Gaussian 09 GINC-KIMIK2027 CBGUSER 000178653 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.0618 0 1 AuxInfo=1/0/N:6,10,8,5,9,7,3,4,2,1/CRV:5.3,8.1/rA:20OOOO1CCCCC3CHHHHHHHHHH/rB:;;;s1;s5;s2;s1s7;s4s6s7;s3s5;s5;s6;s6;s7;s8;s8;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29537.inp" -scrdir="/scratch/" chk=000178653.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 000178653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 5 8 7 19 10 20 9 6 10 11 9 12 13 8 9 14 15 16 17 18 1.4341 1.428 1.4107 0.9725 1.417 0.9724 1.2286 1.5276 1.522 1.0982 1.5112 1.0946 1.0959 1.5207 1.5177 1.0959 1.0955 1.0975 1.0952 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 7 10 1 1 1 6 6 10 5 5 5 9 9 12 2 2 2 8 8 9 1 1 1 7 7 15 4 4 6 3 3 3 5 5 17 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 19 20 6 10 11 10 11 11 9 12 13 12 13 13 8 9 14 9 14 14 7 15 16 15 16 16 6 7 7 5 17 18 17 18 18 111.6039 107.6871 107.1437 110.2674 107.7492 107.8272 110.9555 110.8604 109.0739 109.0912 110.7911 111.3443 109.5913 107.1091 108.833 109.5171 111.0602 109.259 108.7468 111.1625 107.0797 110.8179 107.9428 109.8713 109.9239 111.7835 106.3333 121.9569 122.8534 115.0504 108.6923 107.646 108.9522 110.9518 111.1812 109.3273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 8 8 8 5 5 5 19 19 19 20 20 20 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 5 5 12 12 13 13 2 2 2 9 9 9 14 14 14 2 2 8 8 14 14 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 5 5 8 8 8 7 7 7 10 10 10 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 10 11 7 15 16 8 9 14 5 17 18 9 12 13 9 12 13 9 12 13 3 17 18 3 17 18 3 17 18 4 7 4 7 4 7 1 15 16 1 15 16 1 15 16 4 6 4 6 4 6 64.0464 -174.722 -57.1177 -64.4765 175.1035 59.5501 61.5528 -178.3231 -60.4237 -179.963 -59.7141 58.7394 -54.2103 -174.9376 63.7909 -173.5119 65.7608 -55.5107 65.1277 -55.5995 -176.871 58.7327 -59.4457 178.6539 179.5338 61.3554 -60.545 -58.0623 -176.2407 61.8589 -135.4275 48.7489 -13.9687 170.2078 103.9402 -71.8833 175.9595 -64.8059 53.0329 54.4317 173.6662 -68.495 -63.212 56.0226 173.8614 14.9785 -169.2397 135.5589 -48.6593 -104.2352 71.5466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3102 LenP2D= 11265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.91D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00267 0.00306 0.00752 0.01075 0.01397 0.02637 0.03450 0.04288 0.04813 0.05030 0.05329 0.05651 0.05791 0.06011 0.06261 0.06525 0.07411 0.08165 0.09153 0.10041 0.10675 0.11404 0.11649 0.12352 0.13685 0.15977 0.16462 0.17037 0.17827 0.20258 0.21790 0.22480 0.25123 0.28478 0.29157 0.29958 0.30842 0.31652 0.33917 0.33949 0.34127 0.34162 0.34233 0.34284 0.34372 0.34419 0.36610 0.40455 0.44699 0.46386 0.52744 0.53058 0.91662 RFO step: Lambda=-7.47670283D-08. 1 2 3 0.00115623 0.00000289 0.00000000 0.00000287 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.79007 2.76333 2.74812 1.87147 2.77268 1.86914 2.36777 2.94129 2.88231 2.10008 2.89535 2.08612 2.09521 2.95610 2.90431 2.10472 2.08468 2.09819 2.09747 2.09964 1.93603 1.90505 1.91829 1.90725 1.87292 1.90817 1.96543 1.91508 1.89396 1.93857 1.93758 1.89013 1.89073 1.90938 1.89696 1.93819 1.91514 1.96136 1.89913 1.87675 1.87095 1.94031 1.84235 1.94494 1.93049 1.89862 1.90674 2.14248 2.15948 1.98077 1.87286 1.95637 1.92795 1.89256 1.90879 1.90437 1.09427 -3.05286 -1.00200 -1.11905 3.07013 1.00214 1.28153 -2.90137 -0.82152 -2.84128 -0.76531 1.36247 -0.96060 -3.06551 1.13646 -3.04021 1.13807 -0.94315 1.13142 -0.97349 -3.05470 1.44039 -0.67621 -2.75109 -2.74331 1.42327 -0.65160 -0.61973 -2.73632 1.47199 -2.23077 0.87947 -0.09840 3.01184 1.96682 -1.20612 3.08121 -1.16110 0.93318 0.97145 3.01232 -1.17657 -1.04958 0.99130 3.08559 0.12259 -2.98730 2.24644 -0.86344 -2.01198 1.16131 0.00003 -0.00006 -0.00005 0.00001 0.00005 0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00027 0.00028 0.00014 -0.00001 0.00007 -0.00006 0.00003 -0.00033 0.00015 0.00000 0.00005 0.00000 0.00001 -0.00043 0.00007 0.00000 0.00007 0.00003 0.00001 -0.00007 -0.00019 -0.00022 0.00015 0.00017 -0.00027 -0.00010 0.00040 0.00002 -0.00024 0.00028 -0.00010 0.00028 -0.00001 -0.00033 -0.00014 0.00031 -0.00027 -0.00022 0.00021 0.00002 -0.00004 -0.00017 0.00003 -0.00019 0.00025 0.00036 -0.00029 0.00003 -0.00011 0.00011 -0.00020 0.00012 0.00001 -0.00029 0.00030 0.00006 -0.00003 0.00039 -0.00009 -0.00036 -0.00058 -0.00015 -0.00345 -0.00316 -0.00353 0.00224 0.00183 0.00200 0.00064 0.00053 0.00058 0.00061 0.00050 0.00055 0.00064 0.00052 0.00058 0.00149 0.00162 0.00155 0.00177 0.00190 0.00183 0.00188 0.00201 0.00194 -0.00169 -0.00100 -0.00164 -0.00095 -0.00200 -0.00131 0.00024 0.00033 0.00035 0.00024 0.00033 0.00035 0.00017 0.00026 0.00028 0.00084 0.00014 0.00119 0.00049 0.00130 0.00059 -0.00001 -0.00017 -0.00007 0.00007 0.00002 0.00005 -0.00008 -0.00007 -0.00001 0.00002 0.00008 0.00002 0.00003 0.00001 0.00008 0.00006 0.00000 0.00003 -0.00003 0.00002 0.00002 0.00008 -0.00010 0.00000 -0.00001 -0.00006 -0.00001 0.00004 0.00003 0.00009 0.00004 0.00010 -0.00005 -0.00009 -0.00009 0.00021 0.00000 0.00001 -0.00001 -0.00002 -0.00021 0.00002 -0.00011 0.00013 -0.00009 -0.00002 0.00006 0.00002 0.00004 -0.00006 0.00007 -0.00011 -0.00012 0.00025 -0.00009 0.00000 -0.00003 -0.00004 -0.00005 -0.00008 0.00008 0.00000 -0.00252 -0.00240 -0.00266 0.00036 0.00065 0.00050 0.00011 0.00009 0.00012 0.00012 0.00011 0.00014 0.00007 0.00005 0.00008 -0.00021 -0.00026 -0.00036 -0.00022 -0.00027 -0.00037 -0.00015 -0.00021 -0.00031 -0.00015 -0.00013 -0.00008 -0.00006 -0.00027 -0.00025 0.00019 0.00001 0.00003 0.00007 -0.00010 -0.00009 0.00033 0.00015 0.00017 -0.00014 -0.00016 0.00011 0.00009 -0.00003 -0.00005 0.00026 0.00011 0.00007 0.00006 0.00009 -0.00001 -0.00005 -0.00040 0.00014 0.00002 0.00013 0.00002 0.00004 -0.00042 0.00015 0.00006 0.00007 0.00005 -0.00002 -0.00005 -0.00017 -0.00014 0.00005 0.00017 -0.00028 -0.00015 0.00039 0.00005 -0.00021 0.00037 -0.00006 0.00038 -0.00006 -0.00042 -0.00023 0.00052 -0.00028 -0.00021 0.00021 0.00000 -0.00025 -0.00015 -0.00008 -0.00006 0.00017 0.00034 -0.00023 0.00004 -0.00007 0.00005 -0.00012 0.00002 -0.00011 -0.00004 0.00020 0.00006 -0.00006 0.00035 -0.00014 -0.00044 -0.00050 -0.00015 -0.00597 -0.00556 -0.00619 0.00260 0.00248 0.00249 0.00075 0.00062 0.00071 0.00074 0.00060 0.00069 0.00070 0.00057 0.00066 0.00128 0.00136 0.00119 0.00155 0.00163 0.00146 0.00173 0.00181 0.00164 -0.00184 -0.00112 -0.00172 -0.00101 -0.00228 -0.00156 0.00044 0.00034 0.00038 0.00032 0.00022 0.00026 0.00050 0.00041 0.00045 0.00070 -0.00003 0.00130 0.00057 0.00127 0.00054 2.79033 2.76344 2.74819 1.87153 2.77276 1.86913 2.36772 2.94088 2.88246 2.10010 2.89548 2.08614 2.09525 2.95568 2.90446 2.10478 2.08475 2.09824 2.09745 2.09960 1.93586 1.90491 1.91834 1.90743 1.87264 1.90802 1.96583 1.91513 1.89375 1.93894 1.93752 1.89051 1.89067 1.90896 1.89673 1.93871 1.91487 1.96115 1.89934 1.87675 1.87070 1.94016 1.84226 1.94489 1.93066 1.89896 1.90651 2.14252 2.15941 1.98082 1.87274 1.95638 1.92784 1.89252 1.90899 1.90444 1.09421 -3.05251 -1.00214 -1.11949 3.06963 1.00199 1.27556 -2.90693 -0.82771 -2.83868 -0.76283 1.36496 -0.95985 -3.06489 1.13716 -3.03947 1.13868 -0.94246 1.13212 -0.97292 -3.05405 1.44167 -0.67485 -2.74989 -2.74176 1.42490 -0.65014 -0.61799 -2.73452 1.47362 -2.23261 0.87835 -0.10013 3.01083 1.96454 -1.20769 3.08164 -1.16076 0.93356 0.97177 3.01255 -1.17631 -1.04907 0.99171 3.08603 0.12329 -2.98733 2.24774 -0.86287 -2.01072 1.16186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000017 0.005017 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.551201e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 5 8 7 19 10 20 9 6 10 11 9 12 13 8 9 14 15 16 17 18 1.4764 1.4623 1.4542 0.9903 1.4672 0.9891 1.253 1.5565 1.5253 1.1113 1.5322 1.1039 1.1087 1.5643 1.5369 1.1138 1.1032 1.1103 1.1099 1.1111 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 7 10 1 1 1 6 6 10 5 5 5 9 9 12 2 2 2 8 8 9 1 1 1 7 7 15 4 4 6 3 3 3 5 5 17 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 19 20 6 10 11 10 11 11 9 12 13 12 13 13 8 9 14 9 14 14 7 15 16 15 16 16 6 7 7 5 17 18 17 18 18 110.9264 109.1511 109.9101 109.2774 107.3104 109.3303 112.611 109.7258 108.516 111.0718 111.015 108.2965 108.3309 109.3993 108.6879 111.05 109.7296 112.3777 108.8121 107.5297 107.1977 111.1716 105.5587 111.4371 110.6091 108.783 109.2482 122.7549 123.7291 113.4899 107.307 112.0916 110.4635 108.4356 109.3656 109.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 8 8 8 5 5 5 19 19 19 20 20 20 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 5 5 12 12 13 13 2 2 2 9 9 9 14 14 14 2 2 8 8 14 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 5 5 8 8 8 7 7 7 10 10 10 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 6 10 11 7 15 16 8 9 14 5 17 18 9 12 13 9 12 13 9 12 13 3 17 18 3 17 18 3 17 18 4 7 4 7 4 7 1 15 16 1 15 16 1 15 16 4 6 4 6 4 62.6968 -174.9159 -57.4103 -64.1169 175.9054 57.4186 73.4261 -166.236 -47.0698 -162.7933 -43.8492 78.0638 -55.0385 -175.6408 65.1142 -174.191 65.2067 -54.0383 64.8256 -55.7767 -175.0217 82.5282 -38.744 -157.6257 -157.1802 81.5476 -37.334 -35.5076 -156.7798 84.3385 -127.8135 50.3901 -5.6382 172.5655 112.6905 -69.1059 176.5401 -66.5264 53.4675 55.66 172.5935 -67.4126 -60.1363 56.7972 176.7911 7.0239 -171.1596 128.7118 -49.4718 -115.2782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:6,10,8,5,9,7,3,4,2,1/CRV:5.3,8.1/rA:20OOOO1CCCCC3CHHHHHHHHHH/rB:;;;s1;s5;s2;s1s7;s4s6s7;s3s5;s5;s6;s6;s7;s8;s8;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.652174 0.000000 2.754729 6.266088 0.000000 4.016885 2.723156 5.893697 0.000000 1.434132 4.139658 2.388934 3.520846 0.000000 2.430658 3.774699 3.745598 2.399753 1.527606 0.000000 2.428078 1.410716 5.047462 2.415818 2.897898 2.555272 0.000000 1.428030 2.395048 4.040990 3.522264 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85942 0.94204 0.90064 1.09340 1.06946 1.28209 0.27611 0.24383 0.42514 1.13229 0.85947 0.94607 0.90493 1.10718 1.06979 1.28894 0.34948 0.27059 0.47155 1.13229 0.85951 0.94482 0.90081 0.98881 1.18652 1.28971 0.19705 0.42391 0.49174 1.13252 0.85915 0.98078 0.84622 1.20787 1.21767 0.95348 0.30329 0.32921 0.31447 1.17438 0.81404 0.74825 0.50550 0.90171 0.74497 0.93204 0.02319 -0.00849 0.12565 1.17419 0.81412 0.72809 0.62848 0.87467 0.91915 0.92695 0.10148 0.18611 0.21126 1.17430 0.81406 0.74869 0.50982 0.77664 0.91132 0.92671 0.01440 0.11884 0.16222 1.17434 0.81408 0.75050 0.59500 0.74867 0.93055 0.94661 0.05926 0.16691 0.17662 1.17458 0.81381 0.79240 0.33037 0.89217 0.89568 0.69126 