Gaussian 09 GINC-KIMIK2132 CBGUSER 000061774 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:5,8,3,7,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:16OO1C3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s1s2s4;s1;s7;s3;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14709.inp" -scrdir="/scratch/" chk=000061774.chk nprocshared=8 mem=31GB #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 000061774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 5 7 7 8 8 6 7 6 4 5 9 6 10 11 12 13 8 14 15 16 1.3674 1.3816 1.2215 1.3394 1.4936 1.0867 1.4813 1.0849 1.0946 1.0943 1.0942 1.3347 1.0822 1.0841 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 6 3 3 3 11 11 12 1 1 2 1 1 8 7 7 15 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 7 5 9 9 6 10 10 11 12 13 12 13 13 2 4 4 8 14 14 15 16 16 113.955 123.3668 120.6126 116.0207 120.007 121.3649 118.628 112.3035 109.8956 109.8936 108.1559 108.1628 108.3243 128.0409 107.0478 124.9102 124.9677 112.0931 122.9335 120.5738 121.0154 118.4108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 5 5 9 9 4 4 4 9 9 9 3 3 10 10 1 1 14 14 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 6 6 7 7 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 2 4 8 14 6 10 6 10 11 12 13 11 12 13 1 2 1 2 15 16 15 16 -0.005 179.6298 119.9942 -60.8519 -179.9683 -0.0019 0.0193 179.9858 -0.0024 -120.4423 120.4449 -179.9905 59.5696 -59.5433 -179.6921 -0.0428 0.3405 179.9898 179.5409 -0.4915 0.475 -179.5574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 1980 LenP2D= 7189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.91D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00794 0.00851 0.01012 0.01667 0.02003 0.02143 0.02753 0.02877 0.02994 0.03358 0.05789 0.07103 0.07358 0.12737 0.14842 0.16000 0.16007 0.16015 0.16027 0.16068 0.16328 0.20929 0.21967 0.22226 0.22981 0.25912 0.27562 0.33157 0.34256 0.34325 0.34383 0.35068 0.35328 0.35459 0.35511 0.36623 0.38424 0.39867 0.49476 0.58493 0.59177 0.81668 RFO step: Lambda=-4.80451848D-07. 1 2 0.00113905 0.00000086 0.00000056 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.70008 2.67858 2.36714 2.57711 2.84097 2.07987 2.78471 2.06828 2.08429 2.09319 2.09322 2.55214 2.07086 2.06534 2.06714 2.05406 2.18521 2.04897 2.04901 2.11009 2.13495 2.03815 1.95926 1.92984 1.92971 1.89356 1.89354 1.85438 2.14086 1.90489 2.23744 2.09185 2.00279 2.18855 2.08769 2.12694 2.06855 0.00065 -3.14026 3.13978 -0.00195 -3.14147 -0.00008 0.00033 -3.14146 -0.00186 -2.11911 2.11528 3.13952 1.02226 -1.02653 3.14069 -0.00017 -0.00072 -3.14158 -3.14079 -0.00027 0.00096 3.14147 -0.00022 -0.00011 0.00040 0.00005 -0.00004 -0.00001 0.00013 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00005 0.00003 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00007 0.00012 -0.00005 0.00005 -0.00012 0.00007 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00016 -0.00003 0.00008 0.00000 0.00000 0.00003 -0.00012 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00003 0.00000 0.00008 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00008 0.00021 -0.00012 -0.00007 0.00009 -0.00002 -0.00001 0.00021 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00014 -0.00009 0.00014 -0.00006 -0.00017 0.00002 -0.00008 -0.00080 -0.00038 0.00050 0.00006 -0.00009 -0.00003 0.00031 -0.00001 -0.00007 -0.00004 -0.00003 0.00007 -0.00006 0.00000 -0.00006 0.00029 0.00010 -0.00032 0.00022 0.00011 -0.00015 0.00004 0.00005 -0.00001 -0.00001 0.00004 0.00004 -0.00012 -0.00024 0.00055 -0.00031 0.00023 -0.00049 0.00026 -0.00021 0.00024 -0.00003 0.00022 -0.00031 0.00181 0.00163 0.00002 0.00005 0.00003 0.00005 0.00001 -0.00006 0.00010 0.00001 -0.00007 0.00009 0.00038 -0.00020 0.00035 -0.00022 -0.00086 0.00030 -0.00065 0.00051 -0.00096 -0.00041 0.00058 0.00006 -0.00009 -0.00001 0.00019 0.00001 -0.00005 -0.00002 -0.00002 0.00011 -0.00008 0.00002 -0.00006 0.00037 0.00011 -0.00036 0.00025 0.00008 -0.00011 0.00003 0.00003 -0.00002 -0.00003 0.00006 0.00007 -0.00011 -0.00021 0.00055 -0.00034 0.00015 -0.00029 0.00014 -0.00028 0.00033 -0.00005 0.00021 -0.00010 0.00186 0.00160 0.00001 0.00004 0.00003 0.00006 0.00002 -0.00006 0.00011 0.00001 -0.00008 0.00009 0.00028 -0.00005 0.00025 -0.00008 -0.00092 0.00014 -0.00063 0.00042 2.69912 2.67817 2.36771 2.57716 2.84088 2.07986 2.78490 2.06828 2.08425 2.09317 2.09321 2.55225 2.07078 2.06537 2.06708 2.05443 2.18531 2.04861 2.04926 2.11017 2.13483 2.03819 1.95929 1.92982 1.92968 1.89362 1.89360 1.85427 2.14065 1.90544 2.23710 2.09199 2.00250 2.18869 2.08741 2.12727 2.06850 0.00087 -3.14036 -3.14154 -0.00034 -3.14146 -0.00004 0.00036 -3.14140 -0.00183 -2.11917 2.11539 3.13953 1.02219 -1.02643 3.14097 -0.00023 -0.00046 3.14152 3.14148 -0.00014 0.00033 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000072 0.003693 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.507093e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 5 5 5 7 7 8 8 6 7 6 4 5 9 6 10 11 12 13 8 14 15 16 1.4288 1.4174 1.2526 1.3637 1.5034 1.1006 1.4736 1.0945 1.103 1.1077 1.1077 1.3505 1.0959 1.0929 1.0939 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 4 4 5 3 3 6 3 3 3 11 11 12 1 1 2 1 1 8 7 7 15 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 7 5 9 9 6 10 10 11 12 13 12 13 13 2 4 4 8 14 14 15 16 16 117.6892 125.2031 117.3971 117.3998 120.899 122.3234 116.7776 112.2576 110.5719 110.5642 108.4927 108.4916 106.2482 122.6624 109.1419 128.1957 119.854 114.7512 125.3948 119.6158 121.8648 118.5194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 7 7 6 6 5 5 9 9 4 4 4 9 9 9 3 3 10 10 1 1 14 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 6 6 7 7 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 2 4 8 14 6 10 6 10 11 12 13 11 12 13 1 2 1 2 15 16 15 0.0374 -179.9237 -180.1039 -0.1116 -179.9932 -0.0044 0.0191 -179.9921 -0.1063 -121.4162 121.1967 179.8814 58.5715 -58.8156 179.9484 -0.0099 -0.041 180.0007 180.0462 -0.0157 0.0548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:5,8,3,7,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:16OO1C3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s1s2s4;s1;s7;s3;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.328260 0.000000 3.549658 2.854628 0.000000 2.291723 2.399519 1.339369 0.000000 4.782563 4.348182 1.493560 2.495012 0.000000 1.367450 1.221550 2.443919 1.481336 3.849836 