Gaussian 09 GINC-KIMIK2074 CBGUSER 000151504 EM64L-G09RevD.01 2-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 168.06059999999997 0 1 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12643.inp" -scrdir="/scratch/" chk=000151504.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 000151504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 9 12 7 19 8 20 10 21 11 22 12 8 9 13 10 14 11 15 12 16 17 18 1.4436 1.3621 1.4267 0.9725 1.4319 0.9722 1.4165 0.9726 1.4158 0.9724 1.2257 1.5346 1.5355 1.0969 1.526 1.0955 1.5258 1.0985 1.5146 1.0957 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 7 8 10 11 2 2 2 8 8 9 3 3 3 7 7 10 1 1 1 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 1 1 6 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 19 20 21 22 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 6 10 10 118.4864 107.528 108.4189 107.5347 107.1645 108.2929 109.1992 107.3439 111.8938 110.1041 109.8818 108.8794 108.3503 106.0011 111.3688 112.1647 109.8604 110.9059 107.268 107.5909 111.9897 111.2814 107.5901 109.6382 110.1427 107.4935 109.6777 111.0657 108.7939 108.5573 107.6665 109.0353 110.8499 111.2812 109.3601 122.2595 113.9936 123.7465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 D57 D58 D59 12 12 12 9 9 19 19 19 20 20 20 21 21 21 22 22 22 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 1 1 1 7 7 7 15 15 15 4 4 8 8 16 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 12 12 7 7 7 8 8 8 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 11 15 6 10 8 9 13 7 10 14 8 12 16 9 17 18 3 10 14 3 10 14 3 10 14 1 11 15 1 11 15 1 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 1 6 1 6 1 6 54.0874 176.668 -67.8296 173.0197 -6.7882 62.0931 -175.8352 -56.7563 -54.0166 67.2585 -174.8709 174.7858 -64.437 53.9482 -179.8901 -59.8275 58.7224 -129.6998 110.8878 -12.7066 109.8938 -9.5186 -133.113 -12.6125 -132.0249 104.3807 -162.5846 77.6175 -42.8505 -42.708 -162.5058 77.0262 79.9249 -39.8729 -160.3409 55.9741 -65.0843 174.6246 175.7006 54.6421 -65.649 -59.4047 179.5368 59.2457 57.6205 -60.4404 177.619 179.5262 61.4653 -60.4754 -57.8823 -175.9433 62.1161 -169.0706 11.1248 -48.3171 131.8782 73.3463 -106.4584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4058 LenP2D= 14376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.85D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00276 0.00314 0.00525 0.00692 0.00834 0.01084 0.01682 0.02798 0.03356 0.04244 0.04466 0.04580 0.05350 0.05514 0.05670 0.05980 0.06195 0.06794 0.06992 0.07292 0.07833 0.08536 0.10736 0.11978 0.13381 0.14334 0.15972 0.15998 0.16854 0.17452 0.17751 0.18789 0.19142 0.20234 0.21614 0.23013 0.24648 0.26499 0.28324 0.28462 0.30538 0.31829 0.33661 0.33884 0.34044 0.34143 0.34272 0.34510 0.35659 0.39107 0.41325 0.42301 0.45098 0.46843 0.52279 0.52991 0.53307 0.54495 0.90455 RFO step: Lambda=-2.62417966D-07. 1 2 3 0.00174376 0.00000344 0.00000000 0.00000353 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.84724 2.67820 2.77611 1.87138 2.77813 1.87781 2.72283 1.87427 2.75478 1.87514 2.34217 2.93418 2.92770 2.09959 2.94059 2.08298 2.89017 2.08962 2.91113 2.09022 2.10140 2.08332 2.06056 1.91537 1.91854 1.90832 1.88441 1.94934 1.80382 1.94283 1.94445 1.87956 1.94471 1.95375 1.94761 1.81386 1.91558 1.93560 1.89476 1.95186 1.82302 1.87931 1.99689 1.88970 1.91956 1.98756 1.96578 1.84024 1.85020 1.88911 1.93082 1.94950 1.94660 1.84844 1.90931 1.90364 1.90473 2.09312 1.97952 2.20164 0.93398 3.10285 -1.13995 3.00879 -0.26720 1.26478 -2.92615 -0.83684 -0.94380 1.21091 -3.03377 -1.30258 0.80494 2.91219 -0.99679 1.14590 -3.06716 -2.66364 1.44690 -0.64658 1.61213 -0.56052 -2.65400 -0.52539 -2.69804 1.49167 -2.54221 1.67283 -0.47445 -0.44661 -2.51475 1.62115 1.65295 -0.41519 -2.56247 1.19848 -0.97252 -3.04447 -2.90851 1.20368 -0.86827 -0.79031 -2.96131 1.24993 1.08306 -1.08076 3.12027 -3.06038 1.05898 -1.02318 -0.92931 -3.09313 1.10789 -2.95842 0.03887 -0.77395 2.22334 1.27023 -2.01567 -0.00006 -0.00003 0.00010 0.00002 0.00013 0.00002 -0.00001 0.00002 -0.00010 -0.00003 0.00008 -0.00008 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00006 0.00000 0.00002 0.00003 -0.00006 -0.00002 0.00001 -0.00004 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00002 -0.00003 0.00002 0.00000 0.00004 0.00003 -0.00002 -0.00008 0.00001 0.00003 0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00005 0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00013 -0.00020 0.00004 0.00007 0.00004 0.00004 0.00007 0.00019 -0.00006 0.00020 0.00013 -0.00013 0.00006 0.00001 -0.00026 0.00004 0.00008 -0.00003 -0.00011 0.00008 0.00014 -0.00003 -0.00001 -0.00027 -0.00021 -0.00033 0.00034 0.00020 -0.00007 -0.00018 0.00009 0.00007 -0.00012 0.00000 0.00017 -0.00023 -0.00018 0.00006 0.00019 0.00026 0.00011 -0.00028 -0.00030 -0.00002 0.00023 0.00005 -0.00025 0.00039 0.00004 -0.00013 -0.00010 0.00045 0.00009 -0.00001 -0.00025 0.00001 -0.00031 0.00014 0.00021 -0.00035 -0.00097 -0.00111 -0.00092 0.00020 0.00020 -0.00437 -0.00421 -0.00447 0.00093 0.00082 0.00099 -0.00276 -0.00286 -0.00288 -0.00080 -0.00073 -0.00106 -0.00078 -0.00086 -0.00102 -0.00087 -0.00096 -0.00112 -0.00083 -0.00091 -0.00108 0.00098 0.00085 0.00077 0.00122 0.00109 0.00101 0.00129 0.00116 0.00108 0.00003 0.00029 0.00045 0.00001 0.00027 0.00044 0.00010 0.00036 0.00053 0.00084 0.00058 0.00110 0.00106 0.00081 0.00132 0.00100 0.00075 0.00126 0.00013 0.00018 0.00006 0.00011 -0.00012 -0.00007 -0.00011 -0.00033 0.00017 0.00003 0.00011 -0.00001 -0.00011 -0.00004 -0.00026 -0.00015 0.00015 -0.00009 0.00014 0.00001 0.00019 0.00000 -0.00014 0.00001 -0.00010 -0.00002 0.00000 0.00006 -0.00007 0.00004 0.00021 -0.00009 0.00007 -0.00010 -0.00013 -0.00001 0.00008 0.00014 0.00002 -0.00009 0.00025 0.00001 -0.00029 0.00011 0.00004 0.00027 -0.00007 0.00010 -0.00032 0.00006 -0.00003 0.00027 0.00005 -0.00021 -0.00020 -0.00010 0.00019 0.00003 0.00005 0.00009 -0.00008 -0.00017 0.00008 0.00008 0.00026 -0.00035 -0.00092 -0.00119 -0.00121 0.00124 0.00110 -0.00086 -0.00089 -0.00096 -0.00106 -0.00133 -0.00116 -0.00279 -0.00281 -0.00268 0.00029 0.00024 0.00042 -0.00036 -0.00040 -0.00033 -0.00019 -0.00023 -0.00016 -0.00035 -0.00039 -0.00032 0.00055 0.00066 0.00087 0.00039 0.00050 0.00071 0.00064 0.00075 0.00096 0.00054 0.00044 0.00037 0.00038 0.00029 0.00022 0.00037 0.00027 0.00020 -0.00054 -0.00057 -0.00052 -0.00044 -0.00047 -0.00042 -0.00061 -0.00064 -0.00059 -0.00109 -0.00120 -0.00086 -0.00097 -0.00099 -0.00110 0.00002 -0.00052 0.00021 0.00011 0.00015 0.00003 -0.00004 0.00015 -0.00031 0.00005 0.00028 -0.00021 0.00019 0.00002 -0.00007 0.00004 -0.00006 -0.00002 -0.00021 0.00006 0.00014 0.00004 -0.00008 -0.00023 0.00000 -0.00042 0.00041 0.00009 -0.00020 -0.00019 0.00017 0.00021 -0.00010 -0.00009 0.00042 -0.00022 -0.00048 0.00018 0.00023 0.00053 0.00004 -0.00018 -0.00061 0.00004 0.00020 0.00032 -0.00020 0.00018 -0.00015 -0.00023 0.00009 0.00049 0.00014 0.00008 -0.00034 -0.00016 -0.00022 0.00022 0.00047 -0.00070 -0.00189 -0.00230 -0.00213 0.00144 0.00129 -0.00524 -0.00510 -0.00543 -0.00013 -0.00051 -0.00017 -0.00555 -0.00567 -0.00556 -0.00052 -0.00050 -0.00064 -0.00114 -0.00126 -0.00135 -0.00106 -0.00118 -0.00127 -0.00118 -0.00131 -0.00140 0.00153 0.00151 0.00165 0.00161 0.00159 0.00173 0.00192 0.00191 0.00204 0.00057 0.00073 0.00083 0.00040 0.00056 0.00066 0.00047 0.00063 0.00073 0.00029 0.00001 0.00058 0.00062 0.00034 0.00091 0.00039 0.00011 0.00067 -0.00096 -0.00102 -0.00080 -0.00086 -0.00112 -0.00118 2.84725 2.67768 2.77633 1.87148 2.77828 1.87784 2.72279 1.87442 2.75446 1.87519 2.34245 2.93397 2.92790 2.09961 2.94052 2.08302 2.89011 2.08961 2.91091 2.09027 2.10155 2.08335 2.06048 1.91514 1.91854 1.90790 1.88482 1.94943 1.80363 1.94264 1.94463 1.87977 1.94461 1.95365 1.94803 1.81365 1.91510 1.93578 1.89499 1.95239 1.82306 1.87913 1.99628 1.88974 1.91975 1.98788 1.96558 1.84042 1.85005 1.88888 1.93090 1.94999 1.94675 1.84852 1.90898 1.90348 1.90450 2.09334 1.97999 2.20094 0.93209 3.10056 -1.14208 3.01023 -0.26590 1.25955 -2.93125 -0.84227 -0.94393 1.21039 -3.03394 -1.30813 0.79927 2.90664 -0.99730 1.14541 -3.06780 -2.66478 1.44564 -0.64794 1.61107 -0.56170 -2.65527 -0.52657 -2.69934 1.49027 -2.54069 1.67434 -0.47280 -0.44500 -2.51316 1.62288 1.65488 -0.41328 -2.56043 1.19904 -0.97179 -3.04364 -2.90811 1.20424 -0.86761 -0.78985 -2.96068 1.25065 1.08335 -1.08075 3.12084 -3.05977 1.05932 -1.02227 -0.92893 -3.09303 1.10857 -2.95938 0.03784 -0.77474 2.22248 1.26912 -2.01684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000031 0.007244 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.131383e-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 R21 R22 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 9 12 7 19 8 20 10 21 11 22 12 8 9 13 10 14 11 15 12 16 17 18 1.5067 1.4172 1.4691 0.9903 1.4701 0.9937 1.4409 0.9918 1.4578 0.9923 1.2394 1.5527 1.5493 1.1111 1.5561 1.1023 1.5294 1.1058 1.5405 1.1061 1.112 1.1024 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 7 8 10 11 2 2 2 8 8 9 3 3 3 7 7 10 1 1 1 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 1 1 6 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 19 20 21 22 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 6 10 10 118.0616 109.7424 109.9242 109.3389 107.9688 111.689 103.3515 111.3161 111.409 107.6909 111.4238 111.9414 111.5901 103.9267 109.7544 110.9015 108.562 111.8332 104.4514 107.6768 114.4134 108.2718 109.9824 113.8788 112.631 105.4381 106.0088 108.2382 110.6276 111.6979 111.5322 105.9081 109.3956 109.0704 109.1328 119.9269 113.4179 126.1447 -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|-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|-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 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 12 12 12 9 9 19 19 19 20 20 20 21 21 21 22 22 22 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 1 1 1 7 7 7 15 15 15 4 4 8 8 16 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 9 9 9 12 12 7 7 7 8 8 8 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 7 11 15 6 10 8 9 13 7 10 14 8 12 16 9 17 18 3 10 14 3 10 14 3 10 14 1 11 15 1 11 15 1 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 1 6 1 6 1 53.513 177.7804 -65.3143 172.3912 -15.3092 72.4668 -167.6559 -47.9473 -54.0758 69.3798 -173.8222 -74.6323 46.1194 166.8564 -57.1116 65.6555 -175.7354 -152.6152 82.9011 -37.0465 92.3684 -32.1153 -152.0629 -30.1023 -154.5861 85.4663 -145.6581 95.8462 -27.184 -25.5891 -144.0848 92.8849 94.7073 -23.7885 -146.8187 68.6676 -55.7213 -174.4351 -166.6452 68.9658 -49.748 -45.2817 -169.6707 71.6155 62.0546 -61.923 178.778 -175.3471 60.6752 -58.6237 -53.2458 -177.2235 63.4776 -169.5051 2.2268 -44.3439 127.3881 72.7789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667580 0.000000 3.316130 3.463608 0.000000 3.619554 4.576349 2.759400 0.000000 2.739301 4.331168 5.608330 6.178463 0.000000 2.267158 5.328812 3.618542 2.710585 4.790494 0.000000 2.454360 1.426709 2.413947 3.766203 3.762952 4.090531 0.000000 2.811325 2.401006 1.431855 2.405851 4.913885 3.521251 1.534581 0.000000 1.443650 2.415387 3.433136 4.077849 2.389045 3.551296 1.535498 2.543619 0.000000 2.413956 3.416281 2.398931 1.416463 4.827704 2.420500 2.527914 1.526047 2.673643 0.000000 2.391623 3.104062 4.545798 5.568790 1.415808 4.656948 2.537773 3.879312 1.525788 4.181036 0.000000 1.362134 4.111493 2.903818 2.403718 4.035412 1.225694 2.907307 2.485829 2.411499 1.514579 3.677281 0.000000 2.875817 2.042496 2.411044 4.447342 3.983551 4.535249 1.096918 2.171488 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1.968480 3.212635 2.615686 4.167685 2.566494 2.335866 2.839074 4.049036 3.627864 3.902581 4.852016 3.903359 0.000000 3.891548 5.256552 3.668888 0.972560 6.385926 2.600355 4.463005 3.243362 4.496132 1.944823 5.975652 2.592578 5.210532 3.523921 4.400067 2.228987 6.364134 6.639694 5.581156 3.902727 0.000000 3.618294 4.932854 6.344134 7.111272 0.972362 5.660045 4.464825 5.725682 3.229851 5.755656 1.939732 4.946684 4.522771 6.554450 3.482987 5.695334 2.262512 2.275433 5.773723 5.830848 7.343511 0.000000 1.2962480 0.7697355 0.5553912 -18.77019 -10.03833 -9.98919 -9.98466 -9.98078 -9.97866 -9.96341 -1.04827 -0.98647 -0.98078 -0.96731 -0.96144 -0.95212 -0.75276 -0.72946 -0.64911 -0.61067 -0.60134 -0.53216 -0.52183 -0.50170 -0.49134 -0.48265 -0.47371 -0.44013 -0.42454 -0.41349 -0.40116 -0.39244 -0.37923 -0.36924 -0.33292 -0.32644 -0.31133 -0.29887 -0.28628 -0.27067 -0.26253 -0.24790 -0.23538 -0.23111 -0.22744 -0.05880 -0.00564 0.02825 0.03487 0.04335 