Gaussian 09 GINC-KIMIK2024 CBGUSER 000029398 EM64L-G09RevD.01 3-May-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 108.0517 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:4.3,6.1/rA:18OOO1CCC3CCHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s1;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30767.inp" -scrdir="/scratch/" chk=000029398.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 4 4 5 5 5 6 7 7 7 8 8 8 4 7 4 8 6 5 9 6 10 11 12 13 14 15 16 17 18 1.4348 1.4215 1.4302 1.4209 1.226 1.5312 1.0977 1.5143 1.0965 1.094 1.1039 1.0942 1.0939 1.0934 1.0944 1.0931 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 1 1 1 2 2 5 4 4 4 6 6 10 3 3 5 1 1 1 13 13 14 2 2 2 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 2 5 9 5 9 9 6 10 11 10 11 11 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 112.3807 113.2384 111.8304 107.6946 108.1144 110.7518 109.2488 109.1251 114.1876 109.3561 111.9121 106.0652 107.3456 107.6216 125.0901 120.2273 114.6795 110.6376 110.7708 108.2245 110.248 108.5433 108.3347 111.4146 110.9639 107.8498 110.7614 108.2314 107.4524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 4 4 4 1 1 1 2 2 2 9 9 9 4 4 10 10 11 11 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 2 5 9 13 14 15 1 5 9 16 17 18 6 10 11 6 10 11 6 10 11 3 12 3 12 3 12 61.2026 -176.8968 -59.1089 57.6947 -64.878 176.4965 -179.8499 60.0229 -60.2034 45.9681 -77.9508 164.6107 -63.563 55.0783 174.2322 59.0042 177.6456 -63.2006 179.3043 -62.0543 57.0995 1.5222 -179.1214 -118.9719 60.3845 126.1943 -54.4493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2299 LenP2D= 8446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.31D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00315 0.00587 0.00824 0.01245 0.01410 0.03524 0.04719 0.05175 0.05611 0.06637 0.09808 0.09981 0.10169 0.10473 0.10621 0.10724 0.13374 0.14424 0.15921 0.15999 0.16028 0.16083 0.16090 0.16205 0.18618 0.20793 0.21989 0.22243 0.24412 0.25259 0.29976 0.30325 0.33315 0.33917 0.34041 0.34231 0.34317 0.34347 0.34387 0.34418 0.34482 0.34579 0.37976 0.40357 0.42038 0.42651 0.92261 RFO step: Lambda=-1.12139868D-07. 1 2 3 0.00190177 0.00000245 0.00000000 0.00000180 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.70710 2.77581 2.78117 2.76404 2.35652 2.89659 2.12350 2.88726 2.09649 2.09836 2.12794 2.10078 2.08473 2.07937 2.10107 2.09866 2.08070 1.98367 1.98222 1.91326 1.86973 1.92408 1.96092 1.87551 1.92080 2.05680 1.90595 1.91402 1.86657 1.86357 1.84521 2.23337 2.10185 1.94796 1.93733 1.92991 1.84246 1.91203 1.91441 1.92687 1.95044 1.95835 1.84783 1.89822 1.90920 1.89837 1.01348 -3.13754 -1.04767 0.99257 -1.13328 3.06576 -2.60919 1.59723 -0.51806 0.94386 -1.19365 3.02108 -1.08166 1.05135 3.06575 1.02045 -3.12973 -1.11534 3.10957 -1.04061 0.97379 -0.04218 3.10461 -2.19514 0.95164 2.11908 -1.01732 0.00003 0.00018 0.00002 0.00011 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00025 0.00029 -0.00031 0.00033 0.00003 0.00001 -0.00005 -0.00024 0.00007 0.00000 -0.00001 -0.00007 -0.00002 -0.00004 -0.00008 -0.00008 -0.00004 -0.00020 0.00017 0.00011 -0.00040 -0.00007 0.00016 0.00020 0.00000 0.00021 -0.00028 