 0.81433 0.72812 0.67009 0.89102 0.90379 0.94076 0.15381 0.16779 0.24093 1.17457 0.81397 0.81177 0.19171 0.87084 0.87053 0.72850 0.12330 0.09078 0.17163 0.52278 0.28895 0.52280 0.28904 0.51459 0.26042 0.51457 0.26044 0.51268 0.28291 0.51189 0.25459 0.51185 0.25448 0.47626 0.13559 0.0733 3.0161 -0.0149 3.0170 -31.0958 -47.1664 -40.8672 0.6145 -0.0838 -0.0454 8.6140 -7.4566 -1.1574 0.6145 -0.0838 -0.0454 -48.8139 -1.2409 -0.0482 5.3706 -2.8390 0.3197 -6.5940 -1.1436 0.0295 0.0755 -918.5733 -193.6763 -56.2626 18.1770 -1.5004 -0.0362 0.2392 0.0503 -0.0466 -242.2484 -198.2675 -36.6768 -0.0851 -0.0138 1.1830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s1;s4;s2s3s5;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.642575 0.000000 2.798686 2.329928 0.000000 1.474031 4.796929 4.268358 0.000000 1.447120 2.378164 2.492955 2.419727 0.000000 2.414684 6.043070 5.015594 1.526789 3.730547 0.000000 2.418173 1.409218 1.241893 3.753223 1.520796 4.827316 0.000000 2.125688 4.953915 4.725232 1.113239 2.677075 2.190053 4.075042 0.000000 2.125828 4.948621 4.734886 1.113231 2.676804 2.190014 4.077605 1.801238 0.000000 2.133142 2.591176 3.189083 2.716521 1.113248 4.104550 2.146553 3.073747 2.493295 0.000000 2.132903 2.604431 3.179719 2.713242 1.113501 4.102653 2.145773 2.489816 3.068440 1.789765 0.000000 3.388514 6.939893 6.081825 2.174813 4.574573 1.105108 5.801327 2.536397 2.536772 4.820180 4.817033 0.000000 2.663306 6.203094 4.960346 2.173087 4.020481 1.103105 4.931721 3.105376 2.534312 4.282147 4.639858 1.793998 0.000000 2.662641 6.206782 4.950372 2.173075 4.020273 1.103111 4.928996 2.534763 3.105337 4.641236 4.281931 1.794019 1.787303 0.000000 4.379790 0.995150 2.412406 5.644164 3.254756 6.793871 1.974100 5.844703 5.842175 3.511805 3.520059 7.745327 6.879619 6.881151 0.000000 7.6755281 1.1285934 1.0029090 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= 85 85 85 85 85 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 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= 1647 LenP2D= 6054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.99D-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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.212903891896 -382.273269557283 -0.060365665387 -382.320136629383 -0.046867072100 -381.985741386116 0.334395243267 -382.385956209172 -0.400214823056 -382.406894873392 -0.020938664219 -382.413531394297 -0.006636520905 -382.413725089381 -0.000193695084 -382.413730059934 -0.000004970553 -382.413789460536 -0.000059400602 -382.413789342847 0.000000117689 -382.413789513021 -0.000000170174 -382.413789514316 -0.000000001295 -382.413789516960 -0.000000002644 -382.413789517021 -0.000000000061 -382.413789517023 -0.000000000003 -382.413789517 16 3.812279457424e+02 -1.514167921918e+03 4.420514330203e+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= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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. 