Gaussian 09 GINC-KIMIK2156 CBGUSER 000161706 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.06849999999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,2,3,1/CRV:2.3,8.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s7;s8;s4s9;s6;s7;s8;s9;s10;s10;s10;s5;s5;s1;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27863.inp" -scrdir="/scratch/" chk=000161706.chk nprocshared=12 mem=21GB #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 000161706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 1 1 1 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 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 R23 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 7 21 8 23 9 24 11 6 19 20 7 8 12 9 13 10 14 11 15 16 17 18 22 1.4287 0.972 1.4281 0.9724 1.4147 0.9725 1.2269 1.4649 1.0194 1.0189 1.5549 1.5512 1.0971 1.5406 1.0975 1.5255 1.0954 1.5162 1.0948 1.095 1.0932 1.0957 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 7 8 9 6 6 19 5 5 5 7 7 8 1 1 1 6 6 9 2 2 2 6 6 10 3 3 3 7 7 11 8 8 8 16 16 17 4 4 9 1 2 3 5 5 5 6 6 6 6 6 6 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 21 23 24 19 20 20 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 16 17 18 17 18 18 9 22 22 107.6002 107.6585 107.638 109.5758 109.8674 106.0888 110.2822 109.8516 104.7617 114.6827 108.8537 107.9044 109.2108 108.1425 105.6028 115.7311 109.9166 107.7461 109.271 108.8796 105.934 115.1072 108.6887 108.5664 110.4056 109.7667 107.1687 112.17 109.8422 107.3173 111.3504 111.809 110.2313 108.8859 106.3156 108.0428 124.1242 120.0891 115.7493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 23 23 23 24 24 24 19 19 19 20 20 20 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 1 1 1 6 6 6 13 13 13 2 2 2 6 6 6 14 14 14 3 3 7 7 15 15 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 6 6 6 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 10 10 10 11 11 11 11 11 11 6 9 13 6 10 14 7 11 15 7 8 12 7 8 12 1 9 13 1 9 13 1 9 13 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 16 17 18 16 17 18 16 17 18 4 22 4 22 4 22 66.7066 -166.5681 -51.4477 176.5384 -56.9759 59.6131 172.396 -63.4432 52.7934 -179.541 -52.1862 63.4809 64.2759 -168.3694 -52.7023 -55.2942 -177.5681 60.1225 -179.9244 57.8016 -64.5078 59.1142 -63.1598 174.5308 59.2433 -63.6028 174.4117 -175.8996 61.2542 -60.7313 -54.4179 -177.2641 60.7504 58.2538 -64.5135 176.2277 -178.9066 58.3261 -60.9327 -55.4521 -178.2194 62.5217 -61.0294 176.9146 56.7149 62.0255 -60.0304 179.7698 -175.923 62.021 -58.1787 -3.2093 174.5601 119.9184 -62.3122 -119.3522 58.4173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 21591 LenC2= 4076 LenP2D= 14305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.02D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00347 0.00353 0.00443 0.00531 0.00653 0.00936 0.01257 0.02997 0.03281 0.03634 0.04183 0.04647 0.05139 0.05225 0.05440 0.05543 0.05596 0.05634 0.06174 0.06211 0.06808 0.07736 0.07984 0.08387 0.14825 0.15548 0.15964 0.15983 0.16087 0.16210 0.16358 0.16648 0.16916 0.17231 0.18181 0.18687 0.19651 0.21298 0.21719 0.24175 0.24272 0.26089 0.29165 0.29882 0.30569 0.32032 0.33245 0.34032 0.34092 0.34195 0.34261 0.34267 0.34439 0.34936 0.36870 0.40764 0.41771 0.44041 0.44502 0.45545 0.48427 0.50261 0.52786 0.55366 0.89757 RFO step: Lambda=-2.82660508D-07. 