Gaussian 09 GINC-KIMIK2021 CBGUSER 000169844 EM64L-G09RevD.01 7-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 120.0624 0 1 AuxInfo=1/0/N:5,9,8,4,7,6,3,2,1/CRV:2.3,5.3,6.3,7.1/rA:19OOO1CCC3C3CC3HHHHHHHHHH/rB:;;s1;s4;s1s3;s2s6;s2;s7;s4;s4;s5;s5;s5;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31071.inp" -scrdir="/scratch/" chk=000169844.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 000169844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 8 9 9 4 6 7 8 6 5 10 11 12 13 14 7 9 15 16 17 18 19 1.4315 1.361 1.3792 1.4145 1.2223 1.5138 1.0957 1.0958 1.0935 1.095 1.0951 1.485 1.3393 1.095 1.0964 1.0947 1.0849 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 1 5 5 10 4 4 4 12 12 13 1 1 3 2 2 6 2 2 2 15 15 16 7 7 18 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 6 8 5 10 11 10 11 11 12 13 14 13 14 14 3 7 7 6 9 9 15 16 17 16 17 17 18 19 19 115.5802 110.8041 109.0141 109.4592 109.4575 109.7572 109.7519 109.3866 110.9675 110.596 110.5964 108.8536 108.8466 106.8665 126.3003 108.9993 124.7004 118.562 122.5489 118.889 111.5659 111.887 107.8328 110.4932 107.2964 107.5352 121.4559 122.1526 116.3838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 8 8 7 7 7 1 1 1 10 10 10 11 11 11 1 1 3 3 2 2 6 6 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 4 4 4 6 6 7 7 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 5 10 11 3 7 6 9 15 16 17 12 13 14 12 13 14 12 13 14 2 9 2 9 18 19 18 19 -179.9985 -59.9351 59.9456 -0.0055 179.9449 120.0632 -60.0048 74.7002 -49.6654 -167.7204 -179.9946 -59.0836 59.103 60.126 -178.963 -60.7764 -60.1206 60.7904 178.977 -0.0133 -179.9478 179.9381 0.0035 -1.1324 179.9127 178.7994 -0.1555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2667 LenP2D= 9465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00585 0.00998 0.01272 0.02038 0.02202 0.02211 0.02964 0.03017 0.05220 0.05491 0.05710 0.05816 0.06031 0.10245 0.10733 0.10869 0.13549 0.13959 0.15914 0.15995 0.16004 0.16035 0.16050 0.16507 0.17069 0.21757 0.23661 0.24872 0.25154 0.25275 0.25875 0.26842 0.30783 0.33489 0.34115 0.34161 0.34182 0.34233 0.34245 0.34262 0.34450 0.34911 0.35381 0.35953 0.38069 0.43198 0.50842 0.53233 0.58230 0.92529 RFO step: Lambda=-1.31186284D-07. 1 2 3 0.00247322 0.00000336 0.00000000 0.00000221 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 2.82780 2.62028 2.63547 2.77119 2.37513 2.88158 2.08858 2.08859 2.08892 2.08462 2.08463 2.84494 2.57873 2.09325 2.09314 2.07735 2.06450 2.06323 2.01594 2.02916 1.85848 1.89036 1.89032 1.96780 1.96805 1.88600 1.91602 1.93469 1.93444 1.89332 1.89333 1.89100 2.15604 1.96505 2.16210 1.98401 2.21383 2.08535 1.93664 1.93630 1.83490 1.91037 1.92220 1.92250 2.15033 2.06508 2.06778 -3.13837 -1.01762 1.02379 -0.00160 3.14003 3.14021 -0.00159 1.06536 -1.06230 -3.14015 3.14100 -1.05079 1.04975 1.07033 -3.12146 -1.02091 -1.07143 1.01996 3.12051 -0.00673 3.13505 3.13490 -0.00650 0.00019 -3.14114 3.14156 0.00023 0.00013 -0.00008 0.00000 0.00012 -0.00011 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00030 -0.00009 -0.00001 0.00033 -0.00003 -0.00012 -0.00009 -0.00008 -0.00007 -0.00006 -0.00006 -0.00040 0.00009 -0.00005 -0.00011 -0.00010 -0.00013 -0.00006 -0.00012 -0.00024 -0.00003 -0.00018 -0.00017 0.00009 0.00010 0.00016 0.00011 0.00000 0.00003 -0.00006 -0.00006 -0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00005 -0.00007 -0.00022 -0.00015 -0.00013 0.00032 0.00013 0.00003 -0.00010 -0.00013 0.00023 -0.00022 -0.00022 -0.00022 0.00036 0.00035 0.00030 -0.00005 -0.00018 -0.00033 -0.00022 0.00013 0.00013 0.00011 0.00031 0.00031 0.00030 -0.00004 -0.00004 -0.00005 0.00206 0.00238 0.00206 0.00238 0.00043 0.00029 0.00006 -0.00008 0.00016 -0.00003 0.00002 0.00016 -0.00003 -0.00004 0.00001 0.00000 0.00003 0.00005 0.00005 0.00030 0.00000 -0.00006 0.00000 0.00008 0.00007 0.00002 0.00006 0.00004 -0.00011 0.00000 -0.00006 0.00002 0.00001 0.00013 -0.00003 0.00002 0.00004 0.00002 0.00001 -0.00006 -0.00004 0.00002 0.00002 0.00013 -0.00012 -0.00001 -0.00006 0.00000 0.00005 0.00009 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 -0.00048 -0.00052 -0.00040 0.00012 0.00004 -0.00023 0.00048 0.00022 0.00015 0.00018 0.00015 0.00016 0.00013 0.00021 0.00022 0.00019 0.00001 0.00002 -0.00001 0.00241 0.00176 0.00233 0.00168 -0.00044 -0.00096 0.00031 -0.00022 0.00046 -0.00012 0.00002 0.00049 -0.00005 -0.00016 -0.00008 -0.00008 -0.00005 -0.00001 -0.00001 -0.00010 0.00009 -0.00011 -0.00012 -0.00002 -0.00006 -0.00004 -0.00006 -0.00020 -0.00014 -0.00017 -0.00023 0.00011 0.00010 0.00029 0.00008 0.00002 0.00007 -0.00004 -0.00006 -0.00008 -0.00007 0.00001 0.00006 0.00014 -0.00007 -0.00007 -0.00028 -0.00014 -0.00008 0.00040 0.00009 -0.00001 -0.00003 -0.00017 0.00020 -0.00070 -0.00075 -0.00062 0.00047 0.00039 0.00007 0.00043 0.00004 -0.00018 -0.00004 0.00028 0.00029 0.00025 0.00052 0.00053 0.00049 -0.00003 -0.00002 -0.00006 0.00447 0.00414 0.00439 0.00406 -0.00001 -0.00068 0.00037 -0.00030 2.82826 2.62016 2.63548 2.77168 2.37508 2.88142 2.08850 2.08851 2.08887 2.08461 2.08463 2.84484 2.57882 2.09314 2.09303 2.07733 2.06444 2.06319 2.01588 2.02896 1.85835 1.89019 1.89010 1.96791 1.96815 1.88629 1.91610 1.93470 1.93451 1.89328 1.89327 1.89091 2.15597 1.96506 2.16216 1.98415 2.21376 2.08528 1.93636 1.93616 1.83482 1.91077 1.92229 1.92249 2.15030 2.06491 2.06798 -3.13907 -1.01837 1.02317 -0.00113 3.14042 3.14028 -0.00116 1.06540 -1.06248 -3.14020 3.14127 -1.05050 1.05000 1.07085 -3.12093 -1.02043 -1.07146 1.01994 3.12045 -0.00226 3.13919 3.13929 -0.00244 0.00018 3.14137 -3.14126 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000030 0.008097 0.002473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.404702e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 8 9 9 4 6 7 8 6 5 10 11 12 13 14 7 9 15 16 17 18 19 1.4964 1.3866 1.3946 1.4664 1.2569 1.5249 1.1052 1.1052 1.1054 1.1031 1.1031 1.5055 1.3646 1.1077 1.1076 1.0993 1.0925 1.0918 -DE/DX = 0.0001|-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 = 0.0|-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 7 1 1 1 5 5 10 4 4 4 12 12 13 1 1 3 2 2 6 2 2 2 15 15 16 7 7 18 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 6 8 5 10 11 10 11 11 12 13 14 13 14 14 3 7 7 6 9 9 15 