Gaussian 09 GINC-KIMIK2025 CBGUSER 000006417 EM64L-G09RevD.01 14-Apr-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 92.0523 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:17OO1CCCCC3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6332.inp" -scrdir="/scratch/" chk=000006417.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 000006417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 17 7 4 5 6 7 8 9 10 11 12 13 14 15 16 1.3581 0.9809 1.2235 1.5343 1.5343 1.5369 1.5281 1.0958 1.0962 1.0958 1.0963 1.0961 1.0957 1.0958 1.0959 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 17 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 3 3 111.8786 110.4076 109.0077 109.4916 109.0311 109.4624 109.4222 111.8411 110.882 111.1955 107.2081 107.6405 107.8778 111.3393 111.171 111.2599 107.3858 107.8004 107.6978 111.7571 111.2308 110.9687 107.5839 107.1546 107.9481 122.8545 111.6849 125.4606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 2 3 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 -0.0292 -179.9407 177.113 -63.2809 56.7423 57.3677 176.9738 -63.003 -62.303 57.3031 177.3263 179.9858 60.2949 -59.7377 -60.283 -179.9739 59.9935 59.3844 -60.3066 179.6609 -56.9465 63.3189 -176.4876 -177.5406 -57.2752 62.9183 62.7671 -176.9674 -56.7739 60.0001 -119.9086 -178.8424 1.2488 -59.4157 120.6756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1927 LenP2D= 7332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.99D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00308 0.00312 0.00397 0.02242 0.04386 0.04429 0.05353 0.05425 0.05458 0.05483 0.05608 0.05631 0.05666 0.05694 0.12974 0.15031 0.15171 0.15529 0.16000 0.16000 0.16000 0.16000 0.16003 0.16020 0.16058 0.16363 0.21798 0.26681 0.27145 0.28902 0.29275 0.30129 0.33917 0.34096 0.34107 0.34113 0.34147 0.34156 0.34159 0.34284 0.35054 0.40059 0.50559 0.76526 RFO step: Lambda=-2.54410849D-07. 1 2 0.00034545 0.00000010 0.00000047 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.65929 1.88108 2.36497 2.94324 2.92267 2.94303 2.89900 2.08389 2.08844 2.08869 2.08573 2.08571 2.08823 2.08387 2.08869 2.08845 1.89790 1.92748 1.91274 1.89728 1.92761 1.90053 1.89764 1.93866 1.94061 1.90664 1.89412 1.89710 1.88546 1.94141 1.94130 1.91254 1.87616 1.89552 1.89561 1.93870 1.90673 1.94065 1.89705 1.89408 1.88537 2.10932 1.95180 2.22206 0.00009 -3.14149 -3.12807 -1.01674 1.06258 1.02774 3.13907 -1.06479 -1.04406 1.06727 -3.13659 3.12757 1.03670 -1.05948 -1.03704 -3.12791 1.05910 1.04553 -1.04535 -3.14153 -1.02772 1.06484 -3.13905 3.12817 -1.06246 1.01685 1.04386 3.13642 -1.06747 1.04175 -2.09983 -3.14066 0.00094 -1.03952 2.10208 0.00019 0.00000 -0.00028 -0.00001 -0.00002 0.00001 0.00009 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00009 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00007 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00017 -0.00001 -0.00009 0.00000 -0.00001 0.00001 -0.00016 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00013 0.00000 -0.00004 0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00005 0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00006 -0.00014 0.00012 -0.00013 -0.00016 -0.00014 -0.00008 -0.00011 -0.00008 -0.00008 -0.00011 -0.00008 0.00005 0.00004 0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00015 0.00015 0.00018 0.00018 0.00019 0.00021 0.00015 0.00015 0.00018 -0.00019 0.00009 -0.00016 0.00012 -0.00016 0.00012 0.00035 0.00000 -0.00031 -0.00006 -0.00008 0.00002 0.00034 0.00014 0.00014 0.00012 0.00012 0.00013 0.00013 0.00015 0.00012 0.00014 0.00055 -0.00024 -0.00002 0.00026 -0.00031 0.00011 0.00022 -0.00006 0.00018 0.00004 -0.00018 0.00006 -0.00005 0.00005 0.00011 -0.00015 -0.00005 0.00004 0.00000 -0.00005 -0.00003 0.00014 0.00010 -0.00018 0.00001 -0.00007 -0.00023 0.00030 0.00009 0.00001 -0.00033 -0.00048 -0.00041 0.00023 0.00008 0.00016 -0.00018 -0.00033 -0.00025 0.00033 0.00029 0.00031 -0.00006 -0.00011 -0.00008 0.00008 0.00004 0.00007 -0.00043 -0.00034 -0.00026 0.00009 0.00017 0.00025 0.00001 0.00009 0.00017 -0.00006 -0.00015 -0.00013 -0.00022 -0.00031 -0.00040 0.00052 -0.00001 -0.00040 -0.00006 -0.00009 0.00002 0.00018 0.00012 0.00012 0.00008 0.00011 0.00011 0.00010 0.00012 0.00009 0.00012 0.00043 -0.00024 -0.00006 0.00028 -0.00034 0.00015 0.00022 -0.00006 0.00017 0.00005 -0.00020 0.00006 -0.00003 0.00005 0.00011 -0.00010 -0.00004 0.00001 -0.00003 -0.00004 -0.00001 0.00014 0.00009 -0.00021 0.00002 -0.00010 -0.00026 0.00036 -0.00004 0.00013 -0.00047 -0.00065 -0.00054 0.00015 -0.00003 0.00007 -0.00025 -0.00043 -0.00033 0.00038 0.00032 0.00036 -0.00007 -0.00013 -0.00009 0.00009 0.00003 0.00007 -0.00028 -0.00020 -0.00008 0.00027 0.00036 0.00047 0.00016 0.00024 0.00035 -0.00026 -0.00007 -0.00029 -0.00010 -0.00047 -0.00029 2.65981 1.88107 2.36457 2.94319 2.92258 2.94305 2.89918 2.08401 2.08856 2.08877 2.08583 2.08582 2.08832 2.08399 2.08878 2.08857 1.89833 1.92724 1.91268 1.89756 1.92728 1.90068 1.89786 1.93860 1.94078 1.90669 1.89392 1.89716 1.88543 1.94146 1.94141 1.91243 1.87612 1.89553 1.89557 1.93866 1.90673 1.94080 1.89714 1.89387 1.88539 2.10922 1.95154 2.22242 0.00005 -3.14136 -3.12854 -1.01739 1.06204 1.02789 3.13903 -1.06472 -1.04431 1.06684 -3.13692 3.12796 1.03702 -1.05912 -1.03711 -3.12804 1.05900 1.04561 -1.04532 -3.14146 -1.02800 1.06464 -3.13913 3.12845 -1.06210 1.01731 1.04401 3.13666 -1.06712 1.04149 -2.09990 -3.14095 0.00084 -1.04000 2.10180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000046 0.001159 0.000345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.291316e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 17 7 4 5 6 7 8 9 10 11 12 13 14 15 16 1.4072 0.9954 1.2515 1.5575 1.5466 1.5574 1.5341 1.1027 1.1052 1.1053 1.1037 1.1037 1.105 1.1027 1.1053 1.1052 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 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 7 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 17 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 3 3 108.7416 110.4364 109.5917 108.7063 110.444 108.8926 108.7265 111.0771 111.1889 109.2424 108.525 108.6958 108.0286 111.2343 111.2286 109.5803 107.4958 108.6053 108.6102 111.0792 109.2477 111.1913 108.6931 108.5225 108.0237 120.8551 111.8301 127.3148 -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 = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 17 17 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 2 3 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 0.0051 -179.9942 -179.2253 -58.2551 60.8813 58.8852 179.8553 -61.0082 -59.82 61.1502 -179.7133 179.1967 59.3983 -60.7037 -59.4178 -179.2162 60.6818 59.9042 -59.8942 -179.9962 -58.884 61.0108 -179.8541 179.231 -60.8742 58.2609 59.8086 179.7034 -61.1615 59.6878 -120.3115 -179.9468 0.0539 -59.5602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0523 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:17OO1CCCCC3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.268186 0.000000 2.390250 2.449787 0.000000 2.884536 3.476288 1.534336 0.000000 3.713974 2.785848 1.534322 2.519942 0.000000 2.879002 3.482058 1.536879 2.500444 2.500797 0.000000 1.358149 1.223546 1.528080 2.500769 2.500307 2.501777 0.000000 2.619646 3.904506 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0.03250 -0.65721 -0.16250 0.49976 0.97422 -0.18730 0.23567 1.01093 0.31600 1.02635 0.23925 0.34480 0.92163 -0.08771 0.38505 -0.14737 1.23832 0.04549 0.19033 0.04177 0.19926 -0.73845 -0.21431 -0.24909 -0.06556 -0.54600 0.17405 -0.09887 0.15828 -0.35795 -0.44466 -0.67936 0.65334 -0.98219 1.03802 -0.55285 1.16608 -0.42616 0.23447 -0.81190 1.36853 -1.15083 0.32559 1.00956 0.03862 0.04945 -0.22499 -0.03962 -0.06348 -0.07564 0.11152 0.04892 -0.00314 0.02392 0.00035 -0.00004 0.00035 0.00005 0.00001 0.00001 0.00006 0.09335 -0.08940 -0.04458 -0.02147 0.08592 0.16325 -0.14078 0.01963 0.00286 -0.06777 0.05311 0.00071 0.09316 0.02525 -0.00550 0.00087 -0.10770 0.00831 0.01287 -0.00040 0.00975 0.00007 0.18715 0.05909 0.01158 -0.00462 0.00842 -0.05970 0.02003 0.05894 -0.01150 -0.00885 0.01087 0.00520 -0.04126 -0.07748 0.00088 -0.07301 -0.00056 0.01131 -0.02127 -0.00025 0.01671 0.00153 0.03358 0.00317 0.00127 -0.10239 -0.10304 0.09365 0.05801 -0.11923 0.12726 -0.24622 0.18944 0.00248 -0.23129 -0.00399 -0.63305 0.22913 -0.13353 0.54186 -0.03989 -0.66889 0.14505 0.00942 -0.02035 -0.33557 0.04306 -0.01604 -0.60686 -0.31766 0.01099 0.09587 -0.39902 -0.48302 -0.01282 0.00431 0.00007 -0.00304 0.00109 -0.02498 0.01539 0.00027 0.00000 -0.00067 0.00192 0.00031 0.00034 0.00055 0.00728 0.00484 -0.01752 -0.00858 0.03493 0.07201 -0.08092 0.02019 0.00077 -0.02423 0.04418 0.00038 0.05646 0.00780 -0.00180 0.00106 -0.09970 0.00531 0.00628 -0.00034 0.03576 0.00026 1.33723 0.52104 -0.12083 -0.06164 0.14160 -0.52849 0.39458 0.27681 -0.03345 0.10654 -0.08299 0.03039 -0.21998 -0.47433 0.00899 -0.55900 0.01838 -0.07938 -0.39027 -0.00634 0.09949 -0.02222 -0.44029 -0.06713 -0.03123 -0.36141 -0.95879 -0.27193 -0.02362 0.07144 0.12013 0.02525 0.11269 -0.00596 0.52207 0.01751 1.74593 -0.51223 -0.25780 -0.67049 0.04952 0.91083 0.20403 -0.03323 0.60398 -0.41603 0.05782 -0.00837 -0.32907 -0.35038 0.03890 -0.41112 0.23633 0.48413 -0.00682 -0.07776 -0.00041 -0.01206 -0.06931 0.00078 -0.00969 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 C 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 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.13228 0.85944 0.95004 0.87004 1.06117 1.15149 1.26767 