2.88511484e-02 1.18662704e+00 -5.86042142e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.003677983 -0.030571112 0.000310940 -0.016796905 0.029068193 0.000284134 -0.005307358 -0.037136286 -0.000153428 0.016047593 0.002561699 -0.000047796 -0.003030697 0.002713352 0.000286226 -0.000741237 -0.006529872 0.000058316 0.020906112 0.004216400 0.000008270 0.001307811 0.009587362 -0.008512391 0.001274274 0.009878993 0.008221232 -0.003786426 0.012251848 0.005660397 -0.003621655 0.012018063 -0.006180191 0.005969771 0.003724765 -0.000053940 0.000139678 -0.002407922 0.005615529 0.000154193 -0.002554031 -0.005491000 -0.008837172 -0.006821452 -0.000006298 0.037136286 0.010785548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -382.420522823684 -382.420701517528 -0.000178693844 -382.420635821628 0.000065695900 -382.420716460225 -0.000080638597 -382.420720098700 -0.000003638475 -382.420740257827 -0.000020159127 -382.420740285251 -0.000000027424 -382.420740297152 -0.000000011900 -382.420740305159 -0.000000008007 -382.420740308600 -0.000000003441 -382.420740309028 -0.000000000428 -382.420740309036 -0.000000000008 -382.420740309 12 3.807077034208e+02 -1.501744881337e+03 4.362171897510e+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= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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 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 -18.814988 -18.773768 -18.771103 -10.043822 -9.968611 -9.950629 -9.888121 -1.021683 -0.948542 -0.939339 -0.710361 -0.660613 -0.563092 -0.543148 -0.460323 -0.448452 -0.439462 -0.411910 -0.410352 -0.361454 -0.355915 -0.340869 -0.333156 -0.313919 -0.281703 -0.276546 -0.237932 -0.213913 -0.054068 0.027496 0.053278 0.090211 0.096725 0.110834 0.137899 0.157564 0.163847 0.169383 0.176479 0.184527 0.191327 0.191998 0.241940 0.259605 0.277631 0.285183 0.293328 0.302384 0.323525 0.352796 0.370627 0.383693 0.438377 0.461343 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5.100722 5.181292 57.406482 57.399414 57.389596 57.382248 105.855871 105.845783 105.845549 3.807077034208D+02 PT219.900S 2017-04-17T01:41:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.234536 -0.405241 -0.191612 -0.213318 -0.309013 -0.684835 0.152404 0.188273 0.188165 0.224989 0.224983 0.204404 0.233515 0.233674 0.388149 0.00000 -9.95063 -9.88812 -1.02168 -0.94854 -0.93934 -0.71036 -0.66061 -0.56309 -0.54315 -0.46032 -0.44845 -0.43946 -0.41191 -0.41035 -0.36145 -0.35592 -0.34087 -0.33316 -0.31392 -0.28170 -0.27655 -0.23793 -0.21391 -0.05407 0.02750 0.05328 0.09021 0.09673 0.11083 0.13790 0.15756 0.16385 0.16938 0.17648 0.18453 0.19133 0.19200 0.24194 0.25961 0.27763 0.28518 0.29333 0.30238 0.32352 0.35280 0.37063 0.38369 0.43838 0.46134 0.49562 0.57273 0.62193 0.63022 0.67767 0.74093 0.76477 0.76573 0.84413 0.85749 0.87609 0.90175 0.94050 0.97495 0.99852 1.00000 1.08092 1.08618 1.10352 1.11476 1.22549 1.26284 1.55633 1.64759 1.73296 22.36504 22.49855 22.55646 22.62423 41.43842 41.50181 41.52746 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|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 -18.81499 -18.77377 -18.77110 -10.04382 -9.96861 -9.95063 -9.88812 -1.02168 -0.94854 -0.93934 -0.71036 -0.66061 -0.56309 -0.54315 -0.46032 -0.44845 -0.43946 -0.41191 -0.41035 -0.36145 -0.35592 -0.34087 -0.33316 -0.31392 -0.28170 -0.27655 -0.23793 -0.21391 -0.05407 0.02750 0.05328 0.09021 0.09673 0.11083 0.13790 0.15756 0.16385 0.16938 0.17648 0.18453 0.19133 0.19200 0.24194 0.25961 0.27763 0.28518 0.29333 0.30238 0.32352 0.35280 0.37063 0.38369 0.43838 0.46134 0.49562 0.57273 0.62193 0.63022 0.67767 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0.00991 -0.00106 -0.00191 -0.00412 -0.00007 -0.00001 0.00011 0.00048 0.00048 0.00040 0.00373 