0.00012 0.00010 0.00012 -0.00031 0.00000 -0.00015 0.00015 -0.00014 -0.00017 -0.00018 0.00023 0.00014 0.00011 -0.00005 -0.00013 -0.00022 0.00022 0.00010 0.00008 -0.00081 -0.00079 -0.00107 0.00263 0.00255 0.00261 0.00164 0.00197 0.00173 -0.00134 -0.00149 -0.00138 -0.00062 -0.00056 -0.00103 -0.00065 -0.00060 -0.00106 -0.00029 -0.00024 -0.00071 0.00086 0.00066 0.00100 0.00081 0.00126 0.00107 0.00016 0.00033 0.00007 0.00015 0.00001 0.00005 -0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00006 -0.00001 -0.00006 -0.00004 0.00005 0.00013 0.00000 0.00015 0.00021 -0.00005 -0.00027 0.00001 -0.00006 -0.00024 0.00017 0.00001 -0.00002 0.00002 0.00009 0.00000 0.00005 -0.00005 -0.00003 -0.00003 0.00001 0.00012 -0.00004 -0.00004 -0.00016 -0.00011 0.00010 0.00011 0.00006 0.00001 0.00048 0.00037 0.00040 0.00097 0.00085 0.00091 0.00144 0.00125 0.00148 -0.00031 -0.00025 -0.00027 -0.00078 -0.00085 -0.00064 -0.00062 -0.00069 -0.00048 -0.00082 -0.00088 -0.00068 0.00102 0.00090 0.00098 0.00086 0.00088 0.00076 0.00042 0.00062 -0.00023 0.00048 0.00005 0.00006 -0.00009 -0.00022 0.00009 0.00000 -0.00003 -0.00010 -0.00008 -0.00005 -0.00014 -0.00012 0.00000 -0.00008 0.00018 0.00026 -0.00019 -0.00012 -0.00011 0.00021 -0.00006 -0.00003 -0.00011 0.00013 0.00007 0.00013 -0.00023 0.00001 -0.00010 0.00009 -0.00018 -0.00020 -0.00017 0.00035 0.00010 0.00007 -0.00021 -0.00024 -0.00012 0.00033 0.00016 0.00009 -0.00033 -0.00042 -0.00067 0.00359 0.00341 0.00352 0.00308 0.00322 0.00321 -0.00164 -0.00174 -0.00164 -0.00140 -0.00141 -0.00167 -0.00127 -0.00128 -0.00154 -0.00111 -0.00112 -0.00138 0.00188 0.00156 0.00198 0.00167 0.00215 0.00183 2.70752 2.77642 2.78094 2.76452 2.35656 2.89665 2.12341 2.88704 2.09657 2.09835 2.12791 2.10068 2.08465 2.07932 2.10093 2.09853 2.08070 1.98360 1.98239 1.91352 1.86954 1.92396 1.96081 1.87572 1.92075 2.05677 1.90584 1.91416 1.86664 1.86370 1.84499 2.23337 2.10175 1.94805 1.93716 1.92971 1.84229 1.91238 1.91451 1.92695 1.95023 1.95812 1.84771 1.89854 1.90936 1.89846 1.01315 -3.13796 -1.04834 0.99616 -1.12988 3.06929 -2.60611 1.60044 -0.51485 0.94222 -1.19539 3.01944 -1.08306 1.04994 3.06408 1.01918 -3.13102 -1.11688 3.10846 -1.04174 0.97240 -0.04030 3.10617 -2.19316 0.95331 2.12123 -1.01548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000028 0.006425 0.001902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.494906e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 4 5 5 5 6 7 7 7 8 8 8 4 7 4 8 6 5 9 6 10 11 12 13 14 15 16 17 18 1.4325 1.4689 1.4717 1.4627 1.247 1.5328 1.1237 1.5279 1.1094 1.1104 1.1261 1.1117 1.1032 1.1004 1.1118 1.1106 1.1011 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 4 4 1 1 1 2 2 5 4 4 4 6 6 10 3 3 5 1 1 1 13 13 14 2 2 2 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 2 5 9 5 9 9 6 10 11 10 11 11 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 113.6562 113.5728 109.6219 107.1277 110.2414 112.3522 107.4585 110.0538 117.8458 109.2027 109.6655 106.9463 106.7745 105.723 127.9625 120.4271 111.6097 111.001 110.5756 105.565 109.5512 109.6876 110.4017 111.7517 112.2054 105.8729 108.7597 109.3891 108.7688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 