0.06809 0.06569 0.14216 1.17432 0.81414 0.74741 0.60713 0.84216 0.85503 0.92902 0.10059 0.13660 0.19462 0.51906 0.25066 0.51047 0.23863 0.50963 0.24629 0.51679 0.24683 0.52033 0.25805 0.51547 0.26531 0.52056 0.27496 0.52187 0.28187 0.49787 0.15603 0.49993 0.15229 -3.0493 -0.6668 -2.2237 3.8325 -61.6183 -57.0104 -57.9621 -17.5510 -2.0095 -0.8565 -2.7547 1.8532 0.9015 -17.5510 -2.0095 -0.8565 -76.6968 -17.2191 0.1320 13.1115 -6.1056 -24.1328 5.7116 1.5924 -2.1217 -0.4063 -1183.3942 -440.4829 -109.9360 -81.5444 14.4424 -37.9904 5.7224 1.1299 2.0176 -302.5885 -264.7785 -98.5245 9.3813 -12.0008 6.6517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:6,10,8,5,9,7,3,4,2,1/CRV:5.3,8.1/rA:20OOOO1CCCCC3CHHHHHHHHHH/rB:;;;s1;s5;s2;s1s7;s4s6s7;s3s5;s5;s6;s6;s7;s8;s8;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.772658 0.000000 3.033266 6.493836 0.000000 4.099480 2.746992 5.863883 0.000000 1.476443 4.257386 2.410541 3.573159 0.000000 2.473825 3.822497 3.780412 2.448421 1.556461 0.000000 2.497525 1.454244 5.256039 2.463842 2.966361 2.566456 0.000000 1.462292 2.489188 4.268089 3.563706 2.420832 2.914822 1.564301 0.000000 2.904411 2.446605 4.939098 1.252969 2.546541 1.532154 1.536896 2.521827 0.000000 2.417935 5.727947 1.467237 4.891061 1.525254 2.564068 4.367448 3.736731 3.910017 0.000000 2.121591 4.378171 2.455017 3.607427 1.111312 2.196636 3.337486 2.650096 2.833437 2.153600 0.000000 3.438135 4.583031 4.016317 2.559352 2.207617 1.103926 3.496270 3.887609 2.151753 2.876255 2.522025 0.000000 2.745400 4.231337 4.154478 3.114811 2.176094 1.108737 2.888639 3.364505 2.169165 2.748575 3.097298 1.797860 0.000000 2.727593 2.142095 5.576830 3.119025 3.359755 2.837450 1.113768 2.176479 2.148197 4.532207 4.012177 3.840954 2.713078 0.000000 2.054422 2.813734 4.881561 4.503784 3.343431 3.908499 2.208813 1.103165 3.486487 4.467634 3.623355 4.931775 4.175770 2.495669 0.000000 2.134920 2.687433 4.311713 3.590535 2.678247 3.304319 2.190508 1.110314 2.809004 4.048069 2.422427 4.074639 4.024459 3.091525 1.804812 0.000000 2.478356 5.935281 2.147017 5.383200 2.151532 2.975309 4.505855 3.909643 4.283354 1.109932 3.037743 3.487385 2.752834 4.407239 4.444583 4.472907 0.000000 3.355761 6.254229 2.127717 4.926596 2.164440 2.641729 4.913864 4.552794 4.130856 1.111082 2.653018 2.533731 2.790803 5.072746 5.388156 4.813710 1.809429 0.000000 4.103495 0.990339 6.996490 3.704842 4.861292 4.558026 2.010109 2.776269 3.298151 6.269891 5.058240 5.415529 4.826362 2.340367 2.701698 3.107181 6.346502 6.896410 0.000000 3.755484 7.365727 0.989107 6.757806 3.266560 4.554627 6.081745 5.081352 5.801788 2.029668 3.434333 4.766386 4.761126 6.288935 5.589976 5.208677 2.340546 2.520949 7.819147 0.000000 2.6245491 0.7844640 0.6481758 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3095 LenP2D= 11170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.22D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.606479553395 -534.676555077686 -0.070075524291 -534.768403150571 -0.091848072886 -534.314656182708 0.453746967863 -534.776423424940 -0.461767242232 -534.823611625689 -0.047188200749 -534.824032057307 -0.000420431617 -534.824124943379 -0.000092886072 -534.824128695590 -0.000003752211 -534.824063919387 0.000064776203 -534.824063904998 0.000000014389 -534.824064004924 -0.000000099926 -534.824064009685 -0.000000004761 -534.824064019944 -0.000000010259 -534.824064020133 -0.000000000189 -534.824064020141 -0.000000000008 -534.824064020146 -0.000000000005 -534.824064020 17 5.332574127967e+02 -2.395723076423e+03 7.571183353768e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27403858. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19970456e+00 -2.62325666e-01 -8.74883691e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014313574 -0.016733143 -0.018794219 0.025994307 0.007630231 0.016470842 -0.009168918 -0.023545617 0.020412994 0.027930141 0.022866928 0.017323737 -0.017257659 0.009315163 -0.003790719 0.002634376 -0.000409952 0.005534697 -0.005551221 0.006136516 0.001270860 -0.005261770 -0.012083329 -0.000026271 -0.007017157 -0.003606915 -0.014649471 0.007129192 0.002202834 -0.006009470 0.000215874 0.003979158 0.010082117 0.001683303 0.005968384 0.001484692 -0.005722920 -0.000807206 -0.007418834 -0.008765869 -0.000774679 -0.012214115 -0.003067300 -0.006132851 -0.004440031 0.005989331 0.003927807 0.009641988 0.008286624 0.005109953 -0.012656538 0.006069322 0.014276643 0.001640823 0.007312377 -0.015282745 -0.002834919 -0.017118458 -0.002037179 -0.001028162 0.027930141 0.011050343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.839504869865 -534.839528528319 -0.000023658454 -534.839527844142 0.000000684178 -534.839528895773 -0.000001051632 -534.839528963493 -0.000000067720 -534.839528984731 -0.000000021238 -534.839528985282 -0.000000000551 -534.839528985307 -0.000000000025 -534.839528985307 0.000000000000 -534.839528985 9 5.324637615557e+02 -2.371823844115e+03 7.457421845392e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27401917. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779583 -18.777937 -18.766986 -18.764180 -9.997106 -9.973164 -9.968988 -9.960137 -9.958071 -9.919717 -0.968634 -0.954219 -0.942943 -0.931854 -0.734200 -0.713750 -0.640804 -0.597372 -0.547279 -0.499916 -0.484069 -0.473674 -0.456327 -0.426473 -0.421997 -0.401759 -0.385814 -0.379658 -0.360372 -0.353904 -0.340842 -0.321736 -0.305176 -0.289886 -0.278899 -0.246033 -0.227275 -0.216963 -0.205395 -0.074130 0.011566 0.029135 0.059838 0.080405 0.088998 0.099416 0.109998 0.124870 0.126185 0.132185 0.144085 0.159042 0.162599 0.171804 0.183821 0.194401 0.200764 0.231145 0.247135 0.257471 0.275415 0.288638 0.302122 0.317666 0.333334 0.342422 0.351027 0.365156 0.367998 0.394789 0.419466 0.434629 0.440660 0.464827 0.484383 0.490856 0.517441 0.566317 0.623520 0.641545 0.664656 0.712304 0.734592 0.765571 0.804747 0.827253 0.850113 0.860864 0.875100 0.884722 0.898688 0.921406 0.942103 0.979739 0.987651 1.026754 1.036480 1.045886 1.068744 1.103389 1.131897 1.159865 1.174481 1.239225 1.295706 1.430149 1.616349 1.664488 1.717751 1.728260 22.375315 22.508202 22.535127 22.590048 22.595770 22.640610 41.465976 41.499876 41.522104 41.530378 29.117632 29.118093 29.118970 29.116922 15.955802 15.958287 15.959036 15.957927 15.958841 15.954763 2.465896 2.504636 2.640532 2.581854 1.610389 1.727807 1.685369 1.592110 1.564347 1.567271 1.464091 1.486267 1.439798 1.606275 1.326789 1.362222 1.516685 1.338915 1.964951 1.780528 1.487832 1.829538 2.191583 2.098927 2.034146 2.264270 2.208921 2.333299 2.340359 2.070616 1.713709 1.484853 1.859462 1.574510 1.240005 1.847404 1.473725 1.802491 1.341310 1.514844 1.349773 1.560798 1.431790 1.793502 1.580132 1.756476 1.424709 1.931795 1.727052 1.759898 1.446351 1.827677 1.755247 1.485171 1.752467 1.983887 2.107653 1.712441 2.304516 2.300310 1.844619 2.104344 1.809669 2.205739 1.913161 2.079529 3.142905 1.884842 2.421311 2.525929 2.565347 2.506092 2.585618 2.661302 2.635452 2.866589 2.860520 2.820192 2.963757 3.012970 3.000911 