0.25303 0.35199 0.51043 1.13248 0.85921 0.97508 0.83503 1.24479 1.14260 1.01314 0.35396 0.28639 0.36632 1.17433 0.81402 0.73296 0.46253 0.83249 0.88985 0.87437 0.04925 -0.02141 -0.00890 1.17423 0.81428 0.72636 0.69541 0.92165 0.91947 0.88031 0.21669 0.20968 0.15164 1.17422 0.81428 0.72517 0.69639 0.91584 0.87067 0.93496 0.20080 0.12687 0.24480 1.17423 0.81427 0.72632 0.69500 0.92068 0.91995 0.87920 0.21602 0.21156 0.15109 1.17462 0.81386 0.80983 0.21662 0.93714 0.80403 0.71232 0.13357 0.06959 0.19129 0.51265 0.24716 0.51463 0.26496 0.51344 0.26776 0.51277 0.25905 0.51295 0.25835 0.51427 0.27760 0.51289 0.24719 0.51352 0.26803 0.51470 0.26535 0.47828 0.14349 -0.6896 1.6107 0.0140 1.7522 -39.5572 -47.1076 -42.5359 5.0800 0.0693 -0.0718 3.5097 -4.0407 0.5310 5.0800 0.0693 -0.0718 27.5412 0.5202 -0.0898 2.1276 14.3665 0.1693 6.7399 -2.4418 -0.0123 0.0249 -385.9897 -310.4704 -213.4654 32.9402 0.6268 0.4549 0.0114 0.0625 0.0776 -127.6042 -113.2774 -86.0871 0.1175 0.1125 -1.8250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:17OO1CCCCC3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.313657 0.000000 2.437061 2.499461 0.000000 2.911214 3.527854 1.557498 0.000000 3.770270 2.832442 1.546611 2.549507 0.000000 2.910288 3.528886 1.557382 2.545178 2.549529 0.000000 1.407235 1.251490 1.534087 2.512333 2.506376 2.512558 0.000000 2.591051 3.912334 2.208434 1.102747 3.515953 2.789837 2.765892 0.000000 3.294947 3.511221 2.211665 1.105157 2.797432 3.519169 2.779501 1.792159 0.000000 3.918394 4.459758 2.186810 1.105286 2.788881 2.780381 3.472633 1.794184 1.788611 0.000000 4.076307 2.783720 2.201525 3.520248 1.103719 2.803940 2.763371 4.377287 3.815418 3.805866 0.000000 4.076679 2.782913 2.201445 2.803616 1.103710 3.520177 2.763199 3.816529 2.597883 3.151313 1.780122 0.000000 4.600312 3.928069 2.181430 2.789684 1.105043 2.789576 3.469694 3.804416 3.138794 2.572547 1.793759 1.793807 0.000000 2.590025 3.913300 2.208349 2.789822 3.515963 1.102736 2.766120 2.580217 3.811650 3.133277 3.816830 4.377173 3.804318 0.000000 3.917727 4.460605 2.186777 2.780453 2.788946 1.105287 3.472828 3.133365 3.796863 2.557410 3.151672 3.805811 2.572477 1.794146 0.000000 3.293568 3.513093 2.211594 3.519212 2.797561 1.105158 2.779922 3.811678 4.386070 3.796821 2.598355 3.815561 3.138702 1.792123 1.788556 0.000000 0.995424 2.372575 3.298482 3.806379 4.471492 3.805899 1.967570 3.481007 4.016699 4.854415 4.650200 4.650430 5.397904 3.480508 4.854057 4.015949 0.000000 3.2059601 2.3048429 1.9194943 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1927 LenP2D= 7317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.16D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -346.300309150195 -346.387868033450 -0.087558883255 -346.462502072502 -0.074634039052 -345.868862394940 0.593639677562 -346.487309922020 -0.618447527080 -346.550083135285 -0.062773213265 -346.551591954546 -0.001508819261 -346.551685784139 -0.000093829593 -346.551692428625 -0.000006644486 -346.551634009615 0.000058419010 -346.551633984953 0.000000024662 -346.551634051370 -0.000000066416 -346.551634062030 -0.000000010661 -346.551634063765 -0.000000001734 -346.551634063795 -0.000000000030 -346.551634063801 -0.000000000006 -346.551634064 16 3.452616994750e+02 -1.466178535911e+03 4.463724308243e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9352708. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71308422e-01 6.33702511e-01 5.51720798e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002266805 0.031287816 0.000319908 0.027279132 -0.035182713 -0.000203320 -0.008449763 -0.000587094 0.003075791 0.002422656 0.004163332 -0.008407252 0.002675118 -0.005069004 -0.001980827 0.003277329 0.005982417 0.007656751 -0.034204616 0.004250056 -0.000319465 0.002442714 0.004820605 0.001395321 0.000850011 -0.003269303 -0.006039205 -0.006039345 -0.001661058 0.001447585 0.002348713 -0.002586812 0.003833594 0.002267412 -0.003243457 -0.003932976 -0.005941279 0.003078512 0.000038961 0.002365230 0.005008222 -0.001095466 -0.005909769 -0.001836096 -0.001582898 0.000832428 -0.003408404 0.005795289 0.011517226 -0.001747022 -0.000001790 0.035182713 0.009850621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -346.556012093626 -346.556185486452 -0.000173392826 -346.556181224044 0.000004262408 -346.556186953693 -0.000005729649 -346.556143522164 0.000043431529 -346.556143174698 0.000000347466 -346.556143626897 -0.000000452199 -346.556143648339 -0.000000021442 -346.556143658090 -0.000000009750 -346.556143658700 -0.000000000610 -346.556143658707 -0.000000000007 -346.556143658706 0.000000000002 -346.556143659 12 3.448648071877e+02 -1.457332445176e+03 4.422182121844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9351839. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 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 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 -18.808359 -18.765524 -10.032753 -9.935651 -9.891696 -9.891668 -9.884850 -1.014370 -0.933185 -0.751445 -0.623996 -0.621514 -0.595134 -0.505795 -0.433833 -0.417455 -0.411016 -0.383568 -0.373487 -0.358110 -0.341450 -0.337387 -0.322184 -0.314155 -0.295410 -0.294105 -0.274108 -0.228465 -0.050941 0.036219 0.086297 0.109859 0.119318 0.120188 0.127532 0.152997 0.160386 0.161288 0.171007 0.171189 0.205863 0.209103 0.223472 0.238533 0.239618 0.284145 0.284394 0.287170 0.306998 0.324935 0.348550 0.365125 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0.02906 -0.00454 -0.72458 0.33068 -0.01962 -0.00122 0.00020 0.07679 0.00012 -0.47910 -0.00100 0.00106 0.08157 -1.02252 -0.25484 0.08450 0.00031 0.17519 0.12566 0.02761 -0.00065 0.53138 -0.01150 1.62551 -0.71641 0.02827 -0.66738 0.00157 0.81704 0.24637 0.00047 0.67651 -0.38156 0.00081 0.00005 -0.29317 -0.36166 0.00111 -0.41894 0.22697 0.43373 -0.00732 -0.07133 0.00011 -0.02395 -0.06840 -0.00334 -0.00589 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 C 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 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.13237 0.85937 0.95298 0.89293 1.04466 1.13168 1.26717 0.26231 0.36643 0.52029 1.13254 0.85916 0.97771 0.84986 1.22564 1.13846 1.01115 0.35344 0.30443 0.37357 1.17438 0.81402 0.73132 0.48567 0.82120 0.88433 0.86611 0.05450 -0.01983 -0.00154 1.17427 0.81430 0.72548 0.70571 0.91578 