0.00048 -0.00235 0.00210 -0.00511 0.00656 -0.02514 0.01495 0.01947 -0.02442 -0.00358 -0.00105 -0.04824 -0.03764 0.04443 -0.10509 0.00660 -0.14473 0.00076 -0.04010 -0.00473 -0.07101 0.03371 0.02868 0.07109 -0.56734 -0.41593 -0.50943 -0.09240 0.51940 1.27708 -0.12690 -0.41903 -0.26447 1.38373 1.00264 -0.08635 0.01246 0.10655 -0.05287 -0.04525 0.55307 -0.08874 -0.17434 0.08736 0.30452 -0.33007 -0.80261 0.16532 -0.34283 -0.11434 -0.00534 -0.22767 -0.30264 -0.09581 -0.25561 -0.37326 0.80584 0.02853 -0.67334 -0.66077 -0.39531 1.17359 0.26122 -1.78139 -1.10819 0.17668 0.33632 0.08328 -0.25476 0.06462 -0.00104 0.10962 -0.04450 -0.07586 0.05030 -0.13131 0.00331 -0.00211 0.00124 0.00031 0.00000 0.00006 0.00029 0.00010 0.00013 0.00003 0.08856 -0.07175 -0.06299 -0.05415 -0.08646 -0.13630 -0.13143 -0.05487 -0.00211 0.06703 0.09958 -0.01060 -0.00160 -0.08953 -0.02712 0.10719 0.00036 0.00008 0.00561 -0.00375 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-0.01556 0.12841 -0.64462 -0.13385 1.01562 -1.02179 -1.12832 0.04646 -0.48160 0.30008 0.51378 0.50451 -0.12730 -0.00491 0.05824 0.76218 -0.06611 -0.51602 0.49385 0.22025 0.20225 0.26922 -0.00026 -0.02742 -0.07814 -0.02844 -0.01399 0.01107 0.00183 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 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 O 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 1.13242 0.85933 0.94836 0.91697 0.93028 1.11023 1.36451 0.14726 0.37124 0.47525 1.13238 0.85939 0.95362 0.89045 0.98854 1.18377 1.27015 0.20796 0.42136 0.52181 1.13257 0.85912 0.98290 0.84722 1.30511 1.05708 1.00582 0.43958 0.20199 0.36617 1.17445 0.81425 0.74820 0.59178 0.74805 0.87252 0.95262 0.01213 0.11231 0.18358 1.17433 0.81421 0.74616 0.60991 0.77968 0.86743 0.97108 0.03146 0.11430 0.19097 1.17422 0.81436 0.72718 0.68000 0.88492 0.89552 0.93756 0.15468 0.16345 0.24078 1.17470 0.81397 0.81288 0.23301 0.85430 0.85471 0.70985 0.11790 0.07742 0.17815 0.51491 0.29393 0.51492 0.29401 0.50640 0.26558 0.50633 0.26610 0.50808 0.28983 0.50833 0.25793 0.50831 0.25779 0.47238 0.14337 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.255845 -0.429427 -0.197567 -0.209879 -0.299534 -0.672672 0.173127 0.191159 0.191068 0.228013 0.227572 0.202089 0.233741 0.233901 0.384256 0.00000 1.82701040e-01 1.18083305e+00 -1.31105196e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4644 3.0014 -0.0333 3.0373 -31.5806 -47.0031 -41.1608 0.9163 -0.0363 -0.0059 8.3342 -7.0883 -1.2460 0.9163 -0.0363 -0.0059 -43.5954 0.4742 -0.1643 6.3784 -3.2826 0.0608 -5.9824 -0.9039 -0.0454 0.0129 -957.1352 -201.8181 -57.1169 20.7841 -0.6757 -0.9096 0.5210 0.0885 0.1622 -251.8633 -205.1524 -37.8249 0.0648 0.0104 0.9451 0 -382.4207403 9.589E-9 1.039E-4 6.1962873,-5.2699406,-0.9263467,0.6812151,-0.0269876,-0.0043868 C01 [X(C4H8O3)] 0.182701 1.1808331 -0.0131105 @ 0.000011656 -0.000260322 -0.000002568 -0.000167016 0.000204880 -0.000058584 0.000011914 0.000054244 -0.000039333 0.000114798 0.000165949 -0.000005885 -0.000039075 0.000201004 -0.000071342 -0.000065429 0.000091890 -0.000000599 0.000093295 -0.000416669 0.000146598 0.000005626 0.000010847 -0.000055408 0.000004455 0.000013539 0.000056077 -0.000033275 0.000026257 0.000047341 -0.000020199 0.000047629 -0.000023378 0.000033237 0.000022383 -0.000000434 0.000019467 -0.000082261 0.000054780 0.000018901 -0.000084581 -0.000050168 0.000011644 