Gaussian 09 GINC-KIMIK2029 CBGUSER 000292914 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 120.0624 0 1 AuxInfo=1/0/N:6,8,7,4,5,9,1,2,3/CRV:3.3,4.3,5.3,6.3,7.1,9.1/rA:17O1OO1C3C3CC3CC3HHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s7;s6;s6;s6;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30461.inp" -scrdir="/scratch/" chk=000292914.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000292914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 8 5 9 17 9 5 6 7 8 10 11 12 9 13 14 15 16 1.206 1.3804 0.9949 1.212 1.5208 1.4815 1.3408 1.4967 1.1091 1.1041 1.0991 1.4673 1.0969 1.099 1.1016 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 1 1 4 4 4 4 10 10 11 4 4 9 5 5 5 14 14 15 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 17 6 7 7 4 8 8 10 11 12 11 12 12 9 13 13 14 15 16 15 16 16 3 7 7 112.343 113.8038 119.4049 126.7868 121.4226 124.0339 114.5382 112.6594 110.9466 112.4428 106.3565 106.7953 107.2734 123.8043 122.1356 114.0553 112.0475 111.3213 111.7805 107.3361 106.8473 107.2242 118.9922 109.429 131.577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 6 6 7 7 5 5 5 7 7 7 5 5 6 6 1 1 1 4 4 4 4 4 13 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 3 7 1 8 1 8 10 11 12 10 11 12 9 13 9 13 14 15 16 14 15 16 2 3 2 3 0.7759 -179.6499 -79.3384 99.8571 99.9406 -80.8639 -178.1712 62.7134 -57.4262 2.6131 -116.5022 123.3581 -179.6657 -0.5111 -0.4894 178.6652 121.3259 1.1152 -118.7699 -57.8457 -178.0563 62.0585 178.6923 -1.8055 -0.5237 178.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2373 LenP2D= 8662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.19D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00441 0.00983 0.01201 0.01729 0.01952 0.02198 0.02622 0.03183 0.05803 0.06661 0.06996 0.07391 0.07579 0.13236 0.13981 0.15942 0.15984 0.16030 0.16110 0.16240 0.16349 0.22148 0.23656 0.24544 0.25245 0.25713 0.27960 0.30526 0.32319 0.32831 0.33248 0.33499 0.33662 0.33779 0.33864 0.34092 0.35038 0.36650 0.38883 0.48585 0.49808 0.61564 0.82856 0.99597 RFO step: Lambda=-1.39584464D-07. 1 2 3 0.00269149 0.00000601 0.00000000 0.00000571 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 2.38954 2.66503 1.88122 2.37360 2.87334 2.85012 2.59546 2.88304 2.07458 2.08926 2.08926 2.79549 2.06760 2.08906 2.07929 2.08897 1.90052 2.01387 2.07360 2.19572 2.07397 2.10574 2.10347 1.95419 1.91430 1.91408 1.92025 1.91998 1.83749 2.20313 2.10105 1.97900 1.94310 1.89456 1.94427 1.90177 1.87786 1.90156 2.11526 1.90617 2.26176 -0.00030 -3.14151 -0.00247 3.13848 3.13890 -0.00334 -3.13985 1.00641 -1.00344 0.00198 -2.13493 2.13840 -3.14023 0.00104 0.00110 -3.14080 2.09265 -0.00063 -2.09435 -1.04829 -3.14157 1.04790 -3.13911 0.00290 0.00277 -3.13839 0.00020 -0.00005 0.00000 -0.00001 -0.00008 -0.00006 0.00003 0.00002 0.00001 0.00002 0.00002 0.00006 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00003 -0.00002 0.00005 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00005 0.00002 -0.00006 -0.00003 0.00001 0.00002 0.00003 0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00014 -0.00010 -0.00003 -0.00004 -0.00027 -0.00019 0.00007 0.00002 0.00001 0.00013 0.00003 0.00022 -0.00004 0.00010 0.00012 0.00001 0.00009 0.00013 -0.00005 -0.00008 -0.00002 -0.00011 0.00013 0.00004 0.00015 0.00009 -0.00059 0.00022 0.00010 0.00007 -0.00019 0.00012 -0.00010 0.00023 -0.00006 -0.00060 0.00015 0.00037 0.00019 -0.00003 -0.00016 -0.00002 -0.00002 0.00239 0.00224 0.00257 