1 2 3 0.00151981 0.00000256 0.00000000 0.00000266 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A39 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 2.75161 1.93574 2.80481 1.87121 2.73714 1.88255 2.36642 2.81446 1.94426 1.94183 2.95925 2.92508 2.09867 2.97731 2.09169 2.90792 2.09973 2.88905 2.09156 2.08528 2.08430 2.09204 2.12536 1.78255 1.90444 1.85324 1.92732 1.98760 1.92628 1.87973 1.90560 1.96375 1.94003 1.92113 1.85445 1.89476 1.88799 1.88232 2.01321 1.93405 1.84700 1.81562 1.93452 1.90694 2.01948 1.87216 1.91057 1.89425 1.96693 1.85962 1.94636 1.90024 1.89353 1.93886 1.94304 1.92095 1.87762 1.89389 1.88775 2.17398 2.11024 1.99883 -0.34241 1.85395 -2.43900 -3.06115 -0.87956 1.22728 -0.88170 1.28292 -2.92549 -2.63542 -0.52695 1.52744 1.46915 -2.70556 -0.65117 0.52774 -1.59359 2.59185 -1.55898 2.60287 0.50512 2.67440 0.55307 -1.54468 1.04555 -1.08061 3.06492 3.11678 0.99062 -1.14703 -1.07646 3.08057 0.94291 0.86751 -1.30933 2.88510 2.99249 0.81565 -1.27310 -1.14597 2.96038 0.87163 -0.97550 -3.06769 1.12249 1.08583 -1.00635 -3.09936 -3.08019 1.11080 -0.98220 -0.42199 2.73659 1.71360 -1.41101 -2.47688 0.68170 -0.00010 0.00007 0.00009 0.00000 -0.00001 -0.00012 -0.00007 -0.00001 0.00001 0.00001 0.00007 -0.00013 -0.00001 -0.00007 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00002 0.00001 -0.00002 0.00005 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00006 0.00002 0.00001 0.00000 -0.00006 0.00004 0.00007 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00008 0.00009 -0.00001 -0.00005 0.00006 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00006 0.00000 0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00008 0.00002 -0.00004 -0.00001 -0.00003 0.00006 -0.00002 0.00004 -0.00001 -0.00001 -0.00012 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00007 -0.00003 0.00000 -0.00001 0.00001 0.00008 -0.00010 0.00001 -0.00016 0.00003 0.00004 0.00004 -0.00003 -0.00013 0.00011 0.00009 -0.00001 -0.00002 -0.00001 -0.00039 -0.00015 0.00022 0.00006 0.00023 -0.00009 -0.00001 0.00002 0.00001 0.00003 0.00003 -0.00031 0.00015 -0.00002 0.00012 0.00011 -0.00005 -0.00005 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00033 -0.00006 -0.00027 -0.00011 -0.00009 -0.00009 0.00010 0.00005 0.00010 0.00552 0.00555 0.00556 -0.00075 -0.00074 -0.00079 -0.00085 -0.00084 -0.00088 0.00024 0.00059 0.00008 0.00036 0.00072 0.00021 0.00034 0.00070 0.00019 -0.00012 -0.00005 -0.00012 -0.00019 -0.00011 -0.00018 -0.00017 -0.00009 -0.00016 -0.00271 -0.00276 -0.00284 -0.00287 -0.00291 -0.00300 -0.00247 -0.00252 -0.00260 -0.00008 -0.00008 -0.00010 -0.00020 -0.00019 -0.00022 -0.00013 -0.00012 -0.00014 -0.00144 -0.00159 -0.00165 -0.00180 -0.00147 -0.00162 -0.00004 0.00007 0.00010 0.00002 -0.00005 -0.00016 -0.00011 -0.00013 0.00000 0.00001 0.00016 -0.00019 -0.00002 -0.00010 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00001 0.00005 -0.00004 0.00005 -0.00007 0.00000 -0.00023 0.00019 0.00001 -0.00008 0.00006 -0.00007 0.00013 -0.00024 0.00014 -0.00002 -0.00016 -0.00008 0.00023 0.00026 -0.00014 -0.00009 0.00006 0.00012 0.00011 -0.00006 -0.00016 -0.00007 -0.00024 0.00017 0.00013 -0.00010 0.00029 -0.00023 0.00014 -0.00001 -0.00003 -0.00006 -0.00002 -0.00002 0.00011 0.00003 -0.00015 0.00065 0.00082 0.00078 -0.00033 -0.00029 -0.00022 0.00008 -0.00011 -0.00021 0.00076 0.00046 0.00046 0.00071 0.00041 0.00042 -0.00084 -0.00078 -0.00074 -0.00064 -0.00059 -0.00055 -0.00055 -0.00050 -0.00046 -0.00007 -0.00023 0.00002 -0.00019 -0.00035 -0.00010 -0.00017 -0.00033 -0.00008 0.00126 0.00128 0.00144 0.00117 0.00119 0.00135 0.00109 0.00111 0.00127 0.00012 0.00012 0.00017 0.00025 0.00025 0.00030 -0.00005 -0.00005 0.00000 0.00269 0.00274 0.00243 0.00248 0.00258 0.00263 0.00004 0.00009 0.00006 0.00001 -0.00008 -0.00010 -0.00013 -0.00009 -0.00001 0.00000 0.00004 -0.00021 -0.00002 -0.00008 -0.00002 -0.00003 0.00000 0.00013 0.00001 -0.00001 0.00004 -0.00003 0.00014 -0.00016 0.00001 -0.00039 0.00021 0.00005 -0.00005 0.00003 -0.00021 0.00024 -0.00015 0.00012 -0.00004 -0.00017 -0.00047 