0.06926 0.07476 0.08625 0.11038 0.11123 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82428 -18.79031 -18.77481 -18.77338 -18.77203 -18.77019 -10.03833 -9.98919 -9.98466 -9.98078 -9.97866 -9.96341 -1.04827 -0.98647 -0.98078 -0.96731 -0.96144 -0.95212 -0.75276 -0.72946 -0.64911 -0.61067 -0.60134 -0.53216 -0.52183 -0.50170 -0.49134 -0.48265 -0.47371 -0.44013 -0.42454 -0.41349 -0.40116 -0.39244 -0.37923 -0.36924 -0.33292 -0.32644 -0.31133 -0.29887 -0.28628 -0.27067 -0.26253 -0.24790 -0.23538 -0.23111 -0.22744 -0.05880 -0.00564 0.02825 0.03487 0.04335 0.06926 0.07476 0.08625 0.11038 0.11123 0.11654 0.13866 0.14363 0.15167 0.15721 0.17917 0.18828 0.20782 0.22132 0.22814 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6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13230 0.85932 0.94891 0.87621 1.06548 1.15443 1.23604 0.17239 0.31704 0.41330 1.13227 0.85952 0.94093 0.90876 1.28347 0.97524 1.21091 0.48124 0.20121 0.43612 1.13230 0.85947 0.94670 0.89977 1.25896 1.19295 1.01046 0.44984 0.38723 0.25049 1.13230 0.85944 0.94626 0.90615 1.00459 1.18617 1.27326 0.27367 0.37436 0.43216 1.13229 0.85952 0.94445 0.90029 1.05479 1.11780 1.29455 0.25863 0.36143 0.48863 1.13252 0.85914 0.98010 0.83892 1.22807 1.10669 1.04887 0.37330 0.25198 0.35930 1.17436 0.81402 0.74346 0.56917 0.88714 0.80480 0.89483 0.06641 0.04696 0.14932 1.17439 0.81396 0.74478 0.55864 0.87617 0.93625 0.76562 0.06472 0.25252 0.04326 1.17436 0.81397 0.74868 0.52972 0.87049 0.76548 0.94625 0.00198 0.01133 0.16383 1.17428 0.81401 0.74183 0.56284 0.76111 0.90443 0.95329 0.03208 0.08616 0.18549 1.17431 0.81415 0.74613 0.61194 0.88193 0.80919 0.93923 0.14023 0.08756 0.19144 1.17450 0.81395 0.79950 0.22798 0.81257 0.90419 0.77519 0.11819 0.10071 0.15298 0.51902 0.24424 0.51669 0.18835 0.51395 0.22803 0.51714 0.24755 0.52048 0.28090 0.51839 0.25335 0.49428 0.14746 0.49816 0.15342 0.49321 0.14827 0.49814 0.14780 3.9381 -3.5231 0.6860 5.3284 -68.8568 -76.5261 -66.3822 -2.3763 -11.9343 3.1141 1.7316 -5.9378 4.2061 -2.3763 -11.9343 3.1141 78.7672 -43.8922 -1.3917 -3.0140 22.5749 0.6899 -8.9209 13.4679 4.5820 -1.8381 -1157.8996 -727.6322 -207.5807 10.9465 -88.0148 22.2477 6.7852 -1.4172 -0.5497 -393.3261 -267.1001 -184.8197 -2.8416 -31.9462 -17.9901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.646558 0.000000 3.100320 3.744900 0.000000 3.731926 4.392865 3.078670 0.000000 2.843605 4.434844 5.453154 6.389877 0.000000 2.301617 5.252918 3.550328 2.845427 4.911809 0.000000 2.531133 1.469057 2.505598 3.836092 3.869236 4.209546 0.000000 2.749892 2.500998 1.470123 2.512513 4.978997 3.514369 1.552703 0.000000 1.506693 2.368445 3.349375 4.202407 2.472397 3.644767 1.549274 2.562677 0.000000 2.473284 3.222832 2.503243 1.440858 5.006503 2.482271 2.542748 1.556091 2.763798 0.000000 2.399867 3.277459 4.323724 5.679421 1.457766 4.698115 2.588058 3.852603 1.529411 4.253765 0.000000 1.417244 4.016984 2.853263 2.481418 4.182141 1.239425 3.008902 2.473209 2.507535 1.540501 3.739994 0.000000 3.096901 2.139913 2.536606 4.647529 4.091137 4.862590 1.111056 2.166520 2.211826 3.450222 2.658378 3.755467 0.000000 3.830696 2.621902 2.038696 2.663018 5.930117 4.399311 2.201606 1.102266 3.474566 2.174494 4.739737 3.430208 2.687605 0.000000 2.122421 2.339143 4.140776 4.261987 2.685915 3.921803 2.167313 3.067586 1.105782 2.877564 2.172032 2.805245 3.047696 3.820200 0.000000 2.860589 2.853203 3.435129 2.036666 4.933117 3.169725 2.673165 2.173066 2.757098 1.106094 4.277494 2.190242 3.744598 2.565098 2.447412 0.000000 2.638687 3.831188 4.039268 5.932198 2.133447 4.819923 2.843891 3.950775 2.169161 4.576918 1.112015 3.973458 2.529707 4.860628 3.088769 4.842855 0.000000 3.374484 3.063727 4.920374 6.295026 2.054620 5.665284 2.818844 4.301258 2.157839 4.860702 1.102444 4.615674 2.780592 5.012294 2.517952 4.722872 1.804322 0.000000 4.461532 0.990290 3.911484 4.755287 5.301569 5.953451 2.030182 2.791443 3.249226 3.769963 4.048202 4.739589 2.349583 2.553291 3.326158 3.492370 4.445138 3.731199 0.000000 2.548044 4.076114 0.993695 3.523315 4.857598 3.145180 2.659923 2.035765 3.076509 2.772184 3.847735 2.557150 2.612767 2.882081 3.995699 3.718441 3.434092 4.599478 