0.91481 0.87039 0.21076 0.20955 0.15009 1.17425 0.81430 0.72437 0.70471 0.91189 0.86302 0.93141 0.19881 0.12362 0.24378 1.17427 0.81430 0.72548 0.70570 0.91554 0.91493 0.87057 0.21046 0.20973 0.15022 1.17474 0.81382 0.81137 0.25853 0.92483 0.78372 0.69392 0.12157 0.06537 0.19727 0.50925 0.24901 0.51051 0.27077 0.50983 0.27648 0.50959 0.26297 0.50959 0.26294 0.51046 0.28522 0.50925 0.24897 0.50983 0.27651 0.51051 0.27079 0.47341 0.15011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.430188 -0.225954 0.189833 -0.691146 -0.690179 -0.691190 0.154854 0.241734 0.218719 0.213691 0.227433 0.227466 0.204320 0.241777 0.213654 0.218697 0.376478 0.00000 -3.88436378e-01 5.54797321e-01 -1.86174064e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9873 1.4102 -0.0005 1.7214 -40.1311 -47.2786 -42.5507 4.7794 0.0115 0.0067 3.1890 -3.9584 0.7694 4.7794 0.0115 0.0067 26.1453 -1.0621 -0.3052 1.6052 13.8795 -0.0517 6.3161 -2.9086 -0.1187 0.0449 -395.7995 -319.1903 -217.3923 31.2542 0.0201 -1.6851 -0.1068 -0.2762 -0.1212 -131.7953 -116.3713 -88.0987 0.0921 -0.0963 -1.8603 0 -346.5561437 4.138E-9 8.868E-5 2.3709624,-2.9429925,0.5720301,3.5533822,0.0085583,0.0049922 C01 [X(C5H10O2)] -0.3884364 0.5547973 -0.0001862 @ 0.000087969 0.000113294 -0.000004670 -0.000138268 0.000249588 -0.000004803 -0.000021801 0.000090007 -0.000032649 -0.000031125 -0.000069269 0.000074523 0.000003140 0.000072581 0.000004271 -0.000036981 -0.000055803 -0.000043335 0.000136772 -0.000475162 0.000019707 0.000029700 0.000039853 -0.000009770 0.000011759 0.000000688 -0.000053205 -0.000035074 -0.000000723 -0.000007219 0.000011344 -0.000025725 0.000029282 0.000007269 -0.000031292 -0.000029475 -0.000042528 0.000013975 -0.000002994 0.000032575 0.000040137 0.000011982 -0.000037544 -0.000003852 -0.000001631 0.000016641 -0.000002188 0.000051525 0.000006151 0.000043890 -0.000001539 92.0523 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:17OO1CCCCC3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000006417 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:17OO1CCCCC3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5867.inp" -scrdir="/scratch/" chk=000006417-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000505 0.000101 0.010133 0.003954 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.668085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 323.6932756708 90 208 90 28 28 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:17OO1CCCCC3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.313657 0.000000 2.437062 2.499462 0.000000 2.911214 3.527854 1.557498 0.000000 3.770270 2.832442 1.546611 2.549507 0.000000 2.910289 3.528886 1.557382 2.545178 2.549529 0.000000 1.407235 1.251491 1.534087 2.512333 2.506376 2.512558 0.000000 2.591051 3.912334 2.208434 1.102747 3.515953 2.789837 2.765892 0.000000 3.294947 3.511221 2.211666 1.105157 2.797433 3.519169 2.779502 1.792159 0.000000 3.918394 4.459757 2.186810 1.105286 2.788881 2.780381 3.472633 1.794184 1.788610 0.000000 4.076307 2.783720 2.201525 3.520248 1.103719 2.803940 2.763372 4.377286 3.815417 3.805865 0.000000 4.076679 2.782914 2.201446 2.803616 1.103710 3.520177 