0.00242 0.00333 0.00395 0.00369 0.00313 0.00375 0.00350 -0.00008 -0.00014 0.00012 0.00006 -0.00475 -0.00410 -0.00468 -0.00460 -0.00394 -0.00452 0.00012 0.00012 0.00017 0.00017 0.00016 -0.00010 0.00003 0.00003 -0.00015 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00004 -0.00003 0.00020 0.00001 0.00003 -0.00004 -0.00010 0.00000 0.00010 -0.00003 -0.00006 0.00009 -0.00018 0.00018 0.00000 -0.00005 0.00003 0.00001 -0.00002 -0.00014 0.00020 0.00005 -0.00005 -0.00004 -0.00002 0.00012 -0.00010 -0.00001 0.00011 -0.00095 -0.00081 -0.00088 -0.00074 0.00196 0.00224 0.00222 0.00188 0.00217 0.00215 -0.00014 0.00010 -0.00006 0.00017 0.00012 0.00016 0.00017 -0.00003 0.00001 0.00003 -0.00050 -0.00037 -0.00072 -0.00059 0.00030 -0.00020 0.00000 0.00000 -0.00042 -0.00020 0.00010 0.00002 0.00002 0.00015 -0.00001 0.00020 -0.00003 0.00010 0.00008 -0.00002 0.00029 0.00014 -0.00002 -0.00012 -0.00011 -0.00012 0.00023 0.00001 0.00009 0.00018 -0.00077 0.00039 0.00010 0.00003 -0.00016 0.00013 -0.00012 0.00009 0.00014 -0.00055 0.00009 0.00033 0.00017 0.00008 -0.00026 -0.00003 0.00009 0.00144 0.00143 0.00169 0.00168 0.00528 0.00619 0.00591 0.00501 0.00592 0.00565 -0.00022 -0.00004 0.00006 0.00023 -0.00464 -0.00395 -0.00450 -0.00462 -0.00393 -0.00449 -0.00039 -0.00025 -0.00055 -0.00042 2.38984 2.66483 1.88122 2.37360 2.87293 2.84992 2.59555 2.88305 2.07460 2.08941 2.08925 2.79568 2.06757 2.08917 2.07938 2.08895 1.90081 2.01401 2.07358 2.19559 2.07386 2.10562 2.10370 1.95420 1.91440 1.91426 1.91948 1.92037 1.83759 2.20316 2.10090 1.97913 1.94298 1.89465 1.94440 1.90123 1.87796 1.90189 2.11543 1.90626 2.26150 -0.00033 -3.14142 -0.00103 3.13991 3.14058 -0.00166 -3.13457 1.01260 -0.99753 0.00700 -2.12902 2.14404 -3.14045 0.00100 0.00116 -3.14057 2.08802 -0.00457 -2.09885 -1.05291 3.13769 1.04341 -3.13950 0.00265 0.00222 -3.13881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000036 0.008901 0.002692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.263254e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 8 5 9 17 9 5 6 7 8 10 11 12 9 13 14 15 16 1.2645 1.4103 0.9955 1.2561 1.5205 1.5082 1.3735 1.5256 1.0978 1.1056 1.1056 1.4793 1.0941 1.1055 1.1003 1.1054 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 6 1 1 4 4 4 4 10 10 11 4 4 9 5 5 5 14 14 15 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 17 6 7 7 4 8 8 10 11 12 11 12 12 9 13 13 14 15 16 15 16 16 3 7 7 108.892 115.3861 118.8086 125.8053 118.8299 120.65 120.5201 111.9668 109.6814 109.6685 110.022 110.0065 105.2805 126.2302 120.3815 113.3883 111.3315 108.5502 111.3982 108.9637 107.5937 108.9511 121.1953 109.2156 129.589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 17 17 6 6 7 7 5 5 5 7 7 7 5 5 6 6 1 1 1 4 4 4 4 4 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 9 9 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 3 7 1 8 1 8 10 11 12 10 11 12 9 13 9 13 14 15 16 14 15 16 2 3 2 -0.0174 -179.9954 -0.1415 179.8217 179.8455 -0.1913 -179.9004 57.6632 -57.4929 0.1137 -122.3227 122.5212 -179.9222 0.0598 0.0633 -179.9547 119.9002 -0.0359 -119.9973 -60.0623 180.0016 60.0402 -179.858 0.1664 0.1589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:6,8,7,4,5,9,1,2,3/CRV:3.3,4.3,5.3,6.3,7.1,9.1/rA:17O1OO1C3C3CC3CC3HHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s7;s6;s6;s6;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.492923 0.000000 5.280213 2.235195 0.000000 2.383200 3.602367 3.024798 0.000000 