0.000005210 0.000002904 96.041 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s1;s4;s2s3s5;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2200 CBGUSER 000012301 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.041 0 1 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s1;s4;s2s3s5;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-82580.inp" -scrdir="/scratch/" chk=000012301-Freq.chk nprocshared=24 mem=100GB #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 000012301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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| 0.000414 0.000104 0.041468 0.008896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.125402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 302.3992706577 86 200 86 28 28 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 96.041 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s1;s4;s2s3s5;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.642574 0.000000 2.798686 2.329928 0.000000 1.474030 4.796928 4.268358 0.000000 1.447119 2.378164 2.492955 2.419726 0.000000 2.414685 6.043069 5.015594 1.526789 3.730546 0.000000 2.418172 1.409218 1.241893 3.753222 1.520796 4.827315 0.000000 2.125688 4.953915 4.725233 1.113239 2.677075 2.190053 4.075042 0.000000 2.125828 4.948621 4.734887 1.113231 2.676804 2.190014 4.077605 1.801239 0.000000 2.133141 2.591176 3.189083 2.716521 1.113248 4.104549 2.146553 3.073748 2.493295 0.000000 2.132902 2.604431 3.179719 2.713242 1.113502 4.102653 2.145774 2.489816 3.068440 1.789766 0.000000 3.388514 6.939892 6.081825 2.174813 4.574573 1.105108 5.801326 2.536397 2.536772 4.820179 4.817032 0.000000 2.663306 6.203094 4.960346 2.173087 4.020481 1.103104 4.931720 3.105376 2.534312 4.282146 4.639858 1.793998 0.000000 2.662641 6.206782 4.950372 2.173075 4.020273 1.103112 4.928996 2.534763 3.105337 4.641236 4.281931 1.794019 1.787303 0.000000 4.379789 0.995150 2.412406 5.644163 3.254756 6.793871 1.974100 5.844703 5.842175 3.511805 3.520059 7.745327 6.879619 6.881151 0.000000 C4H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;s1;s1;s4;s2s3s5;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; 7.6755285 1.1285936 1.0029092 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= 1647 LenP2D= 6054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.99D-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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.225048282288 -382.281426609858 -0.056378327570 -382.318569431858 -0.037142822000 -381.979042118156 0.339527313702 -382.394984587958 -0.415942469802 -382.412027283341 -0.017042695383 -382.420464650453 -0.008437367111 -382.420710084385 -0.000245433933 -382.420717577916 -0.000007493530 -382.420742232659 -0.000024654743 -382.420741890245 0.000000342413 -382.420742309352 -0.000000419106 -382.420742309128 0.000000000224 -382.420742313119 -0.000000003992 -382.420742313279 -0.000000000159 -382.420742313287 -0.000000000008 -382.420742313283 0.000000000004 -382.420742313 17 3.807077029267e+02 -1.501744926320e+03 4.362172104227e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7950135. IVT= 43492 IEndB= 43492 NGot= 13421772800 MDV= 13414729898 LenX= 13414729898 LenY= 13414722061 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= 13421772560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7933518. 