7 7 7 4 4 4 8 8 8 4 4 4 1 1 1 2 2 2 9 9 9 4 4 10 10 11 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 4 4 4 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 2 5 9 13 14 15 1 5 9 16 17 18 6 10 11 6 10 11 6 10 11 3 12 3 12 3 58.0682 -179.7675 -60.0272 56.8699 -64.9324 175.6553 -149.4956 91.5145 -29.6828 54.0791 -68.3911 173.0951 -61.9744 60.2378 175.6544 58.4672 -179.3205 -63.904 178.1651 -59.6227 55.7938 -2.4166 177.8808 -125.7723 54.5251 121.4146 -DE/DX = 0.0|-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 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:4.3,6.1/rA:18OOO1CCC3CCHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s1;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.372809 0.000000 2.935719 2.925215 0.000000 1.434755 1.430232 2.873749 0.000000 2.395541 2.437642 2.435345 1.531215 0.000000 2.965083 2.976799 1.226041 2.556921 1.514310 0.000000 1.421522 2.845787 4.069353 2.373266 3.693999 4.299649 0.000000 3.650864 1.420890 3.717091 2.380783 2.881805 3.509583 4.157241 0.000000 2.059802 2.070176 3.951218 1.097692 2.156598 3.486467 2.603456 2.639930 0.000000 2.598453 3.375034 3.082881 2.158709 1.096542 2.101087 3.927908 3.887460 2.494411 0.000000 3.361925 2.752992 3.132517 2.189016 1.094018 2.116090 4.537193 2.620146 2.499638 1.767940 0.000000 3.971783 3.990771 2.021001 3.540126 2.215322 1.103888 5.347727 4.295018 4.354694 2.502835 2.484954 0.000000 2.077123 3.204800 4.897049 2.625915 4.010432 4.922282 1.094201 4.296767 2.375055 4.149548 4.705965 5.933376 0.000000 2.078522 2.564087 4.073908 2.683953 4.080875 4.513479 1.093903 3.868236 3.045116 4.559703 4.829036 5.610954 1.795102 0.000000 2.046561 3.846616 4.530563 3.305175 4.439828 4.869004 1.093393 5.203879 3.575384 4.507821 5.384434 5.865054 1.775877 1.773308 0.000000 3.929737 2.086202 4.515996 2.567306 3.095910 4.092415 4.363230 1.094425 2.356230 3.921005 2.661798 4.812096 4.231028 4.239391 5.446568 0.000000 4.081717 2.079735 3.394974 2.802824 2.708605 3.050595 4.858166 1.093136 3.235077 3.755103 2.224059 3.626109 5.110280 4.641243 5.844064 1.800243 0.000000 4.402793 2.041673 4.360094 3.291618 3.927761 4.372434 4.664344 1.093906 3.534525 4.953375 3.685953 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13232 0.85940 0.94329 0.89910 1.04117 1.09529 1.30415 0.20509 0.33990 0.43054 1.13228 0.85946 0.93978 0.88921 1.29516 1.02181 1.13662 0.42441 0.18268 0.34225 1.13255 0.85913 0.98330 0.84987 1.30313 0.98663 1.08027 0.40205 0.33691 0.20604 1.17452 0.81408 0.76051 0.50147 0.90874 0.76870 0.82016 0.06043 0.03982 0.08750 1.17420 0.81410 0.73179 0.63593 0.88349 0.91908 0.91343 0.07503 0.17741 0.18563 1.17463 0.81405 0.79907 0.45025 0.92657 0.70475 0.85665 0.13220 0.14920 0.04613 1.17428 0.81432 0.74994 0.65048 0.74393 0.97564 0.95076 0.07461 0.21027 0.17647 1.17428 0.81436 0.74917 0.65366 0.92025 0.79018 0.96068 0.15924 0.09260 0.21521 0.52552 0.28849 0.50647 0.23870 0.51214 0.25586 0.51983 0.31375 0.52045 0.28984 0.51528 0.23787 0.51763 0.25048 0.51929 0.28186 0.52107 0.26630 0.51658 0.23895 0.1097 -2.6467 -3.7016 4.5518 -42.1222 -46.3452 -50.0567 2.2481 4.3920 -1.3018 4.0525 -0.1705 -3.8820 