2.989368 2.931463 2.801729 2.808561 2.961959 2.547461 2.669010 2.683591 2.680292 2.725619 2.882763 2.871941 2.883864 2.858520 2.945031 4.971408 4.758943 5.073452 5.126238 57.418707 57.411035 57.403518 57.385774 57.377759 57.387072 105.853761 105.848520 105.845423 105.843955 5.324637615557D+02 PT891.500S 2017-09-13T09:39:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13242 0.85933 0.94912 0.91041 1.07934 1.06515 1.25947 0.29441 0.27077 0.42843 1.13237 0.85941 0.94925 0.91978 1.07317 1.11979 1.23971 0.34068 0.33122 0.45233 1.13236 0.85948 0.94630 0.91469 0.99274 1.29338 1.14827 0.22770 0.49305 0.43919 1.13257 0.85910 0.98369 0.85628 1.19270 1.20126 0.96300 0.32022 0.34023 0.30891 1.17447 0.81403 0.74871 0.52610 0.88804 0.72559 0.92833 0.00684 -0.01138 0.15293 1.17425 0.81414 0.72613 0.65220 0.85897 0.90989 0.92166 0.11022 0.18071 0.20764 1.17441 0.81407 0.74389 0.54922 0.75733 0.89037 0.91457 0.01543 0.12400 0.16807 1.17444 0.81410 0.74918 0.61029 0.73076 0.91321 0.93885 0.05124 0.16281 0.19004 1.17466 0.81384 0.79208 0.34854 0.87135 0.87280 0.70198 0.06880 0.07038 0.12797 1.17440 0.81418 0.74402 0.63647 0.81561 0.91186 0.86319 0.08873 0.18072 0.13998 0.51077 0.25230 0.50682 0.24654 0.50535 0.26129 0.50910 0.26843 0.51579 0.26486 0.50987 0.27085 0.51056 0.27930 0.51378 0.29159 0.48833 0.16512 0.48910 0.16125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.248851 -0.417711 -0.447165 -0.157951 0.046357 -0.555822 -0.151374 -0.334905 0.157611 -0.369165 0.236927 0.246644 0.233355 0.222466 0.219346 0.219276 0.210133 0.194624 0.346554 0.349649 0.00000 -1.07657052e+00 -5.25871453e-01 -1.34943293e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7364 -1.3366 -3.4299 4.5868 -59.8693 -57.0606 -59.7559 -14.1622 -1.8203 -1.3336 -0.9741 1.8347 -0.8606 -14.1622 -1.8203 -1.3336 -67.0270 -17.4148 -7.8908 11.8899 -20.3575 -38.4136 7.8686 -1.0164 -7.0215 1.8877 -1193.0372 -442.4722 -132.8203 -33.9687 14.1200 -14.9228 -5.1761 5.3362 -9.3755 -304.6934 -291.8549 -104.3431 2.9519 -15.9542 12.3908 0 -534.839529 6.403E-9 4.225E-5 -0.7242032,1.3640459,-0.6398427,-10.5292248,-1.3533693,-0.9915071 C01[X(C6H10O4)] -1.0765705 -0.5258715 -1.3494329 @ 0.000056073 -0.000062542 0.000008549 -0.000008568 0.000097379 -0.000061315 -0.000004939 -0.000029737 0.000061618 -0.000043966 -0.000015558 -0.000028023 0.000055150 0.000076061 -0.000011247 -0.000091503 -0.000057216 -0.000003642 0.000054688 -0.000097494 0.000039682 -0.000065742 0.000081436 -0.000055877 0.000062713 0.000082310 0.000070030 0.000007635 -0.000002990 -0.000073018 -0.000012668 -0.000004914 0.000011231 -0.000019294 0.000005753 -0.000007386 0.000011038 0.000006365 -0.000007510 0.000002883 0.000029772 -0.000008187 0.000020835 -0.000011611 0.000017134 0.000015071 -0.000003324 0.000027011 -0.000010561 -0.000024065 0.000004994 -0.000010481 -0.000018360 -0.000001585 -0.000003661 -0.000012899 0.000042530 -0.000014704 -0.000038367 -0.000024990 136.0618 AuxInfo=1/0/N:6,10,8,5,9,7,3,4,2,1/CRV:5.3,8.1/rA:20OOOO1CCCCC3CHHHHHHHHHH/rB:;;;s1;s5;s2;s1s7;s4s6s7;s3s5;s5;s6;s6;s7;s8;s8;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000178653 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:6,10,8,5,9,7,3,4,2,1/CRV:5.3,8.1/rA:20OOOO1CCCCC3CHHHHHHHHHH/rB:;;;s1;s5;s2;s1s7;s4s6s7;s3s5;s5;s6;s6;s7;s8;s8;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5541.inp" -scrdir="/scratch/" chk=000178653-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 000178653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000482 