0.00007 0.00048 -0.00008 0.00014 -0.00002 0.00011 0.00013 -0.00005 -0.00012 -0.00004 -0.00055 0.00032 0.00011 0.00002 0.00040 -0.00028 0.00009 -0.00001 -0.00004 -0.00004 0.00000 0.00001 0.00044 -0.00002 -0.00041 0.00054 0.00072 0.00069 -0.00022 -0.00024 -0.00013 0.00560 0.00544 0.00535 0.00000 -0.00028 -0.00033 -0.00014 -0.00042 -0.00047 -0.00060 -0.00019 -0.00066 -0.00028 0.00013 -0.00034 -0.00021 0.00020 -0.00027 -0.00019 -0.00028 -0.00010 -0.00037 -0.00046 -0.00029 -0.00033 -0.00042 -0.00025 -0.00145 -0.00148 -0.00140 -0.00170 -0.00173 -0.00165 -0.00138 -0.00141 -0.00133 0.00004 0.00004 0.00007 0.00005 0.00006 0.00008 -0.00017 -0.00017 -0.00014 0.00125 0.00115 0.00078 0.00068 0.00111 0.00101 2.75165 1.93583 2.80487 1.87121 2.73707 1.88245 2.36628 2.81437 1.94425 1.94183 2.95929 2.92488 2.09866 2.97722 2.09167 2.90790 2.09973 2.88918 2.09157 2.08528 2.08434 2.09201 2.12549 1.78239 1.90445 1.85285 1.92754 1.98764 1.92624 1.87976 1.90539 1.96399 1.93988 1.92126 1.85440 1.89459 1.88752 1.88239 2.01369 1.93397 1.84714 1.81559 1.93463 1.90707 2.01943 1.87204 1.91053 1.89370 1.96725 1.85973 1.94638 1.90064 1.89324 1.93895 1.94302 1.92091 1.87758 1.89389 1.88776 2.17442 2.11022 1.99842 -0.34187 1.85468 -2.43831 -3.06137 -0.87980 1.22715 -0.87610 1.28837 -2.92015 -2.63542 -0.52724 1.52712 1.46902 -2.70598 -0.65163 0.52714 -1.59378 2.59119 -1.55926 2.60300 0.50479 2.67419 0.55327 -1.54495 1.04536 -1.08089 3.06482 3.11641 0.99016 -1.14732 -1.07679 3.08014 0.94267 0.86606 -1.31081 2.88370 2.99079 0.81392 -1.27475 -1.14735 2.95897 0.87030 -0.97547 -3.06765 1.12256 1.08589 -1.00630 -3.09927 -3.08037 1.11063 -0.98234 -0.42074 2.73774 1.71438 -1.41033 -2.47577 0.68271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000035 0.009735 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.773935e-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 R23 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 7 21 8 23 9 24 11 6 19 20 7 8 12 9 13 10 14 11 15 16 17 18 22 1.4561 1.0243 1.4842 0.9902 1.4484 0.9962 1.2523 1.4894 1.0289 1.0276 1.566 1.5479 1.1106 1.5755 1.1069 1.5388 1.1111 1.5288 1.1068 1.1035 1.103 1.1071 1.1247 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 A37 A38 A39 7 8 9 6 6 19 5 5 5 7 7 8 1 1 1 6 6 9 2 2 2 6 6 10 3 3 3 7 7 11 8 8 8 16 16 17 4 4 9 1 2 3 5 5 5 6 6 6 6 6 6 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 21 23 24 19 20 20 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 16 17 18 17 18 18 9 22 22 102.1329 109.1166 106.1828 110.4274 113.881 110.368 107.7003 109.1827 112.5145 111.1557 110.0727 106.2519 108.562 108.1739 107.849 115.3483 110.8127 105.8254 104.0272 110.8397 109.2594 115.7076 107.2669 109.4675 108.5323 112.697 106.5481 111.5184 108.8756 108.4911 111.0885 111.3278 110.0622 107.5799 108.5121 108.1603 124.56 120.9081 114.5247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 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 21 21 21 23 23 23 24 24 24 19 19 19 20 20 20 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 1 1 1 6 6 6 13 13 13 2 2 2 6 6 6 14 14 14 3 3 7 7 15 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 6 6 6 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 10 10 10 11 11 11 11 11 6 9 13 6 10 14 7 11 15 7 8 12 7 8 12 1 9 13 1 9 13 1 9 13 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 16 17 18 16 17 18 16 17 18 4 22 4 22 4 -19.6189 106.2237 -139.7443 -175.3907 -50.3953 70.318 -50.5179 73.5061 -167.6185 -150.9986 -30.1922 87.516 84.1764 -155.0172 -37.309 30.2374 -91.3062 148.5019 -89.323 149.1334 28.9415 153.2319 31.6883 -88.5036 59.9053 -61.9144 175.607 178.5782 56.7584 -65.7202 -61.6767 176.5035 54.0249 49.7045 -75.0193 165.3043 171.4572 46.7333 -72.943 -65.6591 169.6171 49.9407 -55.8922 -175.7657 64.314 62.2136 -57.6599 -177.5802 -176.4821 63.6444 -56.2759 -24.1782 156.7951 98.1818 -80.8449 -141.9147 -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 = 0.0|-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 = 0.0001|-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 0 0 150.06849999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,2,3,1/CRV:2.3,8.