4.408560 0.000000 3.868347 5.038708 2.884138 0.991819 6.671434 2.612939 4.243113 2.819734 4.588573 2.001566 5.967576 2.575320 4.896695 3.068354 4.833348 2.866170 6.056485 6.685059 5.375340 3.241382 0.000000 2.426619 4.867225 5.281320 6.071922 0.992281 4.227479 4.097175 4.941877 2.622858 4.776379 2.000550 3.698946 4.387094 5.973525 2.904632 4.828745 2.423558 2.877410 5.761057 4.586571 6.253981 0.000000 1.2483428 0.7402979 0.5631460 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4064 LenP2D= 14355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.69D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -684.822407063098 -684.905200211930 -0.082793148831 -684.996171670910 -0.090971458980 -684.210469107098 0.785702563812 -685.029787800217 -0.819318693119 -685.109015010405 -0.079227210188 -685.112146819054 -0.003131808649 -685.112531345905 -0.000384526851 -685.112554791575 -0.000023445670 -685.112557102027 -0.000002310452 -685.112390612652 0.000166489375 -685.112390607563 0.000000005088 -685.112390697585 -0.000000090021 -685.112390779573 -0.000000081988 -685.112390787258 -0.000000007685 -685.112390787513 -0.000000000256 -685.112390787539 -0.000000000026 -685.112390787544 -0.000000000006 -685.112390788 18 6.831646898827e+02 -3.209590397595e+03 1.041362583581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54936367e+00 -1.38610838e+00 2.69911683e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014544644 0.017518754 -0.021896598 0.024825405 -0.003694179 0.024553397 -0.017457418 -0.018720493 -0.014238573 -0.019001509 -0.015706544 -0.004923952 0.001847697 0.026104368 0.019198482 -0.010655258 0.024195929 -0.007643103 -0.002452736 0.000853152 0.005517594 -0.003519094 0.010288268 -0.005465177 0.022164704 -0.015766208 0.007095706 -0.002019207 -0.001555348 0.011387442 -0.007826120 -0.007346360 -0.007390813 -0.004047438 -0.007234841 0.010610477 -0.003555951 0.004765896 -0.012329645 -0.000993088 -0.002776306 0.001503907 -0.000847461 -0.004375847 0.006908564 0.013949722 -0.003518331 0.009248906 -0.006663813 -0.007684369 -0.012339908 -0.003742841 -0.015014768 0.002711655 -0.003993741 -0.015348033 -0.002427411 0.003123260 0.013659163 -0.012803671 -0.008940058 0.014351608 0.005005290 0.015260303 0.007004488 -0.002282570 0.026104368 0.011852028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.146591713087 -685.146605607580 -0.000013894493 -685.146605506353 0.000000101227 -685.146605764484 -0.000000258132 -685.146605769404 -0.000000004919 -685.146605770900 -0.000000001496 -685.146605771201 -0.000000000301 -685.146605771209 -0.000000000008 -685.146605771215 -0.000000000006 -685.146605771 9 6.822248075086e+02 -3.186024762314e+03 1.029922348714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836212 -18.803874 -18.796226 -18.791802 -18.784860 -18.773077 -10.056467 -9.998366 -9.994932 -9.994342 -9.990752 -9.969943 -1.035335 -0.978840 -0.971812 -0.964864 -0.951728 -0.941277 -0.754436 -0.728933 -0.652045 -0.611161 -0.597730 -0.535859 -0.529375 -0.500230 -0.481765 -0.479131 -0.457096 -0.442408 -0.422532 -0.401877 -0.399663 -0.393325 -0.387933 -0.366706 -0.349276 -0.340579 -0.318894 -0.306305 -0.293906 -0.285187 -0.277791 -0.265906 -0.254641 -0.236965 -0.235944 -0.079420 -0.025021 0.020240 0.027308 0.037847 0.051424 0.066093 0.078158 0.085340 0.102416 0.106802 0.111333 0.125282 0.134631 0.139639 0.159299 0.175020 0.180349 0.200174 0.210303 0.216592 0.241086 0.259912 0.273195 0.294964 0.310273 0.325594 0.333095 0.347873 0.352979 0.358433 0.366309 0.384223 0.396395 0.402644 0.424564 0.446490 0.464265 0.471059 0.492837 0.540140 0.587181 0.611168 0.627789 0.638552 0.651743 0.676074 0.711155 0.733589 0.753576 0.763671 0.767731 0.793083 0.819042 0.844319 0.846801 0.857030 0.879803 0.899607 0.910157 0.930017 0.937255 0.948515 0.979117 1.022997 1.032347 1.062412 1.076999 1.089199 1.118615 1.131586 1.214081 1.240274 1.291201 1.390828 1.593930 1.635644 1.647917 1.717335 1.741163 1.766142 22.329064 22.437132 22.515860 22.556812 22.587262 22.618973 41.457248 41.471528 41.478729 41.497311 41.506631 41.527048 29.115723 29.118241 29.118108 29.116729 29.117571 29.118693 15.956362 15.958901 15.957475 15.957571 