16 17 16 17 17 18 19 19 115.5048 116.2622 106.4832 108.3098 108.3076 112.7469 112.7609 108.0596 109.7798 110.8494 110.8352 108.4792 108.4796 108.3462 123.5318 112.589 123.8792 113.6751 126.8431 119.4817 110.9614 110.942 105.1319 109.4559 110.1342 110.1514 123.2047 118.3202 118.4751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 8 8 7 7 7 1 1 1 10 10 10 11 11 11 1 1 3 3 2 2 6 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 4 4 4 6 6 7 7 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 5 10 11 3 7 6 9 15 16 17 12 13 14 12 13 14 12 13 14 2 9 2 9 18 19 18 -179.8156 -58.3054 58.6588 -0.0917 179.9106 179.9207 -0.0912 61.0406 -60.8652 -179.9175 179.966 -60.206 60.1465 61.3256 -178.8464 -58.4939 -61.3885 58.4395 178.792 -0.3857 179.6252 179.6166 -0.3725 0.0107 180.0258 -180.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:5,9,8,4,7,6,3,2,1/CRV:2.3,5.3,6.3,7.1/rA:19OOO1CCC3C3CC3HHHHHHHHHH/rB:;;s1;s4;s1s3;s2s6;s2;s7;s4;s4;s5;s5;s5;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.588564 0.000000 2.305686 3.602572 0.000000 1.431526 4.016708 2.720038 0.000000 2.398485 4.663402 4.208685 1.513755 0.000000 1.361040 2.462861 1.222297 2.363092 3.658032 0.000000 2.318077 1.379202 2.401183 3.650856 4.700391 1.484957 0.000000 3.596634 1.414516 4.494798 4.966774 5.518033 3.448712 2.299755 0.000000 3.560991 2.384058 2.832823 4.781324 5.959427 2.433238 1.339345 2.881292 0.000000 2.072388 4.526238 2.695579 1.095669 2.147850 2.643482 3.997898 5.646187 4.995144 0.000000 2.072432 4.527282 2.695650 1.095755 2.147846 2.643570 3.998554 5.272431 4.996156 1.788356 0.000000 3.355861 5.733830 4.839347 2.161415 1.093458 4.501800 5.673641 6.581589 6.884132 2.496897 2.496825 0.000000 2.655509 4.570845 4.633994 2.157934 1.095006 3.944361 4.794970 5.172050 6.083181 3.062255 2.496402 1.780038 0.000000 2.655709 4.570103 4.634101 2.158013 1.095104 3.944506 4.794675 5.546797 6.082592 2.496405 3.062376 1.780040 1.759016 0.000000 4.476225 2.082933 4.994334 5.876892 6.536268 4.075910 2.707040 1.095023 2.780595 6.463639 6.164367 7.598847 6.244657 6.535774 0.000000 3.538046 2.087902 4.291156 4.773484 5.377714 3.367580 2.519874 1.096439 3.083195 5.564350 4.856189 6.379065 4.929669 5.618064 1.800534 0.000000 4.073417 2.036574 5.367309 5.375886 5.639483 4.236947 3.223312 1.094701 3.928621 6.123003 5.758942 6.710497 5.165719 5.562586 1.763587 1.767432 0.000000 4.435991 2.658203 3.917511 5.740764 6.816181 3.439832 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13233 0.85928 0.95181 0.87947 1.00992 1.19288 1.24862 0.13800 0.35269 0.45038 1.13224 0.85947 0.94131 0.88991 1.27946 1.01630 1.17231 0.37883 0.19755 0.36545 1.13247 0.85921 0.97459 0.83883 1.29920 1.07275 1.02954 0.42471 0.22215 0.36661 1.17432 0.81424 0.74928 0.57501 0.70699 0.93724 0.97940 0.01061 0.09532 0.19203 1.17418 0.81434 0.72705 0.67185 0.91019 0.88847 0.93929 0.17702 0.14705 0.23130 1.17450 0.81397 0.80624 0.18740 0.89330 0.84854 0.75892 0.08103 0.07891 0.16637 1.17441 0.81395 0.77624 0.29275 0.94216 0.79690 0.81860 0.01497 -0.07213 0.19511 1.17429 0.81432 0.74954 0.66547 0.89127 0.93122 0.84588 