0.000124 0.066876 0.012244 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.204657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 558.7783733927 120 280 120 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:6,10,8,5,9,7,3,4,2,1/CRV:5.3,8.1/rA:20OOOO1CCCCC3CHHHHHHHHHH/rB:;;;s1;s5;s2;s1s7;s4s6s7;s3s5;s5;s6;s6;s7;s8;s8;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.772657 0.000000 3.033266 6.493836 0.000000 4.099480 2.746993 5.863884 0.000000 1.476443 4.257385 2.410542 3.573159 0.000000 2.473824 3.822496 3.780413 2.448421 1.556461 0.000000 2.497524 1.454244 5.256039 2.463843 2.966360 2.566456 0.000000 1.462292 2.489187 4.268089 3.563706 2.420832 2.914822 1.564301 0.000000 2.904411 2.446605 4.939099 1.252969 2.546541 1.532154 1.536896 2.521827 0.000000 2.417936 5.727946 1.467238 4.891061 1.525254 2.564068 4.367448 3.736731 3.910017 0.000000 2.121590 4.378170 2.455018 3.607427 1.111313 2.196636 3.337486 2.650096 2.833438 2.153601 0.000000 3.438134 4.583031 4.016317 2.559353 2.207617 1.103926 3.496270 3.887609 2.151754 2.876254 2.522025 0.000000 2.745399 4.231336 4.154478 3.114811 2.176094 1.108737 2.888639 3.364505 2.169165 2.748575 3.097298 1.797860 0.000000 2.727593 2.142095 5.576830 3.119026 3.359754 2.837450 1.113768 2.176479 2.148197 4.532207 4.012177 3.840954 2.713078 0.000000 2.054421 2.813734 4.881561 4.503784 3.343431 3.908498 2.208812 1.103164 3.486487 4.467633 3.623355 4.931775 4.175770 2.495669 0.000000 2.134920 2.687432 4.311713 3.590535 2.678247 3.304319 2.190507 1.110314 2.809004 4.048069 2.422427 4.074639 4.024459 3.091524 1.804811 0.000000 2.478357 5.935281 2.147017 5.383200 2.151532 2.975309 4.505855 3.909643 4.283355 1.109932 3.037743 3.487384 2.752834 4.407239 4.444583 4.472908 0.000000 3.355761 6.254228 2.127717 4.926596 2.164440 2.641730 4.913864 4.552794 4.130856 1.111083 2.653019 2.533731 2.790803 5.072746 5.388155 4.813710 1.809429 0.000000 4.103495 0.990339 6.996491 3.704842 4.861292 4.558026 2.010109 2.776269 3.298151 6.269891 5.058240 5.415529 4.826362 2.340366 2.701698 3.107180 6.346502 6.896410 0.000000 3.755484 7.365726 0.989106 6.757806 3.266560 4.554627 6.081744 5.081351 5.801788 2.029668 3.434333 4.766385 4.761126 6.288935 5.589975 5.208676 2.340546 2.520949 7.819146 0.000000 C6H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:6,10,8,5,9,7,3,4,2,1/CRV:5.3,8.1/rA:20OOOO1CCCCC3CHHHHHHHHHH/rB:;;;s1;s5;s2;s1s7;s4s6s7;s3s5;s5;s6;s6;s7;s8;s8;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 2.6245489 0.7844640 0.6481757 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= 3240 NPrTT= 16530 LenC2= 3095 LenP2D= 11170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.22D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.632083041519 -534.694584663831 -0.062501622312 -534.776078599726 -0.081493935895 -534.214188886107 0.561889713619 -534.778968735069 -0.564779848962 -534.839255853708 -0.060287118639 -534.839507581033 -0.000251727325 -534.839617059909 -0.000109478876 -534.839626851040 -0.000009791132 -534.839555820673 0.000071030368 -534.839555597760 0.000000222913 -534.839555952123 -0.000000354363 -534.839555975017 -0.000000022894 -534.839555992648 -0.000000017631 -534.839555993435 -0.000000000787 -534.839555993447 -0.000000000013 -534.839555993443 0.000000000005 -534.839555993 17 5.324636287570e+02 -2.371823636624e+03 7.457420784810e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27402117. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27397760. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.01D-15 1.59D-09 XBig12= 9.04D+01 3.23D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.01D-15 1.59D-09 XBig12= 2.53D+01 1.22D+00. 60 vectors produced by pass 2 Test12= 5.01D-15 1.59D-09 XBig12= 7.41D-02 4.36D-02. 60 vectors produced by pass 3 Test12= 5.01D-15 1.59D-09 XBig12= 3.38D-05 7.00D-04. 34 vectors produced by pass 4 Test12= 5.01D-15 1.59D-09 XBig12= 2.08D-09 6.23D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.59D-09 XBig12= 2.50D-13 6.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 277 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.803 0.042 76.067 3.876 -1.760 58.950 137.225 -13.101 129.946 14.733 -12.734 104.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.600S 2017-09-13T09:42:12.000+02:00 -18.77959 -18.77794 -18.76699 -18.76418 -9.99711 -9.97317 -9.96899 -9.96015 -9.95806 -9.91972 -0.96864 -0.95422 -0.94295 -0.93186 -0.73420 -0.71375 -0.64080 -0.59737 -0.54728 -0.49992 -0.48407 -0.47368 -0.45633 -0.42648 -0.42200 -0.40176 -0.38581 -0.37966 -0.36037 -0.35391 -0.34084 -0.32174 -0.30518 -0.28989 -0.27890 -0.24604 -0.22728 -0.21697 -0.20540 -0.07413 0.01156 0.02913 0.05983 0.08040 0.08899 0.09941 0.11000 0.12486 0.12618 0.13218 0.14408 0.15904 0.16259 0.17180 0.18382 0.19439 0.20076 0.23114 0.24714 0.25747 0.27540 0.28862 0.30212 0.31765 0.33332 0.34241 0.35102 0.36515 0.36798 0.39480 0.41946 0.43461 0.44066 0.46482 0.48437 0.49085 0.51743 0.56631 0.62352 0.64154 0.66465 0.71231 0.73458 0.76557 0.80474 0.82724 0.85010 0.86085 0.87510 0.88471 0.89867 0.92141 0.94209 0.97974 0.98764 1.02676 1.03646 1.04589 1.06875 1.10339 1.13190 1.15986 1.17447 1.23922 1.29569 1.43015 1.61638 1.66450 1.71775 1.72825 22.37531 22.50820 22.53512 22.59005 22.59577 22.64061 41.46598 41.49988 41.52210 41.53037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.248834 -0.417731 -0.447156 -0.157971 0.046506 -0.556016 -0.151261 -0.335187 0.157665 -0.369187 0.236895 0.246672 0.233413 0.222465 0.219403 0.219353 0.210122 0.194633 0.346562 0.349653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.248834 -0.071169 -0.097503 -0.157971 0.283401 -0.075930 0.071204 0.103569 0.157665 0.035568 0.00000 1.02470308e+00 -6.86368008e-01 1.31732607e+00 9.28034436e+01 4.20974195e-02 7.60666096e+01 3.87569705e+00 -1.76015070e+00 5.89500485e+01 -5.3275 -0.0009 -0.0008 -0.0008 11.3366 14.6685 68.9507 72.6374 107.2278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.9392 72.6303 107.2032 132.3171 190.5628 224.5646 264.3099 270.1614 310.5966 347.2090 380.1919 415.7985 478.7479 529.5450 613.7785 682.1324 737.3577 791.1288 897.9161 954.1988 976.5477 989.3307 1011.7441 1033.3079 1047.6223 1055.9302 1079.8146 1140.4869 1179.5813 1190.7570 1202.3604 1230.6858 1238.9916 1257.5258 1274.8264 1305.7717 1323.2357 1350.0534 1394.1121 1416.5339 1433.8509 1459.2535 1467.5005 1651.0757 2943.1443 2947.9988 2971.3685 2975.9512 2990.4261 3010.4735 3077.8008 3078.4661 3571.5669 3585.2605 4.9061 6.0959 3.3184 1.1347 2.9538 1.2235 2.5937 4.7503 5.1218 3.2452 5.6416 3.9386 2.6107 3.6657 4.8979 3.6990 2.6429 3.1287 2.1472 2.7714 2.0607 4.4918 3.6247 5.2502 3.1420 3.8312 1.7264 1.7180 1.2504 1.2530 1.4773 1.3635 1.1539 1.2458 1.1893 1.2649 1.3022 1.3261 1.5419 1.5193 1.0919 1.0809 1.0880 10.1724 1.0811 1.0565 1.0829 1.0644 1.0640 1.1050 1.1012 1.0994 1.0666 1.0668 0.0137 0.0189 0.0225 0.0117 0.0632 0.0364 0.1068 0.2043 0.2911 0.2305 0.4805 0.4012 0.3526 0.6056 1.0871 1.0141 0.8466 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