15.958270 15.958350 2.451559 2.487123 2.547177 2.632362 2.659013 2.610878 1.831053 1.775475 1.775378 1.655665 1.802896 1.620668 1.403940 1.633121 1.431896 1.862198 1.639208 1.536689 1.821484 1.593464 1.821867 1.559711 1.854060 1.645110 2.184187 2.187189 2.206228 2.314118 2.176169 2.331444 2.280463 2.407351 2.354195 2.279941 2.287134 2.296934 1.922783 2.150056 1.573476 1.840995 1.845013 1.863357 1.579843 1.552197 1.584634 1.939522 2.135914 1.984106 1.631645 1.682010 2.090321 1.772218 1.791707 1.832841 1.696790 2.017059 2.109532 2.475676 1.627962 1.547513 1.896122 1.964552 2.042345 2.273841 2.195301 1.653610 1.894929 2.134791 1.936294 1.645984 2.023352 2.028046 2.259599 1.848724 2.979319 2.030509 2.525271 2.484049 2.581091 2.459544 2.430899 2.481847 2.609695 2.523943 2.706779 2.745960 2.747582 2.777477 2.890454 2.969742 2.896255 3.065804 2.837229 2.849619 2.889402 2.858252 2.790981 2.968908 2.685227 2.782580 2.973222 2.665959 2.885697 2.949304 2.670417 2.841933 3.070650 2.952849 3.043897 3.337602 4.912058 5.037825 4.733794 5.009353 5.025157 5.229615 57.414687 57.404972 57.409562 57.391961 57.389337 57.376170 105.851840 105.849537 105.850596 105.845889 105.843269 105.842988 6.822248075086D+02 PT3362.800S Sat Sep 2 17:27:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C H H H H H H H H H H -0.175422 -0.429680 -0.388190 -0.388365 -0.412367 -0.178890 -0.150476 -0.230291 -0.026093 -0.215532 -0.396094 0.120248 0.236739 0.294953 0.258011 0.235315 0.198620 0.228255 0.358253 0.348425 0.358520 0.354062 0.00000 -18.77308 -10.05647 -9.99837 -9.99493 -9.99434 -9.99075 -9.96994 -1.03534 -0.97884 -0.97181 -0.96486 -0.95173 -0.94128 -0.75444 -0.72893 -0.65205 -0.61116 -0.59773 -0.53586 -0.52938 -0.50023 -0.48176 -0.47913 -0.45710 -0.44241 -0.42253 -0.40188 -0.39966 -0.39333 -0.38793 -0.36671 -0.34928 -0.34058 -0.31889 -0.30631 -0.29391 -0.28519 -0.27779 -0.26591 -0.25464 -0.23697 -0.23594 -0.07942 -0.02502 0.02024 0.02731 0.03785 0.05142 0.06609 0.07816 0.08534 0.10242 0.10680 0.11133 0.12528 0.13463 0.13964 0.15930 0.17502 0.18035 0.20017 0.21030 0.21659 0.24109 0.25991 0.27319 0.29496 0.31027 0.32559 0.33309 0.34787 0.35298 0.35843 0.36631 0.38422 0.39639 0.40264 0.42456 0.44649 0.46427 0.47106 0.49284 0.54014 0.58718 0.61117 0.62779 0.63855 0.65174 0.67607 0.71115 0.73359 0.75358 0.76367 0.76773 0.79308 0.81904 0.84432 0.84680 0.85703 0.87980 0.89961 0.91016 0.93002 0.93725 0.94852 0.97912 1.02300 1.03235 1.06241 1.07700 1.08920 1.11861 1.13159 1.21408 1.24027 1.29120 1.39083 1.59393 1.63564 1.64792 1.71734 1.74116 1.76614 22.32906 22.43713 22.51586 22.55681 22.58726 22.61897 41.45725 41.47153 41.47873 41.49731 41.50663 41.52705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13243 0.85925 0.95007 0.90264 1.06077 1.12644 1.21870 0.24123 0.33745 0.43432 1.13236 0.85945 0.94620 0.91995 1.30187 1.00156 1.13140 0.50905 0.23386 0.40218 1.13237 0.85943 0.94838 0.91011 1.22126 1.18240 1.02955 0.44520 0.38976 0.30365 1.13234 0.85943 0.94768 0.90733 0.97711 1.30140 1.16575 0.25955 0.48928 0.37534 1.13236 0.85948 0.94841 0.90479 1.16298 0.96214 1.31200 0.43227 0.20272 0.50863 1.13257 0.85910 0.98356 0.84589 1.22089 1.08962 1.05680 0.38486 0.23342 0.36132 1.17444 0.81406 0.73990 0.59895 0.88859 0.82221 0.83757 0.07565 0.10028 0.11014 1.17448 0.81399 0.74429 0.55817 0.89323 0.91665 0.72999 0.12217 0.21828 0.05293 1.17449 0.81391 0.75206 0.55433 0.85860 0.72778 0.95297 0.00223 0.03531 0.20095 1.17438 0.81404 0.74127 0.56039 0.75192 0.87479 0.95036 0.06140 0.04848 0.17743 1.17438 0.81417 0.74304 0.62220 0.85177 0.82283 0.92380 0.11083 0.12431 0.16261 1.17465 0.81394 0.80148 0.28472 0.78636 0.89189 0.75235 0.11196 0.07981 0.17008 0.51175 0.24417 0.51291 0.19672 0.50850 0.20651 0.50763 0.22136 0.51107 0.29468 0.51170 0.25012 0.48504 0.15651 0.48358 0.15789 0.47894 0.15868 0.48189 0.15782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C H H H H H H H H H H -0.263303 -0.437889 -0.422115 -0.415211 -0.425776 -0.168023 -0.161789 -0.224179 -0.072628 -0.154470 -0.349936 0.132776 0.244085 0.290367 0.284989 0.271017 0.194250 0.238183 0.358449 0.358529 0.362383 0.360291 0.00000 2.78961966e-01 -1.49973516e+00 -5.76712085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7091 -3.8119 -1.4659 4.1452 -86.0328 -68.8531 -72.5393 -0.8981 -1.3242 -1.0368 -10.2244 6.9553 3.2691 -0.8981 -1.3242 -1.0368 -70.2194 -46.9433 -20.1034 6.8539 -3.9685 -23.0448 4.4302 10.7913 -2.1027 8.8372 -1659.2313 -663.5043 -290.5236 -73.5846 69.8464 70.1037 -10.8228 49.0667 1.9213 -364.3057 -329.7900 -188.5452 -8.5417 2.6593 0.6784 0 -685.1466058 5.346E-9 5.34E-5 -7.6015932,5.1711142,2.4304791,-0.6676979,-0.9845101,-0.7708445 C01 [X(C6H10O6)] 0.278962 -1.4997352 -0.5767121 @ 0.000037307 -0.000002031 0.000061300 0.000036272 -0.000023405 0.000106965 -0.000058154 0.000017144 -0.000104699 -0.000001445 -0.000041471 0.000056262 -0.000102742 -0.000059734 -0.000046326 -0.000078305 0.000041271 -0.000029823 -0.000066766 0.000040597 -0.000137018 0.000113387 -0.000023535 0.000150118 -0.000058282 0.000112034 -0.000024231 0.000011571 -0.000005256 -0.000058561 0.000048088 0.000101750 0.000049905 0.000047449 -0.000122076 0.000026288 0.000023841 -0.000023027 0.000016008 0.000002686 0.000001889 -0.000044681 -0.000009016 -0.000004661 0.000005366 -0.000007122 0.000008931 0.000004149 -0.000017118 -0.000007767 -0.000008045 0.000001926 -0.000026450 0.000011936 -0.000006730 -0.000017402 -0.000013528 0.000033717 -0.000011613 -0.000026372 0.000015166 0.000042051 -0.000016025 0.000034271 0.000002763 0.000021015 168.06059999999997 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000151504 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16228.inp" -scrdir="/scratch/" chk=000151504-Freq.chk nprocshared=8 mem=21GB #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 000151504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 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 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 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 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| 0.000263 0.000085 0.058898 0.015387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.573865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.7309855310 140 328 140 47 47 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.646558 0.000000 3.100320 3.744900 0.000000 3.731926 4.392865 3.078671 0.000000 2.843605 4.434843 5.453154 6.389877 0.000000 2.301617 5.252918 3.550328 2.845427 4.911809 0.000000 2.531134 1.469057 2.505597 3.836092 3.869236 4.209546 0.000000 2.749893 2.500998 1.470123 2.512513 4.978997 3.514369 1.552702 0.000000 1.506693 2.368445 3.349375 4.202408 2.472397 3.644767 1.549274 2.562677 0.000000 2.473285 3.222831 2.503242 1.440859 5.006503 2.482272 2.542748 1.556090 2.763798 0.000000 2.399867 3.277459 4.323724 5.679422 1.457766 4.698115 2.588059 3.852604 1.529411 4.253766 0.000000 1.417245 4.016984 2.853263 2.481417 4.182142 1.239425 3.008902 2.473208 2.507535 1.540501 3.739994 0.000000 3.096901 2.139913 2.536605 4.647530 4.091137 4.862590 1.111056 2.166520 2.211825 3.450222 2.658378 3.755467 0.000000 3.830696 2.621902 2.038695 2.663019 5.930117 4.399310 2.201605 1.102265 3.474566 2.174494 4.739737 3.430207 2.687605 0.000000 2.122421 2.339143 4.140775 4.261987 2.685915 3.921802 2.167313 3.067586 1.105782 2.877564 2.172032 2.805245 3.047696 3.820200 0.000000 2.860590 2.853203 3.435129 2.036666 4.933118 3.169725 2.673165 2.173066 2.757099 1.106095 4.277495 2.190241 3.744598 2.565099 2.447412 0.000000 2.638686 3.831188 4.039267 5.932198 2.133446 4.819922 2.843891 3.950775 2.169161 4.576917 1.112015 3.973458 2.529707 4.860628 3.088768 4.842855 0.000000 3.374484 3.063727 4.920374 6.295026 2.054619 5.665284 2.818845 4.301259 2.157839 4.860702 1.102443 4.615675 2.780592 5.012294 2.517953 4.722872 1.804322 0.000000 4.461532 0.990290 3.911482 4.755287 5.301569 5.953450 2.030181 2.791443 3.249226 3.769962 4.048202 4.739589 2.349583 2.553290 3.326159 3.492370 4.445138 3.731200 0.000000 2.548044 4.076114 0.993695 3.523315 4.857597 3.145179 2.659922 2.035765 3.076508 2.772184 3.847735 2.557149 2.612766 2.882080 3.995698 3.718441 3.434092 4.599477 4.408559 0.000000 3.868348 5.038709 2.884138 0.991819 6.671435 2.612939 4.243112 2.819734 4.588573 2.001566 5.967576 2.575320 4.896695 3.068354 