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= 3.38D-15 2.08D-09 XBig12= 7.35D+01 5.25D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-15 2.08D-09 XBig12= 3.09D+01 1.47D+00. 45 vectors produced by pass 2 Test12= 3.38D-15 2.08D-09 XBig12= 1.21D-01 8.55D-02. 45 vectors produced by pass 3 Test12= 3.38D-15 2.08D-09 XBig12= 7.31D-05 1.34D-03. 23 vectors produced by pass 4 Test12= 3.38D-15 2.08D-09 XBig12= 5.24D-09 1.14D-05. 2 vectors produced by pass 5 Test12= 3.38D-15 2.08D-09 XBig12= 3.66D-13 8.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 205 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.468 1.048 53.919 0.052 0.022 38.687 89.614 4.569 107.030 0.139 0.119 58.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT135.900S 2017-04-17T01:41:30.000+02:00 -18.81499 -18.77377 -18.77110 -10.04382 -9.96861 -9.95063 -9.88812 -1.02168 -0.94854 -0.93934 -0.71036 -0.66061 -0.56309 -0.54315 -0.46032 -0.44845 -0.43946 -0.41191 -0.41035 -0.36145 -0.35592 -0.34087 -0.33316 -0.31392 -0.28170 -0.27655 -0.23793 -0.21391 -0.05407 0.02750 0.05328 0.09021 0.09673 0.11083 0.13790 0.15756 0.16385 0.16938 0.17648 0.18453 0.19133 0.19200 0.24194 0.25961 0.27763 0.28518 0.29333 0.30238 0.32353 0.35280 0.37063 0.38369 0.43838 0.46134 0.49562 0.57273 0.62193 0.63022 0.67767 0.74093 0.76477 0.76573 0.84412 0.85749 0.87609 0.90175 0.94050 0.97495 0.99852 1.00000 1.08092 1.08618 1.10352 1.11476 1.22549 1.26284 1.55633 1.64759 1.73296 22.36504 22.49855 22.55646 22.62423 41.43842 41.50181 41.52746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.255845 -0.429428 -0.197568 -0.209876 -0.299533 -0.672676 0.173129 0.191158 0.191066 0.228012 0.227570 0.202090 0.233743 0.233902 0.384256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O O C C C C -0.255845 -0.045172 -0.197568 0.172349 0.156050 -0.002942 0.173129 0.00000 1.72679641e-01 -1.18238588e+00 7.79147387e-03 6.94679715e+01 1.04764067e+00 5.39190538e+01 5.19601459e-02 2.21268605e-02 3.86865981e+01 -16.0158 -5.1056 -0.0011 -0.0008 -0.0004 5.2142 31.7106 69.8716 116.9786 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 31.0221 69.8419 116.9775 124.1242 235.1078 294.9532 336.9388 483.6556 499.5772 581.4777 622.6156 817.3668 843.5746 872.8108 1000.8638 1004.2586 1043.4085 1099.2865 1119.2427 1137.9687 1195.1984 1251.4843 1253.0805 1345.9096 1391.5157 1405.3933 1448.2603 1459.0838 1478.4742 1492.5995 1702.3641 2917.7197 2927.1236 2964.5480 2969.4422 2998.4908 3096.0611 3107.6252 3526.3635 2.6245 3.3785 2.3671 4.4717 1.1501 4.7279 4.7797 3.7182 1.7521 4.7945 1.4897 1.0871 3.3856 3.4718 1.9456 2.9772 2.7194 5.5843 2.1608 1.4380 1.0902 1.6139 1.1456 1.4018 1.2901 1.4746 1.0895 1.0400 1.0486 1.0792 9.2054 1.0552 1.0548 1.1021 1.1066 1.0360 1.0990 1.1011 1.0642 0.0015 0.0097 0.0191 0.0406 0.0375 0.2423 0.3197 0.5125 0.2576 0.9551 0.3402 0.4279 1.4195 1.5583 1.1483 1.7691 1.7444 3.9760 1.5948 1.0972 0.9176 1.4893 1.0598 1.4961 1.4719 1.7161 1.3463 1.3045 1.3505 1.4166 15.7180 5.2928 5.3249 5.7068 5.7492 5.4883 6.2068 6.2651 7.7970 1.8987 3.6977 6.9826 1.5526 0.6927 0.0206 9.7176 4.3472 32.8840 25.1193 142.2271 4.3676 7.8167 3.0576 4.0861 188.6279 246.1459 52.1214 17.3271 7.0197 2.6935 21.6555 0.2078 0.5254 5.7082 41.8172 20.4007 11.2843 5.6556 7.9410 224.0744 43.5679 77.6952 84.9832 15.6905 19.7932 31.7979 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