2.763199 3.816528 2.597883 3.151312 1.780121 0.000000 4.600312 3.928070 2.181430 2.789684 1.105043 2.789576 3.469694 3.804416 3.138794 2.572546 1.793759 1.793806 0.000000 2.590026 3.913301 2.208349 2.789823 3.515963 1.102736 2.766121 2.580217 3.811650 3.133277 3.816831 4.377174 3.804319 0.000000 3.917728 4.460605 2.186777 2.780454 2.788946 1.105288 3.472829 3.133365 3.796863 2.557409 3.151672 3.805811 2.572477 1.794147 0.000000 3.293568 3.513093 2.211593 3.519212 2.797560 1.105158 2.779922 3.811678 4.386070 3.796820 2.598355 3.815561 3.138702 1.792123 1.788557 0.000000 0.995424 2.372575 3.298483 3.806379 4.471491 3.805899 1.967570 3.481007 4.016699 4.854415 4.650200 4.650430 5.397904 3.480508 4.854057 4.015948 0.000000 C5H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:4.3,7.1/rA:17OO1CCCCC3HHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;; 3.2059604 2.3048425 1.9194941 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= 1953 NPrTT= 9768 LenC2= 1927 LenP2D= 7317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.16D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -346.311873442884 -346.394612844250 -0.082739401366 -346.450134802317 -0.055521958066 -345.944325258497 0.505809543819 -346.509854032386 -0.565528773889 -346.551539940374 -0.041685907988 -346.555880214371 -0.004340273997 -346.556192643400 -0.000312429029 -346.556202020858 -0.000009377458 -346.556133306377 0.000068714481 -346.556133312343 -0.000000005966 -346.556133381543 -0.000000069199 -346.556133404718 -0.000000023176 -346.556133416207 -0.000000011489 -346.556133416617 -0.000000000410 -346.556133416628 -0.000000000011 -346.556133416623 0.000000000005 -346.556133417 17 3.448648807744e+02 -1.457332548990e+03 4.422182591286e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9352531. IVT= 44656 IEndB= 44656 NGot= 2818572288 MDV= 2810141073 LenX= 2810141073 LenY= 2810132532 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9348823. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.21D-15 1.85D-09 XBig12= 7.82D+01 5.48D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.21D-15 1.85D-09 XBig12= 2.87D+01 1.73D+00. 51 vectors produced by pass 2 Test12= 3.21D-15 1.85D-09 XBig12= 3.54D-02 4.38D-02. 51 vectors produced by pass 3 Test12= 3.21D-15 1.85D-09 XBig12= 7.20D-06 3.67D-04. 22 vectors produced by pass 4 Test12= 3.21D-15 1.85D-09 XBig12= 5.01D-10 3.35D-06. 2 vectors produced by pass 5 Test12= 3.21D-15 1.85D-09 XBig12= 2.69D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 228 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.062 0.462 62.923 -0.001 -0.002 52.135 97.615 6.251 116.709 -0.004 -0.005 76.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT234.100S 2017-04-14T12:41:34.000+02:00 -18.80836 -18.76552 -10.03275 -9.93565 -9.89169 -9.89166 -9.88485 -1.01437 -0.93318 -0.75144 -0.62399 -0.62152 -0.59513 -0.50579 -0.43383 -0.41745 -0.41101 -0.38357 -0.37348 -0.35811 -0.34145 -0.33738 -0.32219 -0.31415 -0.29541 -0.29411 -0.27411 -0.22846 -0.05094 0.03622 0.08630 0.10985 0.11932 0.12019 0.12753 0.15300 0.16039 0.16131 0.17104 0.17119 0.20586 0.20910 0.22347 0.23853 0.23959 0.28414 