1.206045 4.778050 4.534830 1.520756 0.000000 3.151013 4.392092 2.992467 1.481499 2.515191 0.000000 3.274486 2.325010 2.445826 1.340751 2.472342 2.524168 0.000000 2.390685 5.385732 5.309158 2.538408 1.496739 3.439804 3.249098 0.000000 4.623724 1.380360 1.211996 2.477790 3.860543 3.044446 1.467262 4.597511 0.000000 4.155052 4.022544 2.190150 2.165860 3.491918 1.109092 2.712559 4.356563 2.647233 0.000000 3.013157 5.078742 3.671471 2.140889 2.807817 1.104098 3.222103 3.970664 3.766564 1.771669 0.000000 3.529626 5.163178 3.728614 2.155459 2.787562 1.099067 3.270459 3.293966 3.835660 1.772705 1.774153 0.000000 3.401310 2.392472 3.321559 2.136704 2.700106 3.518271 1.096935 3.269591 2.160611 3.805590 4.138845 4.190170 0.000000 3.126278 5.733875 5.326045 2.812006 2.164009 3.299472 3.655559 1.098996 4.814828 4.159924 3.940383 2.819372 3.911977 0.000000 2.572513 6.359259 6.369010 3.492842 2.157059 4.333804 4.226532 1.101645 5.627591 5.326524 4.686719 4.136593 4.114864 1.772833 0.000000 3.111371 4.920390 5.229276 2.840148 2.161441 3.976412 3.088186 1.099937 4.373154 4.722282 4.661152 3.937237 2.839460 1.765882 1.772315 0.000000 6.401601 0.994899 2.350221 4.418309 5.689937 4.999745 3.217975 6.305115 1.984780 4.437985 5.670572 5.761406 3.385399 6.572563 7.305345 5.847659 0.000000 3.1488457 0.8774014 0.7871566 -9.94687 -9.92774 -9.91030 -9.90215 -1.03589 -1.00290 -0.94681 -0.77250 -0.69632 -0.67267 -0.60808 -0.55145 -0.47207 -0.46451 -0.44102 -0.41830 -0.41527 -0.40879 -0.40041 -0.37993 -0.37731 -0.35533 -0.34186 -0.33801 -0.33375 -0.27959 -0.25712 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-0.40549 -0.73645 -0.81651 0.21674 -0.48432 -0.02206 2.29817 0.45099 0.40985 -0.41894 0.54877 0.37893 0.20795 -0.08078 -0.28476 -0.08702 -0.08802 0.01993 0.01877 -0.13322 -0.06886 0.00879 -0.00385 -0.03046 0.00725 -0.00001 0.00002 0.00002 -0.00020 -0.00023 -0.00024 0.00003 -0.00038 -0.00008 -0.00024 0.00378 -0.00016 0.02110 0.09856 -0.04127 -0.03678 0.05092 0.07526 -0.05833 0.04328 0.09721 -0.07101 -0.12994 0.05242 0.02944 -0.04367 0.12967 -0.07658 -0.11044 0.04077 -0.00442 0.01938 -0.01735 -0.03223 -0.01863 0.09888 -0.01089 0.00529 -0.02700 0.04182 -0.02008 -0.05856 0.00713 0.04748 -0.06287 0.01460 0.08172 -0.01702 0.00992 -0.08431 -0.06424 -0.03500 0.02862 -0.03603 -0.03921 0.02652 0.01442 0.01005 0.00958 0.02069 -0.00140 -0.05832 0.02560 0.02542 -0.08439 0.01344 0.12297 0.09104 0.00495 -0.04398 -0.07742 0.03100 0.00815 -0.11829 0.09587 0.05423 0.04986 0.02007 -0.04810 0.00055 -0.16506 0.19167 0.07435 0.16245 0.20152 0.12955 -0.63513 0.63146 -0.74986 -0.35623 -0.11555 -0.67032 -0.11060 -0.40029 -0.01278 0.00917 0.06502 0.01913 -0.00764 0.00720 0.01102 0.00583 -0.00785 -0.00030 -0.00056 -0.00202 0.00004 0.00013 -0.00018 0.00128 0.00014 -0.00008 -0.00053 0.00356 0.00063 0.00423 -0.01137 -0.00001 0.00009 0.01225 -0.00623 -0.00073 0.02250 0.03497 -0.04576 0.01647 0.04842 -0.04091 -0.06866 0.03127 0.02172 -0.03026 0.09166 -0.05427 -0.09074 0.03485 -0.00090 0.02058 -0.02104 -0.01998 -0.00942 0.22607 -0.18598 -0.00875 -0.90009 0.51346 -0.04231 -0.72174 0.24693 0.83099 -0.67971 0.19367 0.84275 -0.43620 -0.01419 -1.09405 -0.81729 -0.16049 -0.07168 -0.09623 -0.16665 0.51525 0.05628 0.36122 0.07583 0.47289 -0.30148 -0.29284 -0.02872 0.38427 -0.63074 -0.42291 0.56608 0.51990 -0.40235 -0.26494 -0.13351 0.14339 -0.12956 0.19649 0.22834 -0.14386 0.19333 -0.02876 -0.01038 -0.69978 -0.25985 -0.39783 -0.77361 -0.87049 -0.15662 -0.37930 1.14445 -1.44912 1.64593 0.87045 -0.26944 0.57073 0.19784 0.66514 0.07897 -0.14517 -0.23095 -0.06136 0.01940 -0.06670 -0.11693 -0.07603 -0.00271 0.00310 -0.00820 0.01889 0.00036 0.00000 -0.00005 0.00019 0.00003 0.00012 -0.00007 -0.00001 0.00007 0.07637 -0.00168 0.10075 -0.02364 0.03965 0.07568 0.11808 0.14848 -0.07500 0.04921 0.05108 0.03848 -0.05717 0.05074 -0.01505 0.02900 -0.01660 0.06914 -0.02878 0.11471 0.04754 0.00012 -0.00316 -0.01284 -0.01139 0.00356 -0.01186 0.00984 0.20030 -0.00673 0.00747 0.00418 0.02032 -0.00553 0.01843 0.00334 -0.06669 0.05810 -0.02019 -0.00151 0.03739 0.03770 0.00327 -0.03944 -0.05560 -0.00222 -0.01785 0.02178 0.01808 -0.02982 -0.09282 0.03467 0.02497 0.07938 -0.03477 -0.15313 -0.00750 -0.04498 0.08266 0.00323 -0.14195 0.02708 -0.23822 0.00044 -0.02992 -0.10195 -0.11119 0.27333 0.33855 0.25667 0.13532 -0.19441 0.03016 0.40045 -0.85994 -0.02089 0.23755 0.45665 0.04226 -0.32423 -0.36094 0.09989 0.08218 0.07501 -0.06648 -0.49511 0.11152 -0.49015 -0.00653 -0.00214 -0.00088 0.00168 -0.00319 0.00735 -0.02599 0.00338 0.01663 0.00040 -0.00011 -0.00008 -0.00106 0.00068 0.00014 0.00119 0.00026 0.00022 0.01122 0.00140 -0.00515 -0.00863 0.01326 0.02641 0.05081 0.07940 -0.05243 0.02464 0.03933 0.02243 -0.03404 0.02839 -0.00608 0.02586 -0.01380 0.04903 -0.01346 0.08154 0.03243 -0.00054 -0.00275 0.00888 -0.03421 0.00934 -0.03278 0.04330 1.38132 -0.19804 0.07073 0.04737 0.10759 -0.11182 0.04673 0.14229 -0.53615 0.44470 -0.46245 -0.38157 0.27703 0.36763 -0.12976 -0.15421 -0.18695 0.11063 0.09318 -0.01389 0.09837 0.28946 -0.59840 0.15068 0.33497 0.37247 -0.25980 -0.05258 -0.00798 0.00847 0.32716 -0.07100 0.19365 -0.01350 0.02373 -0.00861 -0.11048 -0.22460 0.05634 -0.43938 -0.90011 -0.97746 -0.50508 0.58322 0.10254 -0.94899 1.03299 -0.76064 -0.05234 0.14121 0.07792 -0.16701 -0.23084 0.09795 0.11370 0.12506 -0.63219 0.20115 0.05110 0.34460 -0.01159 0.05949 0.02735 0.00919 0.01981 -0.04732 -0.00565 0.00983 0.00137 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 1.13249 0.85917 0.98004 0.83934 1.21625 1.08692 1.09235 0.34191 0.35780 0.23918 1.13231 0.85943 0.95008 0.88057 1.00712 1.20157 1.25554 0.21943 0.41908 0.50760 1.13244 0.85925 0.97245 0.83039 1.27185 1.10298 1.04109 0.41101 0.25452 0.35368 1.17446 0.81390 0.76832 0.37791 0.92837 0.90281 0.73317 -0.07316 -0.12455 0.12663 1.17459 0.81381 0.79760 0.34775 0.87881 0.76291 0.84566 0.10770 0.11861 0.06287 1.17412 0.81429 0.72091 0.74685 0.97163 0.86959 0.92113 0.27076 0.14452 0.20622 1.17430 0.81406 0.74848 0.54094 0.88826 0.93502 0.82775 0.03987 0.20508 0.25239 1.17417 0.81429 0.73083 0.68730 0.93661 0.90799 0.91013 0.22896 0.19363 0.18344 1.17458 0.81393 0.80966 0.19004 0.90425 0.81923 0.75534 0.12365 0.08607 0.14767 0.49780 0.19929 0.50300 0.23820 0.50855 0.26082 0.50834 0.22688 0.50546 0.24507 0.50540 0.23428 0.50493 0.23733 0.47153 0.14916 0.0812 -1.2348 -2.2227 2.5439 -51.2159 -52.1920 -57.1520 -2.1227 8.2075 0.9811 2.3041 1.3279 -3.6320 -2.1227 8.2075 0.9811 46.3584 16.5185 -49.0945 -16.4416 -12.5211 -24.9916 7.0157 7.0139 -12.7157 2.5512 -1076.5327 -351.5660 -210.2200 -87.0080 76.5270 -31.3490 23.0572 19.4007 19.3039 -289.2618 -274.4187 -92.4041 16.7028 -4.3254 -12.6769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,8,7,4,5,9,1,2,3/CRV:3.3,4.3,5.3,6.3,7.1,9.1/rA:17O1OO1C3C3CC3CC3HHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s7;s6;s6;s6;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.979461 