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s7;s8;s4s9;s6;s7;s8;s9;s10;s10;s10;s5;s5;s1;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862369 0.000000 2.801956 5.807343 0.000000 3.538755 5.886704 2.702189 0.000000 2.830682 2.857739 4.905130 5.452976 0.000000 2.433335 2.430676 3.843452 4.231331 1.464938 0.000000 1.428735 3.840878 2.427849 3.503272 2.478530 1.554938 0.000000 3.841127 1.428148 4.464990 4.953035 2.468946 1.551218 2.615074 0.000000 2.405273 4.455994 1.414694 2.427164 3.884101 2.621287 1.540560 3.173928 0.000000 4.480074 2.403510 4.816330 5.979151 3.063129 2.596495 3.183940 1.525543 3.806741 0.000000 2.952206 4.700205 2.398130 1.226865 4.425769 3.104815 2.536738 3.728191 1.516199 4.777957 0.000000 2.668820 2.615027 4.173732 3.831261 2.041759 1.097130 2.173501 2.157867 2.889727 3.508509 2.797687 0.000000 2.022198 4.208403 2.624446 4.380372 2.734477 2.187467 1.097499 2.904866 2.146747 2.909105 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31.49933 41.49303 41.50495 41.52894 41.55303 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 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 -18.77488 -18.77250 -18.76564 -18.76496 -13.98432 -9.98862 -9.97025 -9.96807 -9.96645 -9.94269 -9.89390 -0.98834 -0.96419 -0.96145 -0.94823 -0.82775 -0.72681 -0.69338 -0.63419 -0.59889 -0.55269 -0.51606 -0.50184 -0.47994 -0.46361 -0.45318 -0.44887 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3.811276 2.455784 3.402650 2.467514 1.565968 0.000000 3.261979 1.484239 4.996841 5.466600 2.475703 1.547886 2.568622 0.000000 2.456324 4.999142 1.448434 2.465254 3.374373 2.654629 1.575522 3.933802 0.000000 3.153613 2.489167 5.402739 6.087701 3.062745 2.613487 3.093013 1.538807 4.658193 0.000000 3.103217 5.271841 2.478738 1.252253 3.166193 3.023932 2.566433 4.547531 1.528822 5.377488 0.000000 3.372795 2.583598 4.132025 4.028867 2.172151 1.110570 2.208934 2.142778 2.731445 3.520202 2.926398 0.000000 2.081675 4.041682 2.698064 4.356113 3.377150 2.215668 1.106875 2.622986 2.158377 3.003016 3.475778 2.753137 0.000000 3.792424 2.127328 5.030497 5.925058 3.418163 2.156752 2.819907 1.111130 4.020470 2.177660 4.875742 2.392284 2.489382 0.000000 3.393380 5.120409 2.058203 3.252476 4.013428 3.001834 2.198996 4.116392 1.106808 5.059550 2.153057 2.724854 2.406768 3.934096 0.000000 3.199338 2.730052 5.759871 6.023125 2.783768 2.909353 3.496513 2.192614 5.022798 1.103485 5.490538 3.897064 3.693637 3.103066 5.592247 0.000000 2.620013 3.451565 4.775203 5.872368 3.447148 2.878726 2.753067 2.195233 4.296980 1.102964 5.223568 3.848736 2.458604 2.556318 4.761753 1.780289 0.000000 4.210717 2.782251 6.353352 7.175025 4.063608 3.554247 4.084101 2.182266 5.630116 1.107061 6.416668 4.317619 3.808045 2.491621 5.915479 1.794159 1.789765 0.000000 3.416724 2.290967 5.483070 4.653159 1.028856 2.084787 3.327873 2.487146 4.351998 2.988299 4.137702 2.658210 4.093270 3.538000 4.900164 2.530542 3.655734 3.824472 0.000000 3.069394 3.535539 4.488132 3.069634 1.027573 2.124432 2.914677 3.367127 3.347782 4.082702 2.676984 2.415301 3.949796 4.205679 3.996534 3.789672 4.406814 5.082686 1.688307 0.000000 1.024349 4.046302 3.518673 3.400896 1.822506 2.261486 1.948452 3.124364 2.959573 3.041809 