0.000000 1.381606 2.697948 4.725387 3.571898 6.059799 2.304977 0.000000 2.409133 3.700242 5.738451 4.576223 7.036896 3.379939 1.334696 0.000000 3.966380 2.567120 1.086670 2.111180 2.198996 2.656395 4.930876 5.947878 0.000000 2.428136 3.333041 2.117417 1.084877 2.744327 2.216140 3.809434 4.712330 3.082893 0.000000 4.781548 4.871976 2.160977 2.647746 1.094617 4.124463 6.138735 7.062862 3.106228 2.438224 0.000000 5.439546 4.830538 2.130870 3.201561 1.094299 4.456263 6.673684 7.757162 2.546105 3.497766 1.772619 0.000000 5.441600 4.830253 2.130784 3.201492 1.094218 4.455910 6.677588 7.542341 2.545878 3.497698 1.772631 1.774181 0.000000 2.050505 2.699217 4.980550 3.954815 6.362862 2.615335 1.082159 2.126728 5.046843 4.325077 6.538312 6.825209 7.053112 0.000000 3.381957 4.372953 6.672988 5.556812 8.021495 4.262667 2.104403 1.084059 6.782907 5.751614 8.095934 8.700114 8.526235 2.474572 0.000000 2.692861 4.174757 5.831067 4.654415 7.014190 3.688050 2.109098 1.084235 6.147872 4.646325 6.945552 7.843561 7.427855 3.087899 1.862582 0.000000 7.2215602 0.8891523 0.8200641 -9.90868 -9.90339 -9.89980 -1.04568 -0.96093 -0.74712 -0.71471 -0.65701 -0.59855 -0.51486 -0.50077 -0.47108 -0.43714 -0.42304 -0.39233 -0.38838 -0.38070 -0.37214 -0.35165 -0.33040 -0.32432 -0.28118 -0.24431 -0.23901 -0.23103 -0.07972 -0.02860 0.03221 0.09456 0.09941 0.11287 0.12078 0.12694 0.13207 0.15762 0.16144 0.17175 0.19957 0.21238 0.23633 0.24493 0.24867 0.25668 0.26912 0.29151 0.29472 0.30479 0.32155 0.32556 0.34815 0.36263 0.38811 0.39247 0.41673 0.43984 0.46792 0.47949 0.49283 0.54577 0.56184 0.60050 0.63861 0.68894 0.72603 0.74697 0.80924 0.83072 0.85107 0.86464 0.87133 0.90530 0.95764 0.99773 1.05424 1.06483 1.08721 1.16061 1.19036 1.29146 1.30566 1.35914 1.61760 1.73396 22.31912 22.38298 22.48888 22.60802 22.65270 22.71398 41.49409 41.54467 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 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 -18.82055 -18.76033 -10.02935 -9.96149 -9.92297 -9.90868 -9.90339 -9.89980 -1.04568 -0.96093 -0.74712 -0.71471 -0.65701 -0.59855 -0.51486 -0.50077 -0.47108 -0.43714 -0.42304 -0.39233 -0.38838 -0.38070 -0.37214 -0.35165 -0.33040 -0.32432 -0.28118 -0.24431 -0.23901 -0.23103 -0.07972 -0.02860 0.03221 0.09456 0.09941 0.11287 0.12078 0.12694 0.13207 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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 1.13229 0.85934 0.95113 0.87049 1.01545 1.19221 1.26285 0.14100 0.36372 0.45230 1.13248 0.85920 0.97648 0.83329 1.30699 1.06463 1.02806 0.43539 0.20282 0.37016 1.17449 0.81410 0.76862 0.46280 0.92408 0.95519 0.69247 -0.01520 0.09820 0.20228 1.17437 0.81408 0.75885 0.49647 0.90144 0.93713 0.79706 0.05693 0.16323 0.25358 1.17417 0.81434 0.72873 0.70015 0.89535 0.92561 0.92913 0.14991 0.20367 0.21159 1.17454 0.81402 0.80901 0.19356 0.87927 0.86301 0.74762 0.08948 0.06876 0.15352 1.17443 0.81414 0.77748 0.37190 0.78857 0.84877 0.92671 -0.01471 0.14380 0.16583 1.17439 0.81432 0.75603 0.54652 0.92405 0.84769 0.86936 0.16332 0.26092 0.17237 0.51630 0.22115 0.51586 0.22323 0.51385 0.25477 0.50982 0.25461 0.50977 0.25444 0.51952 0.24433 0.51261 0.25049 0.51208 