4.833348 2.866170 6.056485 6.685060 5.375339 3.241382 0.000000 2.426618 4.867225 5.281320 6.071922 0.992281 4.227479 4.097175 4.941877 2.622858 4.776379 2.000549 3.698946 4.387094 5.973524 2.904632 4.828745 2.423557 2.877410 5.761056 4.586570 6.253982 0.000000 C6H10O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:11,9,7,8,10,12,5,2,3,4,6,1/CRV:6.3,11.1/rA:22OOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s1s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2483429 0.7402978 0.5631459 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= 4278 NPrTT= 22018 LenC2= 4064 LenP2D= 14355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.69D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -684.873193962520 -684.942828743907 -0.069634781387 -685.020716414773 -0.077887670866 -684.304364316450 0.716352098323 -685.079187387794 -0.774823071344 -685.140375644603 -0.061188256809 -685.145977327759 -0.005601683155 -685.146567981611 -0.000590653852 -685.146588175829 -0.000020194218 -685.146590830188 -0.000002654359 -685.146570443598 0.000020386590 -685.146570553668 -0.000000110070 -685.146570564412 -0.000000010744 -685.146570601368 -0.000000036957 -685.146570602755 -0.000000001386 -685.146570603048 -0.000000000293 -685.146570603088 -0.000000000040 -685.146570603090 -0.000000000002 -685.146570603 18 6.822249231204e+02 -3.186024818984e+03 1.029922339730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 2818572288 MDV= 2769779318 LenX= 2769779318 LenY= 2769759277 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 9.65D+01 4.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 4.68D+01 2.02D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 1.01D-01 3.12D-02. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 5.09D-05 7.13D-04. 46 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 7.15D-09 7.68D-06. 4 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 4.53D-13 8.23D-08. 2 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 2.09D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.005 6.209 88.281 -0.419 -2.622 65.384 146.596 19.163 151.758 -4.402 -9.718 113.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT554.900S Sat Sep 2 17:29:08 2017 -18.83620 -18.80387 -18.79623 -18.79180 -18.78486 -18.77309 -10.05647 -9.99836 -9.99493 -9.99433 -9.99075 -9.96994 -1.03533 -0.97884 -0.97181 -0.96486 -0.95173 -0.94128 -0.75444 -0.72893 -0.65204 -0.61116 -0.59773 -0.53586 -0.52937 -0.50023 -0.48176 -0.47913 -0.45710 -0.44240 -0.42253 -0.40188 -0.39966 -0.39332 -0.38793 -0.36670 -0.34927 -0.34058 -0.31889 -0.30630 -0.29391 -0.28519 -0.27779 -0.26591 -0.25464 -0.23697 -0.23595 -0.07942 -0.02502 0.02024 0.02730 0.03785 0.05143 0.06609 0.07816 0.08534 0.10242 0.10680 0.11133 0.12528 0.13463 0.13964 0.15930 0.17502 0.18035 0.20017 0.21030 0.21659 0.24109 0.25991 0.27316 0.29496 0.31028 0.32559 0.33309 0.34788 0.35298 0.35847 0.36632 0.38423 0.39639 0.40267 0.42456 0.44650 0.46428 0.47106 0.49284 0.54014 0.58719 0.61117 0.62780 0.63855 0.65174 0.67607 0.71116 0.73359 0.75359 0.76368 0.76772 0.79309 0.81903 0.84432 0.84681 0.85704 0.87980 0.89962 0.91016 0.93002 0.93727 0.94851 0.97913 1.02300 1.03234 1.06242 1.07700 1.08921 1.11862 1.13160 1.21410 1.24027 1.29118 1.39082 1.59393 1.63564 1.64792 1.71732 1.74117 1.76614 22.32906 22.43713 22.51587 22.55681 22.58727 22.61898 41.45725 41.47153 41.47872 41.49731 41.50663 41.52705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C H H H H H H H H H H -0.263379 -0.437882 -0.422098 -0.415204 -0.425808 -0.168004 -0.161954 -0.224231 -0.072120 -0.154407 -0.350052 0.132715 0.244096 0.290374 0.284899 0.271004 0.194258 0.238164 0.358441 0.358514 0.362377 0.360297 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.263379 -0.079441 -0.063584 -0.052827 -0.065511 -0.168004 0.082143 0.066143 0.212779 0.116597 0.082370 0.132715 0.00000 3.79357645e-01 1.45569234e+00 6.30135389e-01 9.30051899e+01 6.20948879e+00 8.82805812e+01 -4.19017193e-01 -2.62206996e+00 6.53842309e+01 -10.3711 -7.1405 -0.0003 0.0006 0.0009 7.8564 39.7315 89.9933 103.6001 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 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