2.2481 4.3920 -1.3018 0.3571 -4.2290 2.0598 -3.1094 7.8513 -2.4607 1.7214 0.5119 1.8760 7.4340 -594.3828 -442.6794 -193.4137 2.8558 5.5417 -3.9322 -10.1235 -4.9164 -6.4566 -181.6850 -143.1116 -108.9980 -1.5386 3.4988 -0.6791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:4.3,6.1/rA:18OOO1CCC3CCHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s1;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.373634 0.000000 3.102105 3.110888 0.000000 1.432537 1.471731 3.034238 0.000000 2.386419 2.496259 2.496697 1.532807 0.000000 3.013530 3.103062 1.247015 2.621394 1.527874 0.000000 1.468894 2.844293 4.264131 2.428673 3.743677 4.391520 0.000000 3.629770 1.462669 4.317501 2.455024 3.297707 4.120403 3.919047 0.000000 2.104459 2.102626 4.129709 1.123707 2.189398 3.565988 2.704802 2.485881 0.000000 2.632178 3.441094 3.188788 2.167703 1.109413 2.133852 4.016201 4.212234 2.511096 0.000000 3.353146 2.788556 3.166552 2.174410 1.110403 2.132291 4.582770 3.099706 2.493793 1.769589 0.000000 4.006701 4.136397 2.060428 3.582828 2.206729 1.126059 5.434100 4.990719 4.391880 2.463173 2.485475 0.000000 2.136335 3.207228 5.116526 2.697067 4.097761 5.044743 1.111683 3.931867 2.490029 4.265276 4.785729 6.039248 0.000000 2.124545 2.553703 4.255605 2.748059 4.124680 4.602229 1.103193 3.587509 3.150940 4.642533 4.863984 5.711625 1.809338 0.000000 2.058114 3.843140 4.676851 3.330143 4.442571 4.905880 1.100353 4.999838 3.656150 4.550290 5.394405 5.893093 1.808540 1.809460 0.000000 3.793077 2.140307 5.147364 2.705406 3.758778 4.846563 3.840576 1.111838 2.272858 4.473549 3.584406 5.711184 3.540414 3.638220 4.938625 0.000000 4.182408 2.144888 4.376786 2.821489 3.151252 3.964075 4.754926 1.110561 2.829973 4.062289 2.594452 4.635301 4.770751 4.550821 5.815010 1.806579 0.000000 4.358007 2.057348 4.751656 3.363243 4.215812 4.789218 4.446158 1.101060 3.511225 5.199170 4.037106 5.679252 4.537113 3.854917 5.490208 1.805919 1.797928 0.000000 2.2438242 1.6301250 1.1994287 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2292 LenP2D= 8345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.92D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.439921637809 -421.492826046005 -0.052904408196 -421.562452109347 -0.069626063342 -421.192406425177 0.370045684170 -421.574582516522 -0.382176091344 -421.611169493382 -0.036586976861 -421.611628401540 -0.000458908158 -421.611703565821 -0.000075164282 -421.611704732198 -0.000001166377 -421.611641568459 0.000063163739 -421.611641866131 -0.000000297672 -421.611641799354 0.000000066777 -421.611641886330 -0.000000086976 -421.611641890819 -0.000000004489 -421.611641890923 -0.000000000104 -421.611641890949 -0.000000000026 -421.611641890947 0.000000000002 -421.611641891 17 4.202285989261e+02 -1.805698718840e+03 5.551926730828e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13742286. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31414452e-02 -1.04127426e+00 -1.45633590e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024712901 0.001639081 -0.005625144 0.017640967 0.007744751 0.022668007 0.002950608 0.009006970 0.034760550 -0.012915531 0.016850092 -0.010834937 0.001788552 0.010288765 0.002176986 0.001039307 -0.005194285 -0.016807590 0.016749568 0.001111313 0.011354835 -0.002248249 -0.013342021 0.005393611 0.008773452 -0.010401839 -0.010596804 0.001204646 0.002917115 -0.007718388 -0.001917097 -0.005935875 -0.005888601 -0.011137426 0.001641750 -0.007717641 0.008343824 -0.007041897 -0.006215274 0.001976892 -0.005630327 0.005280086 -0.000130229 0.006359405 -0.000366410 0.001293596 -0.005939483 -0.011025166 -0.010830588 -0.001668301 -0.003717453 0.002130608 -0.002405213 0.004879332 0.034760550 0.010236922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -421.621643581721 -421.621661316486 -0.000017734765 -421.621661010282 0.000000306204 -421.621661492699 -0.000000482417 -421.621661498247 -0.000000005548 -421.621661513328 -0.000000015081 -421.621661513599 -0.000000000271 -421.621661513606 -0.000000000007 -421.621661513614 -0.000000000008 -421.621661514 9 4.196925047162e+02 -1.783646840457e+03 5.445748921711e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13740729. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -18.767597 -18.765986 -18.760457 -10.004718 -9.987437 -9.944201 -9.931365 -9.918186 -0.968394 -0.952268 -0.912504 -0.717086 -0.643553 -0.618897 -0.564638 -0.500829 -0.462897 -0.455533 -0.419132 -0.403021 -0.398196 -0.384760 -0.373382 -0.372218 -0.354449 -0.338802 -0.316609 -0.275478 -0.271070 -0.220792 -0.215054 -0.192058 -0.067468 0.042977 0.063424 0.086228 0.094860 0.097666 0.120067 0.130387 0.138424 0.143888 0.160892 0.172468 0.179532 0.185315 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1.826817 2.245691 2.206471 2.179671 1.519406 2.000090 2.067436 2.016560 1.829730 3.217932 2.083243 2.546777 2.613502 2.671636 2.562411 2.769362 2.728483 2.719165 2.983204 2.969552 2.902075 2.916858 2.693926 2.821536 2.642217 2.559738 2.619221 2.608276 2.578594 2.602117 2.830448 2.762761 2.844136 3.018207 5.037535 5.204127 5.225736 57.404585 57.390884 57.391074 57.399887 57.384488 105.848221 105.846624 105.845939 4.196925047162D+02 PT650.100S Wed May 3 06:31:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.250264 -0.223658 -0.139864 0.064052 -0.510080 -0.053506 -0.520682 -0.529623 0.185996 0.254828 0.231993 0.166420 0.189711 0.246842 0.231891 0.198849 0.212629 0.244468 0.00000 -9.94420 -9.93136 -9.91819 -0.96839 -0.95227 -0.91250 -0.71709 -0.64355 -0.61890 -0.56464 -0.50083 -0.46290 -0.45553 -0.41913 -0.40302 -0.39820 -0.38476 -0.37338 -0.37222 -0.35445 -0.33880 -0.31661 -0.27548 -0.27107 -0.22079 -0.21505 -0.19206 -0.06747 0.04298 0.06342 0.08623 0.09486 0.09767 0.12007 0.13039 0.13842 0.14389 0.16089 0.17247 0.17953 0.18532 0.19168 0.20972 0.21417 0.22476 0.23949 0.26118 0.26717 0.30602 0.31397 0.32525 0.32977 0.33965 0.35746 0.39357 0.40631 0.41819 0.46456 0.50209 0.52870 0.61477 0.66185 0.68237 0.72595 0.74620 0.80369 0.82206 0.85544 0.88446 0.89782 0.92361 0.92928 0.97228 0.98423 1.02885 1.04986 1.06805 1.08374 1.09027 1.10161 1.16031 1.17317 1.25176 1.33960 1.62903 1.63671 1.81469 22.39290 22.47455 22.52193 22.54684 22.62916 41.50515 41.50865 41.56582 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 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 -18.76760 -18.76599 -18.76046 -10.00472 -9.98744 -9.94420 -9.93136 -9.91819 -0.96839 -0.95227 -0.91250 -0.71709 -0.64355 -0.61890 -0.56464 -0.50083 -0.46290 -0.45553 -0.41913 -0.40302 -0.39820 -0.38476 -0.37338 -0.37222 -0.35445 -0.33880 -0.31661 -0.27548 -0.27107 -0.22079 -0.21505 -0.19206 -0.06747 0.04298 0.06342 0.08623 0.09486 0.09767 0.12007 0.13039 0.13842 0.14389 0.16089 0.17247 0.17953 0.18532 0.19168 0.20972 0.21417 0.22476 0.23949 0.26118 0.26717 0.30602 0.31397 0.32525 0.32977 0.33965 0.35746 0.39357 0.40631 0.41819 0.46456 0.50209 0.52870 0.61477 0.66185 0.68237 0.72595 0.74620 0.80369 0.82206 0.85544 0.88446 0.89782 0.92361 0.92928 0.97228 0.98423 1.02885 1.04986 1.06805 1.08374 1.09027 1.10161 1.16031 1.17317 1.25176 1.33960 1.62903 1.63671 1.81469 22.39290 22.47455 22.52193 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1.02374 1.54762 -0.47511 -0.52378 -0.25641 0.46487 -0.31743 -0.39128 0.00705 -0.03128 -0.09133 0.04656 -0.06869 0.01790 -0.02726 0.05443 -0.00802 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13238 0.85935 0.94640 0.90811 1.01486 1.11035 1.29263 0.20931 0.35353 0.43545 1.13242 0.85935 0.94660 0.91349 1.34921 0.95153 1.10476 0.48892 0.16349 0.35262 1.13259 0.85910 0.98551 0.85655 1.25889 1.03027 1.06307 0.40673 0.35414 0.20675 1.17459 0.81407 0.76050 0.51919 0.87734 0.78497 0.80593 0.07037 0.02257 0.08165 1.17426 0.81410 0.73206 0.63853 0.88020 0.90459 0.90580 0.09127 0.14992 0.17670 1.17470 0.81406 0.79849 0.45963 0.88257 0.72072 0.85236 0.13407 0.15173 0.04280 1.17437 0.81433 0.74913 0.66760 0.73113 0.96087 0.93817 0.08285 0.20328 0.17982 1.17437 0.81437 0.74839 0.66425 0.95013 0.72401 0.95685 0.18805 0.06730 0.22389 0.51505 0.31590 0.50194 0.25647 0.50416 0.27496 0.51118 0.33635 0.51268 0.29851 0.50989 0.24042 0.51406 0.25344 0.51191 0.29002 0.51383 0.28249 0.51284 0.24263 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.262369 -0.262375 -0.153594 0.088804 -0.467437 -0.031126 -0.501557 -0.511601 0.169044 0.241587 0.220880 0.152463 0.188808 0.249692 0.232494 0.198079 0.203682 0.244525 0.00000 3.19418642e-01 -1.18318086e+00 -1.50671251e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8119 -3.0073 -3.8297 4.9366 -42.3772 -46.1801 -50.1666 0.8832 5.7640 -2.3002 3.8641 0.0612 -3.9253 0.8832 5.7640 -2.3002 9.7808 -14.3153 1.4719 1.9889 3.6261 -4.5922 4.3964 -2.8153 0.1515 8.3207 -613.8500 -513.8353 -196.8650 53.7967 9.3215 48.2492 -12.8011 -4.4630 -6.7816 -195.6820 -148.3110 -123.2216 -3.7736 8.1944 18.4412 0 -421.6216615 4.791E-9 5.217E-5 2.8729006,0.0454926,-2.9183932,0.6566379,4.2854263,-1.7101257 C01 [X(C5H10O3)] 0.3194186 -1.1831809 -1.5067125 @ -0.000137055 0.000073921 -0.000079846 -0.000021531 0.000092795 0.000038115 0.000007483 0.000016091 0.000008987 0.000031295 -0.000024686 -0.000001384 -0.000040136 -0.000009030 0.000015716 0.000004594 -0.000028354 -0.000007341 0.000216019 -0.000093457 0.000076073 0.000002936 -0.000158109 -0.000089084 -0.000013084 0.000011690 0.000011738 -0.000000579 0.000009947 -0.000009578 0.000002946 0.000019235 -0.000014832 0.000003907 -0.000000566 0.000020752 -0.000021906 0.000028547 -0.000004878 -0.000014503 0.000015270 -0.000020357 -0.000011275 -0.000002959 0.000000104 -0.000015280 0.000029676 0.000020978 0.000006420 0.000019342 0.000030506 -0.000000252 0.000000649 0.000004331 108.0517 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:4.3,6.1/rA:18OOO1CCC3CCHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s1;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000029398 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.0517 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:4.3,6.1/rA:18OOO1CCC3CCHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s1;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31398.inp" -scrdir="/scratch/" chk=000029398-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000240 0.000069 0.129114 0.040504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.348482e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.7577821549 100 232 100 32 32 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:4.3,6.1/rA:18OOO1CCC3CCHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s1;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.373633 0.000000 3.102105 3.110888 0.000000 1.432536 1.471730 3.034238 0.000000 2.386418 2.496259 2.496697 1.532808 0.000000 3.013530 3.103062 1.247015 2.621394 1.527874 0.000000 1.468894 2.844293 4.264132 2.428673 3.743677 4.391520 0.000000 3.629770 1.462669 4.317501 2.455024 3.297707 4.120403 3.919048 0.000000 2.104459 2.102626 4.129709 1.123706 2.189398 3.565988 2.704803 2.485882 0.000000 2.632177 3.441093 3.188788 2.167703 1.109413 2.133852 4.016201 4.212234 2.511096 0.000000 3.353146 2.788556 3.166552 2.174410 1.110403 2.132291 4.582770 3.099706 2.493792 1.769589 0.000000 4.006701 4.136397 2.060427 3.582828 2.206729 1.126059 5.434100 4.990720 4.391879 2.463173 2.485476 0.000000 2.136336 3.207228 5.116527 2.697067 4.097761 5.044744 1.111683 3.931867 2.490030 4.265276 4.785729 6.039248 0.000000 2.124546 2.553702 4.255606 2.748059 4.124680 4.602229 1.103194 3.587508 3.150940 4.642533 4.863984 5.711625 1.809338 0.000000 2.058114 3.843139 4.676851 3.330143 4.442571 4.905880 1.100353 4.999837 3.656150 4.550290 5.394405 5.893092 1.808541 1.809460 0.000000 3.793078 2.140307 5.147364 2.705406 3.758778 4.846563 3.840577 1.111838 2.272859 4.473550 3.584406 5.711184 3.540414 3.638220 4.938625 0.000000 4.182408 2.144889 4.376786 2.821489 3.151252 3.964075 4.754927 1.110561 2.829973 4.062289 2.594452 4.635301 4.770751 4.550821 5.815010 1.806579 0.000000 4.358007 2.057348 4.751656 3.363243 4.215812 4.789218 4.446159 1.101060 3.511226 5.199170 4.037106 5.679252 4.537113 3.854917 5.490208 1.805918 1.797928 0.000000 C5H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/E:(1,2)(7,8)/CRV:4.3,6.1/rA:18OOO1CCC3CCHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s1;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 2.2438243 1.6301249 1.1994286 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= 2346 NPrTT= 11826 LenC2= 2292 LenP2D= 8345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.92D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.454296000143 -421.503191998642 -0.048895998499 -421.569355873164 -0.066163874522 -421.177603892436 0.391751980728 -421.583211953112 -0.405608060676 -421.621303219545 -0.038091266432 -421.621673369056 -0.000370149511 -421.621745102796 -0.000071733741 -421.621747595482 -0.000002492686 -421.621685484827 0.000062110655 -421.621685357303 0.000000127524 -421.621685591550 -0.000000234247 -421.621685605087 -0.000000013537 -421.621685615589 -0.000000010502 -421.621685616020 -0.000000000431 -421.621685616026 -0.000000000006 -421.621685616031 -0.000000000005 -421.621685616 17 4.196924074690e+02 -1.783646727857e+03 5.445748526166e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13740897. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13736636. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.82D-15 1.75D-09 XBig12= 7.15D+01 4.91D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.82D-15 1.75D-09 XBig12= 1.90D+01 9.42D-01. 54 vectors produced by pass 2 Test12= 3.82D-15 1.75D-09 XBig12= 4.74D-02 3.19D-02. 54 vectors produced by pass 3 Test12= 3.82D-15 1.75D-09 XBig12= 1.34D-05 3.70D-04. 26 vectors produced by pass 4 Test12= 3.82D-15 1.75D-09 XBig12= 4.19D-10 3.94D-06. 3 vectors produced by pass 5 Test12= 3.82D-15 1.75D-09 XBig12= 2.43D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 245 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.233 -0.624 64.214 -2.204 2.509 60.783 89.302 1.482 95.833 -2.961 9.105 114.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT346.700S Wed May 3 06:33:21 2017 -18.76761 -18.76597 -18.76046 -10.00472 -9.98744 -9.94420 -9.93137 -9.91819 -0.96840 -0.95227 -0.91250 -0.71709 -0.64355 -0.61890 -0.56464 -0.50083 -0.46290 -0.45554 -0.41913 -0.40302 -0.39820 -0.38476 -0.37338 -0.37222 -0.35445 -0.33880 -0.31661 -0.27547 -0.27108 -0.22079 -0.21505 -0.19206 -0.06748 0.04298 0.06341 0.08622 0.09486 0.09767 0.12007 0.13039 0.13842 0.14388 0.16089 0.17251 0.17952 0.18532 0.19168 0.20972 0.21416 0.22477 0.23950 0.26116 0.26717 0.30603 0.31394 0.32525 0.32977 0.33966 0.35746 0.39353 0.40629 0.41818 0.46460 0.50205 0.52868 0.61476 0.66185 0.68236 0.72594 0.74620 0.80369 0.82206 0.85543 0.88444 0.89781 0.92361 0.92927 0.97227 0.98423 1.02884 1.04986 1.06806 1.08373 1.09027 1.10161 1.16031 1.17316 1.25176 1.33959 1.62902 1.63672 1.81467 22.39289 22.47455 22.52193 22.54684 22.62916 41.50515 41.50865 41.56581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.262325 -0.262352 -0.153585 0.088688 -0.467510 -0.031113 -0.501589 -0.511547 0.169058 0.241616 0.220923 0.152467 0.188815 0.249707 0.232499 0.198060 0.203691 0.244499 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O C C C C C -0.262325 -0.262352 -0.153585 0.257746 -0.004971 0.121353 0.169432 0.134702 0.00000 8.15139519e-01 8.96897268e-01 1.51765627e+00 6.52327823e+01 -6.24423684e-01 6.42144662e+01 -2.20449702e+00 2.50865556e+00 6.07827804e+01 -11.3675 -6.6821 -0.0009 -0.0004 0.0002 6.1416 30.1176 79.1247 93.7365 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 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 27.7350 79.1163 93.7099 94.4770 141.2937 169.3205 197.2202 246.1096 300.4716 358.6174 443.9192 507.1231 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