3.162346 3.234193 2.786797 3.907622 3.902259 2.783144 2.831104 4.139535 2.592821 2.324790 0.000000 3.840493 4.925989 3.445534 2.068803 3.141454 2.980773 3.056351 4.476270 2.242691 5.552927 1.124691 2.521586 3.936352 4.783309 2.446993 5.680831 5.602322 6.530819 3.963159 2.520901 3.729880 0.000000 5.133653 0.990201 7.001992 7.113703 3.661755 3.271089 4.569235 2.036195 5.848893 2.603580 6.223691 3.510719 4.637178 2.458717 5.939657 2.884248 3.647816 2.484419 3.066355 4.465102 4.761619 5.905511 0.000000 2.231814 6.272130 0.996202 2.804306 4.295913 3.953061 2.507628 5.037360 1.973494 5.200379 2.739014 4.431438 2.876466 5.241665 2.861969 5.408670 4.513426 6.191583 5.285145 4.345478 3.007295 3.809782 7.032677 0.000000 1.9635903 0.6290758 0.5662053 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 21591 LenC2= 4071 LenP2D= 14315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.69D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -590.997985948067 -591.094562656959 -0.096576708892 -591.224911326755 -0.130348669796 -590.705411407087 0.519499919668 -591.234629446883 -0.529218039796 -591.289420987781 -0.054791540898 -591.289825125730 -0.000404137948 -591.289940235101 -0.000115109371 -591.289944140702 -0.000003905601 -591.290218779294 -0.000274638592 -591.290219344024 -0.000000564730 -591.290219136144 0.000000207880 -591.290219455895 -0.000000319751 -591.290219466331 -0.000000010436 -591.290219466829 -0.000000000498 -591.290219466884 -0.000000000055 -591.290219466884 0.000000000000 -591.290219467 17 5.893211301242e+02 -2.755706011045e+03 8.904478508424e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760728. IVT= 76534 IEndB= 76534 NGot= 2818572288 MDV= 2775097169 LenX= 2775097169 LenY= 2775078232 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70870359e+00 1.02777626e+00 -6.04768476e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021824872 -0.001218486 0.020113974 -0.012225175 -0.011308149 0.031391290 0.004522490 -0.026498229 -0.017666012 0.034715652 0.001983471 0.006489168 -0.005354044 -0.012370201 -0.007388070 -0.004107320 0.013952192 0.001794575 -0.012581913 0.006270047 -0.012878866 0.015823578 -0.005708979 -0.016009128 -0.003378784 0.000669881 0.010226785 -0.000173856 -0.004408725 -0.003718857 -0.024269790 0.002896957 0.003847369 0.011447224 0.014515130 0.005834110 -0.007553549 0.004742700 -0.010346257 0.013925623 0.005360162 -0.003612371 -0.016289995 0.010043833 0.000197538 -0.000224208 -0.006518880 0.001772469 0.004087435 -0.001860234 -0.006404976 -0.001625768 0.007894154 -0.003316976 -0.011880424 0.004238218 -0.001864949 0.004617135 -0.008818095 0.003586035 -0.005199536 -0.015857943 -0.002483734 -0.009961454 0.003533234 0.005758543 -0.010912923 0.010700365 -0.002180139 0.014774729 0.007767577 -0.003141520 0.034715652 0.011257644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -591.328432194915 -591.328534795370 -0.000102600455 -591.328535523180 -0.000000727810 -591.328535848336 -0.000000325156 -591.328647560412 -0.000111712076 -591.328647433037 0.000000127375 -591.328647770121 -0.000000337084 -591.328647850735 -0.000000080614 -591.328647866208 -0.000000015473 -591.328647866502 -0.000000000294 -591.328647866509 -0.000000000007 -591.328647866518 -0.000000000009 -591.328647867 12 5.886324390156e+02 -2.759107360211e+03 8.926003968580e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760728. IVT= 76534 IEndB= 76534 NGot= 2818572288 MDV= 2775097169 LenX= 2775097169 LenY= 2775078232 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 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 -18.781916 -18.778455 -18.755473 -18.754163 -14.010321 -9.994852 -9.976900 -9.967364 -9.964626 -9.959286 -9.901916 -0.972415 -0.949816 -0.941600 -0.917955 -0.830438 -0.719257 -0.694155 -0.640539 -0.590192 -0.548448 -0.518089 -0.490441 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13234 0.85947 0.94176 0.92223 1.26862 0.96964 1.20092 0.49812 0.23902 0.42558 1.13235 0.85948 0.94298 0.92190 0.97896 1.34341 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C H H H H H H H H H H H H H -0.457698 -0.465325 -0.427702 -0.158050 -0.691615 -0.133730 -0.129077 -0.120847 -0.130720 -0.708221 -0.107389 0.239955 0.236186 0.208743 0.228587 0.234403 0.272504 0.201179 0.329842 0.311070 0.394007 0.153185 0.349655 0.371059 0.00000 -2.32324801e+00 9.00286182e-01 2.88861300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9051 2.2883 0.7342 6.3754 -71.2973 -66.5874 -69.0286 2.4926 4.4438 -0.4759 -2.3262 2.3837 -0.0575 2.4926 4.4438 -0.4759 -81.0091 8.4084 22.0519 0.3240 11.9064 -10.3518 -0.4772 2.3638 4.1406 20.7074 -1655.7088 -283.8132 -508.5933 17.0304 -45.5562 70.7216 11.2781 -73.1969 8.6811 -341.2800 -412.9224 -139.4028 30.1084 -29.2453 30.0552 0 -591.3286479 4.332E-9 5.048E-5 -1.7294981,1.7722522,-0.0427541,1.8531891,3.3038543,-0.3538204 C01 [X(C6H13N1O4)] -2.323248 0.9002862 0.2888613 @ 0.000060114 0.000121738 0.000037807 -0.000049581 0.000009125 0.000058149 -0.000033841 -0.000134549 -0.000027400 -0.000034665 0.000061957 0.000025808 -0.000059518 0.000054638 -0.000053915 -0.000070146 0.000047410 0.000039327 0.000071885 -0.000200302 -0.000100418 0.000096107 -0.000032502 -0.000009170 0.000007843 0.000043407 0.000029321 0.000019169 0.000028937 0.000013827 -0.000004142 -0.000100034 -0.000044960 -0.000023745 0.000009604 -0.000019590 0.000007764 0.000052168 0.000007103 0.000037436 -0.000003935 -0.000013116 0.000037709 -0.000011806 -0.000006436 -0.000010260 0.000008424 -0.000027105 0.000029348 -0.000006592 -0.000020360 0.000017333 0.000008287 0.000001054 -0.000006509 -0.000019266 0.000020516 -0.000010668 -0.000015359 0.000013297 -0.000032659 -0.000042379 0.000049143 -0.000023379 -0.000005934 0.000032425 -0.000003126 0.000012563 -0.000011361 -0.000022470 0.000114401 0.000006054 150.06849999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,2,3,1/CRV:2.3,8.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s7;s8;s4s9;s6;s7;s8;s9;s10;s10;s10;s5;s5;s1;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000161706 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.06849999999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,2,3,1/CRV:2.3,8.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s7;s8;s4s9;s6;s7;s8;s9;s10;s10;s10;s5;s5;s1;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16420.inp" -scrdir="/scratch/" chk=000161706-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000161706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 1 1 1 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 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| 0.000551 0.000117 0.034673 0.011540 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.074034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.5458913062 136 316 136 44 44 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 24 24 24 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 0 0 150.06849999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,2,3,1/CRV:2.3,8.