0.28440 0.28718 0.30699 0.32494 0.34856 0.36512 0.37979 0.38744 0.40841 0.44137 0.47666 0.49057 0.51298 0.54302 0.60316 0.65226 0.67692 0.72367 0.80426 0.81007 0.85286 0.87749 0.93877 0.94491 0.98985 1.04513 1.07546 1.08595 1.12628 1.13586 1.15137 1.18162 1.25140 1.25626 1.30265 1.58232 1.71051 22.39341 22.55495 22.62223 22.63640 22.66507 41.45566 41.53839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.430168 -0.225956 0.189566 -0.691031 -0.690050 -0.691071 0.154859 0.241733 0.218705 0.213678 0.227408 0.227443 0.204301 0.241776 0.213640 0.218682 0.376486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.053682 -0.225956 0.189566 -0.016915 -0.030899 -0.016973 0.154859 0.00000 -3.28644410e-01 -5.92069216e-01 2.57634274e-04 6.40618721e+01 4.62185440e-01 6.29232012e+01 -6.67736952e-04 -1.69186324e-03 5.21352728e+01 -21.3619 -8.0490 -0.0008 -0.0006 -0.0005 16.5741 40.5969 175.6295 214.3107 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 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 40.3182 175.5954 214.3014 241.1370 253.7871 259.1348 332.8203 344.6878 361.5801 489.9505 538.0431 596.7327 687.3144 729.8688 847.3006 932.9268 942.0627 953.5483 1007.2392 1024.0485 1052.0951 1206.5183 1208.8498 1243.6904 1297.5272 1372.8684 1382.0270 1406.8689 1452.7727 1464.9508 1469.8568 1474.0448 1478.5693 1497.9564 1649.7522 2984.3349 2985.5681 2992.4448 3077.7304 3080.8858 3091.5488 3095.6696 3101.1803 3104.7236 3516.0693 6.2073 1.0506 1.4969 2.3089 1.1931 1.4963 2.6344 3.0508 2.2382 3.8300 3.6037 1.1853 3.9273 5.0304 2.4348 1.7330 1.5987 1.2021 1.8991 1.4169 1.8787 2.8849 1.9991 2.6291 2.7973 1.1792 1.2001 1.2137 1.0490 1.0485 1.0477 1.0486 1.0546 1.0705 8.5346 1.0348 1.0353 1.0359 1.1006 1.0999 1.1000 1.1002 1.1001 1.0997 1.0640 0.0059 0.0191 0.0405 0.0791 0.0453 0.0592 0.1719 0.2136 0.1724 0.5417 0.6147 0.2487 1.0931 1.5789 1.0299 0.8887 0.8359 0.6440 1.1352 0.8754 1.2253 2.4743 1.7212 2.3960 2.7747 1.3095 1.3505 1.4154 1.3044 1.3257 1.3336 1.3424 1.3584 1.4153 13.6858 5.4300 5.4369 5.4653 6.1425 6.1511 6.1942 6.2121 6.2337 6.2453 7.7501 0.3113 0.0477 0.1235 0.3043 0.0487 0.0184 1.5660 8.0418 1.0200 15.0431 13.8616 123.3900 8.6152 28.2102 7.8268 3.1151 4.2767 0.0956 142.4147 0.2183 145.1751 7.2343 8.7759 1.5601 17.0141 17.2021 15.0494 14.6323 0.0039 0.0267 2.2300 13.9284 15.3660 31.1978 231.6905 34.1544 15.0297 22.8053 13.6801 20.9885 47.8003 20.1478 14.5628 40.0304 19.3651 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.35 0.00 0.00 -0.39 0.00 0.00 0.03 -0.02 -0.16 -0.09 0.00 0.00 0.18 0.02 0.16 -0.09 0.00 0.00 -0.01 -0.03 -0.17 -0.20 -0.03 -0.29 -0.01 -0.03 -0.14 -0.12 0.05 0.12 0.28 -0.05 -0.12 0.28 0.00 0.00 0.11 0.03 0.16 -0.20 0.03 0.14 -0.12 0.03 0.29 -0.01 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.19 0.10 0.15 -0.32 0.11 0.01 0.01 -0.27 -0.18 -0.29 -0.14 -0.16 0.29 0.14 -0.16 0.00 0.00 0.39 -0.19 -0.10 0.15 -0.01 0.27 -0.18 0.32 -0.11 0.01 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.07 0.10 -0.01 -0.04 0.00 0.00 -0.03 -0.10 0.01 -0.04 0.00 0.00 -0.02 0.01 -0.06 -0.15 0.30 -0.08 -0.06 0.08 0.10 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