0.14125 0.19304 0.13242 1.17436 0.81420 0.75520 0.59837 0.94095 0.95351 0.74863 0.14388 0.21241 0.26304 0.51740 0.25615 0.51784 0.25868 0.51197 0.27473 0.51257 0.25935 0.51216 0.25411 0.51983 0.26754 0.51674 0.26391 0.51738 0.24230 0.51475 0.25820 0.50873 0.22679 0.3258 1.6359 1.2248 2.0694 -40.3701 -58.0490 -54.4278 0.0017 1.9816 3.4997 10.5789 -7.1000 -3.4788 0.0017 1.9816 3.4997 4.7843 9.7135 -2.5103 12.8150 -0.4324 0.8188 -3.2563 -2.7016 -0.0057 2.7157 -1220.0166 -509.4763 -94.6943 15.3541 -10.7921 7.2557 3.0072 -4.9835 -6.2355 -292.3174 -248.5395 -101.8482 3.6666 5.7033 4.4509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:5,9,8,4,7,6,3,2,1/CRV:2.3,5.3,6.3,7.1/rA:19OOO1CCC3C3CC3HHHHHHHHHH/rB:;;s1;s4;s1s3;s2s6;s2;s7;s4;s4;s5;s5;s5;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.598120 0.000000 2.329753 3.610695 0.000000 1.496407 4.093342 2.741998 0.000000 2.420601 4.716256 4.231698 1.524865 0.000000 1.386591 2.428502 1.256867 2.439000 3.707451 0.000000 2.406817 1.394629 2.440439 3.783996 4.815823 1.505476 0.000000 4.063556 1.466450 4.857913 5.557544 6.101288 3.777417 2.430090 0.000000 3.665231 2.467683 2.881325 4.914059 6.084706 2.480064 1.364606 2.870433 0.000000 2.121300 4.575857 2.679492 1.105230 2.202282 2.691504 4.091302 6.019687 5.081232 0.000000 2.121274 4.580488 2.683137 1.105234 2.202458 2.694034 4.093797 6.023300 5.081838 1.788978 0.000000 3.394830 5.798231 4.874368 2.165172 1.105407 4.570298 5.800289 7.197640 7.016773 2.552462 2.553070 0.000000 2.671511 4.629927 4.654448 2.177040 1.103135 3.985303 4.910303 5.929919 6.211512 3.114644 2.549716 1.792161 0.000000 2.670802 4.624340 4.651833 2.176866 1.103141 3.982879 4.907324 5.925210 6.210142 2.549625 3.114637 1.792170 1.788824 0.000000 4.593533 2.130654 5.104485 6.066236 6.699314 4.142200 2.744237 1.107700 2.855425 6.350750 6.603441 7.777927 6.677062 6.426242 0.000000 4.588571 2.130370 5.104641 6.062352 6.694539 4.140229 2.742653 1.107643 2.853889 6.597468 6.350492 7.773839 6.424764 6.667960 1.808649 0.000000 4.449372 2.049520 5.652498 5.892453 6.168475 4.477317 3.311180 1.099286 3.940380 6.432845 6.437237 7.273130 5.892689 5.886852 1.809345 1.809488 0.000000 4.570085 2.806420 3.973722 5.905000 6.981041 3.501366 2.165297 2.615565 1.092486 6.105704 6.106535 7.959861 7.034382 7.032724 2.402445 2.401748 3.709451 0.000000 4.004215 3.421527 2.532334 5.014938 6.352015 2.646641 2.113721 3.960254 1.091814 5.041095 5.040192 7.176487 6.580227 6.580148 3.897794 3.896045 5.023089 1.876958 0.000000 2.7039062 0.9389867 0.7064532 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2651 LenP2D= 9319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.463514677223 -459.533151563339 -0.069636886116 -459.583693053743 -0.050541490404 -459.235129211283 0.348563842460 -459.654766300615 -0.419637089331 -459.674248620056 -0.019482319441 -459.684256379005 -0.010007758949 -459.684573418147 -0.000317039142 -459.684577414760 -0.000003996612 -459.684579569552 -0.000002154792 -459.684585780959 -0.000006211407 -459.684585875871 -0.000000094913 -459.684585857004 0.000000018867 -459.684585882694 -0.000000025690 -459.684585884595 -0.000000001900 -459.684585884709 -0.000000000114 -459.684585884729 -0.000000000020 -459.684585885 17 4.582856707747e+02 -1.999258141344e+03 6.198297847397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19649213. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28169000e-01 6.43622142e-01 4.81888255e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002607643 0.017666382 -0.002510467 -0.019735401 0.002265889 -0.015671767 -0.015013205 -0.044807330 0.009333841 -0.029697120 -0.003034744 0.002766139 0.004972403 0.007751994 -0.001974030 0.022243164 0.034629871 -0.010210478 -0.001915197 -0.014511083 -0.006049359 0.016362368 0.028273906 0.013990511 0.018104302 -0.014970896 0.000206805 -0.000618501 -0.008041599 -0.002033744 -0.000154833 -0.006908690 0.004853300 -0.006122797 -0.002427399 0.000963368 0.000124030 0.004004394 0.005092383 -0.000709487 0.001856391 -0.005970552 0.008700025 -0.002492209 0.002790668 -0.000200731 -0.003438572 0.006766222 -0.001435798 0.005479442 -0.002741498 0.006652878 0.002828561 -0.000881827 -0.004163744 -0.004124308 0.001280485 0.044807330 0.012339758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -459.704881019320 -459.704913384161 -0.000032364842 -459.704912817739 0.000000566423 -459.704913686381 -0.000000868642 -459.704913693391 -0.000000007009 -459.704913730633 -0.000000037242 -459.704913731439 -0.000000000806 -459.704913731533 -0.000000000094 -459.704913731538 -0.000000000005 -459.704913732 9 4.575845075116e+02 -1.976402581335e+03 6.089283283087e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19647004. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -18.802847 -18.800779 -18.756188 -10.029134 -9.977872 -9.954966 -9.954564 -9.901478 -9.892869 -1.008175 -0.976051 -0.926366 -0.722392 -0.695711 -0.649450 -0.596759 -0.543030 -0.493737 -0.482321 -0.435098 -0.433287 -0.417182 -0.398265 -0.386940 -0.375865 -0.367920 -0.350072 -0.342290 -0.321629 -0.301181 -0.297493 -0.288416 -0.253389 -0.226560 -0.208777 -0.078499 0.036150 0.037319 0.061257 0.088944 0.094017 0.108169 0.122414 0.137398 0.150605 0.164458 0.165571 0.167872 0.182504 0.190723 0.196236 0.206852 0.226270 0.226947 0.251035 0.258438 0.273181 0.280686 0.290826 0.296706 0.303377 0.310278 0.350460 0.369139 0.374655 0.385487 0.399177 0.431096 0.446298 0.457374 0.487498 0.532261 0.577992 0.590101 0.693570 0.701577 0.718390 0.755699 0.792742 0.822906 0.853074 0.862929 0.873739 0.885466 0.942971 0.957569 1.002976 1.031703 1.032197 1.059730 1.066778 1.082662 1.094353 1.116071 1.216964 1.218011 1.274222 1.387714 1.648572 1.707640 1.772747 22.293678 22.494098 22.502079 22.554389 22.620799 22.657560 41.514770 41.520823 41.561286 29.115340 29.116451 29.117243 15.956826 15.956871 15.958259 15.959686 15.955537 15.956563 2.461008 2.576059 2.808818 1.719923 1.572941 1.604808 1.648206 1.565381 1.795913 1.548746 1.160635 1.483132 1.153760 2.032066 1.612160 1.319412 1.195413 1.275506 1.447537 1.192745 2.102206 1.703378 2.227120 2.245054 2.483848 1.763703 1.952669 2.011563 2.102115 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0.02564 -0.43269 -0.00348 -0.00180 -0.28222 0.59283 0.21774 0.30157 0.00146 -1.89846 -0.27689 0.00625 -0.55969 -1.14924 0.00651 1.41864 -0.58467 0.44201 -0.20454 -1.26321 2.19293 0.03325 0.01050 -0.81080 -0.00534 -0.13798 0.20856 -0.14488 0.09945 0.01600 -0.83619 0.58651 1.19886 -0.15703 0.01962 -0.16883 0.18213 0.00446 -0.00078 -0.42326 -0.21289 -0.77725 -3.49887 -1.67006 -0.05372 -0.14606 1.20513 -0.10507 -0.00454 0.03181 0.02341 -0.07297 -0.02311 0.09566 0.07626 0.08788 0.02532 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13243 0.85922 0.95558 0.90010 0.98176 1.18076 1.24594 0.16330 0.36620 0.46005 1.13236 0.85933 0.95074 0.89489 1.10296 1.02107 1.29942 0.27941 0.22581 0.46975 1.13254 0.85916 0.97607 0.85832 1.29705 1.05328 1.02410 0.43688 0.23087 0.38385 1.17444 0.81421 0.75103 0.60219 0.67770 0.91989 0.97618 0.02211 0.09108 0.19724 1.17422 0.81436 0.72636 0.68186 0.90138 0.88228 0.93724 0.17400 0.14484 0.23386 1.17460 0.81398 0.80665 0.22305 0.87513 0.83829 0.74095 0.07613 0.06662 0.17160 1.17449 0.81402 0.78008 0.30356 0.93181 0.76970 0.82466 -0.00772 -0.05899 0.21464 1.17436 0.81431 0.74934 0.68862 0.74685 0.92314 0.96422 0.08634 0.20137 0.18451 1.17434 0.81434 0.74751 0.59528 0.92224 0.94646 0.77227 0.13774 0.21363 0.30393 0.51267 0.25707 0.51268 0.25711 0.50734 0.28383 0.50857 0.25894 0.50855 0.25891 0.51048 0.26521 0.51049 0.26517 0.51288 0.23907 0.51129 0.25536 0.50372 0.23696 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.245325 -0.235734 -0.252129 -0.226086 -0.670397 0.213007 0.253765 -0.533071 -0.627731 0.230265 0.230209 0.208830 0.232489 0.232538 0.224319 0.224341 0.248044 0.233346 0.259318 0.00000 3.61260800e-01 8.17337830e-01 7.20850486e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9182 2.0775 0.1832 2.2787 -36.7950 -57.9931 -54.2426 2.9427 1.3852 0.1884 12.8819 -8.3162 -4.5657 2.9427 1.3852 0.1884 13.1083 9.4435 -18.9810 17.9156 6.9175 -2.9173 0.2969 -2.8252 -4.4945 1.9802 -1358.2531 -514.4972 -83.7928 10.1804 -32.9147 -14.0144 -12.3622 -46.2840 -14.0189 -311.6680 -267.6573 -99.8621 -0.7784 -11.8526 -2.1836 0 -459.7049137 9.978E-9 5.224E-5 9.5773809,-6.1829072,-3.3944737,2.18786,1.0298913,0.1400882 C01 [X(C6H10O3)] 0.3612608 0.8173378 0.072085 @ 0.000176898 -0.000022526 -0.000011062 -0.000095102 -0.000049280 0.000003980 0.000014497 0.000112029 0.000033191 -0.000185370 -0.000070227 -0.000008739 0.000012555 -0.000053689 0.000001670 -0.000062334 -0.000078656 -0.000040160 -0.000041949 0.000039039 0.000002643 0.000170395 0.000007148 0.000017237 0.000040559 -0.000025775 -0.000021653 0.000016504 0.000039467 0.000004087 0.000018948 0.000031616 -0.000005497 0.000014702 0.000018738 0.000004399 0.000001247 0.000008630 -0.000005206 -0.000003880 0.000011900 0.000011880 -0.000043794 0.000014516 0.000008913 -0.000029363 0.000017485 -0.000009886 0.000014044 -0.000001154 0.000015610 -0.000014519 -0.000010661 -0.000007717 -0.000004039 0.000011401 0.000006309 120.0624 AuxInfo=1/0/N:5,9,8,4,7,6,3,2,1/CRV:2.3,5.3,6.3,7.1/rA:19OOO1CCC3C3CC3HHHHHHHHHH/rB:;;s1;s4;s1s3;s2s6;s2;s7;s4;s4;s5;s5;s5;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000169844 