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s7;s8;s4s9;s6;s7;s8;s9;s10;s10;s10;s5;s5;s1;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.454302 0.000000 2.746418 6.218899 0.000000 3.437957 6.166100 2.857275 0.000000 2.587710 2.786854 4.482943 3.697576 0.000000 2.454415 2.390112 3.880319 3.948963 1.489351 0.000000 1.456088 3.811276 2.455784 3.402650 2.467514 1.565968 0.000000 3.261978 1.484240 4.996840 5.466599 2.475703 1.547886 2.568622 0.000000 2.456324 4.999142 1.448434 2.465253 3.374372 2.654629 1.575522 3.933801 0.000000 3.153613 2.489167 5.402739 6.087702 3.062745 2.613487 3.093013 1.538808 4.658194 0.000000 3.103218 5.271842 2.478738 1.252253 3.166193 3.023933 2.566434 4.547531 1.528822 5.377489 0.000000 3.372794 2.583598 4.132024 4.028866 2.172151 1.110570 2.208934 2.142778 2.731444 3.520203 2.926398 0.000000 2.081674 4.041682 2.698064 4.356113 3.377149 2.215667 1.106874 2.622985 2.158376 3.003016 3.475778 2.753136 0.000000 3.792424 2.127328 5.030497 5.925057 3.418163 2.156751 2.819907 1.111130 4.020470 2.177661 4.875742 2.392284 2.489382 0.000000 3.393380 5.120409 2.058203 3.252476 4.013428 3.001834 2.198996 4.116391 1.106809 5.059550 2.153057 2.724853 2.406767 3.934096 0.000000 3.199338 2.730052 5.759871 6.023125 2.783768 2.909353 3.496513 2.192614 5.022797 1.103484 5.490538 3.897063 3.693637 3.103066 5.592247 0.000000 2.620013 3.451565 4.775203 5.872368 3.447149 2.878726 2.753067 2.195234 4.296980 1.102964 5.223568 3.848736 2.458604 2.556319 4.761753 1.780289 0.000000 4.210717 2.782250 6.353352 7.175025 4.063607 3.554246 4.084101 2.182266 5.630116 1.107061 6.416668 4.317619 3.808045 2.491621 5.915478 1.794159 1.789765 0.000000 3.416724 2.290967 5.483070 4.653159 1.028857 2.084787 3.327873 2.487146 4.351997 2.988299 4.137703 2.658210 4.093269 3.538001 4.900164 2.530541 3.655734 3.824472 0.000000 3.069394 3.535540 4.488132 3.069634 1.027573 2.124433 2.914677 3.367127 3.347782 4.082702 2.676984 2.415300 3.949796 4.205679 3.996534 3.789672 4.406815 5.082686 1.688307 0.000000 1.024349 4.046302 3.518674 3.400896 1.822506 2.261486 1.948453 3.124364 2.959573 3.041809 3.162346 3.234192 2.786796 3.907622 3.902259 2.783144 2.831104 4.139535 2.592821 2.324790 0.000000 3.840494 4.925990 3.445534 2.068803 3.141454 2.980774 3.056351 4.476270 2.242691 5.552928 1.124691 2.521586 3.936352 4.783310 2.446994 5.680832 5.602322 6.530820 3.963160 2.520902 3.729880 0.000000 5.133652 0.990200 7.001992 7.113702 3.661754 3.271088 4.569234 2.036195 5.848892 2.603581 6.223691 3.510719 4.637177 2.458716 5.939657 2.884248 3.647817 2.484419 3.066355 4.465102 4.761619 5.905510 0.000000 2.231814 6.272130 0.996202 2.804306 4.295913 3.953061 2.507628 5.037360 1.973494 5.200379 2.739015 4.431437 2.876465 5.241665 2.861969 5.408670 4.513426 6.191583 5.285145 4.345478 3.007296 3.809782 7.032676 0.000000 C6H13NO4 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 0 0 150.06849999999997 AuxInfo=1/0/N:10,11,8,9,6,7,5,4,2,3,1/CRV:2.3,8.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s3s7;s8;s4s9;s6;s7;s8;s9;s10;s10;s10;s5;s5;s1;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9635903 0.6290758 0.5662053 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= 21591 LenC2= 4071 LenP2D= 14315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.69D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.065583104644 -591.147729293205 -0.082146188562 -591.249840978933 -0.102111685728 -590.581450122165 0.668390856769 -591.253914517731 -0.672464395567 -591.328073687872 -0.074159170141 -591.328330439525 -0.000256751653 -591.328497679390 -0.000167239865 -591.328510670885 -0.000012991495 -591.328511735806 -0.000001064921 -591.328631769842 -0.000120034036 -591.328631875530 -0.000000105688 -591.328631894179 -0.000000018649 -591.328632003507 -0.000000109328 -591.328632014545 -0.000000011038 -591.328632014675 -0.000000000130 -591.328632014691 -0.000000000016 -591.328632014688 0.000000000003 -591.328632015 18 5.886325688517e+02 -2.759107514278e+03 8.926004221053e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691270. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.40D-15 1.33D-09 XBig12= 9.48D+01 3.27D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.40D-15 1.33D-09 XBig12= 2.35D+01 1.57D+00. 72 vectors produced by pass 2 Test12= 5.40D-15 1.33D-09 XBig12= 5.88D-02 3.11D-02. 72 vectors produced by pass 3 Test12= 5.40D-15 1.33D-09 XBig12= 2.17D-05 3.83D-04. 39 vectors produced by pass 4 Test12= 5.40D-15 1.33D-09 XBig12= 1.61D-09 5.24D-06. 3 vectors produced by pass 5 Test12= 5.40D-15 1.33D-09 XBig12= 1.24D-13 3.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.811 1.534 80.856 3.316 0.184 75.265 145.896 -0.524 134.929 15.559 2.270 138.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT759.200S Tue Sep 5 09:38:37 2017 -18.78191 -18.77844 -18.75547 -18.75417 -14.01032 -9.99485 -9.97689 -9.96738 -9.96463 -9.95929 -9.90191 -0.97241 -0.94981 -0.94160 -0.91796 -0.83043 -0.71926 -0.69416 -0.64054 -0.59019 -0.54845 -0.51809 -0.49044 -0.47266 -0.46134 -0.44492 -0.43741 -0.41971 -0.39916 -0.39203 -0.38446 -0.37795 -0.35338 -0.34798 -0.34062 -0.33339 -0.30099 -0.28575 -0.28073 -0.24465 -0.23807 -0.23341 -0.22389 -0.20175 -0.08982 0.01523 0.03734 0.06444 0.08161 0.08439 0.09091 0.10178 0.11214 0.11909 0.12559 0.12828 0.13580 0.14437 0.15381 0.16059 0.17146 0.18109 0.19545 0.20048 0.21296 0.23673 0.24838 0.26398 0.28083 0.29052 0.31189 0.31834 0.34794 0.35264 0.36084 0.38744 0.39138 0.39640 0.40535 0.41581 0.43902 0.47663 0.48691 0.49782 0.51298 0.52735 0.54863 0.59849 0.62110 0.64756 0.67406 0.67883 0.69616 0.73616 0.75757 0.77404 0.80230 0.83861 0.84830 0.88082 0.89744 0.90448 0.92170 0.93808 0.97130 0.97651 0.97951 1.00096 1.01581 1.02427 1.05017 1.06535 1.08083 1.11859 1.14348 1.15339 1.19118 1.23343 1.30175 1.33164 1.43218 1.63845 1.66498 1.71164 1.73584 22.38742 22.50130 22.54334 22.59787 22.61530 22.62952 31.46052 41.48244 41.48921 41.51916 41.53408 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 23 24 O O O O N C C C C C C H H H H H H H H H H H H H -0.457667 -0.465354 -0.427715 -0.158109 -0.691483 -0.133705 -0.129561 -0.120648 -0.130500 -0.708291 -0.107226 0.239964 0.236270 0.208727 0.228558 0.234399 0.272515 0.201173 0.329812 0.311034 0.394008 0.153116 0.349640 0.371044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N C C C C C C -0.063659 -0.115715 -0.056672 -0.158109 -0.050637 0.106259 0.106710 0.088079 0.098058 -0.000205 0.045890 0.00000 -2.36415528e+00 4.30966507e-01 -7.18404893e-01 9.98105748e+01 1.53385971e+00 8.08561699e+01 3.31583330e+00 1.83700536e-01 7.52653512e+01 -13.2852 0.0011 0.0011 0.0013 9.9507 15.8520 40.4186 71.0020 83.9547 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 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|A|A|A|A|A|A|A|A|A|A|A|A 40.2819 70.9728 83.8300 109.1102 151.8467 217.9807 236.9062 248.7585 261.5348 280.5931 300.9366 310.6411 330.5465 351.4960 360.2241 424.9363 462.9501 577.6979 618.4178 688.6185 742.4276 785.1027 802.3956 850.1227 875.5386 902.0451 905.4787 947.6816 973.9580 1006.3401 1028.5201 1052.0180 1076.8191 1080.7177 1098.3580 1176.9282 1198.5117 1225.7582 1231.4521 1260.6001 1297.4193 1313.7711 1342.5010 1364.4916 1370.7462 1378.8922 1383.4799 1406.6062 1426.6449 1465.7128 1476.5545 1641.9628 1650.9502 2821.9576 2957.6529 2970.9402 2985.7507 3002.3374 3021.4918 3034.2417 3077.7530 3102.8380 3428.4554 3494.0163 3538.8940 3571.1648 5.7788 5.3489 4.2683 5.1345 3.3736 4.2499 1.1672 3.9950 3.1998 2.6501 2.0274 1.5418 2.8638 3.4319 1.3009 2.7943 1.3195 4.1629 2.6078 3.8390 3.8069 3.9316 2.9328 1.4792 2.6875 1.3370 2.0664 2.2814 2.5829 2.2158 2.0484 2.6129 1.7002 2.1898 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