0.000000 5.433088 2.324120 0.000000 2.401073 3.680061 3.094685 0.000000 1.264493 4.817156 4.599633 1.520508 0.000000 2.788524 4.500483 3.062212 1.508216 2.559877 0.000000 3.624593 2.355943 2.476745 1.373457 2.492193 2.566098 0.000000 2.427643 4.933535 5.398918 2.644926 1.525637 3.977456 2.959215 0.000000 4.939721 1.410271 1.256055 2.544879 3.906656 3.130272 1.479308 4.424785 0.000000 3.877350 4.127642 2.251946 2.172249 3.511333 1.097822 2.724080 4.808601 2.719239 0.000000 2.716467 5.239728 3.797876 2.149468 2.802517 1.105588 3.281575 4.255352 3.899602 1.805176 0.000000 2.715768 5.240765 3.802790 2.149303 2.801033 1.105588 3.282458 4.252516 3.902080 1.805004 1.757533 0.000000 3.943246 2.400234 3.354966 2.145585 2.687747 3.547900 1.094127 2.536037 2.161127 3.811632 4.179570 4.179811 0.000000 3.158774 4.642439 5.364611 2.952884 2.185565 4.345497 2.951334 1.105486 4.313280 5.057746 4.858347 4.520888 2.348290 0.000000 2.520711 6.030068 6.442568 3.542278 2.146242 4.705566 4.035238 1.100314 5.509089 5.642152 4.840167 4.837321 3.630446 1.795372 0.000000 3.159999 4.639924 5.362654 2.953745 2.186363 4.348232 2.949450 1.105436 4.311187 5.060749 4.527275 4.858203 2.343733 1.784054 1.795191 0.000000 6.832603 0.995501 2.386867 4.471241 5.714742 5.075550 3.224266 5.916121 1.972062 4.512542 5.812013 5.813758 3.388594 5.620961 7.014646 5.618446 0.000000 3.0277817 0.9183966 0.7109241 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2368 LenP2D= 8630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.68D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -458.266348347820 -458.347786611111 -0.081438263291 -458.414926221550 -0.067139610440 -457.993996733620 0.420929487931 -458.488129657889 -0.494132924269 -458.515891178263 -0.027761520374 -458.522803746533 -0.006912568270 -458.523040981406 -0.000237234872 -458.523051574952 -0.000010593546 -458.523054896710 -0.000003321758 -458.523077330739 -0.000022434029 -458.523077364937 -0.000000034198 -458.523077362780 0.000000002156 -458.523077385900 -0.000000023120 -458.523077386584 -0.000000000683 -458.523077386643 -0.000000000059 -458.523077386644 -0.000000000001 -458.523077386648 -0.000000000004 -458.523077387 18 4.570344701254e+02 -1.931928754872e+03 5.872425116793e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17079468. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19425589e-02 -4.85813582e-01 -8.74470459e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.040342146 0.018811977 0.065686405 0.012013905 -0.028287435 0.010818892 0.015853494 0.065790724 -0.026402378 -0.019192126 0.003146089 -0.001004176 0.040998288 -0.014723938 -0.053607790 0.013445731 0.023346390 -0.005432587 0.013623930 -0.014404986 0.004509380 -0.014179709 -0.013084906 -0.008545116 -0.010105179 -0.042539302 0.017527336 -0.004088012 -0.004021361 0.001453522 -0.004283927 -0.000864478 0.001653496 -0.005888790 -0.001124357 -0.002893999 -0.001253412 0.001177344 -0.000766141 0.002925212 0.003420793 -0.003771427 -0.001325998 0.001165538 0.002499493 0.005235084 -0.001121012 -0.000407985 -0.003436346 0.003312921 -0.001316925 0.065790724 0.020684406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -458.541610406245 -458.541633780922 -0.000023374678 -458.541633823383 -0.000000042461 -458.541633871103 -0.000000047720 -458.541633934600 -0.000000063496 -458.541633936945 -0.000000002346 -458.541633937211 -0.000000000266 -458.541633937229 -0.000000000018 -458.541633937240 -0.000000000011 -458.541633937230 0.000000000010 -458.541633937 10 4.564253123772e+02 -1.918961967955e+03 5.811436813397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17078156. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.820626 -18.778194 -18.773108 -10.052000 -10.007542 -9.957864 -9.944318 -9.912955 -9.894952 -1.025225 -0.967323 -0.945201 -0.767303 -0.687744 -0.672190 -0.604354 -0.548980 -0.468283 -0.464867 -0.438842 -0.421040 -0.418837 -0.404539 -0.387605 -0.373593 -0.365115 -0.353863 -0.345536 -0.333569 -0.326993 -0.287108 -0.263359 -0.244286 -0.218153 -0.134777 -0.047807 0.023449 0.032523 0.077110 0.099825 0.113168 0.119931 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94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.82063 -18.77819 -18.77311 -10.05200 -10.00754 -9.95786 -9.94432 -9.91295 -9.89495 -1.02523 -0.96732 -0.94520 -0.76730 -0.68774 -0.67219 -0.60435 -0.54898 -0.46828 -0.46487 -0.43884 -0.42104 -0.41884 -0.40454 -0.38760 -0.37359 -0.36511 -0.35386 -0.34554 -0.33357 -0.32699 -0.28711 -0.26336 -0.24429 -0.21815 -0.13478 -0.04781 0.02345 0.03252 0.07711 0.09983 0.11317 0.11993 0.13610 0.14126 0.15212 0.16511 0.17233 0.18000 0.20838 0.21528 0.23117 0.23906 0.24909 0.27056 0.28047 0.30693 0.31414 0.32667 0.33005 0.33611 0.36945 0.38679 0.39345 0.43015 0.44358 0.44732 0.46401 0.50192 0.51678 0.55030 0.59056 0.61771 0.63216 0.67475 0.71929 0.74057 0.77215 0.77511 0.78195 0.84014 0.85665 0.87686 0.90676 0.94131 0.98899 1.01055 1.03149 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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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 1.13257 0.85911 0.97998 0.86853 1.18289 1.24374 0.92891 0.30047 0.35201 0.35090 1.13239 0.85936 0.95493 0.89534 1.02137 1.15451 1.26220 0.23991 0.38884 0.52112 1.13255 0.85915 0.97766 0.85561 1.25876 1.09242 1.02067 0.40434 0.26123 0.37795 1.17455 0.81387 0.76734 0.43462 0.90459 0.92684 0.69488 -0.06132 -0.15086 0.18675 1.17469 0.81387 0.79752 0.35341 0.87964 0.90221 0.65972 0.07290 0.02352 0.17423 1.17415 0.81432 0.72245 0.73688 0.97245 0.84947 0.92688 0.23923 0.13129 0.21762 1.17437 0.81398 0.75244 0.59062 0.88850 0.95883 0.76848 0.01956 0.13426 0.25957 1.17419 0.81427 0.72627 0.71737 0.94930 0.86728 0.92365 0.26494 0.14002 0.20030 1.17466 0.81390 0.80640 0.24679 0.90100 0.80539 0.72922 0.13360 0.06173 0.16784 0.50409 0.21351 0.50262 0.24774 0.50265 0.24790 0.51146 0.22810 0.50389 0.25266 0.50517 0.23087 0.50393 0.25270 0.47269 0.14417 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C H H H H H H H H -0.199106 -0.429963 -0.240348 0.308746 0.148283 -0.784731 -0.360607 -0.777591 0.159469 0.282402 0.249644 0.249450 0.260443 0.243444 0.263961 0.243368 0.383135 0.00000 4.88509860e-01 -1.03126762e+00 -5.94921130e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2417 -2.6212 -0.1512 2.9044 -57.2491 -53.0668 -52.4177 0.6559 -0.1063 -0.1550 -3.0046 1.1777 1.8269 0.6559 -0.1063 -0.1550 72.6324 5.5355 -6.4463 -11.5723 -34.8171 -1.9366 -0.4386 1.6676 -2.6682 -2.4705 -1217.9461 -494.3427 -67.8623 -37.8372 -23.6132 4.5827 -16.9124 -28.0231 -15.2208 -316.4582 -227.8057 -89.0747 -9.8524 -10.0003 -2.5638 0 -458.5416339 4.334E-9 6.183E-5 -2.2338408,0.8756042,1.3582366,0.4876419,-0.0790492,-0.1152022 C01 [X(C6H8O3)] 0.4885099 -1.0312676 -0.0594921 @ -0.000154233 0.000126251 0.000013144 -0.000026892 0.000075374 0.000011287 -0.000037171 0.000013464 -0.000013011 -0.000128064 0.000054265 0.000013739 0.000271974 -0.000116123 0.000002256 -0.000005260 -0.000098145 -0.000045062 -0.000019157 -0.000018229 0.000015351 0.000004028 0.000006153 -0.000022453 0.000119851 -0.000061585 0.000003695 0.000000804 0.000010361 -0.000003249 0.000024706 0.000017838 0.000036006 -0.000019632 0.000011944 -0.000015592 -0.000011834 0.000018889 -0.000006455 -0.000023122 -0.000026313 -0.000001722 -0.000023430 -0.000018225 -0.000020164 0.000017785 0.000020982 0.000033762 0.000009646 -0.000016902 -0.000001534 120.0624 AuxInfo=1/0/N:6,8,7,4,5,9,1,2,3/CRV:3.3,4.3,5.3,6.3,7.1,9.1/rA:17O1OO1C3C3CC3CC3HHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s7;s6;s6;s6;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000292914 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:6,8,7,4,5,9,1,2,3/CRV:3.3,4.3,5.3,6.3,7.1,9.1/rA:17O1OO1C3C3CC3CC3HHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s7;s6;s6;s6;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31183.inp" -scrdir="/scratch/" chk=000292914-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 000292914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000307 0.000065 0.008058 0.002730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.568508e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.8513419915 106 248 106 34 34 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,8,7,4,5,9,1,2,3/CRV:3.3,4.3,5.3,6.3,7.1,9.1/rA:17O1OO1C3C3CC3CC3HHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s7;s6;s6;s6;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.979461 0.000000 5.433088 2.324120 0.000000 2.401073 3.680061 3.094684 0.000000 1.264492 4.817157 4.599634 1.520508 0.000000 2.788523 4.500483 3.062212 1.508216 2.559876 0.000000 3.624592 2.355944 2.476745 1.373457 2.492192 2.566097 0.000000 2.427642 4.933535 5.398918 2.644926 1.525637 3.977456 2.959216 0.000000 4.939721 1.410271 1.256055 2.544878 3.906655 3.130272 1.479308 4.424785 0.000000 3.877351 4.127642 2.251945 2.172249 3.511334 1.097823 2.724080 4.808602 2.719239 0.000000 2.716467 5.239728 3.797876 2.149467 2.802517 1.105588 3.281574 4.255352 3.899601 1.805176 0.000000 2.715768 5.240764 3.802789 2.149303 2.801033 1.105587 3.282457 4.252516 3.902079 1.805005 1.757533 0.000000 3.943245 2.400235 3.354966 2.145585 2.687747 3.547899 1.094128 2.536037 2.161127 3.811633 4.179569 4.179811 0.000000 3.158773 4.642440 5.364611 2.952885 2.185564 4.345496 2.951334 1.105486 4.313280 5.057747 4.858346 4.520887 2.348290 0.000000 2.520710 6.030069 6.442568 3.542279 2.146242 4.705565 4.035238 1.100314 5.509089 5.642153 4.840166 4.837321 3.630447 1.795372 0.000000 3.159999 4.639924 5.362655 2.953746 2.186363 4.348232 2.949450 1.105436 4.311187 5.060750 4.527275 4.858204 2.343733 1.784055 1.795192 0.000000 6.832603 0.995500 2.386867 4.471241 5.714742 5.075550 3.224266 5.916121 1.972062 4.512542 5.812012 5.813757 3.388594 5.620961 7.014646 5.618446 0.000000 C6H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,8,7,4,5,9,1,2,3/CRV:3.3,4.3,5.3,6.3,7.1,9.1/rA:17O1OO1C3C3CC3CC3HHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s3s7;s6;s6;s6;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 3.0277818 0.9183966 0.7109241 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= 2485 NPrTT= 12774 LenC2= 2368 LenP2D= 8630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.68D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -458.283026171172 -458.355628496359 -0.072602325187 -458.404343666000 -0.048715169642 -458.005363448070 0.398980217931 -458.515261148512 -0.509897700442 -458.538248410927 -0.022987262415 -458.541258096201 -0.003009685273 -458.541628814800 -0.000370718600 -458.541654454577 -0.000025639777 -458.541657112854 -0.000002658277 -458.541645405839 0.000011707015 -458.541645486239 -0.000000080400 -458.541645473052 0.000000013187 -458.541645505915 -0.000000032863 -458.541645508653 -0.000000002737 -458.541645508785 -0.000000000133 -458.541645508819 -0.000000000034 -458.541645508830 -0.000000000010 -458.541645509 18 4.564252035138e+02 -1.918961740753e+03 5.811435497393e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17078332. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17071478. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.53D-15 1.85D-09 XBig12= 3.01D+02 1.53D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.53D-15 1.85D-09 XBig12= 1.37D+02 2.78D+00. 51 vectors produced by pass 2 Test12= 4.53D-15 1.85D-09 XBig12= 2.85D-01 8.79D-02. 51 vectors produced by pass 3 Test12= 4.53D-15 1.85D-09 XBig12= 3.43D-04 2.43D-03. 31 vectors produced by pass 4 Test12= 4.53D-15 1.85D-09 XBig12= 3.54D-08 2.90D-05. 5 vectors produced by pass 5 Test12= 4.53D-15 1.85D-09 XBig12= 4.16D-12 3.47D-07. 2 vectors produced by pass 6 Test12= 4.53D-15 1.85D-09 XBig12= 7.45D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 242 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.796 10.745 80.960 0.000 -0.011 41.456 226.370 47.946 162.544 -0.009 -0.085 63.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT346.100S 2018-04-24T13:19:16.000+02:00 -18.82063 -18.77820 -18.77311 -10.05200 -10.00754 -9.95787 -9.94433 -9.91296 -9.89496 -1.02523 -0.96732 -0.94520 -0.76731 -0.68774 -0.67219 -0.60436 -0.54898 -0.46829 -0.46487 -0.43884 -0.42104 -0.41884 -0.40454 -0.38761 -0.37360 -0.36512 -0.35387 -0.34554 -0.33357 -0.32699 -0.28711 -0.26336 -0.24429 -0.21815 -0.13478 -0.04781 0.02344 0.03252 0.07711 0.09982 0.11316 0.11993 0.13609 0.14124 0.15211 0.16511 0.17232 0.17997 0.20838 0.21527 0.23113 0.23905 0.24907 0.27054 0.28047 0.30693 0.31413 0.32665 0.33006 0.33609 0.36943 0.38678 0.39343 0.43014 0.44358 0.44731 0.46396 0.50191 0.51677 0.55029 0.59056 0.61771 0.63215 0.67473 0.71928 0.74056 0.77214 0.77510 0.78195 0.84013 0.85664 0.87686 0.90676 0.94129 0.98896 1.01053 1.03149 1.07398 1.07816 1.09828 1.19485 1.22261 1.27752 1.36420 1.55951 1.64708 1.69129 22.29676 22.45853 22.54558 22.60126 22.62566 22.69665 41.44036 41.51910 41.52416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C H H H H H H H H -0.199110 -0.429962 -0.240334 0.308604 0.148337 -0.784715 -0.360593 -0.777585 0.159441 0.282405 0.249654 0.249459 0.260480 0.243451 0.263959 0.243373 0.383137 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.199110 -0.046825 -0.240334 0.308604 0.148337 -0.003196 -0.100113 -0.026803 0.159441 0.00000 -4.97710657e-01 -1.02856754e+00 3.60856256e-03 1.11796049e+02 1.07454235e+01 8.09601254e+01 -2.20832517e-04 -1.11963174e-02 4.14562416e+01 -0.0006 0.0005 0.0006 6.2157 6.6125 10.2723 45.2733 69.7935 91.2641 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 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 45.2379 69.7844 91.0764 143.2468 158.3749 159.3280 269.2516 337.3447 376.5050 391.0650 435.8222 560.1919 593.1109 611.9001 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