0.25538 1.0973 1.4244 -0.0587 1.7990 -34.0946 -51.7099 -47.0784 0.7687 0.1326 1.9063 10.1997 -7.4156 -2.7841 0.7687 0.1326 1.9063 -8.0066 4.7010 -2.0336 4.2685 -7.0135 3.8257 -5.5687 -1.9781 -0.2541 -5.8109 -1412.0668 -195.3438 -80.4257 5.8104 -10.5154 -6.8047 -2.3273 5.1939 0.3285 -299.7038 -271.9675 -44.4721 13.6787 -1.8389 -6.5775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:5,8,3,7,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:16OO1C3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s1s2s4;s1;s7;s3;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.354246 0.000000 3.651437 2.954335 0.000000 2.365137 2.454264 1.363746 0.000000 4.907605 4.457639 1.503378 2.546323 0.000000 1.428819 1.252634 2.468867 1.473605 3.890699 0.000000 1.417445 2.770773 4.879730 3.690030 6.230055 2.435747 0.000000 2.395611 4.120762 6.039577 4.759095 7.296134 3.676853 1.350536 0.000000 4.025782 2.622300 1.100620 2.110100 2.234824 2.642600 5.045663 6.317603 0.000000 2.463580 3.370798 2.157285 1.094484 2.831940 2.196058 3.881022 4.703200 3.105949 0.000000 4.918490 4.988497 2.175501 2.708932 1.102961 4.176800 6.315657 7.232495 3.144074 2.541675 0.000000 5.584341 4.952631 2.158091 3.270729 1.107670 4.513980 6.865212 7.957890 2.594059 3.605780 1.794011 0.000000 5.582426 4.952497 2.158006 3.269496 1.107686 4.513067 6.863061 7.954776 2.595371 3.603699 1.794011 1.772145 0.000000 2.123843 2.352536 4.987636 3.997756 6.440146 2.554502 1.095850 2.176987 4.910415 4.450991 6.704482 7.011964 7.010684 0.000000 3.389784 4.775748 6.981375 5.746974 8.293058 4.550900 2.115966 1.092932 7.156811 5.766862 8.282836 8.933338 8.930065 2.526006 0.000000 2.650674 4.770410 6.221836 4.873700 7.328024 4.068869 2.140171 1.093881 6.674214 4.567968 7.099365 8.020989 8.017200 3.144610 1.879551 0.000000 6.9184719 0.8411555 0.7535124 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 1968 LenP2D= 7105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.04D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.132860625988 -383.078814585877 0.054046040111 -383.261029534558 -0.182214948681 -383.306672646007 -0.045643111449 -383.342400845712 -0.035728199705 -383.344567178046 -0.002166332333 -383.344698956101 -0.000131778055 -383.344728116458 -0.000029160357 -383.344732875868 -0.000004759410 -383.344815763863 -0.000082887995 -383.344815626339 0.000000137524 -383.344815851429 -0.000000225090 -383.344815855845 -0.000000004416 -383.344815858820 -0.000000002976 -383.344815858893 -0.000000000072 -383.344815858897 -0.000000000005 -383.344815858903 -0.000000000006 -383.344815859 17 3.820768700911e+02 -1.579074608518e+03 4.720318098995e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808736. IVT= 47574 IEndB= 47574 NGot= 4160749568 MDV= 4149860499 LenX= 4149860499 LenY= 4149850842 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31728864e-01 5.60384731e-01 -2.30905153e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011519657 0.022535165 0.007419097 -0.017683230 -0.043127049 0.003144645 0.020132421 0.000227980 0.001679293 -0.013467952 -0.001085788 -0.001242408 -0.001664651 0.001896190 -0.000346337 0.055139177 0.033712044 -0.002142288 -0.025144766 -0.013004346 -0.013848143 -0.002656843 0.007374030 0.006179217 -0.004174344 -0.008434421 0.000503626 -0.002412456 0.006301379 -0.000813417 -0.000727703 0.005577786 -0.000633331 0.007304973 -0.003115780 -0.004078711 0.006549764 -0.002107317 0.005784898 -0.004433302 -0.008955525 -0.006208159 -0.005172528 -0.001817888 -0.002054533 -0.000068904 0.004023539 0.006656551 0.055139177 0.013928248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -383.361200319089 -383.361226710140 -0.000026391050 -383.361217699954 0.000009010185 -383.361227698455 -0.000009998501 -383.361228089039 -0.000000390584 -383.361228099878 -0.000000010839 -383.361228101237 -0.000000001359 -383.361228101255 -0.000000000018 -383.361228101264 -0.000000000010 -383.361228101267 -0.000000000003 -383.361228101 10 3.815182834389e+02 -1.563062166231e+03 4.644030550531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808736. IVT= 47574 IEndB= 47574 NGot= 4160749568 MDV= 4149860499 LenX= 4149860499 LenY= 4149850842 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= 4656 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 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 -18.817020 -18.764696 -10.033685 -9.961545 -9.936930 -9.922848 -9.910962 -9.900724 -1.014800 -0.941140 -0.746930 -0.705858 -0.659426 -0.586841 -0.514902 -0.498590 -0.472910 -0.418747 -0.404989 -0.396819 -0.390552 -0.383323 -0.365072 -0.355682 -0.330436 -0.314828 -0.306523 -0.247569 -0.237716 -0.218191 -0.094734 -0.022524 0.024134 0.078319 0.087848 0.105502 0.110874 0.125841 0.126512 0.150628 0.150679 0.172009 0.188913 0.205872 0.229268 0.239597 0.241255 0.255967 0.278742 0.284850 0.294129 0.301523 0.319442 0.336206 0.346675 0.353184 0.372029 0.382224 0.420070 0.430734 0.444577 0.449048 0.480541 0.533537 0.554429 0.571805 0.631971 0.680343 0.732180 0.762077 0.785636 0.792331 0.824816 0.863517 0.902078 0.925066 0.958427 1.031467 1.041605 1.070042 1.072442 1.163952 1.187796 1.256962 1.293906 1.321606 1.649610 1.713251 22.309193 22.370390 22.480885 22.596191 22.656245 22.691130 41.491448 41.537599 29.115339 29.117174 15.957622 15.958008 15.957014 15.954479 15.956456 15.956140 2.503243 2.816552 1.578384 1.686132 1.541964 1.717996 1.516039 1.464077 1.319116 1.761077 1.514932 1.520793 1.513851 1.009452 1.428872 1.369936 1.199239 1.783974 2.096640 1.436168 2.427873 1.580599 1.742716 1.513380 1.975739 2.570088 1.046147 1.157425 1.354308 1.224994 1.332808 0.901354 1.004628 2.013008 1.357152 1.200405 1.354275 1.281862 1.181630 1.260013 1.636140 1.597095 1.156511 1.332741 1.672169 1.647491 1.478655 1.965694 1.806452 1.577248 2.148320 2.569926 1.388186 1.344579 1.704752 2.994215 2.795688 3.103674 2.030536 2.730939 2.655867 2.518104 2.841566 2.686190 2.905745 3.045264 3.031219 2.820751 2.897917 2.537373 2.510997 2.654201 2.863742 2.579291 2.583558 2.860676 2.797663 2.716064 5.002523 5.372155 57.405477 57.392575 57.399816 57.389309 57.400995 57.391858 105.850468 105.841819 3.815182834389D+02 PT439.300S Sat Jun 3 08:19:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.240767 -0.209499 -0.077042 -0.353136 -0.732654 0.207218 0.003075 -0.528979 0.262546 0.260904 0.231384 