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:5,9,8,4,7,6,3,2,1/CRV:2.3,5.3,6.3,7.1/rA:19OOO1CCC3C3CC3HHHHHHHHHH/rB:;;s1;s4;s1s3;s2s6;s2;s7;s4;s4;s5;s5;s5;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31674.inp" -scrdir="/scratch/" chk=000169844-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 000169844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 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 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 (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| 0.000222 0.000066 0.010491 0.003443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.899603e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 450.1848402541 110 256 110 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:5,9,8,4,7,6,3,2,1/CRV:2.3,5.3,6.3,7.1/rA:19OOO1CCC3C3CC3HHHHHHHHHH/rB:;;s1;s4;s1s3;s2s6;s2;s7;s4;s4;s5;s5;s5;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.598120 0.000000 2.329753 3.610695 0.000000 1.496408 4.093343 2.741997 0.000000 2.420602 4.716256 4.231697 1.524866 0.000000 1.386591 2.428501 1.256867 2.439000 3.707451 0.000000 2.406817 1.394628 2.440439 3.783997 4.815823 1.505476 0.000000 4.063555 1.466449 4.857914 5.557544 6.101288 3.777416 2.430090 0.000000 3.665230 2.467682 2.881325 4.914059 6.084706 2.480064 1.364606 2.870433 0.000000 2.121301 4.575857 2.679492 1.105229 2.202282 2.691504 4.091302 6.019687 5.081231 0.000000 2.121275 4.580488 2.683137 1.105234 2.202459 2.694034 4.093797 6.023300 5.081837 1.788979 0.000000 3.394831 5.798232 4.874368 2.165172 1.105408 4.570298 5.800290 7.197640 7.016773 2.552461 2.553071 0.000000 2.671511 4.629928 4.654448 2.177040 1.103134 3.985303 4.910303 5.929919 6.211512 3.114644 2.549716 1.792162 0.000000 2.670803 4.624340 4.651833 2.176866 1.103141 3.982879 4.907325 5.925210 6.210142 2.549625 3.114638 1.792171 1.788825 0.000000 4.593532 2.130654 5.104485 6.066235 6.699314 4.142200 2.744237 1.107700 2.855425 6.350750 6.603440 7.777927 6.677062 6.426242 0.000000 4.588570 2.130369 5.104641 6.062352 6.694538 4.140228 2.742653 1.107643 2.853889 6.597468 6.350492 7.773839 6.424763 6.667960 1.808649 0.000000 4.449372 2.049520 5.652498 5.892453 6.168475 4.477317 3.311180 1.099286 3.940380 6.432845 6.437237 7.273131 5.892690 5.886852 1.809345 1.809488 0.000000 4.570084 2.806420 3.973723 5.905000 6.981041 3.501365 2.165297 2.615566 1.092487 6.105704 6.106535 7.959862 7.034382 7.032725 2.402444 2.401748 3.709452 0.000000 4.004215 3.421527 2.532334 5.014939 6.352015 2.646641 2.113722 3.960255 1.091814 5.041096 5.040192 7.176488 6.580227 6.580148 3.897794 3.896046 5.023089 1.876958 0.000000 C6H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:5,9,8,4,7,6,3,2,1/CRV:2.3,5.3,6.3,7.1/rA:19OOO1CCC3C3CC3HHHHHHHHHH/rB:;;s1;s4;s1s3;s2s6;s2;s7;s4;s4;s5;s5;s5;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.7039063 0.9389868 0.7064533 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= 2775 NPrTT= 14080 LenC2= 2651 LenP2D= 9319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.483073422344 -459.546600173012 -0.063526750669 -459.580822344776 -0.034222171763 -459.254609189194 0.326213155582 -459.682401827188 -0.427792637994 -459.701490583357 -0.019088756169 -459.704639231452 -0.003148648095 -459.704892922041 -0.000253690590 -459.704903601279 -0.000010679237 -459.704906056731 -0.000002455452 -459.704899988824 0.000006067906 -459.704900042632 -0.000000053808 -459.704900032059 0.000000010573 -459.704900054360 -0.000000022301 -459.704900056456 -0.000000002096 -459.704900056530 -0.000000000073 -459.704900056533 -0.000000000003 -459.704900056534 -0.000000000001 -459.704900057 18 4.575845921324e+02 -1.976402822994e+03 6.089284905513e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19647188. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19641121. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 1.43D+02 7.85D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 1.07D+02 2.79D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 3.01D-01 9.41D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 1.51D-04 1.65D-03. 31 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 8.91D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 5.07D-13 9.45D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.824 -7.103 84.358 -0.039 0.027 47.419 153.573 -24.880 166.909 -0.159 0.027 70.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT395S Thu Sep 7 10:02:57 2017 -18.80284 -18.80077 -18.75618 -10.02912 -9.97787 -9.95497 -9.95457 -9.90147 -9.89287 -1.00817 -0.97605 -0.92636 -0.72239 -0.69571 -0.64945 -0.59676 -0.54303 -0.49374 -0.48232 -0.43510 -0.43328 -0.41718 -0.39826 -0.38694 -0.37586 -0.36792 -0.35007 -0.34229 -0.32163 -0.30118 -0.29749 -0.28841 -0.25339 -0.22655 -0.20877 -0.07850 0.03615 0.03732 0.06126 0.08895 0.09402 0.10817 0.12242 0.13740 0.15061 0.16446 0.16557 0.16788 0.18251 0.19072 0.19624 0.20685 0.22627 0.22694 0.25105 0.25845 0.27318 0.28069 0.29084 0.29671 0.30338 0.31028 0.35048 0.36915 0.37466 0.38549 0.39920 0.43110 0.44630 0.45738 0.48752 0.53227 0.57804 0.59011 0.69357 0.70158 0.71839 0.75568 0.79275 0.82290 0.85308 0.86293 0.87373 0.88547 0.94297 0.95755 1.00297 1.03170 1.03220 1.05974 1.06677 1.08266 1.09436 1.11608 1.21697 1.21801 1.27423 1.38773 1.64859 1.70765 1.77276 22.29368 22.49409 22.50208 22.55439 22.62079 22.65756 41.51478 41.52083 41.56129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.245352 -0.235745 -0.252170 -0.226068 -0.670416 0.213057 0.253858 -0.533060 -0.627818 0.230255 0.230202 0.208830 0.232498 0.232543 0.224310 0.224341 0.248038 0.233353 0.259344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.245352 -0.235745 -0.252170 0.234389 0.003456 0.213057 0.253858 0.163629 -0.135121 0.00000 -4.21672100e-01 -7.91202560e-01 3.23259398e-03 1.00824470e+02 -7.10265268e+00 8.43577252e+01 -3.89438175e-02 2.69949410e-02 4.74194511e+01 -8.1514 -4.1352 -0.0008 0.0003 0.0010 12.5682 46.7010 69.5647 100.6851 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 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 46.3244 69.2455 100.6752 112.7065 145.3974 245.4700 245.6377 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