0.235564 0.235780 0.236158 0.236901 0.232546 0.00000 -9.92285 -9.91096 -9.90072 -1.01480 -0.94114 -0.74693 -0.70586 -0.65943 -0.58684 -0.51490 -0.49859 -0.47291 -0.41875 -0.40499 -0.39682 -0.39055 -0.38332 -0.36507 -0.35568 -0.33044 -0.31483 -0.30652 -0.24757 -0.23772 -0.21819 -0.09473 -0.02252 0.02413 0.07832 0.08785 0.10550 0.11087 0.12584 0.12651 0.15063 0.15068 0.17201 0.18891 0.20587 0.22927 0.23960 0.24126 0.25597 0.27874 0.28485 0.29413 0.30152 0.31944 0.33621 0.34668 0.35318 0.37203 0.38222 0.42007 0.43073 0.44458 0.44905 0.48054 0.53354 0.55443 0.57181 0.63197 0.68034 0.73218 0.76208 0.78564 0.79233 0.82482 0.86352 0.90208 0.92507 0.95843 1.03147 1.04160 1.07004 1.07244 1.16395 1.18780 1.25696 1.29391 1.32161 1.64961 1.71325 22.30919 22.37039 22.48088 22.59619 22.65625 22.69113 41.49145 41.53760 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 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 -18.81702 -18.76470 -10.03369 -9.96155 -9.93693 -9.92285 -9.91096 -9.90072 -1.01480 -0.94114 -0.74693 -0.70586 -0.65943 -0.58684 -0.51490 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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 1.13238 0.85929 0.95320 0.89332 0.98975 1.20305 1.23111 0.16504 0.38913 0.46627 1.13253 0.85916 0.97732 0.85101 1.29652 1.04757 1.03226 0.45498 0.22396 0.37151 1.17454 0.81412 0.76892 0.48300 0.91799 0.93222 0.69599 -0.01487 0.09536 0.19762 1.17438 0.81411 0.75729 0.50529 0.89557 0.92390 0.80358 0.03881 0.17073 0.25153 1.17420 0.81437 0.72643 0.71542 0.88833 0.92068 0.92313 0.15494 0.20338 0.21172 1.17466 0.81400 0.81020 0.22964 0.85470 0.84199 0.74238 0.05822 0.06533 0.16124 1.17453 0.81421 0.78020 0.39295 0.77644 0.94270 0.80818 -0.05740 0.09738 0.22284 1.17438 0.81434 0.74928 0.58074 0.92629 0.92671 0.78019 0.16174 0.18434 0.27373 0.51018 0.23769 0.51045 0.22852 0.50976 0.25647 0.50394 0.25882 0.50392 0.25881 0.50599 0.23706 0.50947 0.26504 0.50805 0.25766 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.282563 -0.246812 -0.064894 -0.335191 -0.732590 0.247654 0.047965 -0.571745 0.252135 0.261027 0.233769 0.237232 0.237275 0.256954 0.225497 0.234287 0.00000 6.74571260e-01 5.76826121e-01 1.45861717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7146 1.4661 0.3707 2.2862 -32.7762 -49.9580 -50.0864 1.1036 0.0448 0.0660 11.4973 -5.6844 -5.8129 1.1036 0.0448 0.0660 -0.7113 12.7770 -4.9120 -3.3160 -1.8223 -1.2108 2.0802 -0.0338 2.8708 -1.5520 -1478.2871 -215.6691 -70.6048 -3.0214 8.0526 -6.2624 -19.9300 14.9589 -22.2641 -302.8506 -313.4209 -48.1322 3.1412 2.5866 -0.9919 0 -383.3612281 1.847E-9 1.236E-4 8.5479719,-4.226225,-4.3217469,0.8204713,0.0333349,0.0490472 C01 [X(C6H8O2)] 0.6745713 0.5768261 0.1458617 @ 0.000058484 -0.000305996 -0.000090648 -0.000046867 -0.000382318 -0.000127209 0.000143181 0.000025651 0.000001119 0.000066621 -0.000002836 -0.000022493 -0.000048021 0.000017237 0.000007266 -0.000224998 0.000563380 0.000206571 -0.000024036 0.000067873 0.000005450 -0.000003752 0.000040758 0.000056817 -0.000041451 0.000012446 0.000003060 0.000013821 -0.000006813 -0.000004760 0.000007866 -0.000028284 -0.000008893 0.000001188 -0.000009121 0.000017320 0.000004106 0.000001509 -0.000019282 0.000091939 0.000012458 0.000018986 0.000011377 0.000006574 -0.000030764 -0.000009459 -0.000012517 -0.000012541 104.063 AuxInfo=1/0/N:5,8,3,7,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:16OO1C3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s1s2s4;s1;s7;s3;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000061774 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:5,8,3,7,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:16OO1C3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s1s2s4;s1;s7;s3;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15645.inp" -scrdir="/scratch/" chk=000061774-Freq.chk nprocshared=8 mem=31GB #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 000061774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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| 0.000569 0.000126 0.008005 0.002676 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.095010e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 333.7796058432 96 224 96 30 30 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:5,8,3,7,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:16OO1C3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s1s2s4;s1;s7;s3;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.354245 0.000000 3.651438 2.954335 0.000000 2.365137 2.454264 1.363746 0.000000 4.907605 4.457639 1.503378 2.546323 0.000000 1.428819 1.252634 2.468867 1.473605 3.890699 0.000000 1.417445 2.770773 4.879731 3.690030 6.230055 2.435748 0.000000 2.395612 4.120762 6.039578 4.759095 7.296134 3.676854 1.350535 0.000000 4.025782 2.622300 1.100620 2.110101 2.234824 2.642600 5.045664 6.317604 0.000000 2.463580 3.370798 2.157285 1.094485 2.831941 2.196058 3.881022 4.703200 3.105950 0.000000 4.918490 4.988497 2.175500 2.708932 1.102961 4.176800 6.315657 7.232496 3.144074 2.541675 0.000000 5.584341 4.952630 2.158090 3.270729 1.107670 4.513980 6.865212 7.957890 2.594059 3.605780 1.794011 0.000000 5.582426 4.952497 2.158006 3.269497 1.107687 4.513067 6.863062 7.954777 2.595371 3.603700 1.794011 1.772145 0.000000 2.123843 2.352535 4.987637 3.997755 6.440146 2.554502 1.095850 2.176987 4.910415 4.450991 6.704482 7.011963 7.010684 0.000000 3.389784 4.775748 6.981375 5.746974 8.293058 4.550900 2.115966 1.092932 7.156812 5.766861 8.282835 8.933338 8.930065 2.526006 0.000000 2.650674 4.770409 6.221837 4.873699 7.328024 4.068869 2.140170 1.093881 6.674214 4.567967 7.099365 8.020989 8.017200 3.144609 1.879551 0.000000 C6H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:5,8,3,7,4,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:16OO1C3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s1s2s4;s1;s7;s3;s4;s5;s5;s5;s7;s8;s8;/rC:;;;;;;;;;;;;;;;; 6.9184745 0.8411554 0.7535124 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= 2080 NPrTT= 10632 LenC2= 1968 LenP2D= 7105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.04D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.154680828730 -383.212432559336 -0.057751730606 -383.235944766688 -0.023512207352 -382.999557704179 0.236387062509 -383.347216243016 -0.347658538837 -383.358363914548 -0.011147671533 -383.360985333033 -0.002621418485 -383.361146022623 -0.000160689589 -383.361152911575 -0.000006888952 -383.361155392229 -0.000002480655 -383.361241028227 -0.000085635998 -383.361241058368 -0.000000030141 -383.361241080184 -0.000000021816 -383.361241095871 -0.000000015687 -383.361241101705 -0.000000005834 -383.361241102055 -0.000000000350 -383.361241102064 -0.000000000009 -383.361241102066 -0.000000000001 -383.361241102 18 3.815182222750e+02 -1.563062020760e+03 4.644029515400e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808896. IVT= 47734 IEndB= 47734 NGot= 4160749568 MDV= 4149860339 LenX= 4149860339 LenY= 4149850682 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11797392. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.88D-15 1.96D-09 XBig12= 3.28D+02 1.28D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.88D-15 1.96D-09 XBig12= 6.96D+01 1.99D+00. 48 vectors produced by pass 2 Test12= 3.88D-15 1.96D-09 XBig12= 2.17D-01 7.31D-02. 48 vectors produced by pass 3 Test12= 3.88D-15 1.96D-09 XBig12= 7.48D-05 1.64D-03. 28 vectors produced by pass 4 Test12= 3.88D-15 1.96D-09 XBig12= 6.15D-09 1.17D-05. 4 vectors produced by pass 5 Test12= 3.88D-15 1.96D-09 XBig12= 8.07D-13 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 224 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.309 -12.331 66.386 0.002 0.005 35.643 241.160 -41.029 136.258 -0.019 0.033 50.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT183.100S Sat Jun 3 08:20:25 2017 -18.81702 -18.76470 -10.03369 -9.96154 -9.93694 -9.92286 -9.91096 -9.90072 -1.01480 -0.94114 -0.74693 -0.70586 -0.65943 -0.58684 -0.51490 -0.49859 -0.47292 -0.41875 -0.40499 -0.39682 -0.39055 -0.38332 -0.36507 -0.35568 -0.33044 -0.31483 -0.30652 -0.24757 -0.23772 -0.21819 -0.09473 -0.02252 0.02413 0.07832 0.08785 0.10549 0.11088 0.12584 0.12651 0.15063 0.15069 0.17201 0.18891 0.20587 0.22925 0.23960 0.24125 0.25596 0.27874 0.28485 0.29411 0.30152 0.31945 0.33621 0.34666 0.35315 0.37202 0.38222 0.42006 0.43073 0.44455 0.44904 0.48052 0.53354 0.55442 0.57180 0.63198 0.68034 0.73218 0.76206 0.78564 0.79234 0.82481 0.86351 0.90208 0.92505 0.95841 1.03146 1.04161 1.07004 1.07245 1.16396 1.18780 1.25695 1.29390 1.32159 1.64959 1.71324 22.30919 22.37040 22.48088 22.59618 22.65626 22.69112 41.49145 41.53760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.282554 -0.246745 -0.064968 -0.335153 -0.732548 0.247509 0.048045 -0.571741 0.252158 0.261037 0.233761 0.237228 0.237268 0.256930 0.225493 0.234281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.282554 -0.246745 0.187190 -0.074117 -0.024291 0.247509 0.304975 -0.111967 0.00000 -6.74652084e-01 -5.94846650e-01 1.01663413e-03 1.44309461e+02 -1.23310509e+01 6.63857880e+01 2.08379067e-03 5.48961359e-03 3.56434077e+01 -0.0006 -0.0004 0.0005 4.6962 6.4829 13.8488 75.2566 115.9599 117.1775 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 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 75.1763 115.9596 117.1757 148.6377 205.8879 227.9676 242.0525 360.8867 392.5886 445.6046 650.8142 696.9577